Results from an EMSL Arrows Calculation
 |
EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.
Link back to EMSL Arrows API
##################### start nwoutput #######################
nwout file for Id=75765
bylaska@archive.emsl.pnl.gov:chemdb2/22/30/tifany-153814.out00-46327-2022-7-25-9:14:5
argument 1 = /people/bylaska/Work/SNWC/tifany-153814-perm/tifany-153814.nw
============================== echo of input deck ==============================
permanent_dir /people/bylaska/Work/SNWC/tifany-153814-perm
scratch_dir /people/bylaska/Work/SNWC/tifany-153814-perm
######################### START NWCHEM INPUT DECK - NWJOB 783325 ########################
#
# queue_nwchem_JobId: 62d5a619bfd2e970d58fee3b
# queue_nwchem_restart_count: 0
#
#nwchem_input tifany-153814.nw
#nwchem_output tifany-153814.out00
#nwchem_done tifany-153814.done
#
#mformula_off
#
#transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr *.dat *.meta_gaussians *.cube
#
#permdir tifany-153814-perm
#deletescratch yes
#queuesave no
#
#machine econstance
#cputime 23:00:00
#ncpus 48
#queue regular
#account mq_bylaska
#
######################### START NWCHEM INPUT DECK - NWJOB 153814 ########################
#
# NWChemJobId: 62671001cdb04cbd5bb9cbf8
#
# NWChem Input Generation (tnt_submit5) - The current time is Mon Apr 25 14:17:15 2022
# - adding tag osmiles:O=C1[CH]C=C(c2c1oc1cccc(c1c2=O)O)O:osmiles to input deck.
#
# - pubchem_synonyms = ['']
#
# - queue_number = 153814
# - mformula = C13H7O5
# - name = Oc1cccc2c1c(=O)c1c(o2)c([O])ccc1O
# - smiles = O=C1[CH]C=C(c2c1oc1cccc(c1c2=O)O)O
# - csmiles = O=C1[CH]C=C(c2c1oc1cccc(c1c2=O)O)O
# - InChI = InChI=1S/C13H7O5/c14-6-2-1-3-9-10(6)12(17)11-7(15)4-5-8(16)13(11)18-9/h1-5,14-15H
# - InChIKey = DFQCGOBWLPVLLA-UHFFFAOYSA-N
# - pubchem_cid = 0
# - pubchem_smiles =
# - pubchem_iupac =
# - pubchem_synonym0 =
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = b3lyp
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = b3lyp
# - basis_property = default
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - 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 __ O __ H
# __ _/ \_ _/ _/ \_ __
# \_ _/ _ \__ _/ \_ __/ \_ _/
# \_ _/ \_ \_ _/ \_ _/ \_ _/
# \_/ \_ \_/ \__/ \_./
# | \__ | \ |
# | | | | | |
# | | | | | |
# | | | | | |
# | | | | | |
# | | | | | |
# __ _ __ __ _ _
# _/ \_ ___/_/ \_ _/ \_ ___/_/ \_
# _/ \_ __/ __/ \_ __/ \__ __/ _/ \_
# __/ \_ _/ \_ _/ \_ _/ \__
# H \__/ \__/ \__/ H
# | || |
# | || |
# | || |
# | || |
# | || |
#
# O O O
#
# _/ \_
# / \
# H / \ H
#
#
#
#
#
title "swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1"
#
#vtag= osmiles:O=C1[CH]C=C(c2c1oc1cccc(c1c2=O)O)O:osmiles
echo
start dft-b3lyp-153814
memory 1900 mb
charge -1
geometry units angstroms print xyz noautosym
O -2.458509 2.727646 -0.000508
C -1.108077 2.652064 -0.000118
C -0.329352 3.805408 0.000153
C 1.058829 3.724283 0.000398
C 1.694139 2.496912 0.000286
C 0.908016 1.350668 0.000025
C -0.493659 1.374889 -0.000068
C -1.254657 0.102920 0.000126
O -2.469365 0.053450 0.000239
C -0.404066 -1.121890 0.000228
C 0.979094 -1.005785 -0.000012
O 1.606542 0.177320 -0.000171
C 1.898211 -2.150755 -0.000100
O 3.132295 -1.998736 -0.000371
C 1.262120 -3.440837 0.000155
C -0.098520 -3.567528 0.000482
C -0.943037 -2.438814 0.000563
O -2.276537 -2.598903 0.000898
H -2.720624 3.654320 0.000131
H -0.817740 4.771837 0.000143
H 1.645022 4.632487 0.000653
H 2.768718 2.399156 0.000393
H 1.910471 -4.305115 0.000074
H -0.555641 -4.550500 0.000658
H -2.485740 -3.540130 0.001826
end
basis "ao basis" cartesian print
C library "6-311++G(2d,2p)"
H library "6-311++G(2d,2p)"
O library "6-311++G(2d,2p)"
end
dft
direct
noio
grid nodisk
mult 1
xc b3lyp
iterations 5001
end
driver; default; maxiter 50; clear; end
task dft optimize ignore
task dft freq numerical
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 1.576000 1.635000 1.635000 1.635000 1.635000 1.635000 1.635000 2.096000 1.576000 1.635000 1.635000 1.576000 1.635000 1.576000 1.635000 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-b3lyp-153814.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
63
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-b3lyp-153814.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
64
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 153814 ########################
# queue_name: nwchem :queue_name
# label:tifany-153814.nw curdir=raspberry:/Projects/ForTifany/tifany-153814 :label
# ARROWS_PASSWORD:05291999:ARROWS_PASSWORD
#submit_machine:raspberry:submit_machine submit_dir:/media/Arrows/ForTifany/tifany-153814:submit_dir
######################### END NWCHEM INPUT DECK - NWJOB 783325 ########################
================================================================================
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 = node397.local
program = /scratch/nwchem
date = Sun Jul 24 10:56:15 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-153814-perm/tifany-153814.nw
prefix = dft-b3lyp-153814.
data base = /people/bylaska/Work/SNWC/tifany-153814-perm/dft-b3lyp-153814.db
status = startup
nproc = 48
time left = -1s
Memory information
------------------
heap = 62259196 doubles = 475.0 Mbytes
stack = 62259201 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036797 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /people/bylaska/Work/SNWC/tifany-153814-perm
0 scratch = /people/bylaska/Work/SNWC/tifany-153814-perm
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
---------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -2.45078196 2.72254615 -0.00064626
2 C 6.0000 -1.10034996 2.64696415 -0.00025626
3 C 6.0000 -0.32162496 3.80030815 0.00001474
4 C 6.0000 1.06655604 3.71918315 0.00025974
5 C 6.0000 1.70186604 2.49181215 0.00014774
6 C 6.0000 0.91574304 1.34556815 -0.00011326
7 C 6.0000 -0.48593196 1.36978915 -0.00020626
8 C 6.0000 -1.24692996 0.09782015 -0.00001226
9 O 8.0000 -2.46163796 0.04835015 0.00010074
10 C 6.0000 -0.39633896 -1.12698985 0.00008974
11 C 6.0000 0.98682104 -1.01088485 -0.00015026
12 O 8.0000 1.61426904 0.17222015 -0.00030926
13 C 6.0000 1.90593804 -2.15585485 -0.00023826
14 O 8.0000 3.14002204 -2.00383585 -0.00050926
15 C 6.0000 1.26984704 -3.44593685 0.00001674
16 C 6.0000 -0.09079296 -3.57262785 0.00034374
17 C 6.0000 -0.93530996 -2.44391385 0.00042474
18 O 8.0000 -2.26880996 -2.60400285 0.00075974
19 H 1.0000 -2.71289696 3.64922015 -0.00000726
20 H 1.0000 -0.81001296 4.76673715 0.00000474
21 H 1.0000 1.65274904 4.62738715 0.00051474
22 H 1.0000 2.77644504 2.39405615 0.00025474
23 H 1.0000 1.91819804 -4.31021485 -0.00006426
24 H 1.0000 -0.54791396 -4.55559985 0.00051974
25 H 1.0000 -2.47801296 -3.54522985 0.00168774
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 1256.9698507413
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 -0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.35255
2 Stretch 1 19 0.96303
3 Stretch 2 3 1.39162
4 Stretch 2 7 1.41728
5 Stretch 3 4 1.39055
6 Stretch 3 20 1.08282
7 Stretch 4 5 1.38205
8 Stretch 4 21 1.08095
9 Stretch 5 6 1.38992
10 Stretch 5 22 1.07902
11 Stretch 6 7 1.40188
12 Stretch 6 12 1.36553
13 Stretch 7 8 1.48224
14 Stretch 8 9 1.21571
15 Stretch 8 10 1.49120
16 Stretch 10 11 1.38802
17 Stretch 10 17 1.42295
18 Stretch 11 12 1.33919
19 Stretch 11 13 1.46824
20 Stretch 13 14 1.24341
21 Stretch 13 15 1.43838
22 Stretch 15 16 1.36653
23 Stretch 15 23 1.08043
24 Stretch 16 17 1.40968
25 Stretch 16 24 1.08406
26 Stretch 17 18 1.34308
27 Stretch 18 25 0.96420
28 Bend 1 2 3 120.82335
29 Bend 1 2 7 118.89451
30 Bend 2 1 19 108.99727
31 Bend 2 3 4 120.68223
32 Bend 2 3 20 119.16332
33 Bend 2 7 6 116.68106
34 Bend 2 7 8 123.41753
35 Bend 3 2 7 120.28213
36 Bend 3 4 5 120.71147
37 Bend 3 4 21 119.49535
38 Bend 4 3 20 120.15445
39 Bend 4 5 6 118.18977
40 Bend 4 5 22 122.56489
41 Bend 5 4 21 119.79318
42 Bend 5 6 7 123.45334
43 Bend 5 6 12 114.79020
44 Bend 6 5 22 119.24534
45 Bend 6 7 8 119.90141
46 Bend 6 12 11 121.29471
47 Bend 7 6 12 121.75646
48 Bend 7 8 9 123.22351
49 Bend 7 8 10 114.32988
50 Bend 8 10 11 119.98046
51 Bend 8 10 17 122.96370
52 Bend 9 8 10 122.44660
53 Bend 10 11 12 122.73706
54 Bend 10 11 13 123.95726
55 Bend 10 17 16 120.93816
56 Bend 10 17 18 119.10327
57 Bend 11 10 17 117.05584
58 Bend 11 13 14 121.73299
59 Bend 11 13 15 114.99830
60 Bend 12 11 13 113.30568
61 Bend 13 15 16 121.56573
62 Bend 13 15 23 116.87788
63 Bend 14 13 15 123.26870
64 Bend 15 16 17 121.48472
65 Bend 15 16 24 120.25985
66 Bend 16 15 23 121.55639
67 Bend 16 17 18 119.95857
68 Bend 17 16 24 118.25544
69 Bend 17 18 25 109.37691
70 Torsion 1 2 3 4 -179.99254
71 Torsion 1 2 3 20 0.00575
72 Torsion 1 2 7 6 179.98548
73 Torsion 1 2 7 8 -0.02541
74 Torsion 2 3 4 5 0.00441
75 Torsion 2 3 4 21 -179.99717
76 Torsion 2 7 6 5 0.01074
77 Torsion 2 7 6 12 -179.98762
78 Torsion 2 7 8 9 0.00107
79 Torsion 2 7 8 10 -179.99656
80 Torsion 3 2 1 19 -0.04276
81 Torsion 3 2 7 6 -0.01086
82 Torsion 3 2 7 8 179.97825
83 Torsion 3 4 5 6 -0.00478
84 Torsion 3 4 5 22 179.99521
85 Torsion 4 3 2 7 0.00374
86 Torsion 4 5 6 7 -0.00305
87 Torsion 4 5 6 12 179.99541
88 Torsion 5 4 3 20 -179.99386
89 Torsion 5 6 7 8 -179.97878
90 Torsion 5 6 12 11 179.97899
91 Torsion 6 5 4 21 179.99680
92 Torsion 6 7 8 9 179.98985
93 Torsion 6 7 8 10 -0.00779
94 Torsion 6 12 11 10 0.00636
95 Torsion 6 12 11 13 -179.99291
96 Torsion 7 2 1 19 179.96091
97 Torsion 7 2 3 20 -179.99798
98 Torsion 7 6 5 22 179.99696
99 Torsion 7 6 12 11 -0.02252
100 Torsion 7 8 10 11 -0.00724
101 Torsion 7 8 10 17 179.99292
102 Torsion 8 7 6 12 0.02286
103 Torsion 8 10 11 12 0.00852
104 Torsion 8 10 11 13 -179.99229
105 Torsion 8 10 17 16 179.99215
106 Torsion 8 10 17 18 -0.00477
107 Torsion 9 8 10 11 179.99510
108 Torsion 9 8 10 17 -0.00473
109 Torsion 10 11 13 14 179.99707
110 Torsion 10 11 13 15 -0.00318
111 Torsion 10 17 16 15 0.00364
112 Torsion 10 17 16 24 -179.99463
113 Torsion 10 17 18 25 -179.95405
114 Torsion 11 10 17 16 -0.00769
115 Torsion 11 10 17 18 179.99539
116 Torsion 11 13 15 16 -0.00133
117 Torsion 11 13 15 23 179.99856
118 Torsion 12 6 5 22 -0.00458
119 Torsion 12 11 10 17 -179.99163
120 Torsion 12 11 13 14 -0.00367
121 Torsion 12 11 13 15 179.99608
122 Torsion 13 11 10 17 0.00756
123 Torsion 13 15 16 17 0.00104
124 Torsion 13 15 16 24 179.99927
125 Torsion 14 13 15 16 179.99842
126 Torsion 14 13 15 23 -0.00169
127 Torsion 15 16 17 18 -179.99946
128 Torsion 16 17 18 25 0.04899
129 Torsion 17 16 15 23 -179.99884
130 Torsion 18 17 16 24 0.00227
131 Torsion 20 3 4 21 0.00457
132 Torsion 21 4 5 22 -0.00321
133 Torsion 23 15 16 24 -0.00061
XYZ format geometry
-------------------
25
geometry
O -2.45078196 2.72254615 -0.00064626
C -1.10034996 2.64696415 -0.00025626
C -0.32162496 3.80030815 0.00001474
C 1.06655604 3.71918315 0.00025974
C 1.70186604 2.49181215 0.00014774
C 0.91574304 1.34556815 -0.00011326
C -0.48593196 1.36978915 -0.00020626
C -1.24692996 0.09782015 -0.00001226
O -2.46163796 0.04835015 0.00010074
C -0.39633896 -1.12698985 0.00008974
C 0.98682104 -1.01088485 -0.00015026
O 1.61426904 0.17222015 -0.00030926
C 1.90593804 -2.15585485 -0.00023826
O 3.14002204 -2.00383585 -0.00050926
C 1.26984704 -3.44593685 0.00001674
C -0.09079296 -3.57262785 0.00034374
C -0.93530996 -2.44391385 0.00042474
O -2.26880996 -2.60400285 0.00075974
H -2.71289696 3.64922015 -0.00000726
H -0.81001296 4.76673715 0.00000474
H 1.65274904 4.62738715 0.00051474
H 2.77644504 2.39405615 0.00025474
H 1.91819804 -4.31021485 -0.00006426
H -0.54791396 -4.55559985 0.00051974
H -2.47801296 -3.54522985 0.00168774
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 O | 2.55594 | 1.35255
3 C | 2 C | 2.62979 | 1.39162
4 C | 3 C | 2.62776 | 1.39055
5 C | 4 C | 2.61169 | 1.38205
6 C | 5 C | 2.62656 | 1.38992
7 C | 2 C | 2.67827 | 1.41728
7 C | 6 C | 2.64918 | 1.40188
8 C | 7 C | 2.80102 | 1.48224
9 O | 8 C | 2.29737 | 1.21571
10 C | 8 C | 2.81795 | 1.49120
11 C | 10 C | 2.62299 | 1.38802
12 O | 6 C | 2.58049 | 1.36553
12 O | 11 C | 2.53070 | 1.33919
13 C | 11 C | 2.77457 | 1.46824
14 O | 13 C | 2.34971 | 1.24341
15 C | 13 C | 2.71814 | 1.43838
16 C | 15 C | 2.58236 | 1.36653
17 C | 10 C | 2.68898 | 1.42295
17 C | 16 C | 2.66391 | 1.40968
18 O | 17 C | 2.53804 | 1.34308
19 H | 1 O | 1.81987 | 0.96303
20 H | 3 C | 2.04624 | 1.08282
21 H | 4 C | 2.04270 | 1.08095
22 H | 5 C | 2.03905 | 1.07902
23 H | 15 C | 2.04172 | 1.08043
24 H | 16 C | 2.04858 | 1.08406
25 H | 18 O | 1.82207 | 0.96420
------------------------------------------------------------------------------
number of included internuclear distances: 27
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 O | 19 H | 109.00
1 O | 2 C | 3 C | 120.82
1 O | 2 C | 7 C | 118.89
3 C | 2 C | 7 C | 120.28
2 C | 3 C | 4 C | 120.68
2 C | 3 C | 20 H | 119.16
4 C | 3 C | 20 H | 120.15
3 C | 4 C | 5 C | 120.71
3 C | 4 C | 21 H | 119.50
5 C | 4 C | 21 H | 119.79
4 C | 5 C | 6 C | 118.19
4 C | 5 C | 22 H | 122.56
6 C | 5 C | 22 H | 119.25
5 C | 6 C | 7 C | 123.45
5 C | 6 C | 12 O | 114.79
7 C | 6 C | 12 O | 121.76
2 C | 7 C | 6 C | 116.68
2 C | 7 C | 8 C | 123.42
6 C | 7 C | 8 C | 119.90
7 C | 8 C | 9 O | 123.22
7 C | 8 C | 10 C | 114.33
9 O | 8 C | 10 C | 122.45
8 C | 10 C | 11 C | 119.98
8 C | 10 C | 17 C | 122.96
11 C | 10 C | 17 C | 117.06
10 C | 11 C | 12 O | 122.74
10 C | 11 C | 13 C | 123.96
12 O | 11 C | 13 C | 113.31
6 C | 12 O | 11 C | 121.29
11 C | 13 C | 14 O | 121.73
11 C | 13 C | 15 C | 115.00
14 O | 13 C | 15 C | 123.27
13 C | 15 C | 16 C | 121.57
13 C | 15 C | 23 H | 116.88
16 C | 15 C | 23 H | 121.56
15 C | 16 C | 17 C | 121.48
15 C | 16 C | 24 H | 120.26
17 C | 16 C | 24 H | 118.26
10 C | 17 C | 16 C | 120.94
10 C | 17 C | 18 O | 119.10
16 C | 17 C | 18 O | 119.96
17 C | 18 O | 25 H | 109.38
------------------------------------------------------------------------------
number of included internuclear angles: 42
==============================================================================
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
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
O 6-311++G(2d,2p) 11 27 5s4p2d
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
no constraints, skipping 0.000000000000000E+000
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 5.0D-06
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix = autoz
-------------------
Energy Minimization
-------------------
Names of Z-matrix variables
1 2 3 4 5
6 7 8 9 10
11 12 13 14 15
16 17 18 19 20
21 22 23 24 25
26 27 28 29 30
31 32 33 34 35
36 37 38 39 40
41 42 43 44 45
46 47 48 49 50
51 52 53 54 55
56 57 58 59 60
61 62 63 64 65
66 67 68 69 70
71 72 73 74 75
76 77 78 79 80
81 82 83 84 85
86 87 88 89 90
91 92 93 94 95
96 97 98 99 100
101 102 103 104 105
106 107 108 109 110
111 112 113 114 115
116 117 118 119 120
121 122 123 124 125
126 127 128 129 130
131 132 133
Variables with the same non-blank name are constrained to be equal
Using diagonal initial Hessian
Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
--------
Step 0
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -2.45078196 2.72254615 -0.00064626
2 C 6.0000 -1.10034996 2.64696415 -0.00025626
3 C 6.0000 -0.32162496 3.80030815 0.00001474
4 C 6.0000 1.06655604 3.71918315 0.00025974
5 C 6.0000 1.70186604 2.49181215 0.00014774
6 C 6.0000 0.91574304 1.34556815 -0.00011326
7 C 6.0000 -0.48593196 1.36978915 -0.00020626
8 C 6.0000 -1.24692996 0.09782015 -0.00001226
9 O 8.0000 -2.46163796 0.04835015 0.00010074
10 C 6.0000 -0.39633896 -1.12698985 0.00008974
11 C 6.0000 0.98682104 -1.01088485 -0.00015026
12 O 8.0000 1.61426904 0.17222015 -0.00030926
13 C 6.0000 1.90593804 -2.15585485 -0.00023826
14 O 8.0000 3.14002204 -2.00383585 -0.00050926
15 C 6.0000 1.26984704 -3.44593685 0.00001674
16 C 6.0000 -0.09079296 -3.57262785 0.00034374
17 C 6.0000 -0.93530996 -2.44391385 0.00042474
18 O 8.0000 -2.26880996 -2.60400285 0.00075974
19 H 1.0000 -2.71289696 3.64922015 -0.00000726
20 H 1.0000 -0.81001296 4.76673715 0.00000474
21 H 1.0000 1.65274904 4.62738715 0.00051474
22 H 1.0000 2.77644504 2.39405615 0.00025474
23 H 1.0000 1.91819804 -4.31021485 -0.00006426
24 H 1.0000 -0.54791396 -4.55559985 0.00051974
25 H 1.0000 -2.47801296 -3.54522985 0.00168774
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 1256.9698507413
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 -0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 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
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 25
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
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: 556
number of shells: 240
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 21.0 434
C 0.70 49 21.0 434
H 0.35 45 22.0 434
Grid pruning is: on
Number of quadrature shells: 1197
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 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.46111E-08
Largest S eigenvalue : 9.05915E-06
!! The overlap matrix has 11 vectors deemed linearly dependent with
eigenvalues:
5.46D-08 1.97D-07 2.62D-07 3.13D-07 1.09D-06 1.24D-06 2.29D-06 3.35D-06
3.62D-06 4.31D-06 9.06D-06
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -867.08618809
Renormalizing density from 125.00 to 126
Non-variational initial energy
------------------------------
Total energy = -883.286193
1-e energy = -3707.783279
2-e energy = 1567.527235
HOMO = -0.003883
LUMO = 0.119651
Time after variat. SCF: 21.1
Time prior to 1st pass: 21.2
Grid integrated density: 126.138299238168
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.08 62080388
Stack Space remaining (MW): 62.26 62255468
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -873.1770142912 -2.13D+03 2.53D+02 1.75D+02 40.4
Grid integrated density: 125.999845666009
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 2 -863.2988205401 9.88D+00 1.48D+02 5.84D+01 71.3
d= 0,ls=0.5,diis 3 -855.8600687116 7.44D+00 4.87D+00 1.29D+02 102.3
d= 0,ls=0.5,diis 4 -868.2492256578 -1.24D+01 6.98D+00 3.86D+01 123.4
d= 0,ls=0.5,diis 5 -870.6827945184 -2.43D+00 9.32D+00 1.76D+01 154.3
d= 0,ls=0.5,diis 6 -872.2030858560 -1.52D+00 1.15D+01 9.10D+00 185.9
d= 0,ls=0.5,diis 7 -872.8910669010 -6.88D-01 1.10D+01 5.65D+00 217.2
d= 0,ls=0.5,diis 8 -873.2807683354 -3.90D-01 1.01D+01 4.52D+00 248.2
d= 0,ls=0.5,diis 9 -873.5963183659 -3.16D-01 1.05D+01 3.34D+00 279.2
d= 0,ls=0.5,diis 10 -873.8516999119 -2.55D-01 1.24D+01 2.64D+00 310.2
d= 0,ls=0.5,diis 11 -874.0905269776 -2.39D-01 7.27D+01 1.92D+00 341.3
d= 0,ls=0.5,diis 12 -875.3179951412 -1.23D+00 2.61D+01 6.93D-01 371.8
d= 0,ls=0.5,diis 13 -875.4761909082 -1.58D-01 2.20D+01 1.44D-01 402.3
d= 0,ls=0.5,diis 14 -875.5509421928 -7.48D-02 1.72D+01 8.04D-02 433.1
d= 0,ls=0.5,diis 15 -875.6167989053 -6.59D-02 1.25D+01 6.90D-02 453.4
d= 0,ls=0.5,diis 16 -875.6942790885 -7.75D-02 8.88D+00 8.69D-02 472.9
d= 0,ls=0.5,diis 17 -875.7820210757 -8.77D-02 5.60D+00 1.26D-01 500.9
d= 0,ls=0.5,diis 18 -875.8576291789 -7.56D-02 3.25D+00 1.49D-01 519.9
d= 0,ls=0.5,diis 19 -875.9152063567 -5.76D-02 1.71D+00 1.22D-01 538.3
Resetting Diis
d= 0,ls=0.5,diis 20 -875.9590272208 -4.38D-02 8.40D-01 5.22D-02 562.3
d= 0,ls=0.5,diis 21 -875.9839657792 -2.49D-02 4.34D-01 2.18D-02 588.1
d= 0,ls=0.5,diis 22 -875.9964703569 -1.25D-02 2.32D-01 1.26D-02 612.3
d= 0,ls=0.5,diis 23 -876.0043499017 -7.88D-03 1.35D-01 8.30D-03 634.5
d= 0,ls=0.5,diis 24 -876.0099709438 -5.62D-03 6.89D-02 5.43D-03 655.1
d= 0,ls=0.5,diis 25 -876.0136253134 -3.65D-03 3.56D-02 3.12D-03 671.2
d= 0,ls=0.5,diis 26 -876.0159772758 -2.35D-03 1.92D-02 1.97D-03 690.9
d= 0,ls=0.5,diis 27 -876.0175478949 -1.57D-03 1.08D-02 1.33D-03 706.5
d= 0,ls=0.5,diis 28 -876.0186039937 -1.06D-03 6.26D-03 8.72D-04 722.5
d= 0,ls=0.5,diis 29 -876.0193137612 -7.10D-04 3.79D-03 6.01D-04 742.5
d= 0,ls=0.5,diis 30 -876.0197989870 -4.85D-04 2.38D-03 4.18D-04 758.4
d= 0,ls=0.5,diis 31 -876.0201402409 -3.41D-04 1.57D-03 2.83D-04 774.4
d= 0,ls=0.5,diis 32 -876.0203802245 -2.40D-04 1.08D-03 1.98D-04 790.5
d= 0,ls=0.5,diis 33 -876.0205507808 -1.71D-04 7.47D-04 1.40D-04 810.2
d= 0,ls=0.5,diis 34 -876.0206723431 -1.22D-04 5.51D-04 9.97D-05 826.0
d= 0,ls=0.5,diis 35 -876.0207596332 -8.73D-05 4.13D-04 7.73D-05 842.0
d= 0,ls=0.5,diis 36 -876.0208239598 -6.43D-05 3.16D-04 5.44D-05 857.9
d= 0,ls=0.5,diis 37 -876.0208708403 -4.69D-05 2.48D-04 3.93D-05 873.6
d= 0,ls=0.5,diis 38 -876.0209048005 -3.40D-05 1.96D-04 2.90D-05 889.3
d= 0,ls=0.5,diis 39 -876.0209298470 -2.50D-05 1.57D-04 2.11D-05 905.5
d= 0,ls=0.5,diis 40 -876.0209482373 -1.84D-05 1.28D-04 1.52D-05 921.2
d= 0,ls=0.5,diis 41 -876.0209615718 -1.33D-05 1.04D-04 1.19D-05 937.3
d= 0,ls=0.5,diis 42 -876.0209714894 -9.92D-06 8.54D-05 9.03D-06 952.9
d= 0,ls=0.5,diis 43 -876.0209789119 -7.42D-06 7.15D-05 6.53D-06 968.3
d= 0,ls=0.5,diis 44 -876.0209843453 -5.43D-06 5.97D-05 4.93D-06 984.3
d= 0,ls=0.5,diis 45 -876.0209884461 -4.10D-06 4.94D-05 3.44D-06 1000.6
d= 0,ls=0.5,diis 46 -876.0209914554 -3.01D-06 4.23D-05 2.64D-06 1016.3
d= 0,ls=0.5,diis 47 -876.0209936985 -2.24D-06 3.56D-05 1.93D-06 1032.6
d= 0,ls=0.5,diis 48 -876.0209953607 -1.66D-06 2.99D-05 1.49D-06 1052.5
d= 0,ls=0.5,diis 49 -876.0209966075 -1.25D-06 2.56D-05 1.17D-06 1068.8
d= 0,ls=0.5,diis 50 -876.0209975406 -9.33D-07 2.19D-05 8.83D-07 1084.4
d= 0,ls=0.5,diis 51 -876.0209982463 -7.06D-07 1.86D-05 6.33D-07 1100.1
d= 0,ls=0.5,diis 52 -876.0209987732 -5.27D-07 1.58D-05 4.74D-07 1116.3
d= 0,ls=0.5,diis 53 -876.0209991664 -3.93D-07 1.37D-05 3.70D-07 1135.8
d= 0,ls=0.5,diis 54 -876.0209994621 -2.96D-07 1.17D-05 2.74D-07 1152.0
d= 0,ls=0.5,diis 55 -876.0209996830 -2.21D-07 1.01D-05 2.16D-07 1171.7
d= 0,ls=0.5,diis 56 -876.0209998500 -1.67D-07 8.70D-06 1.69D-07 1191.2
Total DFT energy = -876.020999976578
One electron energy = -3709.009164185283
Coulomb energy = 1692.637739185172
Exchange-Corr. energy = -116.619425717797
Nuclear repulsion energy = 1256.969850741330
Numeric. integr. density = 125.999985251403
Total iterative time = 1189.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.906412D+01
MO Center= -2.5D+00, 2.7D+00, -6.5D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551325 1 O s 2 0.469578 1 O s
38 -0.026728 2 C px
Vector 2 Occ=2.000000D+00 E=-1.905878D+01
MO Center= 1.6D+00, 1.7D-01, -3.1D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.551332 12 O s 299 0.469477 12 O s
307 -0.030477 12 O s 199 0.025786 8 C s
Vector 3 Occ=2.000000D+00 E=-1.901273D+01
MO Center= -2.3D+00, -2.6D+00, 7.6D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
460 0.551322 18 O s 461 0.469568 18 O s
443 -0.026759 17 C px
Vector 4 Occ=2.000000D+00 E=-1.896135D+01
MO Center= -2.5D+00, 4.8D-02, 1.0D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.551302 9 O s 218 0.469568 9 O s
200 -0.034336 8 C px
Vector 5 Occ=2.000000D+00 E=-1.888871D+01
MO Center= 3.1D+00, -2.0D+00, -5.1D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 0.551320 14 O s 353 0.469599 14 O s
335 0.025567 13 C px
Vector 6 Occ=2.000000D+00 E=-1.014922D+01
MO Center= -1.1D+00, 2.6D+00, -2.6D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.563026 2 C s 29 0.462924 2 C s
Vector 7 Occ=2.000000D+00 E=-1.013815D+01
MO Center= 9.2D-01, 1.3D+00, -1.1D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.563001 6 C s 137 0.462888 6 C s
145 -0.028377 6 C s 141 0.025458 6 C s
Vector 8 Occ=2.000000D+00 E=-1.012880D+01
MO Center= -1.2D+00, 9.8D-02, -1.2D-05, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.563079 8 C s 191 0.462724 8 C s
195 0.026527 8 C s
Vector 9 Occ=2.000000D+00 E=-1.008816D+01
MO Center= 1.1D+00, 3.7D+00, 2.6D-04, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.562651 4 C s 83 0.462906 4 C s
Vector 10 Occ=2.000000D+00 E=-1.008406D+01
MO Center= 9.9D-01, -1.0D+00, -1.5D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.562948 11 C s 272 0.462845 11 C s
280 -0.032393 11 C s 276 0.025703 11 C s
Vector 11 Occ=2.000000D+00 E=-1.008180D+01
MO Center= -9.4D-01, -2.4D+00, 4.2D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
433 0.563005 17 C s 434 0.462883 17 C s
Vector 12 Occ=2.000000D+00 E=-1.007594D+01
MO Center= -3.2D-01, 3.8D+00, 1.5D-05, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.562685 3 C s 56 0.462874 3 C s
176 -0.027208 7 C s 257 0.025456 10 C s
Vector 13 Occ=2.000000D+00 E=-1.007492D+01
MO Center= -4.9D-01, 1.4D+00, -2.1D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.562868 7 C s 164 0.462872 7 C s
95 0.037978 4 C s 172 -0.032426 7 C s
168 0.026897 7 C s
Vector 14 Occ=2.000000D+00 E=-1.006912D+01
MO Center= 1.7D+00, 2.5D+00, 1.5D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.562780 5 C s 110 0.462921 5 C s
Vector 15 Occ=2.000000D+00 E=-1.006042D+01
MO Center= 1.9D+00, -2.2D+00, -2.4D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.563016 13 C s 326 0.462889 13 C s
286 -0.025511 11 C py
Vector 16 Occ=2.000000D+00 E=-1.004186D+01
MO Center= -4.0D-01, -1.1D+00, 9.0D-05, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.562891 10 C s 245 0.462866 10 C s
253 -0.028067 10 C s 249 0.026835 10 C s
Vector 17 Occ=2.000000D+00 E=-1.002859D+01
MO Center= -9.0D-02, -3.6D+00, 3.4D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.562776 16 C s 407 0.462944 16 C s
176 0.025877 7 C s 257 -0.026005 10 C s
Vector 18 Occ=2.000000D+00 E=-1.000951D+01
MO Center= 1.3D+00, -3.4D+00, 1.7D-05, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
379 0.562762 15 C s 380 0.463009 15 C s
Vector 19 Occ=2.000000D+00 E=-9.848127D-01
MO Center= 1.2D+00, 3.0D-01, -2.6D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 0.480097 12 O s 307 0.442343 12 O s
299 -0.169265 12 O s 141 0.159342 6 C s
276 0.149307 11 C s 174 -0.110842 7 C py
298 -0.105890 12 O s 6 0.102679 1 O s
311 0.101436 12 O s 255 0.094548 10 C py
Vector 20 Occ=2.000000D+00 E=-9.795245D-01
MO Center= -2.1D+00, 2.7D+00, -4.6D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.494390 1 O s 10 0.412114 1 O s
33 0.174278 2 C s 2 -0.172588 1 O s
38 0.122737 2 C px 145 0.116792 6 C s
1 -0.107933 1 O s 303 -0.106908 12 O s
173 -0.105490 7 C px 307 -0.099226 12 O s
Vector 21 Occ=2.000000D+00 E=-9.332766D-01
MO Center= -2.0D+00, -2.6D+00, 8.0D-04, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
465 0.498159 18 O s 469 0.419020 18 O s
438 0.173584 17 C s 461 -0.174191 18 O s
443 0.125806 17 C px 280 0.120783 11 C s
254 -0.119082 10 C px 460 -0.108937 18 O s
547 0.087438 25 H s 388 0.078195 15 C s
Vector 22 Occ=2.000000D+00 E=-9.012363D-01
MO Center= -2.1D+00, 2.9D-03, 8.5D-05, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.467015 9 O s 226 0.377673 9 O s
195 0.262387 8 C s 218 -0.163971 9 O s
223 0.111031 9 O px 217 -0.102624 9 O s
191 -0.100601 8 C s 196 -0.094811 8 C px
465 -0.094894 18 O s 192 -0.085657 8 C px
Vector 23 Occ=2.000000D+00 E=-8.259321D-01
MO Center= 2.7D+00, -2.0D+00, -4.1D-04, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 0.461864 14 O s 361 0.375638 14 O s
330 0.268476 13 C s 353 -0.162522 14 O s
358 -0.105627 14 O px 326 -0.103199 13 C s
352 -0.101747 14 O s 331 0.086483 13 C px
327 0.076268 13 C px 335 -0.071899 13 C px
Vector 24 Occ=2.000000D+00 E=-7.625762D-01
MO Center= 3.6D-01, 2.5D+00, -2.0D-05, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.222341 4 C s 114 0.207501 5 C s
60 0.200648 3 C s 141 0.190195 6 C s
168 0.182454 7 C s 33 0.168079 2 C s
172 0.138943 7 C s 118 0.119463 5 C s
64 0.115524 3 C s 307 -0.096226 12 O s
Vector 25 Occ=2.000000D+00 E=-6.987312D-01
MO Center= 1.2D-01, -1.6D+00, 8.7D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.258261 10 C s 276 0.195125 11 C s
411 0.177645 16 C s 438 0.178231 17 C s
384 0.141071 15 C s 280 0.140194 11 C s
253 0.136707 10 C s 357 -0.107178 14 O s
361 -0.107273 14 O s 442 0.101460 17 C s
Vector 26 Occ=2.000000D+00 E=-6.706642D-01
MO Center= 1.3D-01, 2.0D+00, -2.0D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.287418 7 C s 87 -0.250313 4 C s
60 -0.180211 3 C s 141 0.153596 6 C s
172 0.142051 7 C s 95 -0.138075 4 C s
64 -0.112010 3 C s 164 -0.110593 7 C s
114 -0.102619 5 C s 91 -0.101853 4 C s
Vector 27 Occ=2.000000D+00 E=-6.562140D-01
MO Center= 3.5D-01, 1.3D+00, -2.1D-05, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.232566 5 C s 60 -0.215630 3 C s
141 0.210101 6 C s 33 -0.208454 2 C s
411 0.141305 16 C s 145 0.121170 6 C s
384 0.110736 15 C s 305 0.107865 12 O py
118 0.107112 5 C s 6 0.101250 1 O s
Vector 28 Occ=2.000000D+00 E=-6.227344D-01
MO Center= 1.3D-01, -1.1D+00, 8.2D-05, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 -0.244865 16 C s 249 0.223786 10 C s
384 -0.220096 15 C s 33 -0.145497 2 C s
415 -0.139457 16 C s 276 0.126883 11 C s
253 0.112274 10 C s 87 0.110958 4 C s
114 0.106759 5 C s 195 0.099417 8 C s
Vector 29 Occ=2.000000D+00 E=-5.728282D-01
MO Center= 2.6D-01, -1.6D-01, 5.0D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
438 -0.200439 17 C s 276 0.186688 11 C s
60 -0.164505 3 C s 305 -0.144346 12 O py
253 -0.134997 10 C s 249 -0.128400 10 C s
172 0.126944 7 C s 330 0.124586 13 C s
357 -0.118109 14 O s 384 0.116862 15 C s
Vector 30 Occ=2.000000D+00 E=-5.455555D-01
MO Center= -3.6D-01, 1.2D+00, -3.8D-05, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.209397 2 C s 114 0.154806 5 C s
195 -0.141377 8 C s 95 0.131900 4 C s
438 0.128798 17 C s 384 -0.124698 15 C s
87 -0.120202 4 C s 7 0.116027 1 O px
118 0.111704 5 C s 170 0.105829 7 C py
Vector 31 Occ=2.000000D+00 E=-5.306968D-01
MO Center= 1.6D-01, 2.6D-01, 6.0D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.179848 4 C s 411 0.155832 16 C s
141 -0.152864 6 C s 330 -0.141264 13 C s
438 0.135342 17 C s 60 -0.112684 3 C s
91 0.110838 4 C s 64 -0.103483 3 C s
176 -0.103961 7 C s 257 0.101308 10 C s
Vector 32 Occ=2.000000D+00 E=-5.044370D-01
MO Center= -3.7D-01, 5.9D-01, -1.2D-04, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
384 0.148400 15 C s 7 0.146556 1 O px
173 -0.142947 7 C px 305 0.126154 12 O py
195 0.122578 8 C s 68 -0.118527 3 C s
438 -0.114840 17 C s 8 -0.111389 1 O py
11 0.110393 1 O px 122 0.109343 5 C s
Vector 33 Occ=2.000000D+00 E=-4.744248D-01
MO Center= -2.3D-01, -9.3D-01, 2.7D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 0.173615 16 C s 415 0.153456 16 C s
330 -0.137258 13 C s 114 0.131607 5 C s
467 -0.129115 18 O py 438 -0.117664 17 C s
87 -0.113023 4 C s 95 -0.106270 4 C s
338 -0.105892 13 C s 466 -0.104707 18 O px
Vector 34 Occ=2.000000D+00 E=-4.575964D-01
MO Center= -2.1D-01, -3.8D-01, 1.4D-04, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 0.178587 10 C px 384 -0.146735 15 C s
145 0.143804 6 C s 195 -0.138657 8 C s
257 0.123224 10 C s 305 0.118270 12 O py
250 0.116969 10 C px 467 -0.113751 18 O py
176 -0.112454 7 C s 114 -0.108111 5 C s
Vector 35 Occ=2.000000D+00 E=-4.328998D-01
MO Center= 2.1D-01, 2.6D-01, -6.2D-06, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.154503 7 C s 257 -0.152656 10 C s
286 -0.152061 11 C py 330 -0.145536 13 C s
195 -0.140251 8 C s 249 0.127054 10 C s
205 -0.118862 8 C py 197 -0.118060 8 C py
41 0.107686 2 C s 151 -0.102011 6 C py
Vector 36 Occ=2.000000D+00 E=-4.119774D-01
MO Center= -7.2D-01, 1.3D+00, -3.7D-05, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.155385 6 C s 34 -0.153430 2 C px
7 0.152171 1 O px 169 0.122817 7 C px
95 0.111468 4 C s 303 -0.108580 12 O s
11 0.106868 1 O px 498 0.107224 20 H s
30 -0.106661 2 C px 62 0.106924 3 C py
Vector 37 Occ=2.000000D+00 E=-3.994490D-01
MO Center= 4.3D-01, 2.2D+00, 1.6D-05, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.220237 4 C s 88 -0.175088 4 C px
61 0.138401 3 C px 143 0.129059 6 C py
10 0.126718 1 O s 84 -0.125041 4 C px
116 -0.121860 5 C py 149 -0.116918 6 C s
8 -0.104522 1 O py 43 -0.104574 2 C py
Vector 38 Occ=2.000000D+00 E=-3.766162D-01
MO Center= 1.3D-01, 9.7D-01, 2.0D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.149877 13 C s 195 0.137311 8 C s
35 0.120995 2 C py 62 -0.120523 3 C py
115 -0.108032 5 C px 7 0.103649 1 O px
498 -0.101007 20 H s 518 -0.099404 22 H s
89 -0.096586 4 C py 95 -0.091564 4 C s
Vector 39 Occ=2.000000D+00 E=-3.639897D-01
MO Center= -2.1D-01, 1.9D-01, 1.5D-04, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.148965 10 C px 466 0.139516 18 O px
277 -0.122755 11 C px 197 0.106709 8 C py
246 0.101435 10 C px 276 0.101597 11 C s
470 0.101518 18 O px 89 -0.098669 4 C py
254 0.097637 10 C px 439 -0.097090 17 C px
Vector 40 Occ=2.000000D+00 E=-3.539206D-01
MO Center= 2.0D-01, -1.3D+00, 1.7D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
413 0.155936 16 C py 438 0.142102 17 C s
538 -0.139697 24 H s 280 -0.122956 11 C s
332 -0.116718 13 C py 278 0.113417 11 C py
305 -0.111610 12 O py 439 0.110555 17 C px
409 0.109493 16 C py 276 -0.099703 11 C s
Vector 41 Occ=2.000000D+00 E=-3.481502D-01
MO Center= 3.8D-01, 9.3D-01, -2.3D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.234159 12 O pz 310 0.202171 12 O pz
302 0.158987 12 O pz 144 0.156982 6 C pz
179 -0.127377 7 C pz 171 0.114753 7 C pz
9 0.113741 1 O pz 36 0.112696 2 C pz
279 0.105325 11 C pz 140 0.102530 6 C pz
Vector 42 Occ=2.000000D+00 E=-3.337727D-01
MO Center= 5.5D-02, -1.2D+00, 1.4D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 0.158466 15 C px 412 -0.148639 16 C px
469 -0.144260 18 O s 197 -0.134609 8 C py
467 -0.114676 18 O py 381 0.113886 15 C px
465 -0.111595 18 O s 95 -0.110486 4 C s
170 0.110658 7 C py 408 -0.107790 16 C px
Vector 43 Occ=2.000000D+00 E=-3.164793D-01
MO Center= -1.8D-01, 1.3D+00, -1.4D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.238530 4 C s 10 0.180929 1 O s
8 -0.163575 1 O py 115 0.136118 5 C px
43 -0.131790 2 C py 6 0.118660 1 O s
12 -0.118361 1 O py 4 -0.114647 1 O py
143 -0.110154 6 C py 518 0.107718 22 H s
Vector 44 Occ=2.000000D+00 E=-3.155261D-01
MO Center= -8.6D-01, 1.9D+00, 8.4D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.273035 1 O pz 13 0.235927 1 O pz
306 -0.188793 12 O pz 5 0.186125 1 O pz
36 0.180207 2 C pz 310 -0.163057 12 O pz
302 -0.127952 12 O pz 32 0.117893 2 C pz
40 0.101704 2 C pz 279 -0.092210 11 C pz
Vector 45 Occ=2.000000D+00 E=-2.987881D-01
MO Center= 3.5D-01, -4.7D-01, 1.5D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -0.126063 4 C s 413 0.123761 16 C py
226 -0.122414 9 O s 89 0.117152 4 C py
538 -0.115834 24 H s 116 -0.114686 5 C py
385 -0.114516 15 C px 223 0.112224 9 O px
304 -0.102940 12 O px 307 -0.093645 12 O s
Vector 46 Occ=2.000000D+00 E=-2.934736D-01
MO Center= -1.3D+00, 9.8D-01, 8.8D-06, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -0.278548 9 O s 223 0.256133 9 O px
196 -0.187055 8 C px 219 0.183251 9 O px
222 -0.175127 9 O s 227 0.165259 9 O px
95 0.140374 4 C s 200 -0.134156 8 C px
192 -0.128372 8 C px 304 -0.123362 12 O px
Vector 47 Occ=2.000000D+00 E=-2.848634D-01
MO Center= 2.5D-01, 2.6D-01, 1.3D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 -0.131861 5 C px 251 0.131755 10 C py
95 0.121038 4 C s 386 0.115267 15 C py
88 0.108776 4 C px 518 -0.105713 22 H s
223 -0.104074 9 O px 528 -0.104170 23 H s
226 0.098764 9 O s 498 0.099030 20 H s
Vector 48 Occ=2.000000D+00 E=-2.812549D-01
MO Center= -1.1D+00, -1.4D+00, 2.7D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
468 0.233324 18 O pz 472 0.203487 18 O pz
441 0.170628 17 C pz 464 0.159259 18 O pz
225 0.136122 9 O pz 198 0.131341 8 C pz
229 0.117428 9 O pz 252 0.111099 10 C pz
306 -0.111591 12 O pz 437 0.111322 17 C pz
Vector 49 Occ=2.000000D+00 E=-2.726077D-01
MO Center= -7.6D-01, 1.3D+00, -1.3D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.186473 1 O py 10 -0.184184 1 O s
7 0.140966 1 O px 12 0.138244 1 O py
35 -0.132347 2 C py 4 0.130349 1 O py
11 0.120407 1 O px 61 0.119648 3 C px
488 0.110920 19 H s 6 -0.109939 1 O s
Vector 50 Occ=2.000000D+00 E=-2.582236D-01
MO Center= 6.5D-03, -4.3D-01, 8.3D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.152328 18 O px 469 -0.140361 18 O s
467 -0.129258 18 O py 470 0.124559 18 O px
361 0.117786 14 O s 95 -0.108691 4 C s
462 0.105623 18 O px 304 0.103258 12 O px
358 0.100982 14 O px 471 -0.095444 18 O py
Vector 51 Occ=2.000000D+00 E=-2.543808D-01
MO Center= -1.5D+00, -3.1D-01, 6.1D-05, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 0.230589 9 O pz 198 0.201546 8 C pz
229 0.190645 9 O pz 468 -0.157862 18 O pz
221 0.156650 9 O pz 9 -0.140278 1 O pz
194 0.135106 8 C pz 472 -0.134254 18 O pz
202 0.125012 8 C pz 13 -0.120919 1 O pz
Vector 52 Occ=2.000000D+00 E=-2.416343D-01
MO Center= 2.9D-02, 1.5D+00, 6.7D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 -0.176969 4 C pz 9 0.171477 1 O pz
117 -0.157653 5 C pz 13 0.155047 1 O pz
468 -0.147186 18 O pz 94 -0.131653 4 C pz
472 -0.129022 18 O pz 63 -0.121091 3 C pz
5 0.117297 1 O pz 86 -0.115381 4 C pz
Vector 53 Occ=2.000000D+00 E=-2.390197D-01
MO Center= 1.2D+00, -1.4D+00, -1.1D-04, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 0.203217 12 O px 358 0.179037 14 O px
308 0.174202 12 O px 307 0.148269 12 O s
95 0.147025 4 C s 281 -0.145087 11 C px
361 0.144070 14 O s 300 0.141047 12 O px
332 -0.138287 13 C py 362 0.130597 14 O px
Vector 54 Occ=2.000000D+00 E=-2.198665D-01
MO Center= 4.1D-02, -2.3D+00, 1.5D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 -0.158977 17 C py 469 0.157798 18 O s
467 0.146409 18 O py 95 0.145082 4 C s
358 -0.134130 14 O px 444 -0.132610 17 C py
413 0.127481 16 C py 361 -0.126202 14 O s
386 -0.114131 15 C py 471 0.112745 18 O py
Vector 55 Occ=2.000000D+00 E=-2.132413D-01
MO Center= 1.4D+00, -1.7D+00, -1.5D-04, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 0.205281 14 O px 361 0.199058 14 O s
304 -0.158550 12 O px 331 -0.156397 13 C px
354 0.146654 14 O px 362 0.135591 14 O px
308 -0.132859 12 O px 307 -0.122765 12 O s
281 0.121840 11 C px 277 0.118843 11 C px
Vector 56 Occ=2.000000D+00 E=-2.106472D-01
MO Center= 1.2D+00, -1.2D+00, -6.6D-06, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 0.202471 13 C pz 360 0.188332 14 O pz
364 0.161756 14 O pz 468 -0.140130 18 O pz
329 0.133980 13 C pz 356 0.129015 14 O pz
387 0.126530 15 C pz 472 -0.125994 18 O pz
306 -0.123842 12 O pz 337 0.123253 13 C pz
Vector 57 Occ=2.000000D+00 E=-1.515195D-01
MO Center= 3.6D-01, 1.2D+00, -8.1D-05, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.213364 7 C pz 144 0.171940 6 C pz
175 0.170291 7 C pz 90 -0.153487 4 C pz
63 -0.142342 3 C pz 148 0.140435 6 C pz
167 0.138670 7 C pz 67 -0.128634 3 C pz
94 -0.127913 4 C pz 140 0.111795 6 C pz
Vector 58 Occ=2.000000D+00 E=-1.443893D-01
MO Center= -9.5D-03, -1.2D+00, 4.1D-05, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.184241 14 O pz 468 0.175975 18 O pz
472 0.165923 18 O pz 364 0.163979 14 O pz
225 0.150155 9 O pz 252 -0.139468 10 C pz
229 0.135869 9 O pz 414 -0.127631 16 C pz
356 0.126456 14 O pz 464 0.120655 18 O pz
Vector 59 Occ=2.000000D+00 E=-1.360536D-01
MO Center= -4.3D-02, 8.8D-01, -1.2D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.182106 5 C pz 9 0.168427 1 O pz
121 0.164287 5 C pz 13 0.163394 1 O pz
36 -0.153162 2 C pz 63 -0.146075 3 C pz
414 0.140142 16 C pz 40 -0.135975 2 C pz
67 -0.136050 3 C pz 113 0.120492 5 C pz
Vector 60 Occ=2.000000D+00 E=-1.147936D-01
MO Center= -1.8D+00, -6.3D-02, 5.3D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.378597 9 O py 228 0.364341 9 O py
220 0.264511 9 O py 257 0.220230 10 C s
201 -0.213190 8 C py 205 0.199686 8 C py
176 -0.198451 7 C s 446 0.171380 17 C s
151 0.164349 6 C py 286 0.135281 11 C py
Vector 61 Occ=2.000000D+00 E=-1.066409D-01
MO Center= 1.2D-01, -9.2D-01, 3.9D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 0.200046 10 C pz 256 0.165107 10 C pz
414 -0.162265 16 C pz 306 -0.160574 12 O pz
310 -0.155967 12 O pz 387 -0.148714 15 C pz
418 -0.145712 16 C pz 225 -0.142718 9 O pz
260 0.138287 10 C pz 229 -0.133367 9 O pz
Vector 62 Occ=2.000000D+00 E=-6.633661D-02
MO Center= 2.6D+00, -2.0D+00, -4.1D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.384236 14 O py 363 0.372429 14 O py
355 0.268491 14 O py 392 0.256220 15 C s
284 -0.226176 11 C s 340 0.211468 13 C py
336 -0.197358 13 C py 124 -0.174181 5 C py
95 0.172136 4 C s 122 -0.163476 5 C s
Vector 63 Occ=2.000000D+00 E=-1.267442D-02
MO Center= 9.2D-01, -2.1D+00, 6.1D-05, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.291679 11 C pz 360 -0.230685 14 O pz
364 -0.225943 14 O pz 445 -0.225658 17 C pz
395 0.221417 15 C pz 260 -0.206059 10 C pz
441 -0.201866 17 C pz 283 0.190224 11 C pz
341 -0.189112 13 C pz 391 0.179416 15 C pz
Vector 64 Occ=0.000000D+00 E= 6.054808D-02
MO Center= -1.2D-01, 1.5D+00, 1.1D-04, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.409096 4 C pz 94 0.269074 4 C pz
125 -0.267460 5 C pz 40 -0.227471 2 C pz
202 0.222959 8 C pz 44 -0.206208 2 C pz
90 0.195006 4 C pz 206 0.193156 8 C pz
121 -0.189987 5 C pz 175 0.180058 7 C pz
Vector 65 Occ=0.000000D+00 E= 6.068239D-02
MO Center= -1.6D+00, 5.5D+00, 3.1D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
500 3.487897 20 H s 95 -2.661732 4 C s
70 -2.140153 3 C py 392 -1.792909 15 C s
68 -1.688000 3 C s 178 -1.615120 7 C py
69 1.460937 3 C px 510 1.464266 21 H s
151 -1.266764 6 C py 149 1.092192 6 C s
Vector 66 Occ=0.000000D+00 E= 7.926322D-02
MO Center= 7.6D-01, 5.2D+00, 6.3D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 5.337115 21 H s 97 -4.031859 4 C py
257 -2.915195 10 C s 151 -2.424657 6 C py
205 -2.423913 8 C py 96 -2.222641 4 C px
176 2.204041 7 C s 446 -1.710647 17 C s
42 -1.693287 2 C px 70 1.429296 3 C py
Vector 67 Occ=0.000000D+00 E= 8.680900D-02
MO Center= -2.1D+00, -5.2D+00, 1.9D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
540 3.983247 24 H s 421 3.205696 16 C py
419 -1.862961 16 C s 68 -1.704712 3 C s
259 1.680837 10 C py 286 1.568662 11 C py
446 -1.571000 17 C s 393 -1.429235 15 C px
550 1.326356 25 H s 122 1.292168 5 C s
Vector 68 Occ=0.000000D+00 E= 8.972610D-02
MO Center= 1.1D-01, 1.9D+00, -4.2D-04, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.806499 3 C pz 152 0.577722 6 C pz
179 -0.521572 7 C pz 98 -0.388153 4 C pz
148 0.320979 6 C pz 40 -0.288279 2 C pz
125 -0.284611 5 C pz 67 0.276792 3 C pz
44 -0.257877 2 C pz 206 0.256830 8 C pz
Vector 69 Occ=0.000000D+00 E= 1.042033D-01
MO Center= 9.1D-01, 4.4D+00, 5.4D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
500 6.549697 20 H s 520 -4.800191 22 H s
70 -4.702398 3 C py 123 4.681776 5 C px
177 3.265981 7 C px 69 2.823313 3 C px
151 2.533334 6 C py 42 -2.438901 2 C px
490 -2.270992 19 H s 340 2.192961 13 C py
Vector 70 Occ=0.000000D+00 E= 1.128159D-01
MO Center= 3.6D-01, -5.3D+00, 6.7D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
530 5.384509 23 H s 176 -4.329526 7 C s
394 3.532838 15 C py 257 3.144785 10 C s
419 -3.140102 16 C s 393 -2.985855 15 C px
259 2.791697 10 C py 286 2.714953 11 C py
447 -2.630800 17 C px 540 2.548485 24 H s
Vector 71 Occ=0.000000D+00 E= 1.188375D-01
MO Center= 3.0D-01, 3.5D-01, -7.9D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.814755 5 C pz 98 -0.605714 4 C pz
152 -0.481254 6 C pz 260 0.480131 10 C pz
395 0.300105 15 C pz 287 -0.287629 11 C pz
449 -0.252992 17 C pz 202 0.243732 8 C pz
40 0.240301 2 C pz 283 -0.229968 11 C pz
Vector 72 Occ=0.000000D+00 E= 1.272324D-01
MO Center= 1.2D+00, 3.5D+00, -2.3D-04, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 10.755285 4 C s 149 -7.320136 6 C s
510 7.209136 21 H s 500 -6.400720 20 H s
392 6.055578 15 C s 520 -6.080454 22 H s
97 -5.895222 4 C py 123 5.220426 5 C px
43 -4.320053 2 C py 124 -3.708100 5 C py
Vector 73 Occ=0.000000D+00 E= 1.353583D-01
MO Center= 3.3D-01, 1.4D+00, 8.4D-04, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.964962 4 C py 151 3.828384 6 C py
510 -3.731313 21 H s 520 3.388014 22 H s
95 -3.099595 4 C s 42 3.059020 2 C px
530 -2.798086 23 H s 540 2.665432 24 H s
176 -2.545072 7 C s 284 2.360676 11 C s
Vector 74 Occ=0.000000D+00 E= 1.392555D-01
MO Center= 8.1D-02, 2.9D+00, -3.3D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.964354 8 C pz 179 -1.655050 7 C pz
260 -1.655826 10 C pz 287 1.291624 11 C pz
71 0.837613 3 C pz 125 0.529260 5 C pz
341 -0.480536 13 C pz 44 0.468405 2 C pz
233 -0.356858 9 O pz 422 0.273650 16 C pz
Vector 75 Occ=0.000000D+00 E= 1.408328D-01
MO Center= 1.6D-01, -3.8D+00, 3.7D-03, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
540 8.182852 24 H s 530 -7.375812 23 H s
394 -6.456595 15 C py 421 6.271129 16 C py
257 -6.122188 10 C s 176 6.062856 7 C s
95 -5.587600 4 C s 286 -5.600789 11 C py
149 5.472562 6 C s 41 5.337535 2 C s
Vector 76 Occ=0.000000D+00 E= 1.542646D-01
MO Center= 1.9D-01, -1.3D+00, -5.8D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 1.443723 16 C pz 98 -0.931619 4 C pz
395 -0.765126 15 C pz 152 0.582796 6 C pz
206 0.535432 8 C pz 449 -0.468437 17 C pz
71 0.423496 3 C pz 445 -0.332161 17 C pz
179 -0.324261 7 C pz 260 -0.323309 10 C pz
Vector 77 Occ=0.000000D+00 E= 1.641436D-01
MO Center= -2.0D+00, 2.2D+00, 7.1D-05, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 16.797896 4 C s 448 6.594866 17 C py
420 -6.488908 16 C px 257 -5.739476 10 C s
176 5.535325 7 C s 69 -5.439029 3 C px
446 -5.029493 17 C s 284 -4.885973 11 C s
392 4.410916 15 C s 42 -4.293434 2 C px
Vector 78 Occ=0.000000D+00 E= 1.680573D-01
MO Center= -6.3D-01, 2.2D+00, -2.7D-03, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -11.157182 4 C s 69 10.877683 3 C px
151 -10.715050 6 C py 286 -10.422430 11 C py
149 7.247228 6 C s 500 6.844379 20 H s
41 6.326314 2 C s 257 -5.941763 10 C s
43 5.817638 2 C py 392 -5.572489 15 C s
Vector 79 Occ=0.000000D+00 E= 1.712484D-01
MO Center= -5.5D-01, -5.9D-01, 4.0D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 3.014108 7 C pz 152 -2.496223 6 C pz
206 -2.319276 8 C pz 44 -2.200001 2 C pz
260 2.163387 10 C pz 71 1.908663 3 C pz
449 -1.559417 17 C pz 125 1.540273 5 C pz
98 -1.158680 4 C pz 395 -0.748401 15 C pz
Vector 80 Occ=0.000000D+00 E= 1.752430D-01
MO Center= -9.2D-02, 1.4D+00, 3.2D-03, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.399528 3 C s 95 -6.694706 4 C s
257 6.241133 10 C s 340 6.162984 13 C py
510 -6.077102 21 H s 177 6.025436 7 C px
96 5.911071 4 C px 122 -5.331606 5 C s
420 5.320988 16 C px 393 5.093132 15 C px
Vector 81 Occ=0.000000D+00 E= 1.768853D-01
MO Center= -5.2D-02, 2.3D+00, -3.1D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.806748 7 C pz 44 -2.520748 2 C pz
152 -1.651685 6 C pz 98 0.902918 4 C pz
125 0.848730 5 C pz 206 -0.803186 8 C pz
287 0.578793 11 C pz 260 -0.516622 10 C pz
422 0.360693 16 C pz 121 -0.239592 5 C pz
Vector 82 Occ=0.000000D+00 E= 1.828670D-01
MO Center= 6.2D-01, 1.0D+00, 6.8D-05, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 6.336283 8 C py 500 4.716446 20 H s
176 -4.600993 7 C s 446 4.497046 17 C s
70 -4.469209 3 C py 257 4.200807 10 C s
258 -3.783974 10 C px 95 -3.711352 4 C s
339 -3.469030 13 C px 421 -3.468093 16 C py
Vector 83 Occ=0.000000D+00 E= 1.865883D-01
MO Center= 1.1D+00, 6.1D-01, -2.4D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.899387 5 C pz 98 -1.215112 4 C pz
152 -0.829615 6 C pz 179 0.801726 7 C pz
395 -0.762231 15 C pz 341 0.644594 13 C pz
287 0.578650 11 C pz 449 0.548942 17 C pz
422 -0.477747 16 C pz 67 0.342198 3 C pz
Vector 84 Occ=0.000000D+00 E= 1.867830D-01
MO Center= 2.8D-01, 2.9D+00, 3.0D-03, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 7.566978 13 C s 419 -7.333301 16 C s
97 7.253903 4 C py 510 -6.903379 21 H s
257 6.392165 10 C s 205 5.986966 8 C py
150 5.870741 6 C px 176 -5.673893 7 C s
42 5.421311 2 C px 258 -5.164008 10 C px
Vector 85 Occ=0.000000D+00 E= 1.947126D-01
MO Center= -1.5D+00, -2.6D+00, 1.4D-03, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.501390 3 C s 122 -6.427142 5 C s
286 -6.254337 11 C py 69 5.677054 3 C px
421 -4.498870 16 C py 285 -4.447464 11 C px
540 -4.372292 24 H s 41 4.123612 2 C s
96 4.076067 4 C px 340 4.053417 13 C py
Vector 86 Occ=0.000000D+00 E= 1.994941D-01
MO Center= -2.5D-01, -8.7D-01, -3.8D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.450216 2 C pz 71 -2.739351 3 C pz
179 -2.703786 7 C pz 260 2.458596 10 C pz
449 -2.086080 17 C pz 152 1.978471 6 C pz
98 1.448198 4 C pz 125 -1.070478 5 C pz
287 -1.056209 11 C pz 17 -0.332850 1 O pz
Vector 87 Occ=0.000000D+00 E= 2.053955D-01
MO Center= 4.9D-01, -1.6D+00, 4.9D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 3.816058 10 C pz 449 -3.172336 17 C pz
287 -2.666776 11 C pz 341 2.088654 13 C pz
98 -1.758398 4 C pz 206 -1.584156 8 C pz
71 1.496786 3 C pz 422 1.440689 16 C pz
125 0.757100 5 C pz 44 -0.610986 2 C pz
Vector 88 Occ=0.000000D+00 E= 2.055313D-01
MO Center= 1.4D+00, 1.4D+00, -5.1D-03, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 12.206285 4 C s 500 -9.188905 20 H s
70 8.932269 3 C py 69 -8.725673 3 C px
420 -8.423115 16 C px 43 -7.832418 2 C py
205 -7.177697 8 C py 448 6.879427 17 C py
257 -6.535127 10 C s 446 -6.114781 17 C s
Vector 89 Occ=0.000000D+00 E= 2.103486D-01
MO Center= 1.2D+00, -3.8D-02, 8.1D-04, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 11.857229 4 C s 123 8.395802 5 C px
177 8.036237 7 C px 520 -7.224849 22 H s
70 -6.094335 3 C py 124 -5.733509 5 C py
540 -5.614653 24 H s 421 -5.452070 16 C py
392 5.296733 15 C s 420 -4.967137 16 C px
Vector 90 Occ=0.000000D+00 E= 2.156552D-01
MO Center= 9.0D-01, 4.7D-01, -1.8D-04, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 12.805379 4 C s 151 -12.468328 6 C py
97 -6.891809 4 C py 420 -6.391156 16 C px
446 -6.296408 17 C s 286 -5.788682 11 C py
258 5.586179 10 C px 392 5.556510 15 C s
448 5.489005 17 C py 257 -5.242176 10 C s
Vector 91 Occ=0.000000D+00 E= 2.183614D-01
MO Center= -1.1D-01, -8.7D-01, 4.3D-04, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 18.825509 4 C s 419 10.531829 16 C s
176 9.912755 7 C s 258 9.771564 10 C px
178 -8.687594 7 C py 338 -8.251468 13 C s
124 -8.023718 5 C py 257 -7.738239 10 C s
149 -7.508918 6 C s 259 -6.825244 10 C py
Vector 92 Occ=0.000000D+00 E= 2.233462D-01
MO Center= 9.3D-02, 3.6D-03, -5.0D-04, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.286448 2 C pz 71 -3.303001 3 C pz
179 -3.093286 7 C pz 449 -2.840282 17 C pz
422 2.173354 16 C pz 260 1.967736 10 C pz
98 1.264842 4 C pz 341 -1.065955 13 C pz
125 0.507070 5 C pz 287 -0.328663 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.236848D-01
MO Center= 4.6D-01, -1.9D+00, 6.5D-04, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 26.631382 4 C s 149 -16.051023 6 C s
392 12.034042 15 C s 124 -9.209771 5 C py
43 -8.014956 2 C py 203 -7.820890 8 C s
284 -7.544671 11 C s 41 -7.196444 2 C s
97 -6.496232 4 C py 69 -5.635081 3 C px
Vector 94 Occ=0.000000D+00 E= 2.292328D-01
MO Center= 6.9D-01, 1.3D+00, -1.6D-04, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 21.630531 4 C s 392 15.481506 15 C s
97 -12.618418 4 C py 149 -12.013742 6 C s
43 -11.389386 2 C py 123 10.030398 5 C px
177 9.426250 7 C px 420 -8.656869 16 C px
203 -8.267679 8 C s 68 8.207839 3 C s
Vector 95 Occ=0.000000D+00 E= 2.373004D-01
MO Center= 7.8D-01, 1.4D+00, 3.2D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -4.790009 5 C pz 98 4.467834 4 C pz
260 4.359851 10 C pz 152 4.012179 6 C pz
71 -3.728506 3 C pz 287 -3.275581 11 C pz
44 2.838435 2 C pz 449 -2.696884 17 C pz
341 1.950852 13 C pz 179 -1.745169 7 C pz
Vector 96 Occ=0.000000D+00 E= 2.423348D-01
MO Center= 2.3D-01, -8.1D-01, -2.5D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 3.341570 16 C pz 260 3.049150 10 C pz
395 -2.831381 15 C pz 206 -2.613192 8 C pz
449 -2.589175 17 C pz 179 1.877416 7 C pz
98 -1.560277 4 C pz 287 -1.219825 11 C pz
71 1.199878 3 C pz 341 0.943255 13 C pz
Vector 97 Occ=0.000000D+00 E= 2.431185D-01
MO Center= 3.0D-01, 3.0D+00, 2.5D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 15.881936 4 C s 510 7.458135 21 H s
96 -6.858032 4 C px 149 -6.861091 6 C s
257 -6.592006 10 C s 69 -6.176720 3 C px
178 -5.840283 7 C py 448 5.302118 17 C py
97 -5.210432 4 C py 176 5.137500 7 C s
Vector 98 Occ=0.000000D+00 E= 2.477235D-01
MO Center= 7.1D-01, -7.5D-02, 6.8D-04, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 27.947027 3 C s 122 -23.767852 5 C s
257 17.906678 10 C s 205 16.997537 8 C py
176 -14.861107 7 C s 340 13.260298 13 C py
96 12.778099 4 C px 392 12.636958 15 C s
177 12.294738 7 C px 258 -11.570187 10 C px
Vector 99 Occ=0.000000D+00 E= 2.545785D-01
MO Center= 1.2D+00, -8.4D-01, -1.5D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 6.134134 7 C pz 341 -5.874857 13 C pz
395 4.829773 15 C pz 287 4.436722 11 C pz
44 -4.117552 2 C pz 152 -4.026264 6 C pz
422 -3.360627 16 C pz 71 2.824776 3 C pz
449 2.538860 17 C pz 260 -2.515617 10 C pz
Vector 100 Occ=0.000000D+00 E= 2.587569D-01
MO Center= 1.3D+00, -4.3D+00, 2.3D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 15.996958 15 C py 421 -15.310126 16 C py
286 11.626568 11 C py 530 11.348342 23 H s
540 -10.624563 24 H s 392 -9.982867 15 C s
446 8.014829 17 C s 151 6.846587 6 C py
419 6.260626 16 C s 259 -6.094235 10 C py
Vector 101 Occ=0.000000D+00 E= 2.625063D-01
MO Center= 5.1D-01, 6.2D-01, 5.0D-05, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 43.502925 4 C s 41 -24.058895 2 C s
149 -21.339541 6 C s 69 -20.171828 3 C px
392 16.774991 15 C s 176 -16.354158 7 C s
338 16.216613 13 C s 43 -14.379349 2 C py
420 -13.646620 16 C px 419 -13.341655 16 C s
Vector 102 Occ=0.000000D+00 E= 2.678002D-01
MO Center= 2.8D-01, 5.0D-01, -5.1D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 12.228498 4 C s 178 -7.414671 7 C py
259 -7.306138 10 C py 448 7.175258 17 C py
150 -6.295166 6 C px 285 5.856701 11 C px
419 5.797024 16 C s 176 5.583826 7 C s
257 -4.855744 10 C s 338 -4.811711 13 C s
Vector 103 Occ=0.000000D+00 E= 2.729051D-01
MO Center= 3.9D-01, -3.8D-01, -2.5D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -14.532715 16 C s 149 13.424709 6 C s
286 -12.883933 11 C py 151 -12.249500 6 C py
338 11.982791 13 C s 393 -9.431453 15 C px
95 -9.205197 4 C s 394 -8.919079 15 C py
124 7.999395 5 C py 446 -6.692736 17 C s
Vector 104 Occ=0.000000D+00 E= 2.812429D-01
MO Center= 3.2D-01, -1.2D+00, -1.8D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 22.343241 3 C s 122 -18.358120 5 C s
284 -17.256616 11 C s 392 16.909871 15 C s
95 14.183816 4 C s 151 -13.082800 6 C py
340 12.639931 13 C py 97 -12.555486 4 C py
96 12.405171 4 C px 124 -11.689329 5 C py
Vector 105 Occ=0.000000D+00 E= 2.836430D-01
MO Center= -7.9D-02, 2.1D-01, -3.0D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 36.462324 4 C s 338 28.091125 13 C s
419 -24.676458 16 C s 69 -22.965866 3 C px
41 -21.478003 2 C s 43 -21.494991 2 C py
393 -20.290748 15 C px 420 -17.088446 16 C px
176 -15.489242 7 C s 392 15.167627 15 C s
Vector 106 Occ=0.000000D+00 E= 2.852084D-01
MO Center= -3.6D-01, -6.0D-01, 5.5D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 4.363759 17 C pz 179 3.812608 7 C pz
206 -3.508941 8 C pz 422 -3.021450 16 C pz
287 -2.196915 11 C pz 341 1.317740 13 C pz
71 -1.039068 3 C pz 395 0.951817 15 C pz
260 -0.875009 10 C pz 95 -0.366687 4 C s
Vector 107 Occ=0.000000D+00 E= 2.891992D-01
MO Center= 2.4D-01, -5.4D-02, 1.5D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 3.444168 6 C pz 341 3.346621 13 C pz
422 3.313402 16 C pz 395 -3.282682 15 C pz
287 -3.031574 11 C pz 125 -2.800341 5 C pz
449 -2.093979 17 C pz 206 1.919554 8 C pz
98 1.664339 4 C pz 179 -1.084083 7 C pz
Vector 108 Occ=0.000000D+00 E= 2.924850D-01
MO Center= 8.5D-02, -5.2D-01, -4.9D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 7.040360 10 C pz 206 -4.979733 8 C pz
179 3.401622 7 C pz 152 -3.330258 6 C pz
287 -2.857839 11 C pz 395 -2.153166 15 C pz
449 -2.102846 17 C pz 341 1.892579 13 C pz
422 1.448477 16 C pz 71 -1.259236 3 C pz
Vector 109 Occ=0.000000D+00 E= 3.024416D-01
MO Center= 5.7D-01, 3.8D-01, -5.5D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 7.730802 7 C pz 152 -7.015405 6 C pz
287 -5.361402 11 C pz 341 5.251526 13 C pz
125 5.147826 5 C pz 260 4.807577 10 C pz
44 -4.720521 2 C pz 98 -3.904396 4 C pz
71 3.681401 3 C pz 449 -3.675228 17 C pz
Vector 110 Occ=0.000000D+00 E= 3.032511D-01
MO Center= -2.1D-01, 9.6D-01, 7.0D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 19.126793 4 C s 68 -15.636882 3 C s
122 13.731195 5 C s 257 -11.033320 10 C s
448 11.061215 17 C py 178 -10.073880 7 C py
340 -10.020097 13 C py 96 -9.453050 4 C px
285 8.983313 11 C px 420 -8.971548 16 C px
Vector 111 Occ=0.000000D+00 E= 3.094150D-01
MO Center= -9.8D-03, 1.6D+00, -4.4D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 15.716603 3 C px 122 -14.920992 5 C s
68 14.167608 3 C s 151 -11.565944 6 C py
284 -10.945083 11 C s 340 9.689476 13 C py
286 -9.355529 11 C py 177 8.891080 7 C px
285 -8.836977 11 C px 96 8.716065 4 C px
Vector 112 Occ=0.000000D+00 E= 3.176315D-01
MO Center= 5.3D-01, 8.2D-02, -2.5D-04, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 30.698582 13 C s 419 -26.972890 16 C s
122 24.553516 5 C s 340 -23.098608 13 C py
393 -22.178364 15 C px 68 -20.474232 3 C s
284 20.528322 11 C s 96 -19.695281 4 C px
69 -18.643861 3 C px 394 -18.257861 15 C py
Vector 113 Occ=0.000000D+00 E= 3.242493D-01
MO Center= 6.4D-02, -2.3D-02, 9.6D-05, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 24.638636 13 C s 419 -22.398563 16 C s
96 -15.486262 4 C px 284 15.217424 11 C s
393 -14.603878 15 C px 122 13.595266 5 C s
176 -13.500063 7 C s 97 13.286614 4 C py
394 -12.324038 15 C py 68 -12.255390 3 C s
Vector 114 Occ=0.000000D+00 E= 3.296747D-01
MO Center= -8.0D-01, 2.7D-01, -4.1D-06, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 37.818433 4 C s 41 -28.117996 2 C s
176 -22.863322 7 C s 205 20.965516 8 C py
149 -20.810961 6 C s 69 -20.493895 3 C px
257 18.163229 10 C s 338 16.790978 13 C s
286 16.579157 11 C py 419 -16.590032 16 C s
Vector 115 Occ=0.000000D+00 E= 3.340094D-01
MO Center= 1.3D-01, 5.7D-01, 3.0D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 31.398575 16 C s 95 31.125973 4 C s
338 -28.659170 13 C s 149 -20.388606 6 C s
124 -18.744930 5 C py 176 18.748129 7 C s
205 -17.826794 8 C py 150 -17.378641 6 C px
258 16.573790 10 C px 284 -14.401430 11 C s
Vector 116 Occ=0.000000D+00 E= 3.452171D-01
MO Center= 2.6D-01, -1.4D+00, -3.9D-04, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.661075 10 C pz 206 -1.452250 8 C pz
287 -0.967851 11 C pz 152 0.832767 6 C pz
125 -0.796137 5 C pz 98 0.583934 4 C pz
256 0.585754 10 C pz 449 -0.579982 17 C pz
337 0.567172 13 C pz 283 -0.558572 11 C pz
Vector 117 Occ=0.000000D+00 E= 3.463202D-01
MO Center= -5.7D-01, -3.5D-01, -1.9D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 60.201974 4 C s 205 -36.926240 8 C py
420 -32.142515 16 C px 257 -31.901995 10 C s
446 -31.124695 17 C s 68 -29.641552 3 C s
122 24.569626 5 C s 176 23.680138 7 C s
69 -21.103673 3 C px 393 -20.510844 15 C px
Vector 118 Occ=0.000000D+00 E= 3.511437D-01
MO Center= -2.9D-01, 4.9D-02, -2.4D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -34.996318 10 C s 205 -34.219065 8 C py
176 32.964492 7 C s 41 28.459487 2 C s
151 -28.284868 6 C py 286 -23.667134 11 C py
446 -23.416233 17 C s 177 -19.794287 7 C px
149 17.772718 6 C s 95 -15.575437 4 C s
Vector 119 Occ=0.000000D+00 E= 3.528834D-01
MO Center= 1.4D-02, -3.1D-01, 5.5D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -12.814470 11 C pz 260 12.738330 10 C pz
152 11.373974 6 C pz 179 -11.315079 7 C pz
449 -6.117919 17 C pz 341 5.750241 13 C pz
44 5.194964 2 C pz 125 -4.664145 5 C pz
422 3.600620 16 C pz 395 -3.273157 15 C pz
Vector 120 Occ=0.000000D+00 E= 3.577346D-01
MO Center= -6.9D-01, 9.4D-01, 1.0D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
420 14.136545 16 C px 338 -13.231423 13 C s
95 -12.678039 4 C s 419 11.947993 16 C s
69 10.070900 3 C px 151 9.682904 6 C py
340 8.961404 13 C py 394 8.775388 15 C py
446 8.734068 17 C s 393 8.687754 15 C px
Vector 121 Occ=0.000000D+00 E= 3.606977D-01
MO Center= 4.7D-01, 6.8D-01, 3.3D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 13.707236 4 C s 392 10.615721 15 C s
177 10.157266 7 C px 338 9.637120 13 C s
258 -8.907100 10 C px 419 -8.840316 16 C s
43 -7.996547 2 C py 41 -7.655062 2 C s
149 -7.521196 6 C s 420 -7.262805 16 C px
Vector 122 Occ=0.000000D+00 E= 3.646860D-01
MO Center= 1.6D-01, 1.4D-01, -9.1D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 33.465843 4 C s 151 -26.341995 6 C py
446 -24.346492 17 C s 257 -21.965262 10 C s
420 -19.989036 16 C px 286 -19.746560 11 C py
205 -19.479769 8 C py 393 -19.041593 15 C px
394 -15.476600 15 C py 176 14.724932 7 C s
Vector 123 Occ=0.000000D+00 E= 3.777782D-01
MO Center= -7.4D-02, 5.3D-02, 2.0D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.737848 3 C s 178 13.139788 7 C py
96 12.066149 4 C px 122 -11.933439 5 C s
259 11.729749 10 C py 95 -11.464241 4 C s
70 9.653111 3 C py 285 -9.263168 11 C px
448 -8.947146 17 C py 392 7.993750 15 C s
Vector 124 Occ=0.000000D+00 E= 3.790718D-01
MO Center= -2.2D+00, 2.3D+00, -5.9D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 -7.841669 7 C pz 44 7.482396 2 C pz
71 -3.187853 3 C pz 206 3.146166 8 C pz
17 -2.773082 1 O pz 287 2.452716 11 C pz
152 2.330988 6 C pz 260 -1.744115 10 C pz
98 1.507154 4 C pz 341 -1.337956 13 C pz
Vector 125 Occ=0.000000D+00 E= 3.852409D-01
MO Center= 5.7D-01, 5.7D-01, -6.9D-04, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -24.187038 11 C py 69 23.538657 3 C px
68 20.131906 3 C s 95 -20.199680 4 C s
41 18.440006 2 C s 96 16.090301 4 C px
122 -15.154844 5 C s 340 13.973934 13 C py
284 -12.572465 11 C s 43 11.846712 2 C py
Vector 126 Occ=0.000000D+00 E= 3.917732D-01
MO Center= -6.9D-01, 2.0D+00, 3.5D-07, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 27.166403 4 C s 149 -22.918303 6 C s
97 -17.763067 4 C py 392 16.959456 15 C s
68 14.257677 3 C s 122 -12.924957 5 C s
41 -11.335801 2 C s 124 -10.776553 5 C py
284 -10.411158 11 C s 205 9.969226 8 C py
Vector 127 Occ=0.000000D+00 E= 3.970110D-01
MO Center= 3.9D-02, -4.8D-01, -4.4D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 13.292211 11 C py 95 12.868733 4 C s
150 -12.903024 6 C px 42 -11.767772 2 C px
177 11.657955 7 C px 394 11.467111 15 C py
419 11.228632 16 C s 149 -8.882069 6 C s
123 7.688646 5 C px 338 -7.557212 13 C s
Vector 128 Occ=0.000000D+00 E= 3.977044D-01
MO Center= 2.9D-01, 8.7D-01, -5.5D-04, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 26.111837 4 C s 393 -18.713163 15 C px
69 -18.398352 3 C px 338 17.659541 13 C s
96 -16.621312 4 C px 420 -16.445861 16 C px
43 -16.084655 2 C py 122 14.470946 5 C s
340 -14.434198 13 C py 419 -12.524246 16 C s
Vector 129 Occ=0.000000D+00 E= 3.995058D-01
MO Center= -1.6D+00, -2.0D+00, 2.1D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 7.344819 10 C pz 449 -6.849755 17 C pz
422 2.739340 16 C pz 206 -2.633530 8 C pz
476 2.607679 18 O pz 152 -1.839059 6 C pz
44 1.808186 2 C pz 287 -1.790552 11 C pz
71 -0.962937 3 C pz 314 0.827912 12 O pz
Vector 130 Occ=0.000000D+00 E= 4.027312D-01
MO Center= -1.1D-01, -7.5D-02, -3.9D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 34.018673 16 C s 338 -29.763515 13 C s
68 -18.255348 3 C s 151 17.410987 6 C py
420 17.230498 16 C px 178 -15.767052 7 C py
176 14.794446 7 C s 393 14.590777 15 C px
392 -14.367088 15 C s 258 14.188477 10 C px
Vector 131 Occ=0.000000D+00 E= 4.087187D-01
MO Center= -3.6D-01, -4.6D-01, 8.8D-05, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 34.554851 4 C s 151 -17.493565 6 C py
149 -13.487504 6 C s 392 12.141456 15 C s
448 12.171430 17 C py 43 -11.996874 2 C py
203 -12.038490 8 C s 258 10.581573 10 C px
393 -10.256052 15 C px 420 -8.256698 16 C px
Vector 132 Occ=0.000000D+00 E= 4.128562D-01
MO Center= 5.2D-02, 4.6D-02, 9.1D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 17.691366 11 C py 151 12.951084 6 C py
68 -10.422824 3 C s 176 -8.972623 7 C s
41 -8.065925 2 C s 149 -7.199478 6 C s
69 -7.019638 3 C px 259 6.903310 10 C py
284 6.817132 11 C s 96 -6.544675 4 C px
Vector 133 Occ=0.000000D+00 E= 4.143814D-01
MO Center= -5.9D-01, -3.5D-01, -1.8D-04, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 15.963578 16 C s 258 15.667405 10 C px
95 14.227706 4 C s 286 14.014658 11 C py
149 -13.011623 6 C s 205 -11.920260 8 C py
151 10.757310 6 C py 68 -10.490929 3 C s
69 -9.562281 3 C px 177 -9.189602 7 C px
Vector 134 Occ=0.000000D+00 E= 4.204240D-01
MO Center= 1.3D+00, -5.1D-01, -8.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 -2.582166 17 C pz 152 2.487078 6 C pz
314 -2.454794 12 O pz 179 -2.097430 7 C pz
341 1.763972 13 C pz 422 1.684050 16 C pz
395 -1.507148 15 C pz 368 -1.061917 14 O pz
476 0.908726 18 O pz 260 0.770568 10 C pz
Vector 135 Occ=0.000000D+00 E= 4.211638D-01
MO Center= 6.2D-01, 6.9D-01, -1.9D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 14.029924 7 C s 257 -11.872289 10 C s
286 -11.728884 11 C py 123 -9.910712 5 C px
205 -9.735218 8 C py 41 9.292715 2 C s
70 9.309903 3 C py 149 8.480367 6 C s
419 6.895227 16 C s 520 6.634555 22 H s
Vector 136 Occ=0.000000D+00 E= 4.251800D-01
MO Center= 6.1D-01, -2.8D-01, -1.8D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 48.074291 4 C s 68 -21.587443 3 C s
448 21.217978 17 C py 96 -20.977247 4 C px
69 -20.848980 3 C px 285 18.779460 11 C px
43 -18.113753 2 C py 122 18.190363 5 C s
420 -17.542377 16 C px 203 -16.517465 8 C s
Vector 137 Occ=0.000000D+00 E= 4.334441D-01
MO Center= -1.7D+00, 1.7D-02, -6.2D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 5.459005 8 C pz 233 -2.827211 9 O pz
260 -2.839100 10 C pz 179 -2.305935 7 C pz
287 1.301711 11 C pz 314 -1.252468 12 O pz
44 -1.195490 2 C pz 449 -1.025799 17 C pz
152 0.848332 6 C pz 476 0.784012 18 O pz
Vector 138 Occ=0.000000D+00 E= 4.404520D-01
MO Center= -1.9D-01, -1.3D+00, -9.6D-05, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 35.078669 13 C s 419 -33.790005 16 C s
176 -25.527907 7 C s 95 25.052247 4 C s
392 23.345077 15 C s 177 23.083569 7 C px
258 -21.401429 10 C px 43 -21.141156 2 C py
420 -21.170744 16 C px 68 20.233425 3 C s
Vector 139 Occ=0.000000D+00 E= 4.422978D-01
MO Center= 1.9D+00, -5.5D-01, -3.6D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 25.716615 4 C s 338 21.965487 13 C s
419 -18.749319 16 C s 41 -17.586971 2 C s
69 -17.562560 3 C px 43 -16.871533 2 C py
393 -16.708324 15 C px 176 -15.898353 7 C s
340 -14.720150 13 C py 286 12.867963 11 C py
Vector 140 Occ=0.000000D+00 E= 4.452612D-01
MO Center= 5.2D-01, 1.0D-01, -3.4D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 26.818547 6 C py 95 -21.849161 4 C s
286 21.191532 11 C py 284 17.956868 11 C s
257 16.952547 10 C s 176 -16.437576 7 C s
446 11.543838 17 C s 448 -11.315545 17 C py
124 10.808083 5 C py 420 10.748696 16 C px
Vector 141 Occ=0.000000D+00 E= 4.520708D-01
MO Center= 1.1D-01, -1.1D+00, 4.3D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 14.794494 6 C py 257 12.919714 10 C s
286 12.606483 11 C py 176 -11.991206 7 C s
178 9.164873 7 C py 259 9.097524 10 C py
149 -6.698032 6 C s 69 -6.444997 3 C px
473 6.160788 18 O s 43 -5.848516 2 C py
Vector 142 Occ=0.000000D+00 E= 4.541352D-01
MO Center= -7.6D-01, 2.8D-01, -2.0D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 27.510471 4 C s 420 -22.921328 16 C px
338 22.718439 13 C s 419 -20.941345 16 C s
393 -20.663422 15 C px 340 -17.604596 13 C py
394 -16.974152 15 C py 446 -15.451878 17 C s
151 -14.830355 6 C py 43 -14.348342 2 C py
Vector 143 Occ=0.000000D+00 E= 4.642908D-01
MO Center= 4.2D-01, -9.3D-01, -8.9D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 10.718859 4 C s 205 -9.809463 8 C py
176 9.513156 7 C s 151 -9.327881 6 C py
257 -8.935920 10 C s 177 -8.672983 7 C px
339 6.788289 13 C px 97 -6.321336 4 C py
446 -6.004004 17 C s 258 5.870818 10 C px
Vector 144 Occ=0.000000D+00 E= 4.668830D-01
MO Center= -8.3D-01, -9.5D-01, -7.0D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 16.995623 4 C s 392 14.724878 15 C s
178 14.178609 7 C py 259 12.546868 10 C py
43 -11.795148 2 C py 149 -10.761829 6 C s
473 10.237527 18 O s 393 -8.966995 15 C px
14 -8.636877 1 O s 446 -8.619534 17 C s
Vector 145 Occ=0.000000D+00 E= 4.798986D-01
MO Center= 2.6D+00, -1.3D+00, -7.4D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 8.424388 11 C pz 341 -8.061526 13 C pz
260 -4.968332 10 C pz 395 3.736469 15 C pz
449 3.124316 17 C pz 368 2.997674 14 O pz
422 -2.441472 16 C pz 314 -2.263366 12 O pz
152 -0.803465 6 C pz 125 0.705484 5 C pz
Vector 146 Occ=0.000000D+00 E= 4.809830D-01
MO Center= 5.0D-01, 2.3D-02, 6.5D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 -10.724716 10 C px 68 10.286041 3 C s
122 -9.306235 5 C s 392 8.718299 15 C s
96 8.648340 4 C px 259 8.197193 10 C py
178 6.909952 7 C py 419 -6.862583 16 C s
286 -5.781492 11 C py 284 -5.624417 11 C s
Vector 147 Occ=0.000000D+00 E= 4.897810D-01
MO Center= -1.1D-01, 2.2D-01, -3.0D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 10.344102 4 C s 205 -8.946683 8 C py
419 7.360392 16 C s 176 5.653877 7 C s
178 5.617469 7 C py 338 -5.603575 13 C s
392 5.559557 15 C s 149 -5.330663 6 C s
257 -4.595101 10 C s 151 -4.154902 6 C py
Vector 148 Occ=0.000000D+00 E= 4.990389D-01
MO Center= 5.3D-01, 7.7D-02, -3.1D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 11.607463 4 C s 150 -11.279875 6 C px
258 8.994879 10 C px 123 8.811844 5 C px
259 -7.620865 10 C py 177 7.065420 7 C px
176 6.979036 7 C s 122 6.697895 5 C s
394 -6.128552 15 C py 42 -5.616103 2 C px
Vector 149 Occ=0.000000D+00 E= 5.019692D-01
MO Center= 6.2D-01, -1.3D+00, 2.2D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 11.410779 10 C px 421 11.362178 16 C py
285 -11.221501 11 C px 340 9.232317 13 C py
392 8.667147 15 C s 149 -7.923993 6 C s
204 -7.930011 8 C px 124 -7.822590 5 C py
339 7.172535 13 C px 177 7.135002 7 C px
Vector 150 Occ=0.000000D+00 E= 5.091427D-01
MO Center= 2.2D-01, 1.3D+00, -1.9D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 -8.917610 8 C py 176 8.820853 7 C s
42 8.721904 2 C px 177 -8.636341 7 C px
257 -8.420717 10 C s 258 8.390313 10 C px
122 6.662095 5 C s 95 6.009678 4 C s
446 -5.976967 17 C s 68 -5.101770 3 C s
Vector 151 Occ=0.000000D+00 E= 5.180018D-01
MO Center= 4.6D-02, -7.4D-01, -3.2D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -21.061681 6 C s 95 19.424182 4 C s
68 15.611726 3 C s 122 -15.622993 5 C s
392 15.547851 15 C s 340 14.638583 13 C py
394 14.255455 15 C py 97 -12.621386 4 C py
419 12.558104 16 C s 284 -12.326278 11 C s
Vector 152 Occ=0.000000D+00 E= 5.298945D-01
MO Center= -2.9D-01, -3.2D-01, -1.4D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 27.598105 8 C py 257 20.804304 10 C s
176 -20.239571 7 C s 151 18.040697 6 C py
446 17.574591 17 C s 286 14.569531 11 C py
41 -14.094213 2 C s 258 -12.506957 10 C px
420 12.213208 16 C px 95 -10.133536 4 C s
Vector 153 Occ=0.000000D+00 E= 5.374804D-01
MO Center= 1.6D-01, -1.2D-01, -1.1D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 27.879674 8 C py 419 -17.206496 16 C s
176 -16.380503 7 C s 257 16.083332 10 C s
177 13.945943 7 C px 68 13.710432 3 C s
338 12.605353 13 C s 446 12.495743 17 C s
41 -10.058981 2 C s 258 -9.732707 10 C px
Vector 154 Occ=0.000000D+00 E= 5.506195D-01
MO Center= -1.0D+00, 1.4D-01, -1.6D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 28.656654 8 C py 446 18.684767 17 C s
257 17.350077 10 C s 176 -15.319620 7 C s
41 -14.556898 2 C s 151 12.352727 6 C py
259 -10.331715 10 C py 393 9.729838 15 C px
178 -9.083650 7 C py 286 8.668152 11 C py
Vector 155 Occ=0.000000D+00 E= 5.617721D-01
MO Center= -6.8D-01, -1.2D+00, -3.9D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 6.822552 17 C px 95 5.015512 4 C s
205 -4.434145 8 C py 258 -4.198504 10 C px
420 -4.001022 16 C px 230 -3.906668 9 O s
392 3.862633 15 C s 549 -3.515311 25 H s
473 3.467220 18 O s 284 -3.239510 11 C s
Vector 156 Occ=0.000000D+00 E= 5.715362D-01
MO Center= 3.6D-01, -9.4D-02, -6.5D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 11.921408 8 C py 258 -8.107423 10 C px
41 -7.440363 2 C s 177 7.304752 7 C px
421 -6.511794 16 C py 394 6.469867 15 C py
70 -5.926976 3 C py 95 5.871718 4 C s
446 5.839811 17 C s 259 -5.686419 10 C py
Vector 157 Occ=0.000000D+00 E= 5.798888D-01
MO Center= -1.3D-01, -4.0D-01, -2.2D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 13.158020 15 C s 95 12.360686 4 C s
68 11.609932 3 C s 177 11.277176 7 C px
258 -10.437177 10 C px 284 -10.228846 11 C s
122 -8.737651 5 C s 447 7.826876 17 C px
124 -7.569479 5 C py 420 -6.211480 16 C px
Vector 158 Occ=0.000000D+00 E= 5.902222D-01
MO Center= -8.1D-01, -8.9D-01, 8.9D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 19.821056 4 C s 43 -14.917899 2 C py
338 14.209162 13 C s 419 -13.850822 16 C s
340 -13.133559 13 C py 393 -13.076583 15 C px
420 -12.274748 16 C px 151 -11.635169 6 C py
203 -10.265582 8 C s 448 10.305904 17 C py
Vector 159 Occ=0.000000D+00 E= 5.903908D-01
MO Center= 6.1D-01, 3.2D+00, -9.9D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 2.049031 6 C pz 44 1.775588 2 C pz
71 -1.332940 3 C pz 125 -1.216854 5 C pz
179 -1.172650 7 C pz 95 -0.962305 4 C s
341 -0.853256 13 C pz 206 -0.793413 8 C pz
43 0.724370 2 C py 338 -0.695829 13 C s
Vector 160 Occ=0.000000D+00 E= 5.969177D-01
MO Center= 8.2D-01, 1.3D-02, 1.8D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 15.629214 11 C py 284 10.314373 11 C s
446 9.142318 17 C s 176 -8.736595 7 C s
257 8.119478 10 C s 258 8.012350 10 C px
365 7.314474 14 O s 41 -6.975762 2 C s
69 -6.595182 3 C px 340 -6.413543 13 C py
Vector 161 Occ=0.000000D+00 E= 6.125393D-01
MO Center= 4.5D-01, 2.6D+00, 6.0D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 8.775837 11 C py 178 8.412942 7 C py
258 7.470415 10 C px 257 6.634199 10 C s
284 5.789104 11 C s 176 -5.730746 7 C s
313 5.599104 12 O py 285 -5.293852 11 C px
177 -5.004730 7 C px 149 -4.881183 6 C s
Vector 162 Occ=0.000000D+00 E= 6.234411D-01
MO Center= 2.2D-02, 2.8D+00, -2.9D-04, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.133530 8 C pz 67 0.877707 3 C pz
152 -0.841412 6 C pz 287 0.706052 11 C pz
260 -0.666252 10 C pz 94 0.638762 4 C pz
125 0.609857 5 C pz 63 -0.574141 3 C pz
40 0.504399 2 C pz 98 -0.426587 4 C pz
Vector 163 Occ=0.000000D+00 E= 6.263429D-01
MO Center= 1.0D-01, -8.8D-01, 2.8D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 13.251447 4 C s 205 -12.987276 8 C py
257 -12.091963 10 C s 151 -10.768602 6 C py
176 9.814362 7 C s 446 -9.844918 17 C s
230 7.867822 9 O s 420 -7.834842 16 C px
448 7.454221 17 C py 68 -6.477399 3 C s
Vector 164 Occ=0.000000D+00 E= 6.365255D-01
MO Center= 6.8D-02, 4.0D-01, 1.8D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 2.135332 10 C pz 449 -1.704176 17 C pz
287 -1.626943 11 C pz 148 -0.834929 6 C pz
44 -0.775448 2 C pz 422 0.724234 16 C pz
341 0.694255 13 C pz 283 -0.639968 11 C pz
314 0.617598 12 O pz 179 0.474181 7 C pz
Vector 165 Occ=0.000000D+00 E= 6.402253D-01
MO Center= 4.2D-01, 6.3D-01, 1.0D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 11.338729 4 C s 69 -9.237013 3 C px
340 -9.281121 13 C py 448 8.358969 17 C py
151 -8.133790 6 C py 68 -7.442194 3 C s
177 -6.589598 7 C px 257 -6.587184 10 C s
43 -6.016855 2 C py 259 -5.922530 10 C py
Vector 166 Occ=0.000000D+00 E= 6.403892D-01
MO Center= -3.1D-01, 1.7D+00, -1.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 20.769433 3 C s 419 -15.808539 16 C s
122 -14.676908 5 C s 95 -14.057474 4 C s
177 12.671785 7 C px 258 -12.581708 10 C px
257 11.853363 10 C s 338 11.693218 13 C s
205 11.208979 8 C py 176 -11.136909 7 C s
Vector 167 Occ=0.000000D+00 E= 6.466202D-01
MO Center= 6.1D-01, 4.3D-01, -4.6D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.365836 3 C pz 287 1.121218 11 C pz
44 -1.107689 2 C pz 98 -0.993595 4 C pz
206 0.982255 8 C pz 341 -0.914742 13 C pz
260 -0.822632 10 C pz 121 0.799285 5 C pz
449 -0.792868 17 C pz 422 0.708632 16 C pz
Vector 168 Occ=0.000000D+00 E= 6.494831D-01
MO Center= -5.9D-01, 2.6D+00, 6.9D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 27.303329 4 C s 69 -16.650055 3 C px
149 -12.238972 6 C s 68 -11.158197 3 C s
96 -10.762507 4 C px 43 -10.579403 2 C py
122 10.528901 5 C s 41 -10.448146 2 C s
258 8.733286 10 C px 448 8.110110 17 C py
Vector 169 Occ=0.000000D+00 E= 6.520540D-01
MO Center= 9.4D-01, -1.9D+00, -1.6D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 12.766001 10 C px 205 -10.829213 8 C py
68 -10.469582 3 C s 177 -10.300087 7 C px
95 10.147620 4 C s 340 -9.356781 13 C py
393 -8.714291 15 C px 122 8.646542 5 C s
69 -8.125772 3 C px 257 -7.914476 10 C s
Vector 170 Occ=0.000000D+00 E= 6.536616D-01
MO Center= 3.9D-01, -1.1D+00, -2.3D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.626866 7 C pz 287 1.422283 11 C pz
449 1.286237 17 C pz 71 1.247195 3 C pz
422 -1.230993 16 C pz 152 -1.137541 6 C pz
44 -1.067586 2 C pz 260 -1.072091 10 C pz
98 -0.959787 4 C pz 418 0.708050 16 C pz
Vector 171 Occ=0.000000D+00 E= 6.709282D-01
MO Center= -1.1D+00, -1.1D+00, 2.6D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -24.466156 16 C s 338 23.273584 13 C s
176 -17.555137 7 C s 258 -15.529416 10 C px
68 14.084839 3 C s 257 13.931503 10 C s
420 -13.747776 16 C px 392 12.847121 15 C s
95 12.649227 4 C s 177 11.951594 7 C px
Vector 172 Occ=0.000000D+00 E= 6.733249D-01
MO Center= 1.6D-01, -1.6D+00, -2.2D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.869157 7 C pz 206 -1.624522 8 C pz
152 -1.219974 6 C pz 287 1.080935 11 C pz
418 -0.824620 16 C pz 341 -0.781709 13 C pz
71 0.763531 3 C pz 98 -0.720491 4 C pz
67 -0.707197 3 C pz 44 -0.607496 2 C pz
Vector 173 Occ=0.000000D+00 E= 6.865795D-01
MO Center= 7.4D-01, 1.6D+00, 3.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.421657 3 C s 122 -13.751018 5 C s
96 12.641255 4 C px 284 -10.223424 11 C s
340 10.129507 13 C py 69 9.227379 3 C px
392 7.874842 15 C s 41 7.716920 2 C s
338 -7.532149 13 C s 286 -6.512167 11 C py
Vector 174 Occ=0.000000D+00 E= 6.933891D-01
MO Center= -5.5D-01, -1.2D+00, -1.6D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -20.426177 10 C s 95 19.250051 4 C s
176 19.301049 7 C s 151 -18.110083 6 C py
205 -17.181977 8 C py 446 -12.738875 17 C s
420 -12.108088 16 C px 258 10.986204 10 C px
448 10.903491 17 C py 68 -10.512660 3 C s
Vector 175 Occ=0.000000D+00 E= 7.003115D-01
MO Center= 6.3D-01, 2.1D+00, -1.1D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 1.710807 4 C pz 125 -1.670738 5 C pz
94 -1.478656 4 C pz 121 1.466093 5 C pz
260 0.924185 10 C pz 71 -0.774296 3 C pz
40 0.730473 2 C pz 449 -0.640928 17 C pz
422 0.559934 16 C pz 395 -0.539469 15 C pz
Vector 176 Occ=0.000000D+00 E= 7.064402D-01
MO Center= -9.7D-02, -7.6D-01, 2.3D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 17.086428 11 C py 151 11.246277 6 C py
95 9.653796 4 C s 41 -9.481926 2 C s
149 -8.600951 6 C s 69 -8.239984 3 C px
446 8.149478 17 C s 394 7.777658 15 C py
419 7.404461 16 C s 68 -6.141570 3 C s
Vector 177 Occ=0.000000D+00 E= 7.071194D-01
MO Center= 6.2D-01, 4.0D-02, 1.9D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 9.374908 4 C s 176 -7.853190 7 C s
41 -7.508151 2 C s 43 -7.535844 2 C py
257 7.268532 10 C s 338 7.246730 13 C s
69 -6.946442 3 C px 392 6.416939 15 C s
149 -6.136535 6 C s 177 6.076109 7 C px
Vector 178 Occ=0.000000D+00 E= 7.134629D-01
MO Center= -4.1D-01, 1.2D+00, -1.4D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 6.511698 7 C pz 152 -3.277292 6 C pz
44 -2.908606 2 C pz 206 -2.605920 8 C pz
287 -1.919818 11 C pz 125 1.783100 5 C pz
341 1.471365 13 C pz 98 -1.351769 4 C pz
71 1.239672 3 C pz 40 -1.110316 2 C pz
Vector 179 Occ=0.000000D+00 E= 7.209902D-01
MO Center= -1.9D-01, 1.4D+00, 3.3D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 -1.672644 10 C pz 179 -1.661621 7 C pz
206 1.632774 8 C pz 152 1.598288 6 C pz
40 1.350428 2 C pz 67 -1.301392 3 C pz
71 1.041208 3 C pz 94 0.806413 4 C pz
98 -0.665046 4 C pz 341 0.659120 13 C pz
Vector 180 Occ=0.000000D+00 E= 7.264175D-01
MO Center= 5.0D-01, -2.2D+00, -1.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 3.023097 10 C pz 287 -2.600290 11 C pz
395 -2.521604 15 C pz 422 2.233559 16 C pz
341 2.055604 13 C pz 449 -1.878719 17 C pz
179 -1.805836 7 C pz 44 1.445769 2 C pz
391 1.435993 15 C pz 152 1.227449 6 C pz
Vector 181 Occ=0.000000D+00 E= 7.269017D-01
MO Center= -5.3D-01, 3.3D-01, 1.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 15.151969 6 C s 286 -13.902452 11 C py
257 -13.174094 10 C s 176 11.542953 7 C s
151 -11.421848 6 C py 95 -10.307858 4 C s
41 9.717590 2 C s 392 -9.207983 15 C s
43 8.315451 2 C py 446 -7.601224 17 C s
Vector 182 Occ=0.000000D+00 E= 7.327327D-01
MO Center= -2.1D-01, 6.5D-01, -1.0D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 11.182643 7 C s 257 -10.159983 10 C s
41 8.983950 2 C s 69 8.271099 3 C px
338 -8.280146 13 C s 151 -8.210761 6 C py
95 -7.981142 4 C s 43 7.402609 2 C py
149 7.045288 6 C s 419 6.921745 16 C s
Vector 183 Occ=0.000000D+00 E= 7.427828D-01
MO Center= 3.6D-02, 2.4D-01, -1.5D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -17.313975 11 C py 176 15.800938 7 C s
257 -15.785314 10 C s 151 -12.248735 6 C py
205 -10.468597 8 C py 446 -10.355926 17 C s
41 8.439173 2 C s 394 -8.138190 15 C py
178 -6.496807 7 C py 258 6.428882 10 C px
Vector 184 Occ=0.000000D+00 E= 7.464911D-01
MO Center= -2.6D-01, -7.1D-01, 3.0D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -11.960083 16 C s 338 11.219857 13 C s
393 -10.511221 15 C px 151 -8.532094 6 C py
95 8.484545 4 C s 43 -8.301709 2 C py
394 -8.197405 15 C py 446 -7.770438 17 C s
420 -7.681047 16 C px 340 -7.570787 13 C py
Vector 185 Occ=0.000000D+00 E= 7.469036D-01
MO Center= -3.7D-01, 3.0D-01, -2.8D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 6.256818 10 C pz 287 -3.792664 11 C pz
449 -2.847017 17 C pz 206 -2.344483 8 C pz
341 1.701585 13 C pz 125 1.680446 5 C pz
98 -1.481888 4 C pz 179 1.424750 7 C pz
152 -1.332014 6 C pz 422 1.235885 16 C pz
Vector 186 Occ=0.000000D+00 E= 7.608865D-01
MO Center= -1.5D-01, 1.1D-01, -7.7D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 9.221430 11 C s 338 9.266575 13 C s
124 8.453831 5 C py 419 -8.015427 16 C s
95 -7.022226 4 C s 340 -6.929396 13 C py
176 -6.823981 7 C s 69 -6.139159 3 C px
149 6.113242 6 C s 286 5.967348 11 C py
Vector 187 Occ=0.000000D+00 E= 7.649821D-01
MO Center= 1.6D-02, 3.7D-01, 6.2D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 2.018279 11 C pz 152 -1.811050 6 C pz
341 -1.337936 13 C pz 148 1.070185 6 C pz
175 1.068132 7 C pz 44 0.944136 2 C pz
125 0.932698 5 C pz 395 0.788861 15 C pz
422 -0.753192 16 C pz 418 0.719102 16 C pz
Vector 188 Occ=0.000000D+00 E= 7.690570D-01
MO Center= 5.5D-01, 5.3D-01, 3.0D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 15.700903 6 C py 257 13.889685 10 C s
41 -13.641425 2 C s 95 13.558202 4 C s
176 -13.124742 7 C s 149 -11.892379 6 C s
286 11.565352 11 C py 205 11.411279 8 C py
177 10.881696 7 C px 123 8.493274 5 C px
Vector 189 Occ=0.000000D+00 E= 7.711148D-01
MO Center= -1.9D-01, -1.3D+00, 1.8D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 1.802855 11 C pz 445 1.408396 17 C pz
152 -1.238770 6 C pz 283 -1.007335 11 C pz
341 -0.934840 13 C pz 418 -0.918719 16 C pz
256 -0.730301 10 C pz 422 0.678297 16 C pz
44 0.618411 2 C pz 449 -0.594608 17 C pz
Vector 190 Occ=0.000000D+00 E= 7.777804D-01
MO Center= -3.6D-01, -3.5D-01, 8.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.276945 7 C pz 44 -2.052480 2 C pz
152 -1.953233 6 C pz 202 -1.453692 8 C pz
422 1.188505 16 C pz 71 1.161502 3 C pz
395 -1.068088 15 C pz 260 -1.029164 10 C pz
125 1.018503 5 C pz 337 -0.988820 13 C pz
Vector 191 Occ=0.000000D+00 E= 7.826742D-01
MO Center= -2.4D-01, 1.3D+00, -7.6D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 15.942621 4 C s 176 12.953752 7 C s
284 -12.322170 11 C s 151 -11.698556 6 C py
338 -11.724770 13 C s 419 10.940046 16 C s
97 -10.773366 4 C py 70 9.892813 3 C py
257 -9.860903 10 C s 124 -9.451988 5 C py
Vector 192 Occ=0.000000D+00 E= 7.876101D-01
MO Center= 6.9D-01, -9.2D-01, 3.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.716026 7 C pz 152 -2.281586 6 C pz
337 -1.723544 13 C pz 287 1.657006 11 C pz
206 -1.566503 8 C pz 449 1.007108 17 C pz
40 -0.927966 2 C pz 260 -0.866181 10 C pz
391 0.846377 15 C pz 67 0.644576 3 C pz
Vector 193 Occ=0.000000D+00 E= 7.998816D-01
MO Center= -4.1D-01, 7.9D-01, -3.7D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 26.687478 4 C s 392 15.591704 15 C s
149 -14.477777 6 C s 43 -13.750917 2 C py
69 -12.001227 3 C px 41 -10.474731 2 C s
286 9.707932 11 C py 203 -9.237249 8 C s
178 9.134182 7 C py 177 8.890970 7 C px
Vector 194 Occ=0.000000D+00 E= 8.006848D-01
MO Center= 6.2D-01, 1.6D+00, 1.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -1.438856 11 C pz 260 1.354837 10 C pz
341 1.275529 13 C pz 449 -1.277987 17 C pz
422 1.137170 16 C pz 395 -1.067412 15 C pz
445 0.840254 17 C pz 283 0.756619 11 C pz
67 -0.701965 3 C pz 337 -0.705401 13 C pz
Vector 195 Occ=0.000000D+00 E= 8.191209D-01
MO Center= 1.7D-01, -1.4D+00, 8.7D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 16.040033 4 C s 257 -14.208674 10 C s
205 -11.436872 8 C py 446 -10.876142 17 C s
176 10.559002 7 C s 122 10.020970 5 C s
421 9.925159 16 C py 68 -9.831050 3 C s
151 -9.672908 6 C py 96 -9.254919 4 C px
Vector 196 Occ=0.000000D+00 E= 8.218322D-01
MO Center= 8.2D-02, -5.6D-01, -3.6D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 3.699563 10 C pz 287 -2.513666 11 C pz
449 -2.415295 17 C pz 179 -1.812220 7 C pz
152 1.652399 6 C pz 256 -1.366973 10 C pz
422 1.065937 16 C pz 341 0.911834 13 C pz
148 -0.892996 6 C pz 125 -0.741108 5 C pz
Vector 197 Occ=0.000000D+00 E= 8.315909D-01
MO Center= 1.6D-01, 4.3D-01, 6.1D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 5.464434 11 C pz 260 -5.311164 10 C pz
152 -4.892050 6 C pz 179 4.545959 7 C pz
341 -2.608475 13 C pz 44 -2.460308 2 C pz
125 2.268745 5 C pz 449 1.992593 17 C pz
175 -1.952626 7 C pz 148 1.629910 6 C pz
Vector 198 Occ=0.000000D+00 E= 8.349170D-01
MO Center= 2.8D-01, 2.0D+00, -2.8D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 42.121589 4 C s 149 -20.263507 6 C s
392 15.433074 15 C s 448 13.739447 17 C py
43 -13.499599 2 C py 203 -13.464113 8 C s
97 -12.846012 4 C py 41 -12.157990 2 C s
96 -11.511265 4 C px 150 -10.883967 6 C px
Vector 199 Occ=0.000000D+00 E= 8.447365D-01
MO Center= -8.7D-01, 1.9D-01, 1.8D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
445 1.189892 17 C pz 175 1.155295 7 C pz
179 -1.097512 7 C pz 449 -0.811389 17 C pz
422 0.755547 16 C pz 283 0.736153 11 C pz
44 0.729211 2 C pz 40 -0.683671 2 C pz
152 0.681569 6 C pz 256 -0.632358 10 C pz
Vector 200 Occ=0.000000D+00 E= 8.555308D-01
MO Center= 6.4D-01, 6.8D-01, -5.8D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 12.330830 7 C s 257 -11.701343 10 C s
419 11.615999 16 C s 178 -11.317627 7 C py
338 -11.158769 13 C s 258 10.429271 10 C px
95 9.436035 4 C s 91 -8.183160 4 C s
177 -7.640136 7 C px 68 -6.568452 3 C s
Vector 201 Occ=0.000000D+00 E= 8.607162D-01
MO Center= 7.5D-01, -1.9D+00, -2.1D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 10.032096 4 C s 419 -9.681052 16 C s
338 9.408105 13 C s 205 9.182721 8 C py
176 -9.103546 7 C s 421 -7.608474 16 C py
41 -7.508837 2 C s 257 7.320837 10 C s
393 -7.099108 15 C px 177 6.747192 7 C px
Vector 202 Occ=0.000000D+00 E= 8.676974D-01
MO Center= -4.3D-01, 8.1D-01, -1.6D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 18.882681 4 C s 69 -9.203601 3 C px
43 -8.509052 2 C py 448 7.687779 17 C py
149 -7.266838 6 C s 41 -6.605680 2 C s
64 6.428122 3 C s 393 -6.292928 15 C px
420 -5.963433 16 C px 123 -5.858348 5 C px
Vector 203 Occ=0.000000D+00 E= 8.700954D-01
MO Center= 3.7D-01, -9.6D-01, 6.7D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.441592 7 C pz 148 -1.294659 6 C pz
314 1.291018 12 O pz 283 -1.198579 11 C pz
206 -1.169269 8 C pz 256 1.072361 10 C pz
175 0.960874 7 C pz 287 -0.788029 11 C pz
260 0.782114 10 C pz 202 -0.752954 8 C pz
Vector 204 Occ=0.000000D+00 E= 8.731085D-01
MO Center= 3.4D-01, 1.5D+00, 6.2D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 6.035401 4 C s 421 -4.791206 16 C py
68 4.693223 3 C s 123 4.566751 5 C px
70 3.698989 3 C py 172 -3.623550 7 C s
392 3.512816 15 C s 311 3.468922 12 O s
43 -3.309823 2 C py 65 -3.303343 3 C px
Vector 205 Occ=0.000000D+00 E= 8.818634D-01
MO Center= 3.0D-01, 2.3D+00, -8.2D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.868839 3 C s 122 -10.200187 5 C s
151 -8.935270 6 C py 64 -8.831831 3 C s
205 8.126142 8 C py 97 -6.046370 4 C py
120 5.948006 5 C py 69 5.898730 3 C px
92 -5.898050 4 C px 285 -5.884282 11 C px
Vector 206 Occ=0.000000D+00 E= 8.837516D-01
MO Center= 5.4D-01, -2.7D+00, -3.5D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 15.480597 11 C py 149 -13.726536 6 C s
176 -9.859333 7 C s 259 9.908595 10 C py
394 9.789410 15 C py 257 9.105787 10 C s
392 8.829900 15 C s 95 8.391629 4 C s
178 8.214948 7 C py 151 8.144445 6 C py
Vector 207 Occ=0.000000D+00 E= 8.928918D-01
MO Center= -3.8D-01, 2.9D-01, 7.2D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -0.816401 3 C pz 40 0.760158 2 C pz
283 0.715606 11 C pz 337 -0.714744 13 C pz
148 -0.671177 6 C pz 121 0.638905 5 C pz
418 0.537342 16 C pz 125 -0.480301 5 C pz
496 0.473311 19 H pz 44 0.450017 2 C pz
Vector 208 Occ=0.000000D+00 E= 8.990624D-01
MO Center= 4.0D-01, 1.6D-01, 3.5D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 7.248008 15 C s 118 6.316424 5 C s
258 -5.852606 10 C px 151 -5.657196 6 C py
419 -5.463273 16 C s 70 -5.410684 3 C py
205 5.021508 8 C py 338 4.824474 13 C s
415 -4.806660 16 C s 420 -3.978681 16 C px
Vector 209 Occ=0.000000D+00 E= 9.107098D-01
MO Center= -1.4D-01, 1.8D+00, 2.3D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 13.047175 13 C s 419 -11.373181 16 C s
176 -10.448046 7 C s 284 10.222352 11 C s
69 -9.730817 3 C px 340 -8.626841 13 C py
393 -8.447003 15 C px 43 -8.090610 2 C py
41 -7.597884 2 C s 96 -7.588118 4 C px
Vector 210 Occ=0.000000D+00 E= 9.194253D-01
MO Center= 6.2D-01, -2.2D-01, 5.5D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 19.808146 4 C s 392 9.508771 15 C s
149 -8.576762 6 C s 118 8.294117 5 C s
420 -6.726036 16 C px 43 -6.006970 2 C py
448 6.030256 17 C py 203 -5.850686 8 C s
124 -5.648033 5 C py 151 -5.564460 6 C py
Vector 211 Occ=0.000000D+00 E= 9.216060D-01
MO Center= 1.8D-01, 3.7D-01, 2.9D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 1.752833 10 C pz 283 -1.637685 11 C pz
148 -1.408465 6 C pz 202 -1.154476 8 C pz
175 1.086574 7 C pz 337 0.977559 13 C pz
121 0.894473 5 C pz 179 0.740814 7 C pz
314 0.651198 12 O pz 445 -0.647887 17 C pz
Vector 212 Occ=0.000000D+00 E= 9.266412D-01
MO Center= 6.7D-01, -6.9D-01, -2.5D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 9.656601 8 C py 259 -9.475626 10 C py
446 7.928233 17 C s 338 -6.714885 13 C s
393 6.617805 15 C px 392 -6.167409 15 C s
95 -5.849106 4 C s 388 5.484402 15 C s
43 5.432474 2 C py 178 -5.253423 7 C py
Vector 213 Occ=0.000000D+00 E= 9.291672D-01
MO Center= 1.5D-01, -2.9D-01, -4.6D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 12.179683 4 C s 177 10.364164 7 C px
419 -9.843984 16 C s 151 -9.474873 6 C py
205 8.749380 8 C py 68 8.505030 3 C s
338 8.310193 13 C s 392 6.872341 15 C s
420 -6.278680 16 C px 286 -6.054614 11 C py
Vector 214 Occ=0.000000D+00 E= 9.339826D-01
MO Center= -6.1D-01, 8.4D-01, 1.0D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.587621 8 C pz 256 -1.538778 10 C pz
283 1.495197 11 C pz 175 -0.995112 7 C pz
94 -0.879487 4 C pz 314 -0.806990 12 O pz
67 0.797922 3 C pz 152 0.770715 6 C pz
449 -0.570343 17 C pz 233 -0.537175 9 O pz
Vector 215 Occ=0.000000D+00 E= 9.430805D-01
MO Center= -6.6D-01, 1.5D+00, 1.7D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 9.383023 4 C s 39 8.292690 2 C py
65 6.687581 3 C px 199 6.289824 8 C s
14 -5.588314 1 O s 174 5.503732 7 C py
178 -5.433292 7 C py 91 -5.057511 4 C s
37 4.970919 2 C s 388 -4.780161 15 C s
Vector 216 Occ=0.000000D+00 E= 9.460970D-01
MO Center= 4.2D-01, -1.2D+00, -1.2D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 23.647086 4 C s 151 -13.073196 6 C py
393 -12.946652 15 C px 420 -12.534779 16 C px
340 -11.167935 13 C py 448 11.079347 17 C py
338 10.043552 13 C s 419 -9.769830 16 C s
446 -9.151014 17 C s 43 -8.828762 2 C py
Vector 217 Occ=0.000000D+00 E= 9.546030D-01
MO Center= 7.2D-01, -8.7D-01, -4.3D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 8.480414 4 C s 118 -6.829258 5 C s
146 6.053574 6 C px 147 6.058555 6 C py
39 -5.860981 2 C py 43 -5.619955 2 C py
281 -5.290021 11 C px 120 5.061492 5 C py
173 5.044919 7 C px 442 -5.009408 17 C s
Vector 218 Occ=0.000000D+00 E= 9.640403D-01
MO Center= 3.0D-03, -1.1D+00, -1.9D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.577476 6 C pz 256 0.563911 10 C pz
67 0.559711 3 C pz 536 -0.502451 23 H pz
260 -0.488711 10 C pz 202 -0.483970 8 C pz
556 0.425706 25 H pz 94 -0.410643 4 C pz
213 0.409885 8 C d -1 40 -0.402387 2 C pz
Vector 219 Occ=0.000000D+00 E= 9.713692D-01
MO Center= 4.3D-01, -4.2D-01, -7.6D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 9.694699 4 C s 392 8.817068 15 C s
43 -8.133127 2 C py 146 7.541144 6 C px
178 6.850967 7 C py 173 6.508245 7 C px
149 -6.443039 6 C s 199 6.313367 8 C s
444 -6.034878 17 C py 416 5.332351 16 C px
Vector 220 Occ=0.000000D+00 E= 9.792240D-01
MO Center= 3.1D-01, -8.4D-01, 4.8D-04, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
418 0.901804 16 C pz 391 -0.786836 15 C pz
175 -0.707194 7 C pz 148 0.578579 6 C pz
202 0.444110 8 C pz 287 0.434792 11 C pz
161 0.421284 6 C d 1 260 -0.399944 10 C pz
350 -0.388991 13 C d 1 458 -0.372593 17 C d 1
Vector 221 Occ=0.000000D+00 E= 9.970636D-01
MO Center= 7.2D-01, -7.8D-02, -4.4D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 9.116740 11 C py 151 8.705646 6 C py
176 -6.746677 7 C s 335 6.503993 13 C px
284 6.365866 11 C s 257 6.331372 10 C s
173 -5.630051 7 C px 38 5.391573 2 C px
311 5.371624 12 O s 14 5.038961 1 O s
Vector 222 Occ=0.000000D+00 E= 9.982723D-01
MO Center= -1.4D-01, 9.6D-02, -1.1D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 9.139439 10 C py 199 8.358165 8 C s
178 8.187992 7 C py 176 -7.812788 7 C s
311 -7.808326 12 O s 388 -7.625873 15 C s
257 7.315958 10 C s 95 -7.268930 4 C s
282 6.446822 11 C py 338 5.919385 13 C s
Vector 223 Occ=0.000000D+00 E= 1.000051D+00
MO Center= 2.4D-01, -1.1D+00, 1.3D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
444 7.389569 17 C py 419 6.675366 16 C s
334 6.635059 13 C s 338 -6.385905 13 C s
416 -6.290572 16 C px 253 -6.145868 10 C s
311 -6.057187 12 O s 38 -5.349334 2 C px
365 -5.340659 14 O s 393 5.184759 15 C px
Vector 224 Occ=0.000000D+00 E= 1.001893D+00
MO Center= 5.9D-01, -4.7D-01, -5.3D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 1.390807 15 C pz 418 -1.294016 16 C pz
337 -1.235760 13 C pz 283 1.093506 11 C pz
256 -0.986901 10 C pz 445 0.935087 17 C pz
148 -0.596939 6 C pz 121 0.533767 5 C pz
287 -0.439859 11 C pz 125 -0.426637 5 C pz
Vector 225 Occ=0.000000D+00 E= 1.013916D+00
MO Center= -5.5D-01, -9.2D-01, -4.4D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 9.030766 4 C s 444 -8.157878 17 C py
281 -7.929487 11 C px 230 7.009454 9 O s
473 -6.890141 18 O s 254 -6.690440 10 C px
334 6.444037 13 C s 200 6.115064 8 C px
172 -5.863669 7 C s 149 -5.807142 6 C s
Vector 226 Occ=0.000000D+00 E= 1.034660D+00
MO Center= -6.7D-02, 1.2D+00, -1.8D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 10.392860 6 C py 446 9.751006 17 C s
286 9.119031 11 C py 205 8.497026 8 C py
178 -8.373014 7 C py 419 7.637736 16 C s
393 7.553977 15 C px 253 7.128884 10 C s
313 7.070197 12 O py 200 -6.963390 8 C px
Vector 227 Occ=0.000000D+00 E= 1.038530D+00
MO Center= 2.0D-01, 1.3D+00, -1.7D-04, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 8.460859 12 O s 419 7.990893 16 C s
205 -6.693880 8 C py 338 -6.535378 13 C s
146 -5.974791 6 C px 68 -5.545872 3 C s
173 -5.231027 7 C px 176 4.893383 7 C s
172 -4.514300 7 C s 257 -4.515685 10 C s
Vector 228 Occ=0.000000D+00 E= 1.052551D+00
MO Center= 2.7D-01, -7.8D-01, -1.6D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 9.342488 10 C px 313 8.915319 12 O py
254 8.774256 10 C px 443 -8.245586 17 C px
68 -7.961195 3 C s 415 7.191656 16 C s
473 -7.225834 18 O s 392 -6.788443 15 C s
199 6.712336 8 C s 177 -6.648070 7 C px
Vector 229 Occ=0.000000D+00 E= 1.058992D+00
MO Center= 3.3D-01, -5.8D-01, 7.8D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.334058 7 C pz 337 -1.054469 13 C pz
40 -1.010083 2 C pz 67 0.893634 3 C pz
202 -0.871855 8 C pz 283 0.745027 11 C pz
287 0.630414 11 C pz 148 -0.572963 6 C pz
121 0.539148 5 C pz 391 0.505845 15 C pz
Vector 230 Occ=0.000000D+00 E= 1.068796D+00
MO Center= -5.1D-01, -1.8D-01, -2.4D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 9.511574 4 C s 41 -7.444223 2 C s
14 6.949104 1 O s 311 -6.790476 12 O s
69 -6.696162 3 C px 172 -6.192869 7 C s
286 5.972741 11 C py 96 -5.774212 4 C px
173 -5.562880 7 C px 200 5.185090 8 C px
Vector 231 Occ=0.000000D+00 E= 1.084302D+00
MO Center= -2.3D-01, 7.1D-01, -2.4D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.229157 7 C pz 40 -1.057359 2 C pz
256 0.993911 10 C pz 445 -0.829240 17 C pz
202 -0.772241 8 C pz 506 -0.716843 20 H pz
67 0.693371 3 C pz 546 -0.546581 24 H pz
418 0.528330 16 C pz 44 -0.510718 2 C pz
Vector 232 Occ=0.000000D+00 E= 1.090411D+00
MO Center= 2.5D-03, -8.5D-01, -6.1D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.044853 3 C s 205 12.210430 8 C py
285 -10.753185 11 C px 122 -9.717329 5 C s
95 -8.471665 4 C s 96 8.282515 4 C px
420 7.405954 16 C px 69 6.537403 3 C px
447 -6.301269 17 C px 257 6.031604 10 C s
Vector 233 Occ=0.000000D+00 E= 1.096142D+00
MO Center= -2.6D-02, 3.0D-01, 1.1D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.976357 2 C s 147 7.861128 6 C py
176 7.521014 7 C s 311 7.379811 12 O s
118 -7.215000 5 C s 419 6.870658 16 C s
200 -6.454846 8 C px 338 -6.409661 13 C s
230 -5.971564 9 O s 257 -5.751445 10 C s
Vector 234 Occ=0.000000D+00 E= 1.104552D+00
MO Center= -1.2D-01, 2.2D-01, 3.4D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 10.076476 4 C s 151 -6.171711 6 C py
415 5.530190 16 C s 38 5.308006 2 C px
205 -5.141074 8 C py 280 -5.015045 11 C s
64 -4.946687 3 C s 146 4.666063 6 C px
254 4.336269 10 C px 446 -4.196327 17 C s
Vector 235 Occ=0.000000D+00 E= 1.118490D+00
MO Center= 7.3D-01, -4.5D-01, 1.7D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 13.300101 3 C s 281 11.864674 11 C px
336 -11.793901 13 C py 388 -10.582956 15 C s
254 9.970974 10 C px 415 9.406508 16 C s
91 -9.289567 4 C s 286 8.417257 11 C py
37 -7.859242 2 C s 118 7.726655 5 C s
Vector 236 Occ=0.000000D+00 E= 1.120432D+00
MO Center= 9.9D-01, 2.2D+00, -1.7D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.052007 5 C pz 94 -1.762854 4 C pz
148 -1.218212 6 C pz 67 1.052911 3 C pz
526 -0.986983 22 H pz 256 -0.931617 10 C pz
445 0.725740 17 C pz 506 -0.598197 20 H pz
105 0.531086 4 C d -1 98 0.518310 4 C pz
Vector 237 Occ=0.000000D+00 E= 1.127515D+00
MO Center= -1.6D-01, -3.2D-01, 2.9D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.948000 3 C s 257 12.722128 10 C s
205 12.625272 8 C py 258 -12.280513 10 C px
122 -12.050388 5 C s 176 -11.939476 7 C s
177 11.600785 7 C px 282 -8.383819 11 C py
392 7.439794 15 C s 311 6.686161 12 O s
Vector 238 Occ=0.000000D+00 E= 1.133580D+00
MO Center= 2.1D-01, 1.4D+00, -5.3D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 1.350562 10 C pz 67 1.313962 3 C pz
94 -1.259133 4 C pz 152 -1.242522 6 C pz
283 -1.172364 11 C pz 179 1.139809 7 C pz
148 0.919993 6 C pz 175 -0.802523 7 C pz
132 0.570267 5 C d -1 445 -0.506642 17 C pz
Vector 239 Occ=0.000000D+00 E= 1.143366D+00
MO Center= -6.6D-02, -8.7D-01, 7.6D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 9.875694 16 C s 338 -9.071244 13 C s
258 8.844200 10 C px 205 -6.844660 8 C py
149 -5.706189 6 C s 280 -5.337889 11 C s
443 5.192163 17 C px 68 -5.163725 3 C s
335 -5.138047 13 C px 415 -4.985748 16 C s
Vector 240 Occ=0.000000D+00 E= 1.148846D+00
MO Center= 1.9D-01, -6.8D-01, -5.1D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 9.347556 6 C py 145 9.223311 6 C s
415 -8.857067 16 C s 95 -8.356436 4 C s
257 8.272019 10 C s 37 8.198852 2 C s
205 8.228244 8 C py 280 -8.088682 11 C s
446 7.983997 17 C s 91 7.736824 4 C s
Vector 241 Occ=0.000000D+00 E= 1.165846D+00
MO Center= 5.6D-01, -3.2D-01, -1.7D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 2.112301 11 C pz 260 -1.858421 10 C pz
418 -1.432779 16 C pz 391 1.420969 15 C pz
148 1.072130 6 C pz 341 -1.003065 13 C pz
175 -0.952827 7 C pz 314 -0.891240 12 O pz
94 0.850023 4 C pz 445 0.833402 17 C pz
Vector 242 Occ=0.000000D+00 E= 1.180217D+00
MO Center= 5.8D-01, 1.0D+00, 3.1D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 13.996912 5 C s 281 -12.001005 11 C px
91 -11.868793 4 C s 64 11.165366 3 C s
253 -10.366641 10 C s 37 -10.215266 2 C s
254 -8.734359 10 C px 334 8.395263 13 C s
286 -7.572663 11 C py 172 -7.487118 7 C s
Vector 243 Occ=0.000000D+00 E= 1.192216D+00
MO Center= 2.0D-01, -3.4D-01, -4.0D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.894118 2 C pz 445 -0.629844 17 C pz
546 -0.621066 24 H pz 121 0.589583 5 C pz
179 -0.587583 7 C pz 337 -0.589981 13 C pz
536 -0.574740 23 H pz 80 -0.567188 3 C d 1
256 0.506665 10 C pz 67 -0.502736 3 C pz
Vector 244 Occ=0.000000D+00 E= 1.197199D+00
MO Center= 1.2D-01, -1.2D+00, 1.7D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 13.634481 8 C py 419 -10.477111 16 C s
176 -9.855198 7 C s 257 9.680702 10 C s
415 9.435840 16 C s 338 8.573409 13 C s
68 8.196438 3 C s 253 -7.793169 10 C s
281 -7.483939 11 C px 334 6.981327 13 C s
Vector 245 Occ=0.000000D+00 E= 1.210152D+00
MO Center= -6.5D-02, 3.0D-01, -6.0D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.315065 7 C pz 206 -1.647722 8 C pz
44 -1.490698 2 C pz 260 1.283837 10 C pz
148 -1.171486 6 C pz 152 -0.973104 6 C pz
13 -0.898881 1 O pz 175 0.890282 7 C pz
314 0.874191 12 O pz 121 0.807054 5 C pz
Vector 246 Occ=0.000000D+00 E= 1.219031D+00
MO Center= -5.6D-01, 2.2D+00, 3.3D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.731435 3 C s 253 -9.080857 10 C s
257 -9.070745 10 C s 176 8.508883 7 C s
205 -8.523616 8 C py 172 -7.587039 7 C s
286 -7.398988 11 C py 177 -7.122467 7 C px
199 7.073391 8 C s 95 -6.989769 4 C s
Vector 247 Occ=0.000000D+00 E= 1.229053D+00
MO Center= -2.0D-01, 3.8D-02, 2.3D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 2.024101 10 C pz 287 -1.554907 11 C pz
44 1.377476 2 C pz 13 1.045912 1 O pz
445 -1.040201 17 C pz 256 1.022889 10 C pz
283 -1.026099 11 C pz 449 -0.996887 17 C pz
418 0.957791 16 C pz 314 0.944685 12 O pz
Vector 248 Occ=0.000000D+00 E= 1.234877D+00
MO Center= -5.4D-01, 1.2D+00, -2.3D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 26.897579 2 C s 172 -17.935531 7 C s
174 -11.059353 7 C py 255 9.957542 10 C py
39 -8.670423 2 C py 442 8.590810 17 C s
173 8.489400 7 C px 64 -8.360057 3 C s
444 8.137743 17 C py 253 -7.150742 10 C s
Vector 249 Occ=0.000000D+00 E= 1.241449D+00
MO Center= -1.4D+00, 1.2D+00, 1.8D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.439152 2 C pz 179 -2.076230 7 C pz
13 1.708476 1 O pz 17 -1.276318 1 O pz
175 1.219156 7 C pz 71 -1.079142 3 C pz
40 -1.004128 2 C pz 152 0.798664 6 C pz
148 -0.770375 6 C pz 391 0.728668 15 C pz
Vector 250 Occ=0.000000D+00 E= 1.243658D+00
MO Center= 1.3D-01, 9.9D-01, -4.9D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 33.587304 6 C s 172 -24.410363 7 C s
118 -20.237391 5 C s 173 -17.331344 7 C px
64 -16.829124 3 C s 253 -15.909812 10 C s
280 15.896974 11 C s 91 15.658336 4 C s
146 -12.388832 6 C px 119 11.529092 5 C px
Vector 251 Occ=0.000000D+00 E= 1.262545D+00
MO Center= -1.2D+00, -1.7D+00, -1.8D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 20.166661 17 C s 415 -13.394061 16 C s
91 -9.675400 4 C s 172 9.707229 7 C s
205 -8.986938 8 C py 95 8.667787 4 C s
145 -8.141297 6 C s 257 -7.922290 10 C s
176 7.825964 7 C s 334 -7.756547 13 C s
Vector 252 Occ=0.000000D+00 E= 1.270236D+00
MO Center= -1.9D+00, -2.3D+00, -1.1D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 2.988717 17 C pz 260 -2.646858 10 C pz
472 2.134962 18 O pz 476 -1.606888 18 O pz
422 -1.226806 16 C pz 44 -0.941893 2 C pz
179 0.898261 7 C pz 256 0.768622 10 C pz
468 -0.730137 18 O pz 287 0.702674 11 C pz
Vector 253 Occ=0.000000D+00 E= 1.272171D+00
MO Center= -8.0D-01, 2.4D-01, 1.9D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 10.985314 8 C s 205 10.030058 8 C py
442 -8.992737 17 C s 257 8.447374 10 C s
176 -8.018766 7 C s 177 7.331677 7 C px
172 -6.402104 7 C s 68 5.846965 3 C s
419 -5.650109 16 C s 338 5.326175 13 C s
Vector 254 Occ=0.000000D+00 E= 1.282358D+00
MO Center= 3.6D-01, 2.9D-01, -1.7D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 -22.308898 11 C s 91 21.608977 4 C s
118 -19.607913 5 C s 145 18.147788 6 C s
388 -17.494762 15 C s 334 16.370692 13 C s
415 15.596199 16 C s 254 15.134031 10 C px
64 -14.309645 3 C s 172 -11.198633 7 C s
Vector 255 Occ=0.000000D+00 E= 1.287150D+00
MO Center= -9.2D-01, 1.8D-01, 5.2D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 21.754225 10 C s 172 -14.454691 7 C s
201 13.483378 8 C py 388 -9.863553 15 C s
64 -9.778389 3 C s 91 9.731480 4 C s
442 -9.542089 17 C s 37 8.483651 2 C s
173 8.193705 7 C px 254 -7.471409 10 C px
Vector 256 Occ=0.000000D+00 E= 1.290554D+00
MO Center= -5.0D-01, -8.6D-02, 1.3D-05, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 1.660103 9 O pz 206 1.627356 8 C pz
233 -1.464925 9 O pz 310 -1.261928 12 O pz
314 1.022936 12 O pz 152 -0.768255 6 C pz
364 -0.563756 14 O pz 215 -0.532845 8 C d 1
225 -0.531731 9 O pz 287 -0.506457 11 C pz
Vector 257 Occ=0.000000D+00 E= 1.306534D+00
MO Center= -7.8D-02, 7.5D-01, -7.8D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 21.879311 10 C s 91 -15.024842 4 C s
388 -14.182326 15 C s 64 14.029313 3 C s
280 -13.379483 11 C s 415 10.801863 16 C s
199 -9.521488 8 C s 442 -9.471685 17 C s
172 9.084603 7 C s 334 8.931473 13 C s
Vector 258 Occ=0.000000D+00 E= 1.314243D+00
MO Center= -5.4D-01, 9.4D-01, -4.3D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 17.739941 11 C s 254 -12.592319 10 C px
172 -12.360712 7 C s 334 -11.427647 13 C s
39 -10.415455 2 C py 201 8.893818 8 C py
442 8.565821 17 C s 388 8.509203 15 C s
415 -7.846566 16 C s 173 7.464679 7 C px
Vector 259 Occ=0.000000D+00 E= 1.319858D+00
MO Center= 8.5D-01, -1.3D+00, 7.8D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 1.935871 11 C pz 341 -1.925210 13 C pz
260 -1.531320 10 C pz 364 -1.216491 14 O pz
179 -1.150022 7 C pz 368 1.074990 14 O pz
449 1.064824 17 C pz 395 0.914823 15 C pz
206 0.880923 8 C pz 314 -0.850875 12 O pz
Vector 260 Occ=0.000000D+00 E= 1.329544D+00
MO Center= 4.2D-01, -2.8D-01, 1.0D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 2.093788 8 C pz 179 -1.642043 7 C pz
341 1.516329 13 C pz 229 1.352897 9 O pz
310 1.302317 12 O pz 152 1.288368 6 C pz
233 -1.197576 9 O pz 364 1.129590 14 O pz
368 -1.046072 14 O pz 175 0.997874 7 C pz
Vector 261 Occ=0.000000D+00 E= 1.339222D+00
MO Center= 2.9D-01, -1.4D+00, -5.6D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 16.714744 16 C s 172 15.449068 7 C s
145 -13.976705 6 C s 118 13.448989 5 C s
91 -11.264255 4 C s 280 -9.060370 11 C s
64 8.464145 3 C s 37 -8.390518 2 C s
443 -7.244094 17 C px 257 -6.741384 10 C s
Vector 262 Occ=0.000000D+00 E= 1.345041D+00
MO Center= 1.1D+00, -9.1D-01, 7.4D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 16.513569 2 C s 64 -13.735553 3 C s
145 12.328933 6 C s 174 -11.531443 7 C py
172 -9.905779 7 C s 280 9.308038 11 C s
253 -9.066622 10 C s 38 8.993194 2 C px
335 8.883024 13 C px 388 8.473251 15 C s
Vector 263 Occ=0.000000D+00 E= 1.355196D+00
MO Center= 4.1D-01, 2.2D+00, -3.5D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.096038 7 C pz 132 -0.965682 5 C d -1
152 -0.900852 6 C pz 51 -0.853808 2 C d -1
78 -0.783705 3 C d -1 134 -0.748638 5 C d 1
107 -0.678641 4 C d 1 67 0.623702 3 C pz
53 0.574075 2 C d 1 526 -0.537883 22 H pz
Vector 264 Occ=0.000000D+00 E= 1.369056D+00
MO Center= 2.1D-01, -3.6D-01, 7.4D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
341 1.027753 13 C pz 256 0.938127 10 C pz
287 -0.799625 11 C pz 456 -0.755771 17 C d -1
202 -0.739460 8 C pz 348 -0.646945 13 C d -1
175 0.620225 7 C pz 314 0.546566 12 O pz
368 -0.542592 14 O pz 506 0.525645 20 H pz
Vector 265 Occ=0.000000D+00 E= 1.375676D+00
MO Center= 4.3D-01, 8.4D-02, -4.2D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 -15.276774 16 C s 388 15.178048 15 C s
334 -13.409608 13 C s 255 9.395613 10 C py
199 -9.326758 8 C s 253 9.279063 10 C s
281 6.870009 11 C px 389 -6.679990 15 C px
282 -6.582682 11 C py 442 6.566487 17 C s
Vector 266 Occ=0.000000D+00 E= 1.378464D+00
MO Center= 1.6D+00, -1.2D+00, -9.3D-05, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 2.880886 11 C pz 341 -2.732841 13 C pz
260 -1.996001 10 C pz 364 -1.407437 14 O pz
395 1.259554 15 C pz 368 1.235292 14 O pz
310 0.978456 12 O pz 337 0.905856 13 C pz
449 0.907986 17 C pz 314 -0.798150 12 O pz
Vector 267 Occ=0.000000D+00 E= 1.383791D+00
MO Center= 7.3D-01, 5.3D-01, 2.3D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 19.080759 8 C s 118 16.414388 5 C s
255 -12.358632 10 C py 442 -12.044439 17 C s
172 -10.529944 7 C s 174 8.321345 7 C py
91 -7.469566 4 C s 145 -7.179961 6 C s
147 -7.204360 6 C py 200 6.981076 8 C px
Vector 268 Occ=0.000000D+00 E= 1.387665D+00
MO Center= 3.0D-01, -3.6D-02, -1.5D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 24.809954 10 C s 442 -21.796038 17 C s
174 -19.801977 7 C py 37 18.210802 2 C s
388 -16.564951 15 C s 255 -15.792954 10 C py
415 15.071669 16 C s 147 14.702872 6 C py
118 -14.033855 5 C s 64 -13.273286 3 C s
Vector 269 Occ=0.000000D+00 E= 1.391001D+00
MO Center= 1.8D-01, 7.0D-01, -1.3D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 9.024882 8 C s 172 8.241315 7 C s
173 8.266661 7 C px 146 8.107438 6 C px
145 -6.776936 6 C s 174 6.596390 7 C py
37 -6.535194 2 C s 280 -6.432513 11 C s
442 6.236947 17 C s 91 6.045372 4 C s
Vector 270 Occ=0.000000D+00 E= 1.410134D+00
MO Center= 6.9D-01, 7.5D-01, -2.5D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 12.199610 6 C s 255 11.814810 10 C py
442 10.937210 17 C s 199 -9.772175 8 C s
172 9.267694 7 C s 120 8.253549 5 C py
64 -7.735263 3 C s 39 6.090492 2 C py
253 -5.966816 10 C s 444 5.927658 17 C py
Vector 271 Occ=0.000000D+00 E= 1.411494D+00
MO Center= 5.1D-01, -3.6D-01, 1.2D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 -0.997295 15 C d 1 152 -0.949421 6 C pz
431 -0.948917 16 C d 1 107 0.920866 4 C d 1
80 0.814962 3 C d 1 337 -0.800724 13 C pz
179 0.778535 7 C pz 294 -0.582142 11 C d -1
186 0.570866 7 C d -1 267 0.540595 10 C d -1
Vector 272 Occ=0.000000D+00 E= 1.413603D+00
MO Center= -1.2D-01, 5.0D-01, -7.0D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.493305 7 C pz 260 -1.414999 10 C pz
287 1.308783 11 C pz 175 -1.193580 7 C pz
152 -1.022488 6 C pz 449 0.997694 17 C pz
44 -0.982766 2 C pz 40 0.861995 2 C pz
186 -0.835864 7 C d -1 51 -0.757565 2 C d -1
Vector 273 Occ=0.000000D+00 E= 1.415202D+00
MO Center= -6.6D-01, 1.1D+00, 8.2D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 10.013027 7 C s 199 -9.695546 8 C s
39 9.379435 2 C py 68 -6.953295 3 C s
255 6.553709 10 C py 173 -6.414645 7 C px
254 -6.313267 10 C px 64 -5.771859 3 C s
205 -5.705167 8 C py 37 -5.484885 2 C s
Vector 274 Occ=0.000000D+00 E= 1.424673D+00
MO Center= 3.8D-01, -5.7D-01, 7.5D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 11.600727 17 C s 118 10.286540 5 C s
37 -8.873621 2 C s 253 -8.801064 10 C s
255 8.286216 10 C py 205 -8.205120 8 C py
41 8.083190 2 C s 286 -8.091643 11 C py
172 7.781728 7 C s 176 7.674322 7 C s
Vector 275 Occ=0.000000D+00 E= 1.430775D+00
MO Center= 3.1D-01, 1.3D+00, 2.8D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 12.885174 8 C s 118 -9.619368 5 C s
68 -8.022588 3 C s 39 7.467210 2 C py
174 6.961645 7 C py 254 6.372978 10 C px
280 -6.307487 11 C s 122 6.140395 5 C s
65 6.054089 3 C px 96 -5.251556 4 C px
Vector 276 Occ=0.000000D+00 E= 1.434919D+00
MO Center= -3.1D-01, -4.8D-01, 3.4D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 15.858202 4 C s 174 11.652728 7 C py
149 -9.049534 6 C s 253 -8.860811 10 C s
37 -8.571309 2 C s 199 7.087952 8 C s
334 -6.920128 13 C s 392 6.904882 15 C s
200 6.691958 8 C px 205 -6.499460 8 C py
Vector 277 Occ=0.000000D+00 E= 1.445975D+00
MO Center= 5.3D-01, -1.5D-01, 1.6D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -10.525963 5 C s 68 9.986380 3 C s
415 -8.544783 16 C s 392 7.913312 15 C s
118 7.445532 5 C s 257 7.202278 10 C s
149 -7.115359 6 C s 91 -7.063695 4 C s
340 6.388545 13 C py 176 -6.219443 7 C s
Vector 278 Occ=0.000000D+00 E= 1.462453D+00
MO Center= 3.1D-01, 1.1D+00, -9.3D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.030877 3 C d -1 256 0.956438 10 C pz
105 -0.873798 4 C d -1 310 -0.686571 12 O pz
296 -0.678235 11 C d 1 132 -0.637060 5 C d -1
159 -0.629211 6 C d -1 456 -0.623882 17 C d -1
148 -0.607611 6 C pz 188 -0.578078 7 C d 1
Vector 279 Occ=0.000000D+00 E= 1.463576D+00
MO Center= 3.1D-01, -1.8D+00, 1.0D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 11.936110 13 C s 419 10.376207 16 C s
444 9.850802 17 C py 338 -9.467255 13 C s
416 -9.131905 16 C px 280 -8.670545 11 C s
390 -7.378103 15 C py 254 6.467352 10 C px
393 6.443917 15 C px 173 -6.278396 7 C px
Vector 280 Occ=0.000000D+00 E= 1.469691D+00
MO Center= 1.1D-01, -1.4D+00, 1.7D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 1.191051 11 C pz 260 -1.075643 10 C pz
283 -0.984866 11 C pz 429 -0.842417 16 C d -1
269 -0.813422 10 C d 1 402 0.760443 15 C d -1
256 0.674575 10 C pz 152 -0.659918 6 C pz
213 -0.636209 8 C d -1 431 -0.632934 16 C d 1
Vector 281 Occ=0.000000D+00 E= 1.471915D+00
MO Center= 1.8D-01, 8.0D-01, -1.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 14.228367 2 C s 95 -11.666825 4 C s
174 -10.875215 7 C py 173 9.064510 7 C px
334 -9.034711 13 C s 199 -8.643199 8 C s
145 -8.437572 6 C s 253 7.477168 10 C s
39 -7.422480 2 C py 151 7.429240 6 C py
Vector 282 Occ=0.000000D+00 E= 1.483717D+00
MO Center= 2.6D-01, 3.2D-01, 1.4D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 14.246600 8 C s 334 11.052183 13 C s
172 -10.925991 7 C s 286 9.760458 11 C py
37 9.517246 2 C s 257 9.501634 10 C s
442 -9.461360 17 C s 151 8.849815 6 C py
446 8.254079 17 C s 255 -8.194399 10 C py
Vector 283 Occ=0.000000D+00 E= 1.488683D+00
MO Center= 2.1D-01, -7.9D-02, 1.9D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 17.010694 8 C s 151 -12.502348 6 C py
174 10.287498 7 C py 145 -9.724779 6 C s
257 -9.569711 10 C s 176 7.811280 7 C s
205 -6.965862 8 C py 255 -6.990461 10 C py
446 -6.892161 17 C s 200 6.716808 8 C px
Vector 284 Occ=0.000000D+00 E= 1.504907D+00
MO Center= -1.8D-01, -1.8D-01, -4.5D-04, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.110020 8 C pz 267 -1.110675 10 C d -1
215 -0.997747 8 C d 1 186 0.990548 7 C d -1
404 0.672434 15 C d 1 107 0.595005 4 C d 1
206 -0.574275 8 C pz 431 0.542893 16 C d 1
152 -0.516981 6 C pz 134 -0.501929 5 C d 1
Vector 285 Occ=0.000000D+00 E= 1.510851D+00
MO Center= 4.4D-02, 2.5D+00, 1.8D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 10.462346 2 C s 66 9.417882 3 C py
118 -8.878292 5 C s 93 -8.335469 4 C py
120 -8.071587 5 C py 95 7.926344 4 C s
91 7.718354 4 C s 254 -7.516080 10 C px
172 7.461560 7 C s 39 7.371555 2 C py
Vector 286 Occ=0.000000D+00 E= 1.512891D+00
MO Center= 2.7D-01, -2.5D-01, 6.9D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
444 13.228322 17 C py 254 10.220664 10 C px
91 8.813108 4 C s 118 -8.761928 5 C s
95 -8.540449 4 C s 255 8.367269 10 C py
253 -8.016201 10 C s 280 -7.345844 11 C s
416 -7.305275 16 C px 442 6.752603 17 C s
Vector 287 Occ=0.000000D+00 E= 1.532618D+00
MO Center= 4.5D-01, -1.1D+00, -3.8D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 11.616396 11 C s 254 -9.921155 10 C px
388 -7.327859 15 C s 334 6.979438 13 C s
281 -6.554825 11 C px 442 -6.563353 17 C s
336 -6.210384 13 C py 95 -5.871333 4 C s
199 -5.757844 8 C s 338 -4.738377 13 C s
Vector 288 Occ=0.000000D+00 E= 1.540765D+00
MO Center= 3.3D-01, -1.1D+00, 5.8D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 11.650520 17 C s 176 9.827654 7 C s
146 9.687147 6 C px 255 8.780531 10 C py
338 -8.269932 13 C s 419 7.944411 16 C s
280 7.772319 11 C s 257 -7.328412 10 C s
286 -7.203149 11 C py 173 7.033256 7 C px
Vector 289 Occ=0.000000D+00 E= 1.554504D+00
MO Center= -6.7D-01, 6.9D-01, -4.9D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 12.897041 17 C s 334 -10.891015 13 C s
281 8.316310 11 C px 253 7.354110 10 C s
64 -7.046192 3 C s 415 -6.995692 16 C s
255 6.207322 10 C py 254 5.974681 10 C px
417 -5.966649 16 C py 489 5.925728 19 H s
Vector 290 Occ=0.000000D+00 E= 1.568327D+00
MO Center= -4.3D-01, 2.0D-01, -6.6D-06, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 15.572032 7 C px 254 -14.061158 10 C px
146 13.521986 6 C px 281 -11.203926 11 C px
201 9.360489 8 C py 120 8.797705 5 C py
37 8.496775 2 C s 442 -8.403327 17 C s
334 8.348277 13 C s 39 -8.005281 2 C py
Vector 291 Occ=0.000000D+00 E= 1.584188D+00
MO Center= -3.5D-01, -1.1D+00, -1.3D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 6.789890 15 C s 336 5.439926 13 C py
145 -5.064149 6 C s 417 -5.035759 16 C py
421 -5.009691 16 C py 390 4.735696 15 C py
442 4.650670 17 C s 146 4.552771 6 C px
151 -4.499742 6 C py 173 4.500299 7 C px
Vector 292 Occ=0.000000D+00 E= 1.597662D+00
MO Center= -1.3D-01, 6.8D-02, -1.7D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 15.261320 4 C s 43 -9.282946 2 C py
420 -8.966498 16 C px 199 8.662396 8 C s
172 -8.349033 7 C s 338 7.862444 13 C s
69 -7.450897 3 C px 392 7.078668 15 C s
442 -6.720875 17 C s 393 -6.668646 15 C px
Vector 293 Occ=0.000000D+00 E= 1.599006D+00
MO Center= 4.0D-01, 1.9D+00, 1.4D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.346415 6 C pz 125 -1.256036 5 C pz
134 1.231461 5 C d 1 71 -1.201545 3 C pz
98 1.200569 4 C pz 148 -1.171585 6 C pz
105 1.157967 4 C d -1 44 1.129406 2 C pz
40 -1.027466 2 C pz 67 1.030635 3 C pz
Vector 294 Occ=0.000000D+00 E= 1.599796D+00
MO Center= -5.9D-03, 2.5D-01, -4.9D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 11.672199 4 C s 149 -9.632001 6 C s
286 7.768267 11 C py 336 7.032777 13 C py
258 6.493042 10 C px 280 -6.432058 11 C s
69 -5.721850 3 C px 419 5.463573 16 C s
41 -5.401679 2 C s 151 5.074048 6 C py
Vector 295 Occ=0.000000D+00 E= 1.622714D+00
MO Center= -8.6D-01, -1.9D-01, 1.6D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.019061 2 C py 255 12.279273 10 C py
173 -11.360727 7 C px 146 -9.795614 6 C px
118 8.737274 5 C s 174 8.486427 7 C py
281 8.522689 11 C px 442 8.442955 17 C s
147 -8.237011 6 C py 199 -7.912991 8 C s
Vector 296 Occ=0.000000D+00 E= 1.631657D+00
MO Center= -5.0D-01, -2.6D-01, 1.2D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 18.387149 10 C px 444 18.362779 17 C py
281 16.376344 11 C px 146 -13.457928 6 C px
37 -13.381587 2 C s 173 -13.350150 7 C px
255 13.205699 10 C py 174 12.838045 7 C py
336 -11.580737 13 C py 442 10.998075 17 C s
Vector 297 Occ=0.000000D+00 E= 1.633179D+00
MO Center= 4.1D-01, -2.1D+00, -9.3D-04, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
341 1.329482 13 C pz 422 1.324768 16 C pz
287 -1.299997 11 C pz 449 -1.305812 17 C pz
395 -1.270498 15 C pz 429 -1.264849 16 C d -1
283 1.213477 11 C pz 402 1.196893 15 C d -1
445 1.181581 17 C pz 337 -1.171480 13 C pz
Vector 298 Occ=0.000000D+00 E= 1.663238D+00
MO Center= 5.1D-01, -3.8D-01, 1.2D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 1.201867 10 C d 1 296 1.187782 11 C d 1
105 -0.866737 4 C d -1 134 -0.862233 5 C d 1
456 -0.856229 17 C d -1 431 -0.810305 16 C d 1
161 0.774666 6 C d 1 175 -0.761862 7 C pz
98 -0.705558 4 C pz 44 -0.698420 2 C pz
Vector 299 Occ=0.000000D+00 E= 1.696057D+00
MO Center= -3.0D-01, 9.7D-01, 2.7D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 10.324795 11 C s 37 7.053675 2 C s
282 -6.509358 11 C py 178 -6.058322 7 C py
173 5.669628 7 C px 199 -5.576132 8 C s
334 -5.597733 13 C s 336 -5.603530 13 C py
257 -5.510717 10 C s 176 5.276116 7 C s
Vector 300 Occ=0.000000D+00 E= 1.704059D+00
MO Center= 2.5D-02, 9.4D-01, -4.9D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -1.336992 6 C d 1 132 1.232171 5 C d -1
188 -1.223713 7 C d 1 107 0.960172 4 C d 1
51 -0.924454 2 C d -1 80 0.882176 3 C d 1
294 0.675206 11 C d -1 159 0.631269 6 C d -1
337 0.604145 13 C pz 186 -0.597237 7 C d -1
Vector 301 Occ=0.000000D+00 E= 1.706755D+00
MO Center= -3.4D-01, -8.4D-01, 1.4D-04, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 7.943544 6 C s 199 -6.690455 8 C s
442 6.422839 17 C s 280 -5.758367 11 C s
255 4.481356 10 C py 259 4.321825 10 C py
254 4.115326 10 C px 392 4.048374 15 C s
549 -3.790977 25 H s 173 -3.696180 7 C px
Vector 302 Occ=0.000000D+00 E= 1.729735D+00
MO Center= 3.6D-01, -3.5D-01, -1.7D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
444 11.593208 17 C py 255 9.558205 10 C py
254 9.273378 10 C px 281 8.946034 11 C px
442 7.472473 17 C s 37 -7.136630 2 C s
173 -6.877513 7 C px 416 -6.265230 16 C px
336 -6.167397 13 C py 39 5.848513 2 C py
Vector 303 Occ=0.000000D+00 E= 1.754029D+00
MO Center= 1.5D-01, 1.0D+00, 2.2D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 6.820132 6 C s 95 6.405232 4 C s
280 -4.832499 11 C s 172 -4.471323 7 C s
174 4.149632 7 C py 281 -3.969904 11 C px
201 3.910837 8 C py 39 3.784207 2 C py
10 3.656322 1 O s 43 -3.149961 2 C py
Vector 304 Occ=0.000000D+00 E= 1.759173D+00
MO Center= 4.7D-01, -2.0D-01, 2.5D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 8.423234 11 C s 253 -5.490838 10 C s
147 3.545052 6 C py 120 2.994151 5 C py
65 -2.935611 3 C px 200 2.701488 8 C px
199 -2.599680 8 C s 226 2.608628 9 O s
93 2.576965 4 C py 309 2.578589 12 O py
Vector 305 Occ=0.000000D+00 E= 1.775903D+00
MO Center= 1.6D-01, -9.9D-01, 9.0D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 6.428681 6 C s 68 -4.232689 3 C s
118 -3.780042 5 C s 415 -3.723485 16 C s
421 3.714642 16 C py 199 -3.672045 8 C s
172 3.471147 7 C s 122 3.396438 5 C s
538 3.328216 24 H s 96 -2.909401 4 C px
Vector 306 Occ=0.000000D+00 E= 1.784833D+00
MO Center= 1.0D+00, -9.6D-02, -6.4D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 8.170768 10 C s 176 -6.739044 7 C s
257 6.389326 10 C s 205 5.643678 8 C py
91 5.506882 4 C s 174 -5.441601 7 C py
172 -5.377484 7 C s 177 5.247392 7 C px
338 4.929419 13 C s 258 -4.828649 10 C px
Vector 307 Occ=0.000000D+00 E= 1.804013D+00
MO Center= 3.3D-02, 5.3D-01, 2.9D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 6.193105 11 C py 201 5.889088 8 C py
151 5.772327 6 C py 419 5.604661 16 C s
64 5.053287 3 C s 173 4.837836 7 C px
338 -4.632828 13 C s 69 -4.586349 3 C px
149 -4.390536 6 C s 95 4.357383 4 C s
Vector 308 Occ=0.000000D+00 E= 1.833065D+00
MO Center= -5.2D-01, 9.5D-01, -1.9D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 18.058344 8 C s 95 -9.937508 4 C s
37 9.343550 2 C s 173 9.336505 7 C px
172 -8.697790 7 C s 43 7.438480 2 C py
145 -7.453644 6 C s 254 6.617083 10 C px
69 6.550829 3 C px 253 -6.389264 10 C s
Vector 309 Occ=0.000000D+00 E= 1.840777D+00
MO Center= 5.8D-02, 1.3D+00, 1.7D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -19.725316 4 C s 91 18.914565 4 C s
118 -17.325127 5 C s 64 -14.054477 3 C s
37 9.535238 2 C s 149 9.567127 6 C s
201 8.681006 8 C py 43 8.203299 2 C py
254 -8.094264 10 C px 392 -8.124993 15 C s
Vector 310 Occ=0.000000D+00 E= 1.867096D+00
MO Center= 1.9D+00, -2.1D+00, -2.0D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 11.098950 11 C s 335 6.089696 13 C px
286 6.033976 11 C py 334 -5.801195 13 C s
442 5.618923 17 C s 255 5.573639 10 C py
390 5.457122 15 C py 176 -5.052618 7 C s
282 -4.995351 11 C py 254 -4.773711 10 C px
Vector 311 Occ=0.000000D+00 E= 1.877607D+00
MO Center= 1.1D+00, -1.9D+00, -8.4D-05, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 17.812069 15 C s 415 -16.558884 16 C s
334 -15.230564 13 C s 442 11.791197 17 C s
118 8.679974 5 C s 280 8.209448 11 C s
145 -7.626944 6 C s 91 -7.432588 4 C s
64 7.024423 3 C s 253 -6.948492 10 C s
Vector 312 Occ=0.000000D+00 E= 1.881896D+00
MO Center= -4.7D-01, 1.3D+00, -2.0D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 23.638776 4 C s 91 -19.743880 4 C s
64 18.137832 3 C s 118 17.180009 5 C s
145 -10.763895 6 C s 149 -8.985460 6 C s
448 8.340731 17 C py 392 8.150038 15 C s
41 -8.010344 2 C s 38 -7.395339 2 C px
Vector 313 Occ=0.000000D+00 E= 1.893259D+00
MO Center= -1.5D+00, 2.4D-02, 1.5D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.443152 7 C pz 260 -1.216759 10 C pz
213 0.997514 8 C d -1 44 -0.976936 2 C pz
240 -0.883979 9 O d -1 449 0.809599 17 C pz
152 -0.648481 6 C pz 269 0.480182 10 C d 1
175 -0.477393 7 C pz 287 0.465068 11 C pz
Vector 314 Occ=0.000000D+00 E= 1.900774D+00
MO Center= -4.8D-01, 9.4D-01, 1.4D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 12.177792 8 C s 145 9.887202 6 C s
118 -9.684656 5 C s 253 -9.240372 10 C s
91 6.808313 4 C s 254 6.737304 10 C px
255 -6.563416 10 C py 172 -6.344592 7 C s
201 -5.195509 8 C py 95 -4.684270 4 C s
Vector 315 Occ=0.000000D+00 E= 1.927994D+00
MO Center= 8.6D-01, -1.2D+00, -7.7D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 9.930664 4 C s 442 -8.025309 17 C s
415 7.559568 16 C s 281 -6.820365 11 C px
91 -6.610739 4 C s 151 -5.882301 6 C py
282 5.776559 11 C py 199 5.717020 8 C s
173 5.557116 7 C px 420 -5.414545 16 C px
Vector 316 Occ=0.000000D+00 E= 1.942526D+00
MO Center= -6.7D-01, -1.0D-01, 2.1D-05, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 12.784140 17 C s 37 12.515633 2 C s
334 -11.527621 13 C s 388 10.058519 15 C s
415 -9.426049 16 C s 280 8.825473 11 C s
255 8.592980 10 C py 172 -8.453270 7 C s
253 -8.344441 10 C s 174 -8.136910 7 C py
Vector 317 Occ=0.000000D+00 E= 1.949445D+00
MO Center= 7.8D-01, -1.7D+00, -1.1D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.927292 13 C d -1 375 -0.742444 14 O d -1
483 -0.616612 18 O d -1 260 0.536027 10 C pz
283 -0.519203 11 C pz 296 0.490641 11 C d 1
449 -0.447838 17 C pz 152 -0.434633 6 C pz
556 -0.433468 25 H pz 404 -0.403122 15 C d 1
Vector 318 Occ=0.000000D+00 E= 1.964230D+00
MO Center= -2.4D-01, -7.7D-01, 4.3D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -8.876503 3 C s 37 8.399977 2 C s
199 -7.303957 8 C s 145 -5.988590 6 C s
118 5.066791 5 C s 307 4.026745 12 O s
311 3.993762 12 O s 282 -3.668539 11 C py
415 3.634315 16 C s 254 -3.457801 10 C px
Vector 319 Occ=0.000000D+00 E= 1.967826D+00
MO Center= -1.3D+00, 9.8D-01, -6.7D-04, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.851173 1 O d -1 51 -0.783511 2 C d -1
310 -0.600442 12 O pz 496 -0.567195 19 H pz
483 -0.525757 18 O d -1 260 0.513958 10 C pz
80 0.501917 3 C d 1 323 -0.470425 12 O d 1
294 0.450595 11 C d -1 287 -0.442204 11 C pz
Vector 320 Occ=0.000000D+00 E= 2.006839D+00
MO Center= 1.9D-01, 3.3D-01, 1.4D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 12.124178 3 C s 37 -10.329278 2 C s
415 6.945614 16 C s 174 6.614891 7 C py
199 6.343302 8 C s 442 -6.004992 17 C s
38 -5.675513 2 C px 118 -5.125797 5 C s
145 5.122960 6 C s 91 -4.063165 4 C s
Vector 321 Occ=0.000000D+00 E= 2.033419D+00
MO Center= 6.5D-01, -8.0D-01, -1.4D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 -17.880198 16 C s 388 16.266099 15 C s
172 6.527678 7 C s 442 5.819290 17 C s
199 -5.321837 8 C s 145 -5.208541 6 C s
335 4.934801 13 C px 389 -4.637136 15 C px
174 4.604923 7 C py 443 4.583878 17 C px
Vector 322 Occ=0.000000D+00 E= 2.034215D+00
MO Center= 4.4D-01, 2.0D+00, 1.6D-04, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 -17.583315 7 C s 145 16.723353 6 C s
37 13.888806 2 C s 64 -12.465633 3 C s
118 -5.716750 5 C s 280 5.721490 11 C s
38 5.608072 2 C px 200 5.612320 8 C px
388 5.417826 15 C s 91 5.250559 4 C s
Vector 323 Occ=0.000000D+00 E= 2.055210D+00
MO Center= -1.9D-01, 3.2D-01, -4.3D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -0.980115 6 C d -1 51 0.942609 2 C d -1
186 0.702250 7 C d -1 310 -0.690437 12 O pz
80 -0.660202 3 C d 1 456 0.641830 17 C d -1
323 -0.620916 12 O d 1 132 -0.584483 5 C d -1
24 -0.580559 1 O d -1 188 0.552996 7 C d 1
Vector 324 Occ=0.000000D+00 E= 2.058573D+00
MO Center= 9.7D-02, 2.4D-01, 4.5D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 13.413005 6 C s 442 11.042712 17 C s
253 -9.517491 10 C s 118 -9.364221 5 C s
172 -7.334792 7 C s 173 -6.941879 7 C px
146 -4.798517 6 C px 388 -4.513244 15 C s
259 3.645050 10 C py 37 3.609550 2 C s
Vector 325 Occ=0.000000D+00 E= 2.077698D+00
MO Center= -9.4D-01, 6.3D-01, -2.5D-04, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.044237 7 C pz 53 -0.936039 2 C d 1
152 -0.897598 6 C pz 26 -0.777165 1 O d 1
13 0.628141 1 O pz 242 -0.552469 9 O d 1
260 0.514068 10 C pz 125 0.511275 5 C pz
202 -0.512965 8 C pz 294 -0.506477 11 C d -1
Vector 326 Occ=0.000000D+00 E= 2.082624D+00
MO Center= -3.4D-01, -5.0D-01, 1.2D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 -16.745897 17 C s 253 15.882138 10 C s
415 15.777375 16 C s 37 12.007753 2 C s
145 11.681479 6 C s 172 -11.544186 7 C s
173 -10.921986 7 C px 254 9.558401 10 C px
280 -9.494405 11 C s 443 -9.482236 17 C px
Vector 327 Occ=0.000000D+00 E= 2.093705D+00
MO Center= 7.8D-01, 2.2D-01, -3.0D-05, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 22.558625 6 C s 172 -18.369284 7 C s
37 16.659901 2 C s 199 -16.332325 8 C s
118 -13.898873 5 C s 173 -13.848866 7 C px
174 -13.903686 7 C py 64 -13.631292 3 C s
91 12.334758 4 C s 38 11.218355 2 C px
Vector 328 Occ=0.000000D+00 E= 2.116214D+00
MO Center= 2.5D-01, -1.6D+00, 6.8D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 10.316163 8 C s 254 7.066992 10 C px
174 6.867240 7 C py 118 6.098279 5 C s
200 5.905857 8 C px 281 5.217262 11 C px
173 -5.126320 7 C px 37 -4.785653 2 C s
91 -4.620309 4 C s 416 -4.570330 16 C px
Vector 329 Occ=0.000000D+00 E= 2.120483D+00
MO Center= 8.3D-01, 2.5D+00, 9.1D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 -14.171320 7 C s 91 13.157630 4 C s
145 13.041362 6 C s 64 -10.399610 3 C s
118 -10.199435 5 C s 95 10.143118 4 C s
37 7.618469 2 C s 119 6.167011 5 C px
38 5.676740 2 C px 199 5.313358 8 C s
Vector 330 Occ=0.000000D+00 E= 2.125424D+00
MO Center= -3.9D-01, 1.7D-01, -3.2D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.040199 2 C d 1 348 -0.818176 13 C d -1
456 0.793305 17 C d -1 26 0.762924 1 O d 1
13 -0.654123 1 O pz 267 0.622920 10 C d -1
431 0.580017 16 C d 1 296 -0.561759 11 C d 1
294 -0.550832 11 C d -1 78 -0.516553 3 C d -1
Vector 331 Occ=0.000000D+00 E= 2.140846D+00
MO Center= -1.1D+00, -1.8D+00, 1.3D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
458 1.272322 17 C d 1 485 1.021744 18 O d 1
287 0.898941 11 C pz 472 -0.857325 18 O pz
260 -0.824006 10 C pz 429 0.649173 16 C d -1
341 -0.512475 13 C pz 321 -0.466070 12 O d -1
395 0.453066 15 C pz 161 -0.438307 6 C d 1
Vector 332 Occ=0.000000D+00 E= 2.175239D+00
MO Center= -1.0D+00, -4.7D-01, 3.2D-04, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 -20.600728 8 C s 172 19.452564 7 C s
200 -17.632347 8 C px 255 15.514987 10 C py
174 -13.351183 7 C py 253 12.293744 10 C s
145 -9.863921 6 C s 146 9.140900 6 C px
442 7.928689 17 C s 173 7.235213 7 C px
Vector 333 Occ=0.000000D+00 E= 2.177291D+00
MO Center= 4.4D-01, 1.2D+00, -2.1D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 7.174496 11 C px 64 6.965938 3 C s
68 -6.635018 3 C s 254 6.391393 10 C px
419 5.982283 16 C s 334 -5.731335 13 C s
177 -5.420267 7 C px 388 5.374979 15 C s
146 -5.248130 6 C px 122 5.145628 5 C s
Vector 334 Occ=0.000000D+00 E= 2.249487D+00
MO Center= 1.1D+00, -7.9D-01, -1.4D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 0.909836 13 C d 1 161 -0.817485 6 C d 1
269 0.790072 10 C d 1 188 -0.784569 7 C d 1
296 0.745400 11 C d 1 364 0.723215 14 O pz
377 0.724324 14 O d 1 213 0.694292 8 C d -1
159 -0.648430 6 C d -1 321 -0.631575 12 O d -1
Vector 335 Occ=0.000000D+00 E= 2.250097D+00
MO Center= 1.0D+00, -1.3D+00, 8.5D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 35.497300 11 C s 253 -31.912470 10 C s
388 21.253311 15 C s 415 -19.380686 16 C s
254 -19.248550 10 C px 281 -15.888542 11 C px
334 -15.879837 13 C s 335 13.868553 13 C px
442 12.290677 17 C s 443 11.078105 17 C px
Vector 336 Occ=0.000000D+00 E= 2.266726D+00
MO Center= -3.3D-03, -2.8D-01, 2.5D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 13.247606 11 C s 388 10.217333 15 C s
253 -9.865444 10 C s 334 -9.887470 13 C s
205 8.231472 8 C py 335 7.275531 13 C px
172 -6.859982 7 C s 254 -6.693296 10 C px
257 6.493249 10 C s 176 -6.366229 7 C s
Vector 337 Occ=0.000000D+00 E= 2.339402D+00
MO Center= -1.4D+00, -1.8D-02, -1.0D-04, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 1.676101 8 C d 1 229 -1.212988 9 O pz
186 -1.069228 7 C d -1 242 1.073359 9 O d 1
267 1.004225 10 C d -1 456 0.800992 17 C d -1
53 -0.682094 2 C d 1 296 -0.624681 11 C d 1
269 -0.560880 10 C d 1 51 -0.554502 2 C d -1
Vector 338 Occ=0.000000D+00 E= 2.350182D+00
MO Center= 4.6D-01, -1.1D+00, 2.1D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 12.120424 10 C s 281 9.085295 11 C px
388 -8.339228 15 C s 280 -7.667307 11 C s
254 6.153529 10 C px 335 -6.074417 13 C px
469 -4.943428 18 O s 282 4.560482 11 C py
205 -4.210291 8 C py 307 -4.056374 12 O s
Vector 339 Occ=0.000000D+00 E= 2.405717D+00
MO Center= 1.4D+00, -1.1D+00, -4.9D-04, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 1.366138 13 C d 1 294 1.086990 11 C d -1
364 0.933883 14 O pz 377 0.871605 14 O d 1
321 0.855901 12 O d -1 269 -0.810875 10 C d 1
260 -0.798244 10 C pz 152 -0.792855 6 C pz
296 -0.782695 11 C d 1 161 0.746051 6 C d 1
Vector 340 Occ=0.000000D+00 E= 2.422410D+00
MO Center= -1.4D+00, 2.0D+00, -3.6D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.990516 1 O s 488 -6.582130 19 H s
205 -5.033882 8 C py 176 4.937347 7 C s
257 -4.785866 10 C s 12 4.138837 1 O py
54 -4.151289 2 C d 2 199 -4.088305 8 C s
498 -4.052172 20 H s 151 -3.869545 6 C py
Vector 341 Occ=0.000000D+00 E= 2.443694D+00
MO Center= -4.3D-01, -5.1D-01, 1.2D-04, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.213850 12 O s 280 -5.828069 11 C s
205 -5.402580 8 C py 257 -5.186981 10 C s
469 -4.902978 18 O s 176 4.517674 7 C s
446 -4.353575 17 C s 548 4.290689 25 H s
311 3.643369 12 O s 286 -3.455652 11 C py
Vector 342 Occ=0.000000D+00 E= 2.487693D+00
MO Center= -1.7D+00, 1.2D+00, -2.1D-04, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 -5.584555 8 C s 469 5.477949 18 O s
172 5.395151 7 C s 253 5.239952 10 C s
280 -5.005484 11 C s 14 4.217179 1 O s
37 -3.964322 2 C s 442 -3.804407 17 C s
38 3.742068 2 C px 145 -3.633543 6 C s
Vector 343 Occ=0.000000D+00 E= 2.530729D+00
MO Center= -1.6D+00, -1.7D+00, 5.2D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 6.435096 6 C s 338 -6.011534 13 C s
419 5.862366 16 C s 258 5.449786 10 C px
176 5.178528 7 C s 172 -4.862828 7 C s
442 4.705938 17 C s 473 -4.386236 18 O s
257 -4.283375 10 C s 443 -4.294092 17 C px
Vector 344 Occ=0.000000D+00 E= 2.561588D+00
MO Center= -4.7D-01, -6.4D-01, -6.1D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
469 7.641959 18 O s 145 -6.751827 6 C s
37 6.477868 2 C s 205 5.802941 8 C py
307 5.528366 12 O s 10 -4.971290 1 O s
254 -4.602536 10 C px 548 -4.314986 25 H s
257 4.114272 10 C s 68 3.989289 3 C s
Vector 345 Occ=0.000000D+00 E= 2.590072D+00
MO Center= -1.4D+00, 2.0D+00, -3.4D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 11.937863 2 C s 172 -6.976250 7 C s
95 6.517789 4 C s 10 -4.622916 1 O s
145 4.208851 6 C s 118 -4.137380 5 C s
488 4.116899 19 H s 12 -3.820971 1 O py
64 -3.813823 3 C s 498 -3.734847 20 H s
Vector 346 Occ=0.000000D+00 E= 2.641025D+00
MO Center= -1.2D+00, 1.0D+00, -1.4D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 5.192028 7 C py 199 4.129456 8 C s
253 -4.055806 10 C s 280 3.782910 11 C s
38 -3.515089 2 C px 147 -3.117805 6 C py
307 -3.080077 12 O s 37 -2.988301 2 C s
257 -2.767594 10 C s 334 -2.683467 13 C s
Vector 347 Occ=0.000000D+00 E= 2.655481D+00
MO Center= -8.8D-01, -1.6D+00, 3.5D-04, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 12.188123 17 C s 307 6.078473 12 O s
95 6.038411 4 C s 37 5.700830 2 C s
255 4.807089 10 C py 392 4.621283 15 C s
174 -4.559942 7 C py 253 -4.523679 10 C s
200 -4.372779 8 C px 147 4.336809 6 C py
Vector 348 Occ=0.000000D+00 E= 2.680787D+00
MO Center= -6.4D-01, -6.0D-01, 6.6D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.835105 8 C s 226 -6.217374 9 O s
282 3.689387 11 C py 227 -3.511689 9 O px
172 -3.417749 7 C s 230 -3.234212 9 O s
266 -3.204154 10 C d -2 311 -3.088908 12 O s
200 -3.045653 8 C px 361 -3.011865 14 O s
Vector 349 Occ=0.000000D+00 E= 2.704782D+00
MO Center= -1.3D+00, -8.2D-01, 2.4D-04, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
443 5.662326 17 C px 255 4.902351 10 C py
226 -4.788282 9 O s 469 4.796252 18 O s
216 3.588162 8 C d 2 473 3.581982 18 O s
254 -3.464250 10 C px 38 3.437943 2 C px
200 -3.199496 8 C px 10 3.160977 1 O s
Vector 350 Occ=0.000000D+00 E= 2.728548D+00
MO Center= 1.4D+00, -1.0D+00, -2.0D-04, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 13.011694 11 C s 253 -9.906544 10 C s
145 9.360108 6 C s 415 -6.472069 16 C s
388 5.889323 15 C s 334 -5.733029 13 C s
254 -5.643388 10 C px 442 5.382066 17 C s
307 -5.207664 12 O s 311 -4.650800 12 O s
Vector 351 Occ=0.000000D+00 E= 2.743444D+00
MO Center= 3.5D-01, 2.7D+00, 6.6D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.006619 7 C pz 206 -0.751764 8 C pz
287 -0.730895 11 C pz 63 0.670716 3 C pz
90 0.645296 4 C pz 117 0.622822 5 C pz
36 0.595548 2 C pz 59 -0.598119 3 C pz
86 -0.576334 4 C pz 113 -0.565646 5 C pz
Vector 352 Occ=0.000000D+00 E= 2.753726D+00
MO Center= 6.2D-01, -6.0D-01, -1.5D-04, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 9.192684 6 C s 172 -6.661224 7 C s
280 6.535125 11 C s 173 -5.419539 7 C px
442 -5.391327 17 C s 200 5.107122 8 C px
226 4.339565 9 O s 199 -4.019466 8 C s
230 3.880253 9 O s 64 -3.828028 3 C s
Vector 353 Occ=0.000000D+00 E= 2.790722D+00
MO Center= 4.0D-01, -2.3D+00, 9.9D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.005091 10 C pz 206 -0.837734 8 C pz
414 0.695930 16 C pz 410 -0.622273 16 C pz
152 -0.603345 6 C pz 279 0.599952 11 C pz
441 0.585263 17 C pz 333 0.580695 13 C pz
252 0.560538 10 C pz 387 0.544766 15 C pz
Vector 354 Occ=0.000000D+00 E= 2.817950D+00
MO Center= 2.1D+00, -5.2D-01, -3.1D-04, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 -7.184805 14 O s 334 6.875098 13 C s
335 6.054467 13 C px 365 -4.773544 14 O s
281 -4.469658 11 C px 253 -4.110867 10 C s
362 4.064128 14 O px 282 -3.891749 11 C py
199 3.601696 8 C s 118 3.261442 5 C s
Vector 355 Occ=0.000000D+00 E= 2.837358D+00
MO Center= 1.0D+00, 2.4D+00, 1.1D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.999839 4 C s 172 -3.410801 7 C s
508 -3.389957 21 H s 122 -3.140805 5 C s
177 3.125002 7 C px 258 -2.969531 10 C px
419 -2.922478 16 C s 68 2.878558 3 C s
95 -2.592347 4 C s 178 2.259427 7 C py
Vector 356 Occ=0.000000D+00 E= 2.860087D+00
MO Center= -1.4D+00, 2.9D-01, -8.4D-05, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 6.713416 8 C py 257 4.938793 10 C s
176 -4.684202 7 C s 41 -4.208157 2 C s
212 3.994459 8 C d -2 446 3.785109 17 C s
151 3.445406 6 C py 286 3.176956 11 C py
177 2.948422 7 C px 68 2.833627 3 C s
Vector 357 Occ=0.000000D+00 E= 2.881112D+00
MO Center= -7.9D-02, 4.4D-01, 4.6D-05, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.354123 7 C pz 198 0.960448 8 C pz
171 0.863032 7 C pz 260 0.800872 10 C pz
152 -0.716514 6 C pz 194 -0.690045 8 C pz
44 -0.661499 2 C pz 206 -0.659431 8 C pz
167 -0.638706 7 C pz 117 -0.593023 5 C pz
Vector 358 Occ=0.000000D+00 E= 2.893880D+00
MO Center= 1.1D+00, -1.8D+00, -1.5D-04, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 4.266162 16 C s 199 4.209932 8 C s
254 4.134434 10 C px 149 4.040142 6 C s
392 -3.874787 15 C s 172 -3.641234 7 C s
361 3.513807 14 O s 281 3.455050 11 C px
442 -3.318692 17 C s 528 -3.313755 23 H s
Vector 359 Occ=0.000000D+00 E= 2.919364D+00
MO Center= 6.2D-01, 3.1D+00, 2.5D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.334875 4 C pz 86 -0.967656 4 C pz
36 -0.838521 2 C pz 287 0.709943 11 C pz
144 -0.693701 6 C pz 260 -0.646748 10 C pz
32 0.596501 2 C pz 206 0.573763 8 C pz
179 -0.531497 7 C pz 140 0.495289 6 C pz
Vector 360 Occ=0.000000D+00 E= 2.920997D+00
MO Center= 3.8D-01, 3.2D+00, -7.1D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.348031 3 C pz 117 -1.054367 5 C pz
59 -0.983400 3 C pz 113 0.773381 5 C pz
179 -0.472661 7 C pz 152 0.394780 6 C pz
206 0.366885 8 C pz 67 -0.364797 3 C pz
71 0.364954 3 C pz 107 -0.353446 4 C d 1
Vector 361 Occ=0.000000D+00 E= 2.925722D+00
MO Center= -2.5D-01, -1.8D+00, 3.1D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 5.208768 15 C s 281 -4.128575 11 C px
253 -3.702082 10 C s 254 -3.711124 10 C px
151 3.325880 6 C py 417 -3.273286 16 C py
538 -3.256757 24 H s 307 2.949729 12 O s
172 2.734566 7 C s 145 -2.463799 6 C s
Vector 362 Occ=0.000000D+00 E= 2.939470D+00
MO Center= -1.3D+00, 2.0D+00, -6.2D-05, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.670410 2 C s 174 -4.555011 7 C py
95 4.043199 4 C s 255 -3.601219 10 C py
147 3.552325 6 C py 172 -3.514100 7 C s
39 -3.347706 2 C py 254 -2.226950 10 C px
442 -2.207452 17 C s 253 -2.044080 10 C s
Vector 363 Occ=0.000000D+00 E= 2.954831D+00
MO Center= 1.5D-02, 4.0D-02, -1.8D-04, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 5.954266 8 C px 230 4.613636 9 O s
174 3.596526 7 C py 226 3.499692 9 O s
158 3.035980 6 C d -2 255 -2.887716 10 C py
307 2.845138 12 O s 293 -2.611481 11 C d -2
95 2.557093 4 C s 185 2.460891 7 C d -2
Vector 364 Occ=0.000000D+00 E= 2.966999D+00
MO Center= -1.6D-02, -4.4D-01, 1.6D-04, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.771353 10 C pz 287 -1.649598 11 C pz
179 -1.292319 7 C pz 152 1.173696 6 C pz
414 -0.847522 16 C pz 252 0.782411 10 C pz
144 0.732347 6 C pz 341 0.724157 13 C pz
449 -0.677879 17 C pz 44 0.654425 2 C pz
Vector 365 Occ=0.000000D+00 E= 2.986297D+00
MO Center= 8.0D-01, -2.6D+00, 2.0D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 1.137188 15 C pz 179 -0.898170 7 C pz
383 -0.848470 15 C pz 152 0.806200 6 C pz
333 -0.646028 13 C pz 441 -0.623755 17 C pz
206 0.619688 8 C pz 414 0.620816 16 C pz
279 -0.603713 11 C pz 410 -0.461369 16 C pz
Vector 366 Occ=0.000000D+00 E= 3.002997D+00
MO Center= -1.2D+00, -2.0D+00, 3.3D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 5.247700 17 C s 68 4.149730 3 C s
205 4.093021 8 C py 255 3.956283 10 C py
419 -3.684497 16 C s 444 3.444912 17 C py
176 -3.344789 7 C s 257 3.359258 10 C s
37 -3.276985 2 C s 122 -3.147946 5 C s
Vector 367 Occ=0.000000D+00 E= 3.018629D+00
MO Center= 4.3D-01, 2.3D+00, 8.1D-05, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -3.585626 6 C py 518 -3.586152 22 H s
119 3.509514 5 C px 66 -2.792358 3 C py
255 -2.785743 10 C py 442 -2.772839 17 C s
68 2.477601 3 C s 498 2.450775 20 H s
145 2.415020 6 C s 419 -2.349636 16 C s
Vector 368 Occ=0.000000D+00 E= 3.029647D+00
MO Center= -1.1D-01, 2.2D-01, 1.7D-04, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.914122 2 C pz 144 -0.881960 6 C pz
287 0.765535 11 C pz 387 0.637048 15 C pz
32 -0.621736 2 C pz 152 -0.604151 6 C pz
341 -0.598489 13 C pz 140 0.585494 6 C pz
414 -0.535868 16 C pz 441 -0.496860 17 C pz
Vector 369 Occ=0.000000D+00 E= 3.057608D+00
MO Center= -1.6D-01, -1.1D+00, 1.1D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.739004 10 C pz 287 -1.387482 11 C pz
441 1.002363 17 C pz 449 -0.985594 17 C pz
333 -0.913800 13 C pz 198 0.866732 8 C pz
341 0.847080 13 C pz 437 -0.691757 17 C pz
206 -0.627802 8 C pz 422 0.626664 16 C pz
Vector 370 Occ=0.000000D+00 E= 3.088958D+00
MO Center= 4.9D-01, -8.0D-01, -3.1D-05, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.945078 11 C pz 333 -0.871170 13 C pz
252 0.656656 10 C pz 275 -0.646261 11 C pz
198 -0.636250 8 C pz 441 -0.593015 17 C pz
329 0.585870 13 C pz 179 -0.577741 7 C pz
248 -0.452461 10 C pz 260 0.453047 10 C pz
Vector 371 Occ=0.000000D+00 E= 3.157853D+00
MO Center= 3.1D-01, 9.5D-01, -1.6D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.549467 2 C s 145 -2.495579 6 C s
95 -2.426769 4 C s 280 -2.412209 11 C s
442 2.401846 17 C s 149 2.120252 6 C s
388 2.015050 15 C s 417 -1.906477 16 C py
255 1.670817 10 C py 282 -1.663898 11 C py
Vector 372 Occ=0.000000D+00 E= 3.163582D+00
MO Center= 7.7D-02, 3.4D-01, 1.5D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.992342 8 C pz 179 0.655831 7 C pz
194 -0.654677 8 C pz 202 -0.655265 8 C pz
279 0.655053 11 C pz 314 0.656266 12 O pz
441 -0.608689 17 C pz 171 -0.588588 7 C pz
148 -0.538766 6 C pz 287 -0.540403 11 C pz
Vector 373 Occ=0.000000D+00 E= 3.178694D+00
MO Center= 3.5D-01, -9.4D-01, 8.2D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 3.221277 16 C s 118 -3.090934 5 C s
91 2.950008 4 C s 338 2.888036 13 C s
176 -2.674683 7 C s 419 -2.545766 16 C s
172 2.518153 7 C s 280 -2.369062 11 C s
64 -2.296452 3 C s 257 2.203879 10 C s
Vector 374 Occ=0.000000D+00 E= 3.196937D+00
MO Center= 1.9D-01, 1.2D+00, 6.0D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.773438 4 C s 415 0.751333 16 C s
388 -0.702720 15 C s 417 0.659305 16 C py
252 0.620631 10 C pz 177 0.595597 7 C px
64 -0.587131 3 C s 392 0.562683 15 C s
333 -0.557561 13 C pz 390 -0.549279 15 C py
Vector 375 Occ=0.000000D+00 E= 3.197225D+00
MO Center= 2.2D-01, -2.7D-01, -6.0D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.151740 4 C s 415 3.116659 16 C s
388 -2.907872 15 C s 417 2.721952 16 C py
177 2.460929 7 C px 64 -2.438213 3 C s
392 2.311615 15 C s 390 -2.271306 15 C py
475 -2.251448 18 O py 420 -2.004405 16 C px
Vector 376 Occ=0.000000D+00 E= 3.208501D+00
MO Center= 3.8D-01, 8.4D-01, 2.2D-06, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.557046 7 C pz 44 -0.501660 2 C pz
198 -0.416818 8 C pz 144 0.392676 6 C pz
154 -0.332953 6 C d -1 129 -0.321595 5 C d 1
152 -0.319480 6 C pz 333 0.295580 13 C pz
202 0.292545 8 C pz 48 0.281088 2 C d 1
Vector 377 Occ=0.000000D+00 E= 3.245787D+00
MO Center= 3.4D-01, 2.5D+00, -9.3D-05, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 -0.958649 7 C pz 144 0.935488 6 C pz
90 0.909131 4 C pz 63 -0.832123 3 C pz
117 -0.801183 5 C pz 179 -0.706592 7 C pz
36 0.702810 2 C pz 152 0.694216 6 C pz
44 0.619574 2 C pz 125 -0.607227 5 C pz
Vector 378 Occ=0.000000D+00 E= 3.260965D+00
MO Center= -1.8D-01, 4.9D-01, -1.8D-05, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 5.164675 11 C s 145 4.892416 6 C s
307 -3.998628 12 O s 118 -3.090912 5 C s
254 -2.454580 10 C px 419 -2.421770 16 C s
338 2.348689 13 C s 91 1.932762 4 C s
158 -1.874995 6 C d -2 311 -1.870589 12 O s
Vector 379 Occ=0.000000D+00 E= 3.263309D+00
MO Center= 4.4D-01, 5.6D-01, 2.0D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 7.778190 4 C s 149 -4.233210 6 C s
392 4.200240 15 C s 199 4.042296 8 C s
91 3.901277 4 C s 64 -3.689285 3 C s
119 3.690818 5 C px 43 -3.297835 2 C py
93 -3.238696 4 C py 118 -3.164157 5 C s
Vector 380 Occ=0.000000D+00 E= 3.275700D+00
MO Center= 4.6D-01, -2.1D+00, 5.8D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -0.979135 11 C pz 252 0.922485 10 C pz
387 -0.895674 15 C pz 414 0.859595 16 C pz
283 0.680631 11 C pz 441 -0.625791 17 C pz
256 -0.619641 10 C pz 275 0.608128 11 C pz
383 0.576282 15 C pz 248 -0.568475 10 C pz
Vector 381 Occ=0.000000D+00 E= 3.290190D+00
MO Center= 1.9D-01, -5.0D-01, 4.1D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.481991 7 C pz 179 0.473338 7 C pz
252 -0.430669 10 C pz 441 0.402438 17 C pz
144 0.394647 6 C pz 426 -0.374992 16 C d 1
451 0.363457 17 C d -1 296 0.333546 11 C d 1
399 0.321213 15 C d 1 167 -0.307673 7 C pz
Vector 382 Occ=0.000000D+00 E= 3.319252D+00
MO Center= 3.5D-01, -2.1D+00, 1.4D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 0.588091 10 C pz 424 -0.466873 16 C d -1
279 0.446867 11 C pz 453 0.428360 17 C d 1
449 -0.417356 17 C pz 252 0.351199 10 C pz
397 -0.352105 15 C d -1 399 -0.328042 15 C d 1
333 0.325185 13 C pz 404 0.292806 15 C d 1
Vector 383 Occ=0.000000D+00 E= 3.339921D+00
MO Center= 4.8D-01, 2.7D+00, 1.0D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.148894 4 C s 151 -2.064933 6 C py
68 1.719236 3 C s 280 1.725922 11 C s
172 -1.701440 7 C s 253 -1.705984 10 C s
392 1.644425 15 C s 199 1.580756 8 C s
91 1.525590 4 C s 281 -1.528514 11 C px
Vector 384 Occ=0.000000D+00 E= 3.362794D+00
MO Center= 1.8D-01, 3.2D-01, 6.2D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 5.249519 4 C s 145 4.504059 6 C s
172 -4.192183 7 C s 95 3.267572 4 C s
173 -2.626012 7 C px 338 2.343379 13 C s
420 -2.338700 16 C px 38 2.263846 2 C px
146 -2.220829 6 C px 119 2.188969 5 C px
Vector 385 Occ=0.000000D+00 E= 3.394341D+00
MO Center= 1.9D-01, 7.1D-01, 1.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 4.712274 4 C s 91 -3.923094 4 C s
254 -3.268617 10 C px 419 2.601027 16 C s
280 2.463580 11 C s 199 -2.439414 8 C s
201 2.101337 8 C py 258 2.103364 10 C px
149 -2.034772 6 C s 172 1.903032 7 C s
Vector 386 Occ=0.000000D+00 E= 3.396508D+00
MO Center= 6.5D-01, 8.6D-01, 1.2D-04, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 4.423324 7 C s 146 3.319956 6 C px
173 3.335391 7 C px 199 3.021181 8 C s
118 -2.867400 5 C s 145 -2.830173 6 C s
95 2.458182 4 C s 254 2.388662 10 C px
64 2.291316 3 C s 38 -2.131107 2 C px
Vector 387 Occ=0.000000D+00 E= 3.402575D+00
MO Center= 5.0D-01, 2.3D+00, -8.1D-05, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.486603 5 C d 1 134 -0.461145 5 C d 1
78 -0.430977 3 C d -1 48 0.386363 2 C d 1
73 0.372025 3 C d -1 100 -0.360399 4 C d -1
105 0.337976 4 C d -1 102 -0.322425 4 C d 1
107 0.315688 4 C d 1 154 0.270626 6 C d -1
Vector 388 Occ=0.000000D+00 E= 3.422615D+00
MO Center= 1.8D-01, 4.3D-01, -5.5D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 3.986119 7 C px 201 3.781269 8 C py
254 -3.403547 10 C px 281 -2.862781 11 C px
309 -2.777938 12 O py 185 -2.645456 7 C d -2
442 -2.406778 17 C s 37 2.392756 2 C s
54 2.357964 2 C d 2 158 -2.350907 6 C d -2
Vector 389 Occ=0.000000D+00 E= 3.432136D+00
MO Center= 3.0D-01, 1.8D+00, -1.6D-05, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.444094 3 C d 1 154 0.415301 6 C d -1
175 -0.405537 7 C pz 40 0.388146 2 C pz
80 -0.370302 3 C d 1 48 -0.358842 2 C d 1
105 -0.358426 4 C d -1 127 -0.354747 5 C d -1
53 0.337848 2 C d 1 132 0.328311 5 C d -1
Vector 390 Occ=0.000000D+00 E= 3.444129D+00
MO Center= 4.9D-01, 1.8D-01, 9.2D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 4.027201 4 C s 151 -3.849208 6 C py
172 3.819305 7 C s 257 -3.585935 10 C s
91 -3.287141 4 C s 176 2.904249 7 C s
286 -2.484275 11 C py 178 -2.428349 7 C py
448 2.370028 17 C py 64 -2.342624 3 C s
Vector 391 Occ=0.000000D+00 E= 3.453669D+00
MO Center= -2.5D-01, 6.4D-01, 1.4D-04, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.529826 8 C d -1 46 0.398514 2 C d -1
156 -0.383225 6 C d 1 51 -0.376017 2 C d -1
73 -0.352515 3 C d -1 175 -0.326530 7 C pz
161 0.298128 6 C d 1 424 -0.289807 16 C d -1
181 -0.279304 7 C d -1 213 -0.263956 8 C d -1
Vector 392 Occ=0.000000D+00 E= 3.470033D+00
MO Center= 4.1D-01, -3.1D-02, 5.4D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.094463 8 C s 172 -4.448969 7 C s
334 -3.674881 13 C s 254 3.343935 10 C px
174 3.227691 7 C py 145 2.391341 6 C s
415 2.278089 16 C s 280 -2.199859 11 C s
37 -2.167743 2 C s 205 1.981128 8 C py
Vector 393 Occ=0.000000D+00 E= 3.477420D+00
MO Center= -1.5D-01, 8.6D-01, 8.6D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.621073 8 C d 1 148 -0.560731 6 C pz
260 0.360640 10 C pz 127 0.343120 5 C d -1
159 0.320763 6 C d -1 129 -0.313697 5 C d 1
287 -0.294781 11 C pz 154 -0.288134 6 C d -1
48 -0.283487 2 C d 1 67 -0.280343 3 C pz
Vector 394 Occ=0.000000D+00 E= 3.477667D+00
MO Center= 3.8D-01, -5.8D-01, -8.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 3.788009 8 C s 176 3.594023 7 C s
253 -3.356976 10 C s 172 -3.238879 7 C s
257 -3.254057 10 C s 388 3.251110 15 C s
205 -3.140502 8 C py 258 2.994291 10 C px
419 2.946886 16 C s 68 -2.776422 3 C s
Vector 395 Occ=0.000000D+00 E= 3.495270D+00
MO Center= 4.2D-01, 1.2D+00, 5.8D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 4.846356 5 C s 173 -3.597499 7 C px
146 -3.458860 6 C px 199 -3.336163 8 C s
253 3.235016 10 C s 280 -3.078914 11 C s
37 -2.934392 2 C s 95 -2.867809 4 C s
254 2.749877 10 C px 281 2.440470 11 C px
Vector 396 Occ=0.000000D+00 E= 3.497726D+00
MO Center= 6.1D-01, 8.6D-01, 1.0D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 5.952926 10 C s 281 3.985327 11 C px
199 -3.679840 8 C s 280 -3.694456 11 C s
334 -3.482405 13 C s 95 -3.225193 4 C s
254 3.232906 10 C px 255 3.120340 10 C py
200 -3.017255 8 C px 442 2.862841 17 C s
Vector 397 Occ=0.000000D+00 E= 3.505404D+00
MO Center= -5.9D-02, -2.0D-01, 1.1D-04, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.445777 10 C d -1 399 0.376305 15 C d 1
48 -0.370731 2 C d 1 53 0.367289 2 C d 1
431 0.361654 16 C d 1 46 -0.342380 2 C d -1
426 -0.336276 16 C d 1 102 -0.329627 4 C d 1
445 -0.326952 17 C pz 289 0.316671 11 C d -1
Vector 398 Occ=0.000000D+00 E= 3.509608D+00
MO Center= 5.4D-01, 9.6D-01, -7.7D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 3.761966 15 C s 37 3.540957 2 C s
173 3.555597 7 C px 415 -3.378967 16 C s
280 3.331814 11 C s 95 3.296598 4 C s
43 -2.953366 2 C py 149 -2.817638 6 C s
254 -2.820235 10 C px 178 2.635909 7 C py
Vector 399 Occ=0.000000D+00 E= 3.522345D+00
MO Center= 7.3D-01, -2.5D+00, 1.1D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.545475 13 C d 1 453 0.536347 17 C d 1
397 0.520981 15 C d -1 402 -0.483653 15 C d -1
343 -0.411183 13 C d -1 429 0.368658 16 C d -1
458 -0.366068 17 C d 1 287 -0.322161 11 C pz
424 -0.323702 16 C d -1 337 0.317125 13 C pz
Vector 400 Occ=0.000000D+00 E= 3.531793D+00
MO Center= -2.3D-01, 3.2D-01, -1.2D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.834978 2 C s 64 -3.263365 3 C s
415 3.251951 16 C s 10 -3.211614 1 O s
442 -2.962734 17 C s 97 -2.610203 4 C py
151 -2.417612 6 C py 68 2.308902 3 C s
173 -2.111583 7 C px 39 2.054806 2 C py
Vector 401 Occ=0.000000D+00 E= 3.543103D+00
MO Center= 5.0D-01, -2.1D+00, 3.1D-05, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.408566 3 C s 394 3.368480 15 C py
122 -3.228618 5 C s 172 3.233937 7 C s
421 -2.832756 16 C py 334 -2.794026 13 C s
417 -2.599360 16 C py 340 2.362879 13 C py
96 2.288997 4 C px 390 2.102611 15 C py
Vector 402 Occ=0.000000D+00 E= 3.553120D+00
MO Center= 2.6D-01, 1.3D-01, -1.0D-05, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.543672 6 C d 1 264 -0.441506 10 C d 1
291 0.435354 11 C d 1 188 0.430576 7 C d 1
161 -0.425857 6 C d 1 183 -0.414158 7 C d 1
202 -0.412098 8 C pz 175 0.401016 7 C pz
296 -0.369202 11 C d 1 269 0.365269 10 C d 1
Vector 403 Occ=0.000000D+00 E= 3.561719D+00
MO Center= 1.8D-01, -4.6D-02, 8.5D-06, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 4.328169 8 C s 145 -3.636255 6 C s
173 3.569580 7 C px 200 -3.095390 8 C px
230 -2.540793 9 O s 469 2.481435 18 O s
226 -2.279228 9 O s 37 1.979943 2 C s
64 -1.980892 3 C s 172 1.791651 7 C s
Vector 404 Occ=0.000000D+00 E= 3.575871D+00
MO Center= 3.0D-01, 1.9D-01, -6.4D-05, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 5.460344 6 C s 280 4.898688 11 C s
307 -3.369678 12 O s 95 3.263579 4 C s
172 -3.265488 7 C s 118 -3.139936 5 C s
254 -3.082361 10 C px 281 -2.888630 11 C px
388 -2.842267 15 C s 119 2.811123 5 C px
Vector 405 Occ=0.000000D+00 E= 3.578096D+00
MO Center= 8.2D-01, -9.5D-01, 5.1D-05, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 0.558593 11 C d -1 345 -0.426386 13 C d 1
343 -0.422047 13 C d -1 348 0.405663 13 C d -1
294 -0.398084 11 C d -1 283 -0.394276 11 C pz
414 0.297515 16 C pz 418 -0.295860 16 C pz
148 0.290971 6 C pz 397 0.276777 15 C d -1
Vector 406 Occ=0.000000D+00 E= 3.594025D+00
MO Center= 5.6D-01, -1.7D+00, 1.3D-04, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 6.319864 4 C s 442 4.590137 17 C s
149 -4.351318 6 C s 286 4.323544 11 C py
145 3.294645 6 C s 253 -3.225846 10 C s
172 -2.836179 7 C s 388 -2.815153 15 C s
280 2.508476 11 C s 41 -2.295514 2 C s
Vector 407 Occ=0.000000D+00 E= 3.605003D+00
MO Center= -1.6D-01, 5.8D-01, -2.0D-05, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.036011 7 C pz 179 -0.935841 7 C pz
213 -0.738748 8 C d -1 208 0.695793 8 C d -1
260 0.698352 10 C pz 152 0.605873 6 C pz
256 -0.534339 10 C pz 148 -0.501539 6 C pz
287 -0.482461 11 C pz 44 0.468962 2 C pz
Vector 408 Occ=0.000000D+00 E= 3.625145D+00
MO Center= -5.0D-01, -4.7D-01, 1.1D-04, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 1.095065 10 C pz 260 -0.637233 10 C pz
451 0.620796 17 C d -1 456 -0.556950 17 C d -1
202 -0.534579 8 C pz 210 -0.486406 8 C d 1
215 0.437877 8 C d 1 283 -0.438575 11 C pz
53 0.405401 2 C d 1 175 0.402252 7 C pz
Vector 409 Occ=0.000000D+00 E= 3.638052D+00
MO Center= 5.7D-01, 2.1D-01, 9.9D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 8.237376 5 C s 145 -3.999535 6 C s
64 -3.486650 3 C s 68 3.462372 3 C s
199 3.328324 8 C s 119 -3.270748 5 C px
122 -3.194677 5 C s 176 -3.083264 7 C s
257 3.062091 10 C s 254 3.011350 10 C px
Vector 410 Occ=0.000000D+00 E= 3.646182D+00
MO Center= 4.5D-01, 7.2D-01, 7.6D-05, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 3.054509 8 C py 145 -2.709377 6 C s
91 2.682390 4 C s 257 2.672531 10 C s
176 -2.606117 7 C s 95 -2.479080 4 C s
253 2.458418 10 C s 118 -2.289572 5 C s
172 2.277541 7 C s 281 2.029966 11 C px
Vector 411 Occ=0.000000D+00 E= 3.649836D+00
MO Center= 4.2D-01, 1.3D+00, 9.2D-05, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 4.762927 6 C s 174 -4.659790 7 C py
147 4.106042 6 C py 415 -3.900683 16 C s
172 -3.516468 7 C s 173 -3.147382 7 C px
37 2.975714 2 C s 205 2.772527 8 C py
91 -2.696763 4 C s 178 -2.413542 7 C py
Vector 412 Occ=0.000000D+00 E= 3.662145D+00
MO Center= 7.3D-01, 9.2D-01, -3.5D-05, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.563342 6 C d -1 67 0.535663 3 C pz
283 0.517354 11 C pz 154 -0.496539 6 C d -1
121 -0.434943 5 C pz 343 0.426863 13 C d -1
348 -0.413939 13 C d -1 80 -0.406167 3 C d 1
53 0.397751 2 C d 1 107 -0.399334 4 C d 1
Vector 413 Occ=0.000000D+00 E= 3.672654D+00
MO Center= 5.2D-01, 9.5D-01, 1.8D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 7.493415 4 C s 64 -6.149279 3 C s
118 -5.881128 5 C s 95 -5.409684 4 C s
280 3.959114 11 C s 254 -3.934315 10 C px
172 3.386209 7 C s 173 3.069199 7 C px
281 -2.557915 11 C px 37 2.528012 2 C s
Vector 414 Occ=0.000000D+00 E= 3.674434D+00
MO Center= 4.7D-01, 2.5D+00, 6.4D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.650277 4 C pz 127 0.610844 5 C d -1
132 -0.593884 5 C d -1 51 -0.498199 2 C d -1
46 0.438007 2 C d -1 105 -0.409212 4 C d -1
121 -0.403801 5 C pz 80 0.393406 3 C d 1
100 0.387915 4 C d -1 53 0.380387 2 C d 1
Vector 415 Occ=0.000000D+00 E= 3.697404D+00
MO Center= 5.6D-01, -1.5D+00, 6.4D-05, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.660664 13 C d -1 343 -0.599247 13 C d -1
391 0.482447 15 C pz 458 0.431127 17 C d 1
453 -0.420790 17 C d 1 402 0.408757 15 C d -1
215 0.373998 8 C d 1 456 0.354396 17 C d -1
397 -0.349169 15 C d -1 350 -0.334698 13 C d 1
Vector 416 Occ=0.000000D+00 E= 3.698136D+00
MO Center= 2.0D-01, -4.1D-01, 2.0D-05, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 6.377109 11 C s 199 -5.759362 8 C s
415 5.277580 16 C s 145 5.134352 6 C s
118 -4.315617 5 C s 174 -3.820976 7 C py
254 -3.404614 10 C px 173 -3.210446 7 C px
282 -3.173572 11 C py 334 -3.185974 13 C s
Vector 417 Occ=0.000000D+00 E= 3.721498D+00
MO Center= 2.7D-01, 7.7D-01, 1.0D-05, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.727092 7 C pz 148 -0.691612 6 C pz
94 -0.684997 4 C pz 67 0.659971 3 C pz
121 0.565331 5 C pz 134 0.545334 5 C d 1
107 -0.538592 4 C d 1 202 -0.512860 8 C pz
186 -0.509388 7 C d -1 287 -0.489552 11 C pz
Vector 418 Occ=0.000000D+00 E= 3.730809D+00
MO Center= 2.0D-01, 1.2D+00, 6.7D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.624664 3 C d -1 40 0.582176 2 C pz
105 -0.577196 4 C d -1 188 -0.498304 7 C d 1
179 -0.471326 7 C pz 73 -0.457140 3 C d -1
152 0.448861 6 C pz 100 0.436771 4 C d -1
67 -0.433836 3 C pz 183 0.425045 7 C d 1
Vector 419 Occ=0.000000D+00 E= 3.740789D+00
MO Center= 5.2D-02, 9.0D-01, 4.5D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.608529 2 C s 174 -6.793554 7 C py
64 -5.019715 3 C s 280 4.260576 11 C s
442 -4.065298 17 C s 38 3.859158 2 C px
254 -3.848074 10 C px 95 3.246447 4 C s
199 -2.960903 8 C s 147 2.718103 6 C py
Vector 420 Occ=0.000000D+00 E= 3.743646D+00
MO Center= 1.8D-01, -2.1D-01, 2.1D-05, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 5.719527 6 C s 442 5.458016 17 C s
91 4.575001 4 C s 118 -4.484276 5 C s
255 4.405477 10 C py 415 -3.424723 16 C s
286 3.191743 11 C py 64 -3.156643 3 C s
257 3.162132 10 C s 199 -2.997171 8 C s
Vector 421 Occ=0.000000D+00 E= 3.747921D+00
MO Center= 1.8D-01, -1.2D+00, 7.3D-05, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 4.972053 7 C py 253 -4.714373 10 C s
442 4.551853 17 C s 37 -4.471517 2 C s
388 -4.165320 15 C s 255 3.672652 10 C py
443 3.514661 17 C px 64 3.424636 3 C s
257 -2.957595 10 C s 176 2.861782 7 C s
Vector 422 Occ=0.000000D+00 E= 3.752227D+00
MO Center= 1.9D-01, -8.9D-02, 1.7D-05, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 -0.575847 11 C d -1 289 0.526639 11 C d -1
186 -0.440914 7 C d -1 154 0.416268 6 C d -1
350 -0.414095 13 C d 1 458 0.415071 17 C d 1
445 -0.397469 17 C pz 181 0.391178 7 C d -1
159 -0.355039 6 C d -1 51 -0.342500 2 C d -1
Vector 423 Occ=0.000000D+00 E= 3.763562D+00
MO Center= 2.2D-01, -1.5D+00, 2.5D-05, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 -0.802868 15 C pz 267 0.738160 10 C d -1
418 0.715302 16 C pz 215 0.626709 8 C d 1
256 0.611412 10 C pz 350 0.588027 13 C d 1
262 -0.555755 10 C d -1 404 -0.534579 15 C d 1
202 -0.517575 8 C pz 337 0.504524 13 C pz
Vector 424 Occ=0.000000D+00 E= 3.769999D+00
MO Center= 4.0D-01, -3.0D-01, 5.7D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 6.385501 7 C s 199 -6.265877 8 C s
255 5.635784 10 C py 200 -5.097875 8 C px
334 -4.350337 13 C s 174 -3.797846 7 C py
282 -3.235281 11 C py 307 3.212945 12 O s
442 2.961742 17 C s 286 -2.622888 11 C py
Vector 425 Occ=0.000000D+00 E= 3.786514D+00
MO Center= 2.4D-01, -1.8D+00, 5.6D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.560559 11 C pz 429 -0.559129 16 C d -1
402 0.541105 15 C d -1 269 -0.508517 10 C d 1
260 -0.502597 10 C pz 445 0.495865 17 C pz
426 0.456857 16 C d 1 296 -0.446764 11 C d 1
431 -0.447195 16 C d 1 264 0.415486 10 C d 1
Vector 426 Occ=0.000000D+00 E= 3.787345D+00
MO Center= 3.1D-01, 1.7D+00, 6.9D-05, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 6.044015 6 C s 118 -4.737209 5 C s
199 4.449585 8 C s 176 -3.707410 7 C s
257 3.669212 10 C s 151 3.172019 6 C py
174 3.076627 7 C py 286 3.079801 11 C py
307 -3.035061 12 O s 334 2.860821 13 C s
Vector 427 Occ=0.000000D+00 E= 3.798743D+00
MO Center= 2.2D-01, -2.7D-01, 8.6D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.803710 2 C s 173 3.666237 7 C px
388 -3.385642 15 C s 253 3.273808 10 C s
145 -2.973586 6 C s 199 2.980412 8 C s
255 -2.870681 10 C py 151 2.752308 6 C py
280 2.657911 11 C s 281 2.500245 11 C px
Vector 428 Occ=0.000000D+00 E= 3.840299D+00
MO Center= 3.4D-01, -2.5D-01, -1.2D-04, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 7.547622 10 C s 415 -5.890983 16 C s
255 5.860018 10 C py 281 5.592199 11 C px
282 -5.335731 11 C py 442 5.071613 17 C s
118 4.831253 5 C s 199 -4.217380 8 C s
334 -4.078197 13 C s 336 -3.108707 13 C py
Vector 429 Occ=0.000000D+00 E= 3.844301D+00
MO Center= -8.5D-02, 1.3D+00, 6.9D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.378717 7 C d -1 159 -1.026010 6 C d -1
53 0.935711 2 C d 1 134 0.783265 5 C d 1
148 -0.755633 6 C pz 40 -0.710597 2 C pz
67 0.712256 3 C pz 121 0.688995 5 C pz
181 -0.691832 7 C d -1 267 -0.663330 10 C d -1
Vector 430 Occ=0.000000D+00 E= 3.857841D+00
MO Center= 6.3D-02, 2.6D-01, 4.7D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 5.689680 17 C s 280 -5.128202 11 C s
255 4.525531 10 C py 415 -3.038927 16 C s
151 2.814300 6 C py 443 2.488240 17 C px
38 2.427415 2 C px 37 2.379351 2 C s
388 2.162871 15 C s 199 -1.966467 8 C s
Vector 431 Occ=0.000000D+00 E= 3.861666D+00
MO Center= -1.0D+00, 2.5D+00, -6.0D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.864417 6 C d 1 493 -0.838861 19 H pz
188 0.809651 7 C d 1 287 0.758997 11 C pz
260 -0.650693 10 C pz 152 -0.624845 6 C pz
132 -0.584561 5 C d -1 496 0.488962 19 H pz
183 -0.463710 7 C d 1 179 0.458952 7 C pz
Vector 432 Occ=0.000000D+00 E= 3.864747D+00
MO Center= 3.9D-01, -8.3D-01, 2.9D-04, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 6.797390 6 C s 388 6.133015 15 C s
334 -4.024878 13 C s 64 3.880067 3 C s
173 -3.364735 7 C px 68 -3.335566 3 C s
172 -3.325560 7 C s 37 -3.038777 2 C s
416 -2.881561 16 C px 95 2.701172 4 C s
Vector 433 Occ=0.000000D+00 E= 3.894009D+00
MO Center= 6.7D-01, -1.3D-01, 7.9D-05, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 5.150023 10 C s 176 -5.073787 7 C s
68 4.717054 3 C s 122 -4.302454 5 C s
419 -3.589047 16 C s 392 3.419022 15 C s
205 3.287883 8 C py 338 3.041873 13 C s
285 -2.890423 11 C px 336 2.894740 13 C py
Vector 434 Occ=0.000000D+00 E= 3.897545D+00
MO Center= -3.8D-01, -1.6D+00, 2.3D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 1.127352 10 C d 1 283 0.844280 11 C pz
296 0.813962 11 C d 1 458 -0.808140 17 C d 1
267 0.791419 10 C d -1 256 -0.759181 10 C pz
152 0.669613 6 C pz 350 -0.667110 13 C d 1
294 -0.656554 11 C d -1 264 -0.638285 10 C d 1
Vector 435 Occ=0.000000D+00 E= 3.905512D+00
MO Center= -4.9D-01, -2.0D+00, 4.6D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.902006 10 C d -1 404 0.754893 15 C d 1
294 -0.714805 11 C d -1 553 0.669620 25 H pz
431 0.657228 16 C d 1 418 -0.610768 16 C pz
350 -0.560362 13 C d 1 391 0.556160 15 C pz
458 -0.526139 17 C d 1 348 -0.469790 13 C d -1
Vector 436 Occ=0.000000D+00 E= 3.927484D+00
MO Center= 3.0D-01, -1.1D+00, 1.2D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 6.978702 13 C s 174 -5.319231 7 C py
280 -4.872329 11 C s 147 4.443807 6 C py
255 -4.348021 10 C py 307 3.595040 12 O s
388 -3.479705 15 C s 201 -2.978740 8 C py
281 -2.841826 11 C px 118 -2.730288 5 C s
Vector 437 Occ=0.000000D+00 E= 3.947305D+00
MO Center= -1.3D+00, 1.9D+00, 5.7D-05, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.999539 2 C d -1 188 0.996681 7 C d 1
161 0.802397 6 C d 1 493 0.769502 19 H pz
186 0.608341 7 C d -1 132 -0.585121 5 C d -1
80 -0.505987 3 C d 1 215 -0.466846 8 C d 1
496 -0.466500 19 H pz 183 -0.456685 7 C d 1
Vector 438 Occ=0.000000D+00 E= 3.951924D+00
MO Center= -1.3D-01, -4.4D-01, 7.2D-05, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 8.525908 10 C px 145 8.163993 6 C s
201 -7.227980 8 C py 173 -6.634733 7 C px
280 -6.429428 11 C s 174 -4.862176 7 C py
255 -4.802519 10 C py 281 4.814812 11 C px
257 -4.272959 10 C s 151 -4.133890 6 C py
Vector 439 Occ=0.000000D+00 E= 3.991725D+00
MO Center= 4.4D-02, 9.5D-01, 6.6D-05, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.997041 2 C s 64 -6.199496 3 C s
118 -6.128524 5 C s 174 -5.694274 7 C py
199 -5.602884 8 C s 91 5.108077 4 C s
38 3.896242 2 C px 66 3.346378 3 C py
254 -3.242155 10 C px 415 -3.248813 16 C s
Vector 440 Occ=0.000000D+00 E= 3.994851D+00
MO Center= -8.6D-01, -2.0D+00, 6.1D-04, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
456 -1.058822 17 C d -1 269 1.051331 10 C d 1
296 0.846620 11 C d 1 553 0.745847 25 H pz
267 -0.646700 10 C d -1 348 0.598103 13 C d -1
431 -0.578504 16 C d 1 188 -0.466766 7 C d 1
264 -0.468212 10 C d 1 451 0.465139 17 C d -1
Vector 441 Occ=0.000000D+00 E= 4.010733D+00
MO Center= 1.4D-01, 1.2D+00, 6.3D-05, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 9.301758 7 C s 37 -6.581365 2 C s
145 -6.119854 6 C s 64 6.054848 3 C s
118 5.556090 5 C s 91 -5.501359 4 C s
442 4.230929 17 C s 415 -4.084278 16 C s
119 -3.561020 5 C px 149 3.325999 6 C s
Vector 442 Occ=0.000000D+00 E= 4.041817D+00
MO Center= 2.1D-01, -1.8D+00, 9.8D-05, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 10.729592 10 C s 334 9.870734 13 C s
280 -9.587325 11 C s 442 -8.352274 17 C s
388 -7.698827 15 C s 415 6.652385 16 C s
335 -4.631512 13 C px 255 -4.565164 10 C py
282 4.544322 11 C py 443 -4.132672 17 C px
Vector 443 Occ=0.000000D+00 E= 4.045304D+00
MO Center= 7.8D-02, 2.0D+00, 1.9D-05, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 7.508307 17 C s 255 5.980779 10 C py
415 -4.855239 16 C s 199 -4.457786 8 C s
334 -4.355189 13 C s 39 4.278018 2 C py
146 -3.595067 6 C px 388 3.514288 15 C s
173 -3.486952 7 C px 282 -3.496729 11 C py
Vector 444 Occ=0.000000D+00 E= 4.048964D+00
MO Center= 7.8D-01, 4.2D+00, 2.5D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.828296 21 H pz 503 0.702632 20 H pz
516 -0.670990 21 H pz 506 -0.573771 20 H pz
523 0.362948 22 H pz 260 -0.342778 10 C pz
100 -0.339597 4 C d -1 152 -0.321878 6 C pz
287 0.317835 11 C pz 73 -0.296726 3 C d -1
Vector 445 Occ=0.000000D+00 E= 4.077759D+00
MO Center= 4.4D-02, 6.4D-01, -3.1D-05, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 5.026116 6 C s 37 4.265552 2 C s
174 -4.235043 7 C py 199 -3.396617 8 C s
95 -3.314145 4 C s 172 -2.864638 7 C s
64 -2.787981 3 C s 226 -2.764906 9 O s
38 2.748443 2 C px 281 2.663004 11 C px
Vector 446 Occ=0.000000D+00 E= 4.088674D+00
MO Center= 6.1D-01, 3.8D+00, 1.5D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
503 0.839082 20 H pz 506 -0.775582 20 H pz
523 -0.617349 22 H pz 526 0.541004 22 H pz
513 -0.438256 21 H pz 78 0.425989 3 C d -1
516 0.399339 21 H pz 67 0.363195 3 C pz
73 -0.363450 3 C d -1 134 0.347541 5 C d 1
Vector 447 Occ=0.000000D+00 E= 4.102407D+00
MO Center= 1.4D-01, -4.2D+00, 3.4D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
543 0.980677 24 H pz 546 -0.836430 24 H pz
533 0.591764 23 H pz 536 -0.459640 23 H pz
424 0.427335 16 C d -1 429 -0.416738 16 C d -1
179 -0.299554 7 C pz 418 0.295818 16 C pz
449 -0.282053 17 C pz 206 0.262586 8 C pz
Vector 448 Occ=0.000000D+00 E= 4.106208D+00
MO Center= -6.3D-01, 2.4D+00, -9.3D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 10.379142 7 C s 64 9.990973 3 C s
91 -8.965041 4 C s 145 -8.377927 6 C s
118 7.141842 5 C s 37 -6.916433 2 C s
173 4.419066 7 C px 119 -3.977474 5 C px
38 -3.634612 2 C px 146 3.487090 6 C px
Vector 449 Occ=0.000000D+00 E= 4.116056D+00
MO Center= 1.1D-01, 2.3D-01, 2.5D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 5.161429 6 C px 173 5.087095 7 C px
172 4.668445 7 C s 145 -4.225320 6 C s
253 3.598361 10 C s 307 -2.299102 12 O s
118 -2.271742 5 C s 442 -2.131088 17 C s
201 2.091677 8 C py 415 1.939130 16 C s
Vector 450 Occ=0.000000D+00 E= 4.119355D+00
MO Center= -1.0D-01, -1.7D+00, 2.3D-04, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 5.813035 16 C s 442 -5.698783 17 C s
255 -4.352363 10 C py 388 -4.302875 15 C s
172 -3.988830 7 C s 253 3.896830 10 C s
443 -3.620653 17 C px 334 2.849202 13 C s
145 2.550719 6 C s 37 2.418185 2 C s
Vector 451 Occ=0.000000D+00 E= 4.120478D+00
MO Center= 1.9D+00, 3.2D+00, 2.6D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
523 0.902808 22 H pz 526 -0.838614 22 H pz
513 -0.663092 21 H pz 516 0.658935 21 H pz
152 -0.603652 6 C pz 179 0.601705 7 C pz
121 0.561909 5 C pz 94 -0.502910 4 C pz
134 -0.455060 5 C d 1 44 -0.403284 2 C pz
Vector 452 Occ=0.000000D+00 E= 4.143636D+00
MO Center= 9.0D-02, -6.2D-01, 8.1D-05, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.147475 11 C px 253 4.786068 10 C s
145 4.412626 6 C s 254 4.130265 10 C px
151 3.838133 6 C py 118 -3.576577 5 C s
334 -3.359211 13 C s 388 3.199240 15 C s
95 -3.048142 4 C s 420 2.890415 16 C px
Vector 453 Occ=0.000000D+00 E= 4.164412D+00
MO Center= 1.2D+00, -4.2D+00, 9.2D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.992325 23 H pz 536 -0.915823 23 H pz
260 -0.617621 10 C pz 543 -0.602483 24 H pz
546 0.591380 24 H pz 287 0.587164 11 C pz
391 0.538507 15 C pz 341 -0.509421 13 C pz
449 0.464834 17 C pz 418 -0.445279 16 C pz
Vector 454 Occ=0.000000D+00 E= 4.173370D+00
MO Center= -1.0D-01, 1.8D+00, 1.5D-06, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.468643 2 C s 253 4.380292 10 C s
174 -4.185567 7 C py 200 -4.171649 8 C px
68 -3.568437 3 C s 280 -3.470655 11 C s
146 -3.368513 6 C px 122 3.324395 5 C s
95 -3.146012 4 C s 254 2.917950 10 C px
Vector 455 Occ=0.000000D+00 E= 4.191032D+00
MO Center= -1.8D-01, -9.1D-01, 1.2D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 -11.838848 11 C s 253 10.942972 10 C s
254 7.200297 10 C px 172 6.922567 7 C s
281 6.626434 11 C px 415 5.720883 16 C s
388 -4.901180 15 C s 199 -4.664907 8 C s
37 -3.522779 2 C s 200 -3.097424 8 C px
Vector 456 Occ=0.000000D+00 E= 4.197420D+00
MO Center= -7.9D-01, 4.0D-01, 1.4D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.045074 2 C s 91 2.999427 4 C s
442 -2.944948 17 C s 64 -2.332881 3 C s
281 2.204073 11 C px 118 -2.096585 5 C s
54 1.869787 2 C d 2 253 1.866159 10 C s
415 1.828318 16 C s 417 1.836160 16 C py
Vector 457 Occ=0.000000D+00 E= 4.220331D+00
MO Center= -2.7D-01, -5.9D-01, 1.7D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 6.794060 11 C s 253 -5.849999 10 C s
334 -5.134011 13 C s 37 4.755429 2 C s
388 4.750031 15 C s 254 -4.220477 10 C px
442 4.219790 17 C s 415 -3.971202 16 C s
205 3.637849 8 C py 419 -3.457569 16 C s
Vector 458 Occ=0.000000D+00 E= 4.242856D+00
MO Center= -1.9D-01, -4.0D-01, 3.1D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 -10.775229 7 C s 145 10.691805 6 C s
118 -5.057282 5 C s 37 4.238404 2 C s
91 4.206157 4 C s 173 -3.937258 7 C px
64 -3.782468 3 C s 280 -3.699315 11 C s
199 3.663169 8 C s 205 -3.499402 8 C py
Vector 459 Occ=0.000000D+00 E= 4.255896D+00
MO Center= -1.6D-01, -4.5D-01, 2.3D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 5.988211 6 C s 172 -5.723524 7 C s
199 5.148114 8 C s 118 -2.989040 5 C s
37 2.670889 2 C s 91 2.667091 4 C s
311 -2.676378 12 O s 307 -2.653249 12 O s
282 2.610077 11 C py 254 2.249071 10 C px
Vector 460 Occ=0.000000D+00 E= 4.306287D+00
MO Center= 5.2D-01, -4.0D-01, 7.6D-06, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 5.108929 11 C s 118 4.857851 5 C s
334 -4.293898 13 C s 91 -4.060134 4 C s
145 -3.836010 6 C s 258 -3.461577 10 C px
205 3.402358 8 C py 95 -3.331639 4 C s
388 3.342382 15 C s 68 2.977128 3 C s
Vector 461 Occ=0.000000D+00 E= 4.334912D+00
MO Center= -3.7D-01, 1.1D+00, -5.7D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 5.697408 17 C s 253 -5.143445 10 C s
118 4.744207 5 C s 334 -4.232921 13 C s
280 4.190050 11 C s 255 3.997085 10 C py
415 -3.407212 16 C s 388 3.270995 15 C s
205 3.221640 8 C py 145 -3.200750 6 C s
Vector 462 Occ=0.000000D+00 E= 4.343157D+00
MO Center= -8.0D-01, 1.6D+00, 2.1D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 6.454535 8 C s 172 -5.317199 7 C s
253 -4.247213 10 C s 95 -4.048229 4 C s
118 -3.249523 5 C s 69 2.716433 3 C px
14 -2.447867 1 O s 145 2.426687 6 C s
473 -2.387212 18 O s 489 2.253163 19 H s
Vector 463 Occ=0.000000D+00 E= 4.351835D+00
MO Center= -5.5D-01, -3.6D-01, 1.1D-04, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 10.855238 10 C s 172 -7.196624 7 C s
442 -7.145748 17 C s 280 -6.354725 11 C s
37 5.090245 2 C s 178 -3.901208 7 C py
68 -3.656595 3 C s 145 3.486148 6 C s
259 -3.171425 10 C py 419 3.056710 16 C s
Vector 464 Occ=0.000000D+00 E= 4.374026D+00
MO Center= -3.2D-01, 2.6D-01, 3.1D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.550232 2 C s 281 -4.087978 11 C px
307 3.742914 12 O s 334 3.449650 13 C s
64 -3.346998 3 C s 118 -3.331791 5 C s
280 -3.013047 11 C s 147 2.802413 6 C py
174 -2.750671 7 C py 286 -2.744915 11 C py
Vector 465 Occ=0.000000D+00 E= 4.391174D+00
MO Center= -2.3D-01, -9.7D-01, 5.6D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 5.345682 16 C s 64 -4.643518 3 C s
118 -3.746916 5 C s 37 3.155490 2 C s
91 2.934343 4 C s 145 2.804441 6 C s
442 -2.704116 17 C s 420 2.688528 16 C px
146 2.606471 6 C px 147 2.553091 6 C py
Vector 466 Occ=0.000000D+00 E= 4.402970D+00
MO Center= -1.4D-01, 1.2D+00, 6.5D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 4.167048 4 C s 120 -3.783481 5 C py
68 -3.672735 3 C s 122 3.089525 5 C s
65 2.821330 3 C px 146 -2.804528 6 C px
92 2.746539 4 C px 172 -2.711739 7 C s
64 2.665008 3 C s 280 -2.277694 11 C s
Vector 467 Occ=0.000000D+00 E= 4.430843D+00
MO Center= 1.9D-02, 1.9D+00, 1.2D-04, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 7.365775 5 C s 64 5.957967 3 C s
145 -5.696811 6 C s 253 -5.664068 10 C s
91 -5.283557 4 C s 37 -4.508645 2 C s
39 -4.522676 2 C py 442 3.748724 17 C s
65 -3.458563 3 C px 199 3.418825 8 C s
Vector 468 Occ=0.000000D+00 E= 4.451510D+00
MO Center= 3.7D-01, -5.2D-01, 1.3D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 4.496273 6 C px 91 -4.066895 4 C s
173 3.871940 7 C px 118 3.023944 5 C s
39 -2.681850 2 C py 120 2.654876 5 C py
338 -2.499990 13 C s 280 2.362966 11 C s
254 -2.334817 10 C px 145 -2.171007 6 C s
Vector 469 Occ=0.000000D+00 E= 4.462875D+00
MO Center= 1.5D-01, 1.7D+00, -1.1D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.137616 2 C s 253 5.320532 10 C s
172 -4.940759 7 C s 39 -4.848979 2 C py
68 4.208324 3 C s 280 -4.085367 11 C s
145 -3.781093 6 C s 442 -3.777288 17 C s
118 3.745699 5 C s 173 3.756512 7 C px
Vector 470 Occ=0.000000D+00 E= 4.482824D+00
MO Center= 6.1D-01, -1.8D+00, 4.4D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 -4.598031 16 C px 91 4.444122 4 C s
172 -4.247159 7 C s 118 -4.002096 5 C s
336 -3.838986 13 C py 389 -3.724886 15 C px
444 3.244336 17 C py 442 -3.039183 17 C s
145 2.902398 6 C s 390 -2.850786 15 C py
Vector 471 Occ=0.000000D+00 E= 4.501787D+00
MO Center= 2.7D-01, -1.2D+00, 2.3D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 6.677270 10 C px 415 6.710488 16 C s
444 6.276458 17 C py 174 5.785489 7 C py
39 5.260005 2 C py 146 -5.026064 6 C px
173 -4.939470 7 C px 95 4.804429 4 C s
91 -4.751349 4 C s 281 4.515595 11 C px
Vector 472 Occ=0.000000D+00 E= 4.516000D+00
MO Center= 3.4D-01, 2.1D-01, 2.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 6.625004 7 C px 146 5.962703 6 C px
281 -5.365483 11 C px 120 5.256037 5 C py
444 -5.253145 17 C py 255 -5.219014 10 C py
95 4.836303 4 C s 254 -4.760320 10 C px
388 -4.674898 15 C s 39 -4.628926 2 C py
Vector 473 Occ=0.000000D+00 E= 4.522953D+00
MO Center= -2.4D-01, -1.2D+00, 2.9D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 5.852582 17 C s 444 4.931589 17 C py
255 4.859594 10 C py 388 4.311446 15 C s
200 -3.944511 8 C px 146 3.775422 6 C px
173 3.743524 7 C px 254 3.631264 10 C px
416 -3.423799 16 C px 253 -3.323619 10 C s
Vector 474 Occ=0.000000D+00 E= 4.616395D+00
MO Center= 5.7D-01, -1.6D-01, 1.5D-06, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 4.724718 15 C s 95 4.673111 4 C s
91 -3.682790 4 C s 185 -3.389239 7 C d -2
150 -2.447350 6 C px 149 -2.396376 6 C s
266 -2.403794 10 C d -2 158 -2.389407 6 C d -2
416 -2.263196 16 C px 54 2.230699 2 C d 2
Vector 475 Occ=0.000000D+00 E= 4.690755D+00
MO Center= 2.6D-01, 2.0D+00, -3.4D-05, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 4.413267 11 C s 508 3.362873 21 H s
254 -3.132818 10 C px 37 2.929516 2 C s
91 -2.930900 4 C s 388 2.937402 15 C s
253 -2.789829 10 C s 104 -2.735008 4 C d -2
257 -2.599527 10 C s 415 -2.588382 16 C s
Vector 476 Occ=0.000000D+00 E= 4.708747D+00
MO Center= 5.0D-01, -1.7D+00, 4.1D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 4.411963 6 C s 172 -4.004349 7 C s
173 -3.601747 7 C px 146 -3.555793 6 C px
280 3.455633 11 C s 266 -3.065259 10 C d -2
351 3.025069 13 C d 2 401 2.825426 15 C d -2
528 2.646936 23 H s 442 2.576231 17 C s
Vector 477 Occ=0.000000D+00 E= 4.828670D+00
MO Center= 4.9D-01, 7.3D-01, 7.9D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 4.063331 10 C s 388 -3.733201 15 C s
307 -2.968854 12 O s 91 -2.606593 4 C s
172 2.479011 7 C s 95 2.129389 4 C s
280 -2.067381 11 C s 281 2.018772 11 C px
151 -1.809945 6 C py 97 -1.800904 4 C py
Vector 478 Occ=0.000000D+00 E= 4.861810D+00
MO Center= -5.1D-03, 2.1D+00, -7.1D-06, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.461418 3 C s 118 -3.168840 5 C s
498 -2.825061 20 H s 151 2.612798 6 C py
253 2.546891 10 C s 286 2.310101 11 C py
280 -2.244949 11 C s 43 -2.018326 2 C py
178 2.006992 7 C py 257 1.969657 10 C s
Vector 479 Occ=0.000000D+00 E= 4.898419D+00
MO Center= 9.1D-02, -1.5D+00, 1.9D-04, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 4.715548 16 C s 176 2.911420 7 C s
280 -2.884286 11 C s 538 -2.754355 24 H s
307 2.717976 12 O s 286 -2.651197 11 C py
151 -2.633517 6 C py 257 -2.483970 10 C s
118 -2.095180 5 C s 205 -2.084963 8 C py
Vector 480 Occ=0.000000D+00 E= 4.965366D+00
MO Center= 6.7D-01, 3.9D-01, 7.0D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 4.758782 11 C py 95 4.330572 4 C s
257 4.348200 10 C s 176 -4.158847 7 C s
149 -3.844691 6 C s 151 3.548620 6 C py
41 -3.410510 2 C s 388 -2.881560 15 C s
43 -2.667905 2 C py 392 2.681043 15 C s
Vector 481 Occ=0.000000D+00 E= 5.085938D+00
MO Center= 5.9D-01, -1.9D+00, 1.3D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 2.629028 7 C s 419 2.376745 16 C s
95 2.133779 4 C s 286 -2.048287 11 C py
388 2.044393 15 C s 199 2.007504 8 C s
37 -1.979320 2 C s 124 -1.982536 5 C py
393 1.932829 15 C px 338 -1.878088 13 C s
Vector 482 Occ=0.000000D+00 E= 5.140586D+00
MO Center= -1.9D+00, 2.4D+00, -6.1D-04, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.481569 1 O pz 44 -1.195836 2 C pz
5 -1.181999 1 O pz 13 -1.076283 1 O pz
179 0.890648 7 C pz 17 0.636261 1 O pz
306 -0.565779 12 O pz 71 0.553684 3 C pz
310 0.471391 12 O pz 302 0.449346 12 O pz
Vector 483 Occ=0.000000D+00 E= 5.161369D+00
MO Center= 1.1D+00, 4.3D-01, -3.6D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 1.477786 12 O pz 302 -1.163387 12 O pz
310 -1.143311 12 O pz 179 0.989467 7 C pz
152 -0.821477 6 C pz 314 0.711347 12 O pz
44 -0.626685 2 C pz 287 -0.619614 11 C pz
9 0.585264 1 O pz 5 -0.463192 1 O pz
Vector 484 Occ=0.000000D+00 E= 5.183934D+00
MO Center= 6.1D-01, 3.2D+00, 4.8D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -1.779359 5 C px 70 1.767561 3 C py
115 1.736364 5 C px 173 1.656041 7 C px
69 -1.624031 3 C px 118 -1.619010 5 C s
145 -1.607092 6 C s 62 -1.562149 3 C py
64 1.458782 3 C s 146 1.408361 6 C px
Vector 485 Occ=0.000000D+00 E= 5.189245D+00
MO Center= -2.1D+00, -2.5D+00, 7.2D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
468 1.556413 18 O pz 449 -1.251020 17 C pz
464 -1.242314 18 O pz 260 1.150724 10 C pz
472 -1.124233 18 O pz 476 0.644538 18 O pz
422 0.549856 16 C pz 445 0.402555 17 C pz
256 -0.372338 10 C pz 287 -0.359609 11 C pz
Vector 486 Occ=0.000000D+00 E= 5.200387D+00
MO Center= 5.7D-01, 7.3D-01, 4.0D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.068369 4 C s 254 -1.884108 10 C px
149 1.873629 6 C s 151 -1.748646 6 C py
340 -1.635669 13 C py 393 -1.611692 15 C px
197 -1.572348 8 C py 444 -1.549299 17 C py
170 -1.521016 7 C py 280 1.449879 11 C s
Vector 487 Occ=0.000000D+00 E= 5.236930D+00
MO Center= -2.4D+00, 3.5D-02, 1.2D-04, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.600383 9 O pz 221 -1.273302 9 O pz
229 -1.104683 9 O pz 206 -1.092499 8 C pz
233 0.743748 9 O pz 179 0.561487 7 C pz
202 0.387018 8 C pz 260 0.388767 10 C pz
175 -0.275634 7 C pz 256 -0.267589 10 C pz
Vector 488 Occ=0.000000D+00 E= 5.239744D+00
MO Center= 1.2D+00, 2.3D+00, 1.6D-04, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 4.659033 5 C s 95 4.609185 4 C s
91 -3.837732 4 C s 64 2.953222 3 C s
147 -2.391768 6 C py 420 -1.939046 16 C px
151 -1.898406 6 C py 37 -1.825442 2 C s
393 -1.827791 15 C px 446 -1.743768 17 C s
Vector 489 Occ=0.000000D+00 E= 5.273471D+00
MO Center= 3.2D-01, -2.9D+00, 2.0D-04, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 3.016284 16 C s 118 -2.618628 5 C s
176 -2.445369 7 C s 388 -2.346751 15 C s
257 2.252287 10 C s 266 -1.902059 10 C d -2
338 1.834370 13 C s 421 -1.710364 16 C py
419 -1.685307 16 C s 147 1.673189 6 C py
Vector 490 Occ=0.000000D+00 E= 5.305060D+00
MO Center= 2.9D+00, -1.9D+00, -4.7D-04, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
341 1.553306 13 C pz 360 -1.557215 14 O pz
287 -1.409744 11 C pz 356 1.239671 14 O pz
364 1.073897 14 O pz 260 0.907284 10 C pz
395 -0.813174 15 C pz 368 -0.751847 14 O pz
449 -0.664754 17 C pz 422 0.554320 16 C pz
Vector 491 Occ=0.000000D+00 E= 5.354336D+00
MO Center= 5.2D-01, -2.0D+00, 8.8D-05, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 2.783806 17 C py 412 -2.519727 16 C px
385 -2.326388 15 C px 266 -1.881307 10 C d -2
251 1.759507 10 C py 332 -1.640634 13 C py
253 -1.574414 10 C s 293 -1.486013 11 C d -2
455 1.466724 17 C d -2 270 1.442178 10 C d 2
Vector 492 Occ=0.000000D+00 E= 5.398027D+00
MO Center= 1.1D-01, 2.2D+00, -1.5D-05, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.846378 2 C py 116 -2.582160 5 C py
61 2.223147 3 C px 88 2.112975 4 C px
201 1.955744 8 C py 185 -1.939415 7 C d -2
142 -1.828852 6 C px 170 1.682864 7 C py
158 -1.653593 6 C d -2 169 -1.586319 7 C px
Vector 493 Occ=0.000000D+00 E= 5.580875D+00
MO Center= 1.3D+00, -1.3D+00, -2.3D-04, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 3.971476 10 C py 282 -3.824723 11 C py
145 -3.351953 6 C s 118 3.124907 5 C s
280 2.926836 11 C s 336 -2.899131 13 C py
201 2.701237 8 C py 338 -2.467446 13 C s
419 2.471218 16 C s 199 -2.391271 8 C s
Vector 494 Occ=0.000000D+00 E= 5.664281D+00
MO Center= -8.6D-01, 3.6D-01, -1.2D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 6.194678 7 C px 201 5.501434 8 C py
146 4.643603 6 C px 254 -4.488767 10 C px
145 -3.821887 6 C s 280 3.701248 11 C s
281 -3.263047 11 C px 189 2.525791 7 C d 2
39 -2.052550 2 C py 120 2.062209 5 C py
Vector 495 Occ=0.000000D+00 E= 5.762417D+00
MO Center= -1.9D+00, 1.2D+00, -2.8D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 6.980685 4 C s 43 -3.931366 2 C py
174 3.041984 7 C py 37 -2.953565 2 C s
69 -2.949463 3 C px 254 -2.909260 10 C px
420 -2.921105 16 C px 393 -2.811647 15 C px
10 2.779056 1 O s 392 2.715521 15 C s
Vector 496 Occ=0.000000D+00 E= 5.820224D+00
MO Center= 1.0D+00, -4.1D-01, -2.3D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.474096 11 C px 254 5.442652 10 C px
336 -4.265009 13 C py 444 3.470193 17 C py
307 -3.092706 12 O s 253 2.512057 10 C s
389 -2.469356 15 C px 416 -2.397374 16 C px
255 2.364618 10 C py 297 -2.095257 11 C d 2
Vector 497 Occ=0.000000D+00 E= 5.828812D+00
MO Center= -1.7D+00, -1.5D+00, 3.8D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
469 -2.915271 18 O s 442 2.654918 17 C s
255 2.289206 10 C py 475 1.747039 18 O py
307 1.689549 12 O s 253 -1.604626 10 C s
174 1.486975 7 C py 95 -1.469833 4 C s
282 -1.440057 11 C py 232 1.431517 9 O py
Vector 498 Occ=0.000000D+00 E= 6.220859D+00
MO Center= 1.9D+00, -1.2D+00, -3.2D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 3.596244 14 O s 286 -2.358951 11 C py
95 -2.224328 4 C s 331 -1.981603 13 C px
253 1.860122 10 C s 442 -1.759278 17 C s
118 -1.704968 5 C s 358 -1.666001 14 O px
149 1.629491 6 C s 335 -1.592850 13 C px
Vector 499 Occ=0.000000D+00 E= 6.307536D+00
MO Center= -1.9D+00, 1.0D+00, -2.0D-04, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 3.565655 9 O s 95 -2.421325 4 C s
196 2.354901 8 C px 199 -2.090760 8 C s
43 1.873447 2 C py 307 -1.878596 12 O s
253 1.695846 10 C s 223 1.616460 9 O px
442 -1.466047 17 C s 361 1.446690 14 O s
Vector 500 Occ=0.000000D+00 E= 6.322670D+00
MO Center= -1.4D+00, 8.3D-01, -2.1D-04, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 4.047202 9 O s 200 2.720707 8 C px
37 -2.463810 2 C s 54 2.389569 2 C d 2
185 -2.296164 7 C d -2 196 2.264058 8 C px
174 2.074587 7 C py 173 -1.847001 7 C px
39 1.829852 2 C py 95 -1.722080 4 C s
Vector 501 Occ=0.000000D+00 E= 6.372597D+00
MO Center= 3.2D-02, -9.5D-01, 3.0D-05, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 3.319144 7 C py 37 -2.619049 2 C s
361 2.564790 14 O s 118 2.259368 5 C s
266 1.991827 10 C d -2 200 1.957349 8 C px
147 -1.934331 6 C py 459 1.912627 17 C d 2
293 1.822893 11 C d -2 226 1.770748 9 O s
Vector 502 Occ=0.000000D+00 E= 6.414547D+00
MO Center= -7.4D-01, -1.4D+00, 3.2D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 3.834081 10 C py 442 3.384911 17 C s
444 2.794073 17 C py 254 2.465796 10 C px
172 2.113778 7 C s 282 -2.113844 11 C py
334 -2.113627 13 C s 37 -2.043234 2 C s
174 1.839179 7 C py 173 -1.794109 7 C px
Vector 503 Occ=0.000000D+00 E= 6.969575D+00
MO Center= -2.4D+00, 8.7D-02, 8.4D-05, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 1.105292 9 O d -1 240 -0.583552 9 O d -1
260 -0.427502 10 C pz 179 0.410354 7 C pz
213 0.308817 8 C d -1 449 0.304591 17 C pz
44 -0.289794 2 C pz 287 0.234908 11 C pz
152 -0.215114 6 C pz 316 -0.158032 12 O d -1
Vector 504 Occ=0.000000D+00 E= 6.991123D+00
MO Center= -2.3D+00, 2.6D+00, -6.3D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.112360 1 O d -1 24 -0.683191 1 O d -1
51 0.310694 2 C d -1 496 0.253423 19 H pz
13 -0.225574 1 O pz 318 -0.211105 12 O d 1
179 -0.206258 7 C pz 21 -0.153824 1 O d 1
80 -0.153342 3 C d 1 44 0.128998 2 C pz
Vector 505 Occ=0.000000D+00 E= 7.027904D+00
MO Center= 1.4D+00, -2.2D+00, -1.1D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 0.919503 14 O d -1 478 0.635615 18 O d -1
375 -0.477124 14 O d -1 483 -0.385473 18 O d -1
348 0.243402 13 C d -1 556 -0.147519 25 H pz
456 0.137171 17 C d -1 472 0.127875 18 O pz
152 -0.120238 6 C pz 372 0.119167 14 O d 1
Vector 506 Occ=0.000000D+00 E= 7.039907D+00
MO Center= -2.6D-02, -1.6D+00, 1.6D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 0.792124 18 O d -1 318 0.578354 12 O d 1
370 -0.549680 14 O d -1 483 -0.487126 18 O d -1
323 -0.365830 12 O d 1 375 0.290026 14 O d -1
456 0.228740 17 C d -1 310 -0.217874 12 O pz
159 -0.199231 6 C d -1 556 -0.181853 25 H pz
Vector 507 Occ=0.000000D+00 E= 7.057667D+00
MO Center= -2.4D+00, 2.6D+00, -6.2D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.124196 1 O d 1 26 -0.756034 1 O d 1
53 -0.450840 2 C d 1 13 0.343523 1 O pz
188 0.163307 7 C d 1 78 0.159693 3 C d -1
179 0.154622 7 C pz 19 0.150765 1 O d -1
186 -0.150038 7 C d -1 152 -0.142606 6 C pz
Vector 508 Occ=0.000000D+00 E= 7.070953D+00
MO Center= 8.4D-01, -5.3D-01, -1.4D-04, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 0.924606 12 O d 1 323 -0.608091 12 O d 1
478 -0.457132 18 O d -1 310 -0.387919 12 O pz
294 0.314960 11 C d -1 370 0.304853 14 O d -1
483 0.290400 18 O d -1 159 -0.277360 6 C d -1
267 -0.246826 10 C d -1 372 0.239911 14 O d 1
Vector 509 Occ=0.000000D+00 E= 7.084490D+00
MO Center= -2.4D+00, 6.2D-02, 9.1D-05, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 -2.912368 8 C s 95 2.881203 4 C s
200 -2.504656 8 C px 37 2.239418 2 C s
253 2.155995 10 C s 442 2.136253 17 C s
172 1.980745 7 C s 174 -1.960741 7 C py
255 1.970069 10 C py 280 -1.654834 11 C s
Vector 510 Occ=0.000000D+00 E= 7.106405D+00
MO Center= -2.1D+00, -2.5D+00, 7.3D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
480 1.107765 18 O d 1 485 -0.745183 18 O d 1
458 -0.435220 17 C d 1 472 0.338643 18 O pz
478 -0.247542 18 O d -1 316 -0.201049 12 O d -1
483 0.173357 18 O d -1 269 0.159858 10 C d 1
429 -0.156033 16 C d -1 321 0.139154 12 O d -1
Vector 511 Occ=0.000000D+00 E= 7.141085D+00
MO Center= 3.1D+00, -2.0D+00, -5.0D-04, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 5.521593 11 C s 253 -4.122974 10 C s
388 3.764432 15 C s 254 -3.521939 10 C px
415 -3.248266 16 C s 281 -2.975745 11 C px
335 2.538756 13 C px 361 -2.047123 14 O s
443 1.745564 17 C px 334 -1.541101 13 C s
Vector 512 Occ=0.000000D+00 E= 7.179120D+00
MO Center= 1.6D+00, -1.8D-01, -3.1D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 1.037747 12 O d -1 321 -0.776970 12 O d -1
372 -0.411031 14 O d 1 161 -0.358467 6 C d 1
296 0.333690 11 C d 1 377 0.260876 14 O d 1
269 0.255903 10 C d 1 188 -0.253710 7 C d 1
213 0.217936 8 C d -1 159 -0.202607 6 C d -1
Vector 513 Occ=0.000000D+00 E= 7.223025D+00
MO Center= -2.3D+00, 3.3D-02, 8.6D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 1.134015 9 O d 1 242 -0.848591 9 O d 1
215 -0.630178 8 C d 1 229 0.546707 9 O pz
186 0.308816 7 C d -1 267 -0.297778 10 C d -1
318 0.199201 12 O d 1 198 -0.191245 8 C pz
456 -0.173040 17 C d -1 269 0.170361 10 C d 1
Vector 514 Occ=0.000000D+00 E= 7.255714D+00
MO Center= 1.6D+00, 1.4D-01, -3.2D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 6.228524 6 C s 280 5.840584 11 C s
172 -4.388484 7 C s 253 -4.257052 10 C s
173 -2.468235 7 C px 146 -2.244278 6 C px
254 -1.990649 10 C px 118 -1.779417 5 C s
307 -1.741368 12 O s 91 1.715740 4 C s
Vector 515 Occ=0.000000D+00 E= 7.275418D+00
MO Center= -2.4D+00, 2.6D+00, -6.1D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.070853 2 C s 172 -4.302734 7 C s
64 -3.894647 3 C s 10 -3.643466 1 O s
118 -2.574625 5 C s 145 2.452641 6 C s
95 2.324538 4 C s 91 2.177768 4 C s
205 1.696462 8 C py 66 1.649927 3 C py
Vector 516 Occ=0.000000D+00 E= 7.289837D+00
MO Center= 2.8D+00, -1.6D+00, -4.6D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 1.055379 14 O d 1 377 -0.782152 14 O d 1
350 -0.571139 13 C d 1 364 -0.485720 14 O pz
316 0.440336 12 O d -1 321 -0.373651 12 O d -1
294 -0.321766 11 C d -1 296 0.254518 11 C d 1
333 0.199650 13 C pz 310 0.197012 12 O pz
Vector 517 Occ=0.000000D+00 E= 7.315980D+00
MO Center= -2.2D+00, -2.5D+00, 7.1D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 6.585456 17 C s 253 -3.593763 10 C s
469 -3.534319 18 O s 415 -3.396756 16 C s
470 -1.568500 18 O px 548 1.544055 25 H s
473 -1.497499 18 O s 37 -1.449572 2 C s
388 1.416957 15 C s 417 -1.388364 16 C py
Vector 518 Occ=0.000000D+00 E= 7.414430D+00
MO Center= -2.4D+00, 4.1D-01, -8.2D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 5.545825 8 C s 226 -3.033458 9 O s
227 -1.985972 9 O px 230 -1.995002 9 O s
253 -1.628383 10 C s 172 -1.608147 7 C s
37 -1.362154 2 C s 442 -1.308899 17 C s
255 -1.072634 10 C py 10 1.048071 1 O s
Vector 519 Occ=0.000000D+00 E= 7.441185D+00
MO Center= -2.3D+00, 1.7D+00, -4.1D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.917041 8 C s 95 -1.615999 4 C s
174 1.541795 7 C py 50 1.387051 2 C d -2
173 1.321460 7 C px 14 -1.273415 1 O s
12 1.206242 1 O py 38 -1.155430 2 C px
253 -1.108344 10 C s 258 -1.010818 10 C px
Vector 520 Occ=0.000000D+00 E= 7.472923D+00
MO Center= 1.3D-01, -1.7D+00, 4.5D-05, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 3.078396 8 C s 334 2.973949 13 C s
255 -1.967351 10 C py 172 -1.709783 7 C s
254 1.317233 10 C px 145 1.305216 6 C s
443 -1.235532 17 C px 282 1.223001 11 C py
280 -1.108386 11 C s 361 -1.111965 14 O s
Vector 521 Occ=0.000000D+00 E= 7.496475D+00
MO Center= 2.0D+00, -1.7D+00, -3.3D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 6.117750 13 C s 442 -3.151896 17 C s
361 -3.098425 14 O s 388 -2.422579 15 C s
415 2.081619 16 C s 362 1.899478 14 O px
365 -1.568572 14 O s 280 -1.510760 11 C s
255 -1.483081 10 C py 351 1.232299 13 C d 2
Vector 522 Occ=0.000000D+00 E= 7.505630D+00
MO Center= -1.8D+00, -3.0D-01, 7.0D-05, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 -1.932993 13 C s 173 1.816755 7 C px
212 -1.722150 8 C d -2 254 -1.349457 10 C px
41 1.278912 2 C s 205 -1.255717 8 C py
95 -1.246098 4 C s 228 -1.237951 9 O py
280 1.171800 11 C s 286 -1.135451 11 C py
Vector 523 Occ=0.000000D+00 E= 7.530036D+00
MO Center= 9.4D-01, -1.9D+00, -5.9D-05, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 1.960515 6 C s 340 -1.640589 13 C py
420 -1.568348 16 C px 151 -1.444051 6 C py
347 1.425231 13 C d -2 280 1.411260 11 C s
338 1.380241 13 C s 419 -1.355949 16 C s
393 -1.208381 15 C px 254 -1.176785 10 C px
Vector 524 Occ=0.000000D+00 E= 7.614558D+00
MO Center= -2.4D+00, 2.5D+00, -6.0D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.399236 3 C s 488 -2.347876 19 H s
39 -2.118585 2 C py 145 -1.885835 6 C s
38 -1.822153 2 C px 12 1.809558 1 O py
11 -1.708098 1 O px 419 1.713774 16 C s
14 -1.698597 1 O s 338 -1.699424 13 C s
Vector 525 Occ=0.000000D+00 E= 7.660018D+00
MO Center= -2.2D+00, -2.4D+00, 7.1D-04, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 2.630233 4 C s 415 -2.363939 16 C s
548 2.325417 25 H s 280 2.307819 11 C s
444 -2.296811 17 C py 254 -2.053724 10 C px
443 1.909114 17 C px 471 1.882407 18 O py
473 1.718115 18 O s 420 -1.645695 16 C px
Vector 526 Occ=0.000000D+00 E= 7.741765D+00
MO Center= 1.5D+00, 6.1D-02, -3.0D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 4.004289 11 C s 145 3.397558 6 C s
307 -2.485788 12 O s 253 -2.422682 10 C s
172 -2.091440 7 C s 254 -1.888643 10 C px
281 -1.468349 11 C px 324 1.455033 12 O d 2
226 1.283028 9 O s 200 1.253116 8 C px
Vector 527 Occ=0.000000D+00 E= 7.783982D+00
MO Center= 1.6D+00, 1.0D-01, -3.1D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.608388 11 C px 254 4.887931 10 C px
146 -4.383889 6 C px 309 4.173162 12 O py
173 -4.058686 7 C px 253 3.712850 10 C s
201 -3.273440 8 C py 282 2.312101 11 C py
280 -2.192786 11 C s 172 -1.965805 7 C s
Vector 528 Occ=0.000000D+00 E= 2.377593D+01
MO Center= 4.3D-01, 1.6D+00, 1.3D-05, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.037385 8 C s 253 -1.592251 10 C s
172 -1.456069 7 C s 338 -1.011435 13 C s
340 0.990759 13 C py 419 0.944395 16 C s
83 -0.935400 4 C s 149 -0.871119 6 C s
82 0.859542 4 C s 137 -0.835571 6 C s
Vector 529 Occ=0.000000D+00 E= 2.395329D+01
MO Center= 3.6D-01, -1.3D+00, 1.2D-04, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 1.681692 7 C s 286 -1.582987 11 C py
257 -1.514666 10 C s 41 1.406848 2 C s
151 -1.385898 6 C py 380 -1.151640 15 C s
338 -1.090378 13 C s 379 1.054109 15 C s
407 -1.023743 16 C s 406 0.935646 16 C s
Vector 530 Occ=0.000000D+00 E= 2.411194D+01
MO Center= -3.0D-01, 1.3D+00, -4.3D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -1.209848 8 C px 164 1.167771 7 C s
163 -1.060535 7 C s 255 1.032144 10 C py
442 1.033355 17 C s 226 -1.003080 9 O s
191 -0.980199 8 C s 29 -0.906018 2 C s
190 0.887343 8 C s 83 0.848437 4 C s
Vector 531 Occ=0.000000D+00 E= 2.415164D+01
MO Center= 3.4D-01, 2.8D+00, -2.0D-06, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.433541 3 C s 55 -1.299411 3 C s
110 -1.093273 5 C s 145 1.065653 6 C s
109 0.991018 5 C s 137 0.954830 6 C s
136 -0.863458 6 C s 29 -0.795095 2 C s
254 0.761304 10 C px 37 -0.732071 2 C s
Vector 532 Occ=0.000000D+00 E= 2.417894D+01
MO Center= 4.0D-02, -6.5D-01, 1.6D-04, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 -1.374257 17 C s 176 1.295757 7 C s
433 1.243476 17 C s 257 -1.164524 10 C s
37 0.909854 2 C s 326 -0.912744 13 C s
83 -0.888593 4 C s 338 -0.879565 13 C s
258 0.841160 10 C px 325 0.826351 13 C s
Vector 533 Occ=0.000000D+00 E= 2.420976D+01
MO Center= 8.9D-01, 3.4D-02, -7.4D-06, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 1.250938 13 C s 325 -1.131034 13 C s
280 -0.959723 11 C s 83 -0.942558 4 C s
82 0.852236 4 C s 335 -0.846995 13 C px
272 -0.826537 11 C s 271 0.747254 11 C s
191 -0.701960 8 C s 110 0.698248 5 C s
Vector 534 Occ=0.000000D+00 E= 2.423361D+01
MO Center= 5.7D-01, 2.5D-01, 2.8D-06, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.200022 4 C s 253 1.146800 10 C s
173 -0.915692 7 C px 174 -0.919610 7 C py
280 -0.910452 11 C s 146 -0.897282 6 C px
272 -0.895010 11 C s 110 -0.845660 5 C s
147 0.820498 6 C py 271 0.808123 11 C s
Vector 535 Occ=0.000000D+00 E= 2.426644D+01
MO Center= 1.1D-01, -6.8D-01, 9.7D-05, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 1.871493 8 C s 407 1.268866 16 C s
406 -1.146445 16 C s 255 -1.130206 10 C py
172 -0.942825 7 C s 164 -0.935828 7 C s
443 -0.876352 17 C px 415 0.870325 16 C s
163 0.843023 7 C s 272 -0.709747 11 C s
Vector 536 Occ=0.000000D+00 E= 2.428593D+01
MO Center= 6.3D-01, -1.3D+00, 4.6D-05, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
380 1.379108 15 C s 379 -1.246652 15 C s
174 0.977617 7 C py 137 -0.901058 6 C s
335 0.902225 13 C px 282 -0.882163 11 C py
407 -0.844268 16 C s 56 0.823753 3 C s
136 0.809548 6 C s 118 0.787375 5 C s
Vector 537 Occ=0.000000D+00 E= 2.436009D+01
MO Center= 1.2D-01, 1.8D+00, -5.8D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.395636 2 C s 28 -1.248780 2 C s
110 -1.198323 5 C s 109 1.075796 5 C s
33 -0.938912 2 C s 137 -0.819835 6 C s
281 -0.823555 11 C px 114 0.783092 5 C s
95 -0.750577 4 C s 136 0.733812 6 C s
Vector 538 Occ=0.000000D+00 E= 2.441470D+01
MO Center= 8.9D-02, -2.5D-01, -7.9D-06, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 -1.253336 8 C py 95 1.242131 4 C s
245 1.114726 10 C s 164 -1.078146 7 C s
176 1.082996 7 C s 257 -1.080100 10 C s
244 -0.999407 10 C s 254 -0.988725 10 C px
280 0.990806 11 C s 163 0.965435 7 C s
Vector 539 Occ=0.000000D+00 E= 2.447883D+01
MO Center= 4.9D-01, -1.5D+00, 1.0D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 1.352535 6 C s 326 -1.230984 13 C s
325 1.100106 13 C s 434 1.094396 17 C s
281 1.072159 11 C px 272 -1.062972 11 C s
146 -1.032210 6 C px 172 -0.997737 7 C s
433 -0.977250 17 C s 173 -0.958656 7 C px
Vector 540 Occ=0.000000D+00 E= 2.449222D+01
MO Center= -5.1D-01, -3.3D-01, -2.2D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 1.649294 8 C s 190 -1.469136 8 C s
174 1.202993 7 C py 195 -1.101826 8 C s
245 0.929905 10 C s 255 -0.927060 10 C py
226 0.889612 9 O s 272 -0.884122 11 C s
200 0.862200 8 C px 244 -0.831583 10 C s
Vector 541 Occ=0.000000D+00 E= 5.014969D+01
MO Center= -2.4D+00, 2.7D+00, -6.4D-04, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -2.345098 1 O s 1 2.240062 1 O s
38 -1.493122 2 C px 145 -1.284426 6 C s
10 -1.181453 1 O s 173 1.131084 7 C px
64 1.081018 3 C s 91 -1.016506 4 C s
174 0.938959 7 C py 199 0.781838 8 C s
Vector 542 Occ=0.000000D+00 E= 5.019789D+01
MO Center= -2.2D+00, -2.5D+00, 7.1D-04, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
461 -2.292247 18 O s 460 2.189726 18 O s
443 -1.402344 17 C px 469 -1.171227 18 O s
280 -1.096346 11 C s 254 1.028051 10 C px
415 0.923038 16 C s 255 -0.841265 10 C py
388 -0.843547 15 C s 199 0.741830 8 C s
Vector 543 Occ=0.000000D+00 E= 5.022052D+01
MO Center= 6.0D-01, 1.0D-02, -2.0D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 -1.967279 12 O s 298 1.876197 12 O s
199 1.525027 8 C s 307 -1.381353 12 O s
218 -1.153909 9 O s 217 1.103014 9 O s
311 -1.106800 12 O s 254 0.806595 10 C px
147 -0.776310 6 C py 282 0.768252 11 C py
Vector 544 Occ=0.000000D+00 E= 5.030720D+01
MO Center= 2.8D-01, -9.1D-01, -1.8D-04, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 1.874636 11 C s 200 1.593979 8 C px
218 1.600406 9 O s 253 -1.545552 10 C s
353 -1.552250 14 O s 217 -1.526689 9 O s
352 1.483285 14 O s 174 1.206248 7 C py
254 -1.036769 10 C px 145 1.009541 6 C s
Vector 545 Occ=0.000000D+00 E= 5.032775D+01
MO Center= 1.3D+00, -9.7D-01, -3.0D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 -1.680661 14 O s 352 1.605236 14 O s
218 -1.216381 9 O s 217 1.159821 9 O s
255 1.146162 10 C py 299 1.108997 12 O s
200 -1.091022 8 C px 282 -1.079599 11 C py
298 -1.055021 12 O s 335 1.050068 13 C px
center of mass
--------------
x = 0.00165017 y = -0.02328205 z = -0.00002243
moments of inertia (a.u.)
------------------
5001.445389053048 462.974834832877 0.162610591868
462.974834832877 2451.017324630315 0.239986541256
0.162610591868 0.239986541256 7452.462482552221
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -1.699327 -0.849664 -0.849664 0.000000
1 0 1 0 2.725662 1.362831 1.362831 -0.000000
1 0 0 1 0.000926 0.000463 0.000463 0.000000
2 2 0 0 -107.866259 -692.134872 -692.134872 1276.403486
2 1 1 0 11.155422 118.213098 118.213098 -225.270774
2 1 0 1 0.000801 0.043738 0.043738 -0.086676
2 0 2 0 -79.878223 -1392.354407 -1392.354407 2704.830592
2 0 1 1 -0.005714 0.061626 0.061626 -0.128966
2 0 0 2 -80.647574 -40.323819 -40.323819 0.000064
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 25
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
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: 556
number of shells: 240
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 21.0 434
C 0.70 49 21.0 434
H 0.35 45 22.0 434
Grid pruning is: on
Number of quadrature shells: 1197
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.631306 5.144866 -0.001221 0.008461 -0.002325 -0.000004
2 C -2.079360 5.002037 -0.000484 -0.009429 0.002495 -0.000005
3 C -0.607783 7.181541 0.000028 0.005954 -0.001517 -0.000001
4 C 2.015499 7.028237 0.000491 -0.006364 0.002922 -0.000004
5 C 3.216060 4.708842 0.000279 -0.000229 -0.009932 0.000000
6 C 1.730503 2.542755 -0.000214 -0.010532 0.024192 0.000009
7 C -0.918278 2.588526 -0.000390 0.004467 -0.005268 -0.000000
8 C -2.356356 0.184853 -0.000023 -0.013862 0.017502 0.000001
9 O -4.651821 0.091369 0.000190 0.011943 -0.006203 0.000001
10 C -0.748972 -2.129702 0.000170 0.014439 0.004086 -0.000008
11 C 1.864821 -1.910295 -0.000284 -0.006648 0.033388 0.000007
12 O 3.050526 0.325449 -0.000584 -0.001122 -0.036961 -0.000008
13 C 3.601701 -4.073975 -0.000450 0.018409 0.003261 -0.000005
14 O 5.933781 -3.786701 -0.000962 -0.028212 -0.005247 0.000007
15 C 2.399663 -6.511876 0.000032 -0.015364 -0.014505 0.000004
16 C -0.171574 -6.751288 0.000650 0.023382 -0.017769 -0.000002
17 C -1.767480 -4.618328 0.000803 -0.031506 0.006541 0.000009
18 O -4.287429 -4.920852 0.001436 0.040414 0.007397 -0.000015
19 H -5.126632 6.896026 -0.000014 -0.001896 0.000362 0.000003
20 H -1.530703 9.007827 0.000009 0.000688 -0.000873 0.000004
21 H 3.123243 8.744494 0.000973 -0.000407 -0.000806 0.000002
22 H 5.246720 4.524110 0.000481 -0.000052 0.000527 0.000001
23 H 3.624869 -8.145125 -0.000121 -0.001133 0.000488 -0.000001
24 H -1.035407 -8.608835 0.000982 0.002240 0.001794 -0.000001
25 H -4.682765 -6.699513 0.003189 -0.003641 -0.003549 0.000008
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 63.21 |
----------------------------------------
| WALL | 0.04 | 69.53 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -876.02099998 0.0D+00 0.03696 0.00612 0.00000 0.00000 1306.7
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.35255 -0.00667
2 Stretch 1 19 0.96303 0.00087
3 Stretch 2 3 1.39162 -0.00106
4 Stretch 2 7 1.41728 -0.00130
5 Stretch 3 4 1.39055 -0.00484
6 Stretch 3 20 1.08282 -0.00109
7 Stretch 4 5 1.38205 0.00284
8 Stretch 4 21 1.08095 -0.00090
9 Stretch 5 6 1.38992 -0.00717
10 Stretch 5 22 1.07902 -0.00010
11 Stretch 6 7 1.40188 -0.00693
12 Stretch 6 12 1.36553 0.01755
13 Stretch 7 8 1.48224 -0.00799
14 Stretch 8 9 1.21571 -0.01168
15 Stretch 8 10 1.49120 0.00647
16 Stretch 10 11 1.38802 -0.01588
17 Stretch 10 17 1.42295 0.00444
18 Stretch 11 12 1.33919 -0.02089
19 Stretch 11 13 1.46824 0.00944
20 Stretch 13 14 1.24341 -0.02864
21 Stretch 13 15 1.43838 0.00744
22 Stretch 15 16 1.36653 -0.02407
23 Stretch 15 23 1.08043 -0.00107
24 Stretch 16 17 1.40968 0.01540
25 Stretch 16 24 1.08406 -0.00257
26 Stretch 17 18 1.34308 -0.03696
27 Stretch 18 25 0.96420 0.00425
28 Bend 1 2 3 120.82335 0.00308
29 Bend 1 2 7 118.89451 -0.00073
30 Bend 2 1 19 108.99727 0.00166
31 Bend 2 3 4 120.68223 -0.00087
32 Bend 2 3 20 119.16332 0.00056
33 Bend 2 7 6 116.68106 0.00239
34 Bend 2 7 8 123.41753 0.00146
35 Bend 3 2 7 120.28213 -0.00235
36 Bend 3 4 5 120.71147 -0.00040
37 Bend 3 4 21 119.49535 0.00025
38 Bend 4 3 20 120.15445 0.00031
39 Bend 4 5 6 118.18977 -0.00117
40 Bend 4 5 22 122.56489 0.00030
41 Bend 5 4 21 119.79318 0.00014
42 Bend 5 6 7 123.45334 0.00240
43 Bend 5 6 12 114.79020 0.00128
44 Bend 6 5 22 119.24534 0.00086
45 Bend 6 7 8 119.90141 -0.00384
46 Bend 6 12 11 121.29471 0.00011
47 Bend 7 6 12 121.75646 -0.00368
48 Bend 7 8 9 123.22351 0.00481
49 Bend 7 8 10 114.32988 -0.00149
50 Bend 8 10 11 119.98046 0.00437
51 Bend 8 10 17 122.96370 -0.00063
52 Bend 9 8 10 122.44660 -0.00331
53 Bend 10 11 12 122.73706 0.00455
54 Bend 10 11 13 123.95726 -0.00462
55 Bend 10 17 16 120.93816 0.00607
56 Bend 10 17 18 119.10327 -0.00401
57 Bend 11 10 17 117.05584 -0.00374
58 Bend 11 13 14 121.73299 -0.00287
59 Bend 11 13 15 114.99830 0.00794
60 Bend 12 11 13 113.30568 0.00007
61 Bend 13 15 16 121.56573 -0.00262
62 Bend 13 15 23 116.87788 0.00164
63 Bend 14 13 15 123.26870 -0.00506
64 Bend 15 16 17 121.48472 -0.00303
65 Bend 15 16 24 120.25985 0.00083
66 Bend 16 15 23 121.55639 0.00098
67 Bend 16 17 18 119.95857 -0.00207
68 Bend 17 16 24 118.25544 0.00220
69 Bend 17 18 25 109.37691 0.00269
70 Torsion 1 2 3 4 -179.99254 0.00000
71 Torsion 1 2 3 20 0.00575 0.00000
72 Torsion 1 2 7 6 179.98548 -0.00000
73 Torsion 1 2 7 8 -0.02541 -0.00000
74 Torsion 2 3 4 5 0.00441 -0.00000
75 Torsion 2 3 4 21 -179.99717 0.00000
76 Torsion 2 7 6 5 0.01074 0.00000
77 Torsion 2 7 6 12 -179.98762 -0.00000
78 Torsion 2 7 8 9 0.00107 -0.00000
79 Torsion 2 7 8 10 -179.99656 -0.00000
80 Torsion 3 2 1 19 -0.04276 -0.00000
81 Torsion 3 2 7 6 -0.01086 -0.00000
82 Torsion 3 2 7 8 179.97825 -0.00000
83 Torsion 3 4 5 6 -0.00478 -0.00000
84 Torsion 3 4 5 22 179.99521 0.00000
85 Torsion 4 3 2 7 0.00374 0.00000
86 Torsion 4 5 6 7 -0.00305 0.00000
87 Torsion 4 5 6 12 179.99541 0.00000
88 Torsion 5 4 3 20 -179.99386 -0.00000
89 Torsion 5 6 7 8 -179.97878 0.00000
90 Torsion 5 6 12 11 179.97899 -0.00000
91 Torsion 6 5 4 21 179.99680 -0.00000
92 Torsion 6 7 8 9 179.98985 -0.00000
93 Torsion 6 7 8 10 -0.00779 -0.00000
94 Torsion 6 12 11 10 0.00636 0.00000
95 Torsion 6 12 11 13 -179.99291 0.00000
96 Torsion 7 2 1 19 179.96091 -0.00000
97 Torsion 7 2 3 20 -179.99798 0.00000
98 Torsion 7 6 5 22 179.99696 -0.00000
99 Torsion 7 6 12 11 -0.02252 -0.00000
100 Torsion 7 8 10 11 -0.00724 -0.00000
101 Torsion 7 8 10 17 179.99292 -0.00000
102 Torsion 8 7 6 12 0.02286 0.00000
103 Torsion 8 10 11 12 0.00852 -0.00000
104 Torsion 8 10 11 13 -179.99229 0.00000
105 Torsion 8 10 17 16 179.99215 -0.00000
106 Torsion 8 10 17 18 -0.00477 -0.00000
107 Torsion 9 8 10 11 179.99510 -0.00000
108 Torsion 9 8 10 17 -0.00473 -0.00000
109 Torsion 10 11 13 14 179.99707 -0.00000
110 Torsion 10 11 13 15 -0.00318 -0.00000
111 Torsion 10 17 16 15 0.00364 -0.00000
112 Torsion 10 17 16 24 -179.99463 0.00000
113 Torsion 10 17 18 25 -179.95405 0.00000
114 Torsion 11 10 17 16 -0.00769 -0.00000
115 Torsion 11 10 17 18 179.99539 -0.00000
116 Torsion 11 13 15 16 -0.00133 -0.00000
117 Torsion 11 13 15 23 179.99856 -0.00000
118 Torsion 12 6 5 22 -0.00458 0.00000
119 Torsion 12 11 10 17 -179.99163 0.00000
120 Torsion 12 11 13 14 -0.00367 -0.00000
121 Torsion 12 11 13 15 179.99608 -0.00000
122 Torsion 13 11 10 17 0.00756 0.00000
123 Torsion 13 15 16 17 0.00104 0.00000
124 Torsion 13 15 16 24 179.99927 -0.00000
125 Torsion 14 13 15 16 179.99842 -0.00000
126 Torsion 14 13 15 23 -0.00169 -0.00000
127 Torsion 15 16 17 18 -179.99946 -0.00000
128 Torsion 16 17 18 25 0.04899 0.00000
129 Torsion 17 16 15 23 -179.99884 0.00000
130 Torsion 18 17 16 24 0.00227 0.00000
131 Torsion 20 3 4 21 0.00457 -0.00000
132 Torsion 21 4 5 22 -0.00321 -0.00000
133 Torsion 23 15 16 24 -0.00061 -0.00000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 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
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 25
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
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: 556
number of shells: 240
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 21.0 434
C 0.70 49 21.0 434
H 0.35 45 22.0 434
Grid pruning is: on
Number of quadrature shells: 1197
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 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89945E-08
Largest S eigenvalue : 9.15343E-06
!! The overlap matrix has 11 vectors deemed linearly dependent with
eigenvalues:
5.90D-08 2.02D-07 2.72D-07 3.20D-07 1.15D-06 1.21D-06 2.39D-06 3.23D-06
3.83D-06 4.32D-06 9.15D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Time after variat. SCF: 1309.6
Time prior to 1st pass: 1309.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.08 62080388
Stack Space remaining (MW): 62.26 62255468
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -876.0221532158 -2.13D+03 1.22D-03 4.67D-02 1329.2
d= 0,ls=0.0,diis 2 -876.0275390188 -5.39D-03 1.52D-04 1.66D-03 1349.1
d= 0,ls=0.0,diis 3 -876.0274950113 4.40D-05 9.07D-05 1.97D-03 1364.7
d= 0,ls=0.0,diis 4 -876.0276734079 -1.78D-04 4.30D-05 3.08D-04 1384.7
d= 0,ls=0.0,diis 5 -876.0277022226 -2.88D-05 1.48D-05 5.03D-05 1404.2
d= 0,ls=0.0,diis 6 -876.0277080771 -5.85D-06 3.73D-06 1.68D-06 1420.2
d= 0,ls=0.0,diis 7 -876.0277082064 -1.29D-07 1.74D-06 6.56D-07 1436.2
Total DFT energy = -876.027708206382
One electron energy = -3699.451195372125
Coulomb energy = 1687.710946560168
Exchange-Corr. energy = -116.538829675173
Nuclear repulsion energy = 1252.251370280748
Numeric. integr. density = 125.999976700574
Total iterative time = 126.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.906155D+01
MO Center= -2.4D+00, 2.7D+00, -5.9D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551326 1 O s 2 0.469582 1 O s
38 -0.026062 2 C px
Vector 2 Occ=2.000000D+00 E=-1.906088D+01
MO Center= 1.6D+00, 1.8D-01, -2.8D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.551331 12 O s 299 0.469481 12 O s
307 -0.030021 12 O s 199 0.025512 8 C s
Vector 3 Occ=2.000000D+00 E=-1.901853D+01
MO Center= -2.3D+00, -2.6D+00, 7.5D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
460 0.551334 18 O s 461 0.469583 18 O s
443 -0.026547 17 C px
Vector 4 Occ=2.000000D+00 E=-1.896292D+01
MO Center= -2.5D+00, 7.0D-02, 1.1D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.551309 9 O s 218 0.469578 9 O s
200 -0.034060 8 C px
Vector 5 Occ=2.000000D+00 E=-1.889391D+01
MO Center= 3.2D+00, -2.0D+00, -4.9D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 0.551337 14 O s 353 0.469615 14 O s
335 0.026380 13 C px
Vector 6 Occ=2.000000D+00 E=-1.014871D+01
MO Center= -1.1D+00, 2.6D+00, -2.3D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.563032 2 C s 29 0.462943 2 C s
Vector 7 Occ=2.000000D+00 E=-1.013890D+01
MO Center= 9.2D-01, 1.3D+00, -1.0D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.562999 6 C s 137 0.462876 6 C s
145 -0.028474 6 C s 141 0.025447 6 C s
Vector 8 Occ=2.000000D+00 E=-1.013190D+01
MO Center= -1.2D+00, 7.4D-02, 1.1D-05, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.563094 8 C s 191 0.462759 8 C s
195 0.026069 8 C s
Vector 9 Occ=2.000000D+00 E=-1.009463D+01
MO Center= 9.9D-01, -1.0D+00, -1.3D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.562991 11 C s 272 0.462913 11 C s
280 -0.033491 11 C s 276 0.025081 11 C s
Vector 10 Occ=2.000000D+00 E=-1.009036D+01
MO Center= -9.7D-01, -2.5D+00, 4.2D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
433 0.563020 17 C s 434 0.462910 17 C s
438 0.025005 17 C s
Vector 11 Occ=2.000000D+00 E=-1.008822D+01
MO Center= 1.1D+00, 3.7D+00, 2.3D-04, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.562669 4 C s 83 0.462921 4 C s
Vector 12 Occ=2.000000D+00 E=-1.007587D+01
MO Center= -3.2D-01, 3.8D+00, 4.1D-06, r^2= 5.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.561646 3 C s 56 0.462020 3 C s
163 -0.034774 7 C s 176 -0.028895 7 C s
164 -0.028514 7 C s 257 0.026495 10 C s
Vector 13 Occ=2.000000D+00 E=-1.007574D+01
MO Center= -4.8D-01, 1.4D+00, -1.8D-04, r^2= 5.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.561821 7 C s 164 0.462017 7 C s
95 0.035985 4 C s 55 0.034753 3 C s
172 -0.033094 7 C s 56 0.028668 3 C s
168 0.026666 7 C s
Vector 14 Occ=2.000000D+00 E=-1.006846D+01
MO Center= 1.7D+00, 2.5D+00, 1.3D-04, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.562774 5 C s 110 0.462924 5 C s
Vector 15 Occ=2.000000D+00 E=-1.006776D+01
MO Center= 1.9D+00, -2.1D+00, -2.2D-04, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.563031 13 C s 326 0.462913 13 C s
286 -0.027867 11 C py
Vector 16 Occ=2.000000D+00 E=-1.005230D+01
MO Center= -4.1D-01, -1.2D+00, 1.1D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.562910 10 C s 245 0.462896 10 C s
253 -0.027113 10 C s 249 0.026244 10 C s
Vector 17 Occ=2.000000D+00 E=-1.003723D+01
MO Center= -1.0D-01, -3.5D+00, 3.3D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.562801 16 C s 407 0.462984 16 C s
176 0.027295 7 C s 257 -0.026353 10 C s
Vector 18 Occ=2.000000D+00 E=-1.001967D+01
MO Center= 1.3D+00, -3.4D+00, 2.3D-05, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
379 0.562800 15 C s 380 0.463043 15 C s
Vector 19 Occ=2.000000D+00 E=-9.866358D-01
MO Center= 1.3D+00, 2.5D-01, -2.3D-04, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 0.489242 12 O s 307 0.451241 12 O s
141 0.173467 6 C s 299 -0.172508 12 O s
276 0.140394 11 C s 298 -0.107920 12 O s
174 -0.104746 7 C py 311 0.100554 12 O s
147 0.095079 6 C py 255 0.094138 10 C py
Vector 20 Occ=2.000000D+00 E=-9.753335D-01
MO Center= -2.2D+00, 2.8D+00, -4.2D-04, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.502673 1 O s 10 0.419144 1 O s
2 -0.175434 1 O s 33 0.176299 2 C s
38 0.124348 2 C px 145 0.112403 6 C s
1 -0.109716 1 O s 173 -0.102419 7 C px
487 0.089576 19 H s 172 -0.073606 7 C s
Vector 21 Occ=2.000000D+00 E=-9.246996D-01
MO Center= -2.1D+00, -2.7D+00, 8.0D-04, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
465 0.500078 18 O s 469 0.420775 18 O s
461 -0.174608 18 O s 438 0.162151 17 C s
443 0.132134 17 C px 280 0.122342 11 C s
254 -0.116243 10 C px 460 -0.109218 18 O s
547 0.091991 25 H s 388 0.091091 15 C s
Vector 22 Occ=2.000000D+00 E=-8.966169D-01
MO Center= -2.1D+00, -9.5D-04, 1.0D-04, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.466034 9 O s 226 0.380219 9 O s
195 0.260470 8 C s 218 -0.163542 9 O s
223 0.109277 9 O px 217 -0.102353 9 O s
465 -0.100690 18 O s 191 -0.099793 8 C s
196 -0.093542 8 C px 200 0.088135 8 C px
Vector 23 Occ=2.000000D+00 E=-8.152574D-01
MO Center= 2.7D+00, -2.0D+00, -3.8D-04, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 0.458777 14 O s 361 0.378415 14 O s
330 0.267478 13 C s 353 -0.161236 14 O s
326 -0.102678 13 C s 352 -0.100943 14 O s
358 -0.100398 14 O px 331 0.080225 13 C px
335 -0.080361 13 C px 253 0.072173 10 C s
Vector 24 Occ=2.000000D+00 E=-7.598269D-01
MO Center= 3.8D-01, 2.5D+00, -1.9D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.225199 4 C s 114 0.206977 5 C s
60 0.202646 3 C s 141 0.182426 6 C s
168 0.179530 7 C s 33 0.169471 2 C s
172 0.135014 7 C s 118 0.120356 5 C s
64 0.115553 3 C s 307 -0.102797 12 O s
Vector 25 Occ=2.000000D+00 E=-7.059551D-01
MO Center= 1.0D-01, -1.7D+00, 1.1D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.258318 10 C s 438 0.193303 17 C s
276 0.189990 11 C s 411 0.187061 16 C s
280 0.145211 11 C s 253 0.141272 10 C s
384 0.140817 15 C s 357 -0.120019 14 O s
361 -0.114798 14 O s 442 0.101593 17 C s
Vector 26 Occ=2.000000D+00 E=-6.693443D-01
MO Center= 1.1D-01, 1.9D+00, -1.7D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.293459 7 C s 87 -0.246946 4 C s
60 -0.160086 3 C s 172 0.153526 7 C s
95 -0.135975 4 C s 141 0.135518 6 C s
114 -0.119822 5 C s 164 -0.112884 7 C s
91 -0.102569 4 C s 222 -0.103080 9 O s
Vector 27 Occ=2.000000D+00 E=-6.553096D-01
MO Center= 4.1D-01, 1.3D+00, -2.3D-05, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.223575 3 C s 114 -0.220410 5 C s
141 -0.220335 6 C s 33 0.195017 2 C s
411 -0.140412 16 C s 145 -0.131781 6 C s
276 0.124225 11 C s 305 -0.119652 12 O py
118 -0.105213 5 C s 64 0.101052 3 C s
Vector 28 Occ=2.000000D+00 E=-6.236075D-01
MO Center= 1.0D-01, -9.2D-01, 8.1D-05, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 -0.234837 16 C s 249 0.226990 10 C s
384 -0.212165 15 C s 33 -0.154665 2 C s
415 -0.137550 16 C s 276 0.120149 11 C s
114 0.118348 5 C s 87 0.115332 4 C s
253 0.111855 10 C s 195 0.104974 8 C s
Vector 29 Occ=2.000000D+00 E=-5.814584D-01
MO Center= 3.6D-01, -6.3D-01, 5.6D-05, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
438 0.218290 17 C s 276 -0.193834 11 C s
60 0.151896 3 C s 330 -0.151216 13 C s
384 -0.144748 15 C s 357 0.138400 14 O s
361 0.132539 14 O s 249 0.122779 10 C s
305 0.122636 12 O py 172 -0.116893 7 C s
Vector 30 Occ=2.000000D+00 E=-5.442110D-01
MO Center= -2.8D-01, 1.0D+00, -3.7D-05, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.201586 2 C s 114 0.154844 5 C s
384 -0.148704 15 C s 195 -0.140810 8 C s
438 0.137859 17 C s 60 -0.116318 3 C s
95 0.116708 4 C s 118 0.111456 5 C s
7 0.106817 1 O px 170 0.105617 7 C py
Vector 31 Occ=2.000000D+00 E=-5.346481D-01
MO Center= 3.2D-01, 2.8D-01, 5.6D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.188825 4 C s 411 0.177359 16 C s
141 -0.148720 6 C s 330 -0.134431 13 C s
168 0.117492 7 C s 257 0.116354 10 C s
60 -0.114351 3 C s 91 0.114615 4 C s
176 -0.113269 7 C s 68 0.098970 3 C s
Vector 32 Occ=2.000000D+00 E=-5.053052D-01
MO Center= -4.2D-01, 9.0D-01, -1.3D-04, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.147848 1 O px 173 -0.146609 7 C px
384 0.141953 15 C s 195 0.125227 8 C s
8 -0.124295 1 O py 11 0.112355 1 O px
305 0.112132 12 O py 69 -0.110719 3 C px
169 -0.108695 7 C px 34 -0.106008 2 C px
Vector 33 Occ=2.000000D+00 E=-4.745568D-01
MO Center= -2.0D-01, -5.6D-01, 2.4D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 0.163152 16 C s 415 0.147831 16 C s
114 0.142967 5 C s 438 -0.142352 17 C s
330 -0.130607 13 C s 87 -0.125733 4 C s
467 -0.118976 18 O py 338 -0.108421 13 C s
195 0.103496 8 C s 95 -0.101527 4 C s
Vector 34 Occ=2.000000D+00 E=-4.566341D-01
MO Center= -3.1D-01, -5.9D-01, 1.6D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 0.193324 10 C px 384 -0.143268 15 C s
145 0.141999 6 C s 257 0.130075 10 C s
250 0.125104 10 C px 467 -0.124002 18 O py
195 -0.121858 8 C s 305 0.121148 12 O py
176 -0.120338 7 C s 415 0.119270 16 C s
Vector 35 Occ=2.000000D+00 E=-4.341392D-01
MO Center= 1.9D-01, 2.0D-01, 2.2D-06, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.152329 8 C s 330 0.147496 13 C s
286 0.138008 11 C py 176 -0.135231 7 C s
249 -0.128908 10 C s 257 0.128639 10 C s
197 0.110595 8 C py 384 -0.104913 15 C s
170 -0.100620 7 C py 334 0.096003 13 C s
Vector 36 Occ=2.000000D+00 E=-4.107637D-01
MO Center= -8.2D-01, 1.1D+00, -5.2D-06, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.152234 1 O px 141 0.151228 6 C s
34 -0.150295 2 C px 95 0.137120 4 C s
169 0.123273 7 C px 303 -0.108708 12 O s
11 0.107867 1 O px 30 -0.104389 2 C px
3 0.103841 1 O px 307 -0.104236 12 O s
Vector 37 Occ=2.000000D+00 E=-3.992364D-01
MO Center= 4.5D-01, 2.2D+00, 1.0D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.215348 4 C s 88 -0.173633 4 C px
61 0.138387 3 C px 143 0.131884 6 C py
10 0.129331 1 O s 84 -0.123938 4 C px
116 -0.123884 5 C py 149 -0.116444 6 C s
8 -0.109746 1 O py 43 -0.107766 2 C py
Vector 38 Occ=2.000000D+00 E=-3.781408D-01
MO Center= 1.5D-01, 1.0D+00, 3.1D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.151093 13 C s 62 -0.130913 3 C py
195 0.129855 8 C s 35 0.117501 2 C py
498 -0.111133 20 H s 115 -0.103310 5 C px
89 -0.096979 4 C py 168 -0.096907 7 C s
518 -0.096241 22 H s 7 0.093731 1 O px
Vector 39 Occ=2.000000D+00 E=-3.648180D-01
MO Center= -3.8D-01, -1.1D-01, 1.7D-04, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.154299 10 C px 466 0.139118 18 O px
277 -0.128561 11 C px 276 0.118420 11 C s
439 -0.112134 17 C px 95 0.106840 4 C s
246 0.105137 10 C px 470 0.104535 18 O px
169 -0.102836 7 C px 142 0.098276 6 C px
Vector 40 Occ=2.000000D+00 E=-3.568080D-01
MO Center= 2.8D-01, -8.2D-01, 1.5D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
413 0.144941 16 C py 438 0.134681 17 C s
538 -0.125924 24 H s 280 -0.123401 11 C s
332 -0.115740 13 C py 89 -0.114306 4 C py
205 0.106700 8 C py 508 -0.107110 21 H s
278 0.105628 11 C py 409 0.101873 16 C py
Vector 41 Occ=2.000000D+00 E=-3.487087D-01
MO Center= 5.3D-01, 8.3D-01, -2.0D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.246647 12 O pz 310 0.212794 12 O pz
302 0.167457 12 O pz 144 0.164154 6 C pz
179 -0.123778 7 C pz 171 0.111477 7 C pz
140 0.107527 6 C pz 279 0.106265 11 C pz
36 0.102172 2 C pz 9 0.097445 1 O pz
Vector 42 Occ=2.000000D+00 E=-3.368324D-01
MO Center= 8.4D-02, -1.4D+00, 1.5D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 0.169726 15 C px 412 -0.156488 16 C px
469 -0.148237 18 O s 197 -0.124442 8 C py
381 0.120751 15 C px 467 -0.117186 18 O py
95 -0.114272 4 C s 465 -0.113798 18 O s
408 -0.112037 16 C px 170 0.107472 7 C py
Vector 43 Occ=2.000000D+00 E=-3.159829D-01
MO Center= -1.8D-01, 1.3D+00, -5.4D-04, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.229964 4 C s 10 0.179948 1 O s
8 -0.160910 1 O py 115 0.135832 5 C px
43 -0.133618 2 C py 6 0.118317 1 O s
12 -0.115956 1 O py 4 -0.112854 1 O py
143 -0.113166 6 C py 518 0.109766 22 H s
Vector 44 Occ=2.000000D+00 E=-3.131959D-01
MO Center= -9.6D-01, 2.0D+00, 5.8D-05, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.275711 1 O pz 13 0.238501 1 O pz
5 0.188049 1 O pz 36 0.186577 2 C pz
306 -0.177772 12 O pz 310 -0.153702 12 O pz
32 0.121839 2 C pz 302 -0.120455 12 O pz
40 0.106059 2 C pz 63 0.092659 3 C pz
Vector 45 Occ=2.000000D+00 E=-2.977513D-01
MO Center= 3.0D-01, -2.1D-01, 1.5D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
413 0.130798 16 C py 89 0.122803 4 C py
226 -0.122405 9 O s 95 -0.121484 4 C s
116 -0.117444 5 C py 538 -0.116615 24 H s
223 0.115218 9 O px 385 -0.094675 15 C px
115 0.093316 5 C px 304 -0.093616 12 O px
Vector 46 Occ=2.000000D+00 E=-2.931786D-01
MO Center= -1.2D+00, 8.7D-01, 2.1D-05, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -0.275191 9 O s 223 0.258051 9 O px
196 -0.192268 8 C px 219 0.184236 9 O px
222 -0.175675 9 O s 227 0.168348 9 O px
304 -0.137216 12 O px 192 -0.131985 8 C px
200 -0.129888 8 C px 95 0.120032 4 C s
Vector 47 Occ=2.000000D+00 E=-2.850781D-01
MO Center= 2.9D-01, 1.2D-01, 3.5D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.134152 10 C py 115 -0.124089 5 C px
95 0.122763 4 C s 386 0.122578 15 C py
528 -0.104979 23 H s 498 0.104195 20 H s
88 0.103481 4 C px 440 -0.101709 17 C py
518 -0.098917 22 H s 205 -0.096790 8 C py
Vector 48 Occ=2.000000D+00 E=-2.803130D-01
MO Center= -1.1D+00, -1.4D+00, 2.3D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
468 0.215364 18 O pz 472 0.189153 18 O pz
441 0.170003 17 C pz 464 0.147407 18 O pz
198 0.137402 8 C pz 225 0.137892 9 O pz
252 0.122068 10 C pz 229 0.119497 9 O pz
437 0.110301 17 C pz 306 -0.109668 12 O pz
Vector 49 Occ=2.000000D+00 E=-2.714897D-01
MO Center= -8.6D-01, 1.3D+00, -1.1D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.186516 1 O py 10 -0.185607 1 O s
7 0.151163 1 O px 12 0.137614 1 O py
4 0.130425 1 O py 11 0.129211 1 O px
61 0.126957 3 C px 35 -0.123919 2 C py
88 -0.117896 4 C px 176 0.113322 7 C s
Vector 50 Occ=2.000000D+00 E=-2.580016D-01
MO Center= -3.2D-01, -5.8D-01, 1.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.171485 18 O px 469 -0.165898 18 O s
467 -0.149043 18 O py 95 -0.147246 4 C s
470 0.143508 18 O px 462 0.118692 18 O px
471 -0.109189 18 O py 361 0.106762 14 O s
463 -0.104481 18 O py 465 -0.103204 18 O s
Vector 51 Occ=2.000000D+00 E=-2.519738D-01
MO Center= -1.4D+00, -3.5D-01, 7.5D-05, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 0.227015 9 O pz 198 0.199137 8 C pz
229 0.188141 9 O pz 468 -0.157204 18 O pz
221 0.154299 9 O pz 9 -0.141565 1 O pz
472 -0.134357 18 O pz 194 0.133091 8 C pz
202 0.124736 8 C pz 13 -0.122145 1 O pz
Vector 52 Occ=2.000000D+00 E=-2.412901D-01
MO Center= 1.1D+00, -1.0D+00, -4.2D-05, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 0.225224 12 O px 308 0.192214 12 O px
358 0.166933 14 O px 307 0.161931 12 O s
300 0.156291 12 O px 281 -0.135981 11 C px
95 0.133076 4 C s 361 0.129301 14 O s
362 0.125204 14 O px 151 -0.124379 6 C py
Vector 53 Occ=2.000000D+00 E=-2.394009D-01
MO Center= -2.4D-02, 1.4D+00, 4.5D-05, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 -0.175946 4 C pz 9 0.172587 1 O pz
468 -0.157076 18 O pz 13 0.156219 1 O pz
117 -0.155352 5 C pz 472 -0.138556 18 O pz
94 -0.131360 4 C pz 63 -0.119061 3 C pz
5 0.118112 1 O pz 86 -0.114733 4 C pz
Vector 54 Occ=2.000000D+00 E=-2.263564D-01
MO Center= 2.1D-01, -2.4D+00, 1.7D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 0.157159 17 C py 386 0.141330 15 C py
413 -0.132859 16 C py 469 -0.131901 18 O s
95 -0.129254 4 C s 358 0.123703 14 O px
528 -0.122532 23 H s 467 -0.120772 18 O py
444 0.119700 17 C py 436 0.109736 17 C py
Vector 55 Occ=2.000000D+00 E=-2.154094D-01
MO Center= 1.6D+00, -1.6D+00, -1.9D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 0.221747 14 O px 361 0.209279 14 O s
331 -0.169362 13 C px 304 -0.159111 12 O px
354 0.157687 14 O px 362 0.151364 14 O px
308 -0.133171 12 O px 357 0.130051 14 O s
277 0.123618 11 C px 307 -0.119255 12 O s
Vector 56 Occ=2.000000D+00 E=-2.108488D-01
MO Center= 9.9D-01, -1.0D+00, 9.0D-06, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 0.194356 13 C pz 360 0.168199 14 O pz
468 -0.159513 18 O pz 364 0.145461 14 O pz
472 -0.143654 18 O pz 329 0.127931 13 C pz
387 0.128059 15 C pz 306 -0.123510 12 O pz
337 0.119513 13 C pz 356 0.115387 14 O pz
Vector 57 Occ=2.000000D+00 E=-1.495542D-01
MO Center= 5.9D-01, 2.9D-01, -7.1D-05, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.184242 7 C pz 360 0.166601 14 O pz
175 0.147114 7 C pz 364 0.146996 14 O pz
144 0.144883 6 C pz 252 -0.138693 10 C pz
90 -0.130013 4 C pz 167 0.119499 7 C pz
148 0.117540 6 C pz 63 -0.116225 3 C pz
Vector 58 Occ=2.000000D+00 E=-1.477044D-01
MO Center= -2.1D-01, -9.0D-01, 8.2D-05, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
468 0.170275 18 O pz 225 0.163043 9 O pz
472 0.160526 18 O pz 229 0.147975 9 O pz
360 0.148148 14 O pz 171 -0.145900 7 C pz
414 -0.145256 16 C pz 364 0.132904 14 O pz
175 -0.118590 7 C pz 418 -0.118344 16 C pz
Vector 59 Occ=2.000000D+00 E=-1.359939D-01
MO Center= -1.1D-01, 1.3D+00, -3.2D-05, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.189093 5 C pz 9 0.175002 1 O pz
121 0.171161 5 C pz 13 0.169761 1 O pz
36 -0.158759 2 C pz 63 -0.158299 3 C pz
67 -0.147481 3 C pz 40 -0.139230 2 C pz
113 0.125223 5 C pz 414 0.121640 16 C pz
Vector 60 Occ=2.000000D+00 E=-1.167261D-01
MO Center= -1.8D+00, -6.6D-03, 6.6D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.382875 9 O py 228 0.368460 9 O py
220 0.267616 9 O py 201 -0.207948 8 C py
257 0.207586 10 C s 205 0.196905 8 C py
176 -0.187340 7 C s 446 0.185007 17 C s
151 0.167689 6 C py 286 0.134721 11 C py
Vector 61 Occ=2.000000D+00 E=-1.078991D-01
MO Center= 1.3D-01, -7.6D-01, 4.2D-05, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 0.190843 10 C pz 414 -0.162316 16 C pz
256 0.159649 10 C pz 306 -0.159900 12 O pz
310 -0.155144 12 O pz 418 -0.146689 16 C pz
225 -0.144200 9 O pz 387 -0.144736 15 C pz
229 -0.134563 9 O pz 260 0.132031 10 C pz
Vector 62 Occ=2.000000D+00 E=-7.012005D-02
MO Center= 2.7D+00, -2.0D+00, -4.0D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.387703 14 O py 363 0.374827 14 O py
355 0.271220 14 O py 392 0.265243 15 C s
284 -0.248685 11 C s 340 0.243925 13 C py
336 -0.186106 13 C py 95 0.176028 4 C s
124 -0.172635 5 C py 393 0.155272 15 C px
Vector 63 Occ=2.000000D+00 E=-2.653299D-02
MO Center= 1.1D+00, -2.1D+00, -3.8D-05, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.266721 11 C pz 360 -0.245277 14 O pz
364 -0.237092 14 O pz 445 -0.211512 17 C pz
395 0.202308 15 C pz 441 -0.194942 17 C pz
283 0.183572 11 C pz 341 -0.183167 13 C pz
260 -0.179424 10 C pz 391 0.176525 15 C pz
Vector 64 Occ=0.000000D+00 E= 5.954611D-02
MO Center= -1.6D-01, 1.3D+00, 4.8D-05, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.373629 4 C pz 125 -0.262423 5 C pz
94 0.254539 4 C pz 202 0.234145 8 C pz
40 -0.228460 2 C pz 44 -0.218581 2 C pz
206 0.202444 8 C pz 121 -0.188621 5 C pz
90 0.185497 4 C pz 229 -0.183079 9 O pz
Vector 65 Occ=0.000000D+00 E= 6.156483D-02
MO Center= -1.5D+00, 5.5D+00, 3.3D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
500 3.521519 20 H s 95 -2.723220 4 C s
70 -2.106674 3 C py 68 -1.713605 3 C s
392 -1.691525 15 C s 178 -1.652455 7 C py
510 1.604057 21 H s 69 1.568033 3 C px
151 -1.373974 6 C py 286 -1.161028 11 C py
Vector 66 Occ=0.000000D+00 E= 8.013660D-02
MO Center= 7.4D-01, 5.2D+00, 7.5D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 5.373208 21 H s 97 -4.003959 4 C py
257 -3.021975 10 C s 151 -2.538718 6 C py
205 -2.508936 8 C py 96 -2.381374 4 C px
176 2.361189 7 C s 446 -1.962960 17 C s
42 -1.623642 2 C px 68 -1.590379 3 C s
Vector 67 Occ=0.000000D+00 E= 8.546175D-02
MO Center= -2.1D+00, -5.2D+00, 1.8D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
540 3.912055 24 H s 421 3.119391 16 C py
419 -1.874233 16 C s 286 1.684073 11 C py
259 1.659262 10 C py 68 -1.575714 3 C s
393 -1.423892 15 C px 446 -1.420795 17 C s
550 1.295770 25 H s 96 -1.195214 4 C px
Vector 68 Occ=0.000000D+00 E= 8.814066D-02
MO Center= 1.6D-01, 1.6D+00, -4.5D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.780841 3 C pz 152 0.507068 6 C pz
179 -0.472688 7 C pz 98 -0.446488 4 C pz
148 0.309188 6 C pz 67 0.275225 3 C pz
395 0.246363 15 C pz 40 -0.239681 2 C pz
44 -0.240180 2 C pz 144 0.223795 6 C pz
Vector 69 Occ=0.000000D+00 E= 1.050341D-01
MO Center= 9.2D-01, 4.3D+00, 4.6D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
500 6.442095 20 H s 520 -4.873895 22 H s
123 4.741312 5 C px 70 -4.573473 3 C py
177 3.164144 7 C px 69 2.837600 3 C px
151 2.577609 6 C py 42 -2.457404 2 C px
393 2.335411 15 C px 490 -2.317333 19 H s
Vector 70 Occ=0.000000D+00 E= 1.116224D-01
MO Center= 3.1D-01, -5.3D+00, 6.8D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
530 5.256433 23 H s 176 -4.326577 7 C s
419 -3.392645 16 C s 394 3.324417 15 C py
393 -3.074484 15 C px 257 3.045710 10 C s
259 2.836617 10 C py 286 2.690743 11 C py
540 2.618876 24 H s 205 2.370659 8 C py
Vector 71 Occ=0.000000D+00 E= 1.143973D-01
MO Center= 3.2D-01, 6.4D-01, -9.6D-05, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.771931 5 C pz 152 -0.490530 6 C pz
98 -0.485595 4 C pz 260 0.467459 10 C pz
287 -0.293744 11 C pz 40 0.289270 2 C pz
395 0.264588 15 C pz 121 0.232842 5 C pz
283 -0.219718 11 C pz 148 -0.214953 6 C pz
Vector 72 Occ=0.000000D+00 E= 1.276898D-01
MO Center= 1.0D+00, 3.4D+00, -3.7D-04, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 10.681048 4 C s 149 -7.290947 6 C s
510 7.068622 21 H s 500 -6.548329 20 H s
392 6.079052 15 C s 520 -5.839924 22 H s
97 -5.783454 4 C py 123 5.013592 5 C px
43 -4.502629 2 C py 69 -3.653160 3 C px
Vector 73 Occ=0.000000D+00 E= 1.352854D-01
MO Center= 4.5D-01, 9.9D-01, 1.1D-03, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 4.112460 4 C s 97 -4.012634 4 C py
510 3.968313 21 H s 520 -3.712661 22 H s
151 -3.415874 6 C py 530 3.385239 23 H s
540 -3.236772 24 H s 42 -2.880454 2 C px
123 2.623072 5 C px 394 2.562354 15 C py
Vector 74 Occ=0.000000D+00 E= 1.393667D-01
MO Center= 7.6D-02, 2.4D+00, -5.9D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.969634 8 C pz 260 -1.681272 10 C pz
179 -1.549533 7 C pz 287 1.251649 11 C pz
71 0.915590 3 C pz 125 0.578098 5 C pz
341 -0.440421 13 C pz 422 0.425540 16 C pz
233 -0.366715 9 O pz 44 0.342491 2 C pz
Vector 75 Occ=0.000000D+00 E= 1.404358D-01
MO Center= 1.7D-01, -3.4D+00, 6.2D-03, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
540 -7.767588 24 H s 530 7.077924 23 H s
394 6.280517 15 C py 176 -6.052835 7 C s
421 -6.034382 16 C py 257 5.951890 10 C s
95 5.763038 4 C s 149 -5.788713 6 C s
286 5.571299 11 C py 41 -5.175630 2 C s
Vector 76 Occ=0.000000D+00 E= 1.501091D-01
MO Center= 2.7D-01, -8.4D-01, -3.3D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 1.334476 16 C pz 98 -0.931325 4 C pz
395 -0.706660 15 C pz 449 -0.577369 17 C pz
44 -0.390114 2 C pz 152 0.380379 6 C pz
287 -0.376458 11 C pz 71 0.367367 3 C pz
341 0.349671 13 C pz 445 -0.335600 17 C pz
Vector 77 Occ=0.000000D+00 E= 1.640438D-01
MO Center= -1.0D+00, 4.0D-01, -1.4D-03, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 11.838375 4 C s 257 -7.841397 10 C s
151 -7.788254 6 C py 176 7.544749 7 C s
286 -6.929442 11 C py 420 -6.469333 16 C px
448 6.232981 17 C py 446 -6.199368 17 C s
284 -6.062659 11 C s 540 -4.356680 24 H s
Vector 78 Occ=0.000000D+00 E= 1.676452D-01
MO Center= -1.5D+00, 3.9D+00, -2.1D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 17.210932 4 C s 69 -12.552083 3 C px
286 9.326845 11 C py 149 -8.870119 6 C s
151 8.451369 6 C py 500 -7.687790 20 H s
41 -6.548328 2 C s 392 6.511546 15 C s
43 -6.360917 2 C py 70 4.120014 3 C py
Vector 79 Occ=0.000000D+00 E= 1.696542D-01
MO Center= -5.0D-01, -9.4D-01, 4.6D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.643474 7 C pz 152 -2.284554 6 C pz
260 2.231026 10 C pz 206 -2.218532 8 C pz
44 -1.833958 2 C pz 71 1.721655 3 C pz
449 -1.527518 17 C pz 125 1.464040 5 C pz
98 -1.123524 4 C pz 395 -0.714924 15 C pz
Vector 80 Occ=0.000000D+00 E= 1.752981D-01
MO Center= 3.6D-02, 1.3D+00, 2.7D-03, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.741023 3 C s 95 -7.642190 4 C s
257 7.046263 10 C s 96 6.188219 4 C px
510 -6.190669 21 H s 420 5.993513 16 C px
340 5.962621 13 C py 205 5.912045 8 C py
446 5.941173 17 C s 177 5.878603 7 C px
Vector 81 Occ=0.000000D+00 E= 1.769609D-01
MO Center= -4.3D-02, 2.4D+00, -2.7D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.776199 7 C pz 44 -2.436396 2 C pz
152 -1.590860 6 C pz 206 -1.067019 8 C pz
98 1.048305 4 C pz 125 0.682369 5 C pz
422 0.417032 16 C pz 287 0.262104 11 C pz
17 0.234582 1 O pz 121 -0.225629 5 C pz
Vector 82 Occ=0.000000D+00 E= 1.824833D-01
MO Center= 5.3D-01, 1.1D+00, 8.6D-05, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 5.583908 8 C py 500 4.508321 20 H s
70 -4.155413 3 C py 176 -4.004996 7 C s
446 3.996502 17 C s 258 -3.426696 10 C px
421 -3.417290 16 C py 257 3.342491 10 C s
339 -3.345476 13 C px 540 -2.971812 24 H s
Vector 83 Occ=0.000000D+00 E= 1.854439D-01
MO Center= 1.1D+00, 8.3D-01, -1.0D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.918604 5 C pz 179 1.137374 7 C pz
98 -1.108816 4 C pz 152 -0.984960 6 C pz
395 -0.753783 15 C pz 449 0.731496 17 C pz
287 0.656493 11 C pz 341 0.657320 13 C pz
260 -0.560114 10 C pz 44 -0.483732 2 C pz
Vector 84 Occ=0.000000D+00 E= 1.873248D-01
MO Center= 2.3D-01, 2.9D+00, 6.9D-04, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 7.692461 16 C s 338 -7.531399 13 C s
97 -6.943988 4 C py 510 6.881517 21 H s
257 -6.575462 10 C s 176 5.737557 7 C s
205 -5.721831 8 C py 150 -5.490737 6 C px
42 -5.306424 2 C px 258 5.091650 10 C px
Vector 85 Occ=0.000000D+00 E= 1.939094D-01
MO Center= -1.4D+00, -2.8D+00, 1.4D-03, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 7.231106 11 C py 68 -6.262761 3 C s
122 5.349363 5 C s 69 -4.975402 3 C px
540 4.686217 24 H s 41 -4.451874 2 C s
421 4.425090 16 C py 285 4.380759 11 C px
392 -3.912933 15 C s 151 3.854244 6 C py
Vector 86 Occ=0.000000D+00 E= 1.957198D-01
MO Center= -2.9D-01, -9.2D-01, -4.9D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.290082 2 C pz 179 -2.614280 7 C pz
71 -2.486190 3 C pz 260 2.410616 10 C pz
152 1.944967 6 C pz 449 -1.877181 17 C pz
98 1.076946 4 C pz 287 -1.043025 11 C pz
125 -0.843408 5 C pz 17 -0.318254 1 O pz
Vector 87 Occ=0.000000D+00 E= 2.042388D-01
MO Center= 5.2D-01, -1.6D+00, 7.6D-04, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 3.946186 10 C pz 449 -3.209889 17 C pz
287 -2.948419 11 C pz 341 2.323416 13 C pz
98 -1.700090 4 C pz 206 -1.584872 8 C pz
71 1.562578 3 C pz 422 1.541208 16 C pz
44 -0.734839 2 C pz 152 0.664114 6 C pz
Vector 88 Occ=0.000000D+00 E= 2.052400D-01
MO Center= 1.2D+00, 9.2D-01, -8.3D-04, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 14.402645 4 C s 420 -8.996928 16 C px
69 -8.858640 3 C px 500 -8.549004 20 H s
43 -8.056576 2 C py 70 8.072476 3 C py
448 7.460883 17 C py 205 -7.207524 8 C py
257 -6.875259 10 C s 446 -6.404418 17 C s
Vector 89 Occ=0.000000D+00 E= 2.095438D-01
MO Center= 9.9D-01, 1.6D-01, 6.9D-04, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 9.728692 4 C s 123 7.687424 5 C px
177 7.572178 7 C px 520 -6.998055 22 H s
70 -6.358010 3 C py 421 -5.681883 16 C py
500 5.655393 20 H s 124 -5.400877 5 C py
540 -5.199791 24 H s 447 4.543784 17 C px
Vector 90 Occ=0.000000D+00 E= 2.151241D-01
MO Center= 1.2D+00, 7.9D-01, -1.4D-04, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 11.317782 6 C py 95 -7.054441 4 C s
446 6.689990 17 C s 123 6.389337 5 C px
420 5.876123 16 C px 70 -5.540692 3 C py
42 -5.425678 2 C px 393 5.389137 15 C px
97 5.218777 4 C py 69 4.913771 3 C px
Vector 91 Occ=0.000000D+00 E= 2.178310D-01
MO Center= -9.8D-02, -8.2D-01, 4.4D-04, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 20.279994 4 C s 419 9.985592 16 C s
176 9.917997 7 C s 258 9.851412 10 C px
178 -8.178259 7 C py 257 -7.991895 10 C s
149 -7.681042 6 C s 338 -7.429152 13 C s
124 -7.287182 5 C py 259 -6.744807 10 C py
Vector 92 Occ=0.000000D+00 E= 2.221641D-01
MO Center= 4.8D-01, -2.1D+00, -2.4D-04, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 23.857087 4 C s 149 -13.952791 6 C s
392 10.314854 15 C s 124 -8.440254 5 C py
284 -7.448849 11 C s 43 -7.266083 2 C py
203 -6.978091 8 C s 41 -6.093087 2 C s
530 5.380547 23 H s 97 -5.303260 4 C py
Vector 93 Occ=0.000000D+00 E= 2.234147D-01
MO Center= -3.8D-02, 6.0D-02, 3.7D-04, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.537897 2 C pz 71 -3.495130 3 C pz
179 -3.456917 7 C pz 449 -3.095431 17 C pz
422 2.298301 16 C pz 260 2.072353 10 C pz
98 1.432717 4 C pz 341 -0.939362 13 C pz
287 -0.552575 11 C pz 152 0.414445 6 C pz
Vector 94 Occ=0.000000D+00 E= 2.289356D-01
MO Center= 7.0D-01, 1.5D+00, -9.8D-05, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 26.046749 4 C s 392 16.539052 15 C s
149 -14.623675 6 C s 97 -13.200190 4 C py
43 -12.859799 2 C py 123 10.528458 5 C px
177 9.876646 7 C px 203 -9.521643 8 C s
68 8.494808 3 C s 420 -8.270513 16 C px
Vector 95 Occ=0.000000D+00 E= 2.358422D-01
MO Center= 9.0D-01, 1.4D+00, 4.0D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -4.888597 5 C pz 98 4.612566 4 C pz
152 4.055184 6 C pz 260 3.984647 10 C pz
71 -3.771229 3 C pz 287 -3.130805 11 C pz
44 2.882249 2 C pz 449 -2.397389 17 C pz
179 -2.048393 7 C pz 341 1.810893 13 C pz
Vector 96 Occ=0.000000D+00 E= 2.415617D-01
MO Center= 1.6D-01, -9.8D-01, -6.0D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 3.686357 16 C pz 260 3.470912 10 C pz
395 -3.201602 15 C pz 449 -3.008338 17 C pz
206 -2.621980 8 C pz 287 -1.668812 11 C pz
341 1.441360 13 C pz 179 1.415721 7 C pz
98 -0.993901 4 C pz 152 0.791031 6 C pz
Vector 97 Occ=0.000000D+00 E= 2.445310D-01
MO Center= 5.5D-01, 1.3D+00, 3.2D-04, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.485775 3 C s 122 -15.139032 5 C s
95 -14.870040 4 C s 257 13.566372 10 C s
96 11.929811 4 C px 176 -10.923793 7 C s
205 10.902265 8 C py 178 9.078875 7 C py
177 8.857833 7 C px 285 -8.595487 11 C px
Vector 98 Occ=0.000000D+00 E= 2.462825D-01
MO Center= 2.2D-01, 1.7D+00, 6.2D-04, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 20.995316 3 C s 122 -17.077063 5 C s
205 11.915840 8 C py 257 10.735439 10 C s
392 9.941750 15 C s 340 9.706811 13 C py
97 -9.190048 4 C py 149 -8.790318 6 C s
176 -8.678743 7 C s 258 -8.249667 10 C px
Vector 99 Occ=0.000000D+00 E= 2.540439D-01
MO Center= 1.2D+00, -8.0D-01, -9.7D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 5.933073 7 C pz 341 -5.815100 13 C pz
395 4.684010 15 C pz 287 4.277578 11 C pz
44 -4.007501 2 C pz 152 -3.741553 6 C pz
422 -3.181239 16 C pz 71 2.754485 3 C pz
98 -2.403093 4 C pz 125 2.347299 5 C pz
Vector 100 Occ=0.000000D+00 E= 2.578326D-01
MO Center= 1.3D+00, -4.5D+00, 1.6D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 15.880403 15 C py 421 -14.435551 16 C py
286 12.824092 11 C py 530 11.927354 23 H s
540 -10.653506 24 H s 446 7.805686 17 C s
41 -7.496940 2 C s 176 -7.444951 7 C s
151 7.302341 6 C py 392 -6.993229 15 C s
Vector 101 Occ=0.000000D+00 E= 2.612937D-01
MO Center= 6.8D-01, 5.5D-01, -1.9D-04, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 40.968756 4 C s 149 -22.055992 6 C s
41 -20.610986 2 C s 392 18.173848 15 C s
176 -16.661406 7 C s 69 -16.554045 3 C px
338 15.801116 13 C s 419 -14.709838 16 C s
43 -13.966390 2 C py 257 10.930293 10 C s
Vector 102 Occ=0.000000D+00 E= 2.667802D-01
MO Center= 2.8D-01, 3.6D-01, -7.3D-04, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 18.142010 4 C s 448 9.301995 17 C py
178 -8.626849 7 C py 68 -7.555974 3 C s
69 -7.335784 3 C px 259 -7.235135 10 C py
285 6.971536 11 C px 122 6.605701 5 C s
150 -6.413756 6 C px 96 -6.329049 4 C px
Vector 103 Occ=0.000000D+00 E= 2.739808D-01
MO Center= 4.5D-01, -4.2D-01, -3.5D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -15.249475 16 C s 149 14.067090 6 C s
286 -14.114728 11 C py 151 -12.138667 6 C py
338 11.626988 13 C s 95 -10.486432 4 C s
393 -10.069713 15 C px 394 -9.281763 15 C py
124 7.822683 5 C py 446 -7.113371 17 C s
Vector 104 Occ=0.000000D+00 E= 2.806007D-01
MO Center= 4.7D-01, -1.1D+00, -1.4D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 22.953315 3 C s 122 -19.283417 5 C s
284 -17.231074 11 C s 340 16.327900 13 C py
392 14.630830 15 C s 96 14.195730 4 C px
97 -11.993243 4 C py 151 -10.976082 6 C py
124 -10.883208 5 C py 286 -10.658763 11 C py
Vector 105 Occ=0.000000D+00 E= 2.822961D-01
MO Center= -1.1D-01, 1.4D-01, -5.3D-03, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 41.356991 4 C s 338 27.779390 13 C s
419 -25.216108 16 C s 43 -22.433129 2 C py
69 -22.073750 3 C px 41 -20.304282 2 C s
393 -20.160436 15 C px 420 -18.301846 16 C px
149 -15.698936 6 C s 392 15.752432 15 C s
Vector 106 Occ=0.000000D+00 E= 2.838001D-01
MO Center= -2.5D-01, -6.7D-01, 7.6D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 4.442107 17 C pz 179 3.228820 7 C pz
422 -3.006004 16 C pz 206 -2.575160 8 C pz
260 -1.930990 10 C pz 287 -1.835229 11 C pz
395 1.140752 15 C pz 341 1.119627 13 C pz
71 -0.778196 3 C pz 125 -0.717966 5 C pz
Vector 107 Occ=0.000000D+00 E= 2.877470D-01
MO Center= 3.3D-01, 2.6D-02, 2.0D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 3.546479 16 C pz 395 -3.405829 15 C pz
152 3.309568 6 C pz 341 3.271953 13 C pz
287 -3.028172 11 C pz 125 -2.886362 5 C pz
449 -2.489401 17 C pz 98 1.910658 4 C pz
206 1.695631 8 C pz 179 -1.227349 7 C pz
Vector 108 Occ=0.000000D+00 E= 2.900321D-01
MO Center= -8.7D-02, -4.0D-01, -6.2D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 6.515033 10 C pz 206 -5.631518 8 C pz
179 3.810501 7 C pz 152 -3.330580 6 C pz
287 -2.707804 11 C pz 341 1.756988 13 C pz
71 -1.643162 3 C pz 395 -1.641017 15 C pz
44 1.226939 2 C pz 125 1.109376 5 C pz
Vector 109 Occ=0.000000D+00 E= 2.954952D-01
MO Center= -3.8D-01, 7.0D-01, 3.0D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 12.700425 4 C s 257 -12.208887 10 C s
68 -10.460421 3 C s 176 10.252427 7 C s
420 -9.289262 16 C px 178 -9.119724 7 C py
286 -8.669666 11 C py 448 8.530646 17 C py
122 8.460301 5 C s 151 -8.222586 6 C py
Vector 110 Occ=0.000000D+00 E= 3.015962D-01
MO Center= 5.5D-01, 3.3D-01, 1.2D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 7.810594 7 C pz 152 -6.886054 6 C pz
287 -5.629031 11 C pz 341 5.334856 13 C pz
260 5.172232 10 C pz 125 5.047454 5 C pz
44 -4.780571 2 C pz 98 -3.848327 4 C pz
449 -3.769872 17 C pz 395 -3.680100 15 C pz
Vector 111 Occ=0.000000D+00 E= 3.089093D-01
MO Center= -1.2D-01, 1.3D+00, -2.2D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.567918 3 C s 122 -14.564288 5 C s
69 14.005572 3 C px 95 -12.109308 4 C s
177 10.091212 7 C px 285 -10.033286 11 C px
151 -9.747865 6 C py 340 9.414499 13 C py
286 -8.605951 11 C py 96 8.334755 4 C px
Vector 112 Occ=0.000000D+00 E= 3.171483D-01
MO Center= 1.5D-01, 5.4D-01, -1.7D-04, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 22.713003 13 C s 419 -20.478456 16 C s
122 20.266104 5 C s 340 -20.106933 13 C py
393 -18.196525 15 C px 284 16.511771 11 C s
69 -15.960302 3 C px 68 -15.874915 3 C s
149 14.464225 6 C s 420 -14.159542 16 C px
Vector 113 Occ=0.000000D+00 E= 3.220403D-01
MO Center= 3.7D-01, -4.7D-01, 4.9D-05, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 34.157125 13 C s 419 -32.173825 16 C s
393 -22.456001 15 C px 284 22.109007 11 C s
122 19.594713 5 C s 96 -19.373231 4 C px
340 -18.688917 13 C py 394 -17.862256 15 C py
176 -16.802427 7 C s 97 16.637066 4 C py
Vector 114 Occ=0.000000D+00 E= 3.286679D-01
MO Center= -6.8D-01, 2.7D-01, -3.1D-05, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 34.206321 4 C s 41 -27.593630 2 C s
176 -25.579856 7 C s 205 23.618597 8 C py
257 20.519790 10 C s 149 -19.955886 6 C s
419 -18.686101 16 C s 338 18.293116 13 C s
69 -17.790161 3 C px 286 16.930417 11 C py
Vector 115 Occ=0.000000D+00 E= 3.325849D-01
MO Center= 1.2D-01, 4.5D-01, 2.8D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 32.126550 4 C s 419 30.765758 16 C s
338 -26.476010 13 C s 149 -19.572699 6 C s
176 18.463815 7 C s 205 -17.037368 8 C py
124 -16.405839 5 C py 258 16.195104 10 C px
150 -15.963048 6 C px 284 -14.439363 11 C s
Vector 116 Occ=0.000000D+00 E= 3.387180D-01
MO Center= 2.7D-01, -1.3D+00, -2.0D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.430750 7 C pz 206 -1.357029 8 C pz
422 -1.174039 16 C pz 395 1.030683 15 C pz
287 0.645568 11 C pz 256 0.628592 10 C pz
283 -0.581926 11 C pz 445 -0.544238 17 C pz
449 0.535766 17 C pz 337 0.530502 13 C pz
Vector 117 Occ=0.000000D+00 E= 3.442054D-01
MO Center= -5.0D-01, -2.8D-01, -1.7D-03, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 62.309773 4 C s 205 -33.011905 8 C py
420 -33.060694 16 C px 68 -30.166615 3 C s
446 -30.273657 17 C s 257 -28.045528 10 C s
122 25.641125 5 C s 69 -25.460846 3 C px
43 -22.904663 2 C py 393 -21.729264 15 C px
Vector 118 Occ=0.000000D+00 E= 3.489986D-01
MO Center= -3.4D-01, 3.6D-01, -2.6D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -34.703267 10 C s 176 33.842549 7 C s
205 -32.644684 8 C py 41 29.168228 2 C s
151 -27.911237 6 C py 286 -25.854646 11 C py
446 -25.052049 17 C s 149 20.489022 6 C s
95 -19.948833 4 C s 177 -17.659641 7 C px
Vector 119 Occ=0.000000D+00 E= 3.512478D-01
MO Center= 7.7D-03, -2.9D-01, -5.7D-06, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 12.569831 10 C pz 287 -12.421569 11 C pz
152 11.302834 6 C pz 179 -11.065749 7 C pz
449 -5.900358 17 C pz 341 5.408973 13 C pz
44 5.239326 2 C pz 125 -4.819007 5 C pz
422 3.309438 16 C pz 395 -2.936343 15 C pz
Vector 120 Occ=0.000000D+00 E= 3.551393D-01
MO Center= -7.3D-01, 1.3D+00, 2.5D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -9.727100 16 C s 338 9.160271 13 C s
420 -7.851644 16 C px 69 -6.466261 3 C px
258 -6.227950 10 C px 151 -5.838808 6 C py
447 5.578329 17 C px 340 -5.017485 13 C py
393 -4.655043 15 C px 394 -4.648195 15 C py
Vector 121 Occ=0.000000D+00 E= 3.601491D-01
MO Center= 5.4D-01, 4.4D-01, 1.8D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 14.170303 6 C py 257 13.916840 10 C s
176 -13.236616 7 C s 177 12.675842 7 C px
258 -11.389799 10 C px 205 10.821959 8 C py
41 -10.316071 2 C s 123 9.258178 5 C px
149 -7.690798 6 C s 446 7.613143 17 C s
Vector 122 Occ=0.000000D+00 E= 3.630574D-01
MO Center= 4.3D-02, 6.6D-02, -6.1D-04, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 29.895698 4 C s 151 -24.590278 6 C py
446 -23.884880 17 C s 286 -21.379115 11 C py
257 -20.002153 10 C s 205 -19.179526 8 C py
420 -18.178428 16 C px 392 17.683263 15 C s
393 -15.323546 15 C px 176 14.878388 7 C s
Vector 123 Occ=0.000000D+00 E= 3.743966D-01
MO Center= 2.7D-01, -3.4D-01, 3.0D-05, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 16.231939 4 C s 178 -11.901431 7 C py
420 -11.050592 16 C px 286 -9.067852 11 C py
96 -8.917230 4 C px 70 -8.480350 3 C py
151 -8.419568 6 C py 257 -8.461376 10 C s
448 8.404070 17 C py 259 -8.243717 10 C py
Vector 124 Occ=0.000000D+00 E= 3.796411D-01
MO Center= -2.2D+00, 2.2D+00, 1.1D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 -7.955602 7 C pz 44 7.429493 2 C pz
206 3.240303 8 C pz 71 -3.100835 3 C pz
17 -2.747177 1 O pz 152 2.514736 6 C pz
287 2.377215 11 C pz 260 -1.923851 10 C pz
98 1.450191 4 C pz 125 -1.289286 5 C pz
Vector 125 Occ=0.000000D+00 E= 3.834686D-01
MO Center= 6.6D-01, 1.1D+00, -8.6D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 29.721056 4 C s 69 -24.980109 3 C px
68 -22.713285 3 C s 96 -20.344122 4 C px
286 19.888909 11 C py 41 -19.305109 2 C s
340 -19.010304 13 C py 122 18.894104 5 C s
393 -16.357368 15 C px 285 14.292897 11 C px
Vector 126 Occ=0.000000D+00 E= 3.870921D-01
MO Center= 7.4D-01, -7.7D-01, -3.9D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 11.843794 13 C s 419 -11.340773 16 C s
177 9.375450 7 C px 393 -8.520029 15 C px
259 7.409930 10 C py 258 -6.906304 10 C px
420 -6.278620 16 C px 95 6.080294 4 C s
392 5.816900 15 C s 151 -5.679996 6 C py
Vector 127 Occ=0.000000D+00 E= 3.904051D-01
MO Center= -1.2D+00, 1.3D+00, -1.3D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 27.109093 4 C s 149 -22.603515 6 C s
392 17.298856 15 C s 68 16.150471 3 C s
122 -14.701680 5 C s 97 -14.241831 4 C py
41 -12.648778 2 C s 177 12.487048 7 C px
286 12.429307 11 C py 257 12.218063 10 C s
Vector 128 Occ=0.000000D+00 E= 3.955320D-01
MO Center= 2.9D-01, 1.4D+00, 4.1D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 25.959901 4 C s 69 -15.366028 3 C px
393 -15.086350 15 C px 43 -14.763433 2 C py
96 -14.117149 4 C px 420 -13.570624 16 C px
338 12.844127 13 C s 122 10.164627 5 C s
149 -10.065895 6 C s 419 -9.691357 16 C s
Vector 129 Occ=0.000000D+00 E= 3.986949D-01
MO Center= -1.8D+00, -2.1D+00, 1.9D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 7.826332 10 C pz 449 -7.324902 17 C pz
422 3.034760 16 C pz 476 2.674812 18 O pz
206 -2.538459 8 C pz 44 2.238153 2 C pz
287 -2.144418 11 C pz 152 -1.377146 6 C pz
71 -1.122523 3 C pz 395 -1.059850 15 C pz
Vector 130 Occ=0.000000D+00 E= 4.016298D-01
MO Center= -9.0D-02, -2.4D-01, -2.2D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 40.025700 16 C s 338 -31.352943 13 C s
151 21.546574 6 C py 68 -19.006079 3 C s
286 17.829235 11 C py 393 17.337280 15 C px
150 -16.872467 6 C px 394 16.823910 15 C py
420 16.452588 16 C px 178 -14.008921 7 C py
Vector 131 Occ=0.000000D+00 E= 4.064170D-01
MO Center= -4.9D-01, -1.7D-01, -1.7D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 20.853694 4 C s 149 -11.936288 6 C s
151 -10.899828 6 C py 258 8.666958 10 C px
392 8.374651 15 C s 284 -7.754153 11 C s
285 -7.719026 11 C px 124 -7.215067 5 C py
203 -7.141685 8 C s 122 -6.798004 5 C s
Vector 132 Occ=0.000000D+00 E= 4.116105D-01
MO Center= -6.5D-01, -2.5D-01, 9.2D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 16.002410 4 C s 176 11.200773 7 C s
151 -10.626147 6 C py 258 10.643983 10 C px
448 8.670218 17 C py 259 -8.258314 10 C py
257 -7.569427 10 C s 286 -7.585301 11 C py
124 -6.856460 5 C py 421 -6.067477 16 C py
Vector 133 Occ=0.000000D+00 E= 4.126843D-01
MO Center= -3.1D-01, 2.7D-01, -1.9D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 19.476222 4 C s 286 19.057351 11 C py
149 -16.047203 6 C s 43 -15.682964 2 C py
69 -14.002659 3 C px 205 -11.844539 8 C py
178 11.742563 7 C py 151 10.280022 6 C py
258 9.175497 10 C px 41 -9.059879 2 C s
Vector 134 Occ=0.000000D+00 E= 4.187196D-01
MO Center= 1.3D+00, -4.4D-01, -6.5D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 2.790441 6 C pz 314 -2.431333 12 O pz
449 -2.352149 17 C pz 179 -2.121345 7 C pz
341 2.023057 13 C pz 422 1.658641 16 C pz
395 -1.618341 15 C pz 368 -1.119990 14 O pz
260 0.848516 10 C pz 233 0.781783 9 O pz
Vector 135 Occ=0.000000D+00 E= 4.207326D-01
MO Center= 5.6D-01, 7.8D-01, -2.4D-04, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
420 14.244129 16 C px 286 14.075547 11 C py
446 12.025794 17 C s 151 11.948128 6 C py
257 11.644184 10 C s 176 -10.690634 7 C s
448 -9.167800 17 C py 205 8.476289 8 C py
123 8.309566 5 C px 149 -7.975924 6 C s
Vector 136 Occ=0.000000D+00 E= 4.254703D-01
MO Center= 6.7D-01, -4.0D-01, -7.7D-05, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 50.023557 4 C s 69 -21.608327 3 C px
68 -20.993543 3 C s 96 -21.089808 4 C px
43 -19.647363 2 C py 448 19.281112 17 C py
122 17.525052 5 C s 203 -17.420739 8 C s
285 16.485523 11 C px 149 -16.060337 6 C s
Vector 137 Occ=0.000000D+00 E= 4.324114D-01
MO Center= -1.7D+00, 4.4D-02, 9.2D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 5.544575 8 C pz 233 -2.805832 9 O pz
260 -2.707368 10 C pz 179 -2.680157 7 C pz
314 -1.297610 12 O pz 449 -1.167115 17 C pz
152 1.135389 6 C pz 287 1.125135 11 C pz
44 -0.919222 2 C pz 476 0.756166 18 O pz
Vector 138 Occ=0.000000D+00 E= 4.363213D-01
MO Center= 8.2D-01, -4.2D-01, -1.6D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 13.877379 4 C s 69 -9.594962 3 C px
286 9.106549 11 C py 41 -7.248076 2 C s
68 -7.147135 3 C s 340 -7.012026 13 C py
393 -6.273781 15 C px 122 6.076566 5 C s
149 -5.724323 6 C s 97 5.641400 4 C py
Vector 139 Occ=0.000000D+00 E= 4.392199D-01
MO Center= 1.1D-01, -9.8D-01, -4.8D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 45.714328 4 C s 419 -39.978961 16 C s
338 38.322867 13 C s 420 -28.331080 16 C px
151 -27.187617 6 C py 393 -27.202522 15 C px
177 25.578925 7 C px 392 25.411525 15 C s
43 -24.787381 2 C py 258 -21.568135 10 C px
Vector 140 Occ=0.000000D+00 E= 4.434808D-01
MO Center= 1.2D+00, -6.8D-01, 1.4D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 15.695400 7 C s 286 -14.873072 11 C py
338 -13.529034 13 C s 284 -12.959631 11 C s
151 -12.104102 6 C py 257 -11.695924 10 C s
419 10.658632 16 C s 41 9.313839 2 C s
340 9.253849 13 C py 69 8.786617 3 C px
Vector 141 Occ=0.000000D+00 E= 4.460635D-01
MO Center= 9.6D-02, -7.2D-01, -3.9D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 25.589131 7 C s 257 -24.403312 10 C s
151 -20.240636 6 C py 286 -20.324112 11 C py
338 -16.814333 13 C s 178 -15.860336 7 C py
259 -13.519964 10 C py 284 -13.357572 11 C s
41 12.920825 2 C s 43 12.712492 2 C py
Vector 142 Occ=0.000000D+00 E= 4.538702D-01
MO Center= -7.5D-01, 2.8D-01, -3.6D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 26.410086 4 C s 338 22.294030 13 C s
419 -21.817009 16 C s 420 -21.542098 16 C px
393 -20.260134 15 C px 394 -16.769114 15 C py
340 -15.546146 13 C py 446 -14.721795 17 C s
43 -13.951674 2 C py 69 -13.873553 3 C px
Vector 143 Occ=0.000000D+00 E= 4.576482D-01
MO Center= 4.5D-01, -7.7D-01, -8.3D-04, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 12.168979 8 C py 177 9.038880 7 C px
176 -8.118604 7 C s 257 8.005854 10 C s
14 7.640463 1 O s 446 7.206216 17 C s
339 -6.825296 13 C px 95 -6.755322 4 C s
151 6.784215 6 C py 258 -6.570572 10 C px
Vector 144 Occ=0.000000D+00 E= 4.638746D-01
MO Center= -1.0D+00, -8.2D-01, 1.3D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 15.026095 7 C py 259 14.418096 10 C py
392 13.172530 15 C s 95 12.919298 4 C s
473 11.723486 18 O s 43 -10.718407 2 C py
149 -10.035904 6 C s 176 -9.646272 7 C s
286 8.796861 11 C py 177 8.467074 7 C px
Vector 145 Occ=0.000000D+00 E= 4.766026D-01
MO Center= 8.2D-01, -5.9D-01, 3.4D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.045597 3 C s 96 9.642353 4 C px
122 -8.505616 5 C s 259 8.220750 10 C py
340 7.380967 13 C py 286 -7.206884 11 C py
392 6.730321 15 C s 285 -6.639224 11 C px
448 -6.418779 17 C py 284 -6.056454 11 C s
Vector 146 Occ=0.000000D+00 E= 4.792416D-01
MO Center= 2.7D+00, -1.3D+00, -7.2D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 8.416334 11 C pz 341 -8.070369 13 C pz
260 -5.021974 10 C pz 395 3.771812 15 C pz
368 3.006348 14 O pz 449 3.018258 17 C pz
422 -2.446633 16 C pz 314 -2.258399 12 O pz
152 -0.708270 6 C pz 125 0.700189 5 C pz
Vector 147 Occ=0.000000D+00 E= 4.824880D-01
MO Center= 5.7D-02, -4.5D-02, -6.8D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 5.400504 17 C px 393 4.707205 15 C px
178 4.669413 7 C py 258 -4.313571 10 C px
394 -3.983468 15 C py 530 -3.664868 23 H s
96 3.522824 4 C px 97 3.539731 4 C py
285 3.470064 11 C px 392 2.950598 15 C s
Vector 148 Occ=0.000000D+00 E= 4.957075D-01
MO Center= 8.5D-01, -3.0D-01, -6.8D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 -10.203157 10 C py 122 9.775062 5 C s
178 -8.104279 7 C py 150 -7.941222 6 C px
68 -7.516528 3 C s 123 7.235361 5 C px
96 -6.995083 4 C px 394 -6.882141 15 C py
284 5.745137 11 C s 285 5.573547 11 C px
Vector 149 Occ=0.000000D+00 E= 5.004709D-01
MO Center= 2.2D-01, -8.1D-01, 1.5D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 13.237299 10 C px 285 -10.556041 11 C px
421 10.509756 16 C py 95 9.754736 4 C s
340 9.469876 13 C py 177 9.054909 7 C px
204 -9.018922 8 C px 392 8.150397 15 C s
149 -7.710577 6 C s 311 -7.721251 12 O s
Vector 150 Occ=0.000000D+00 E= 5.063040D-01
MO Center= 1.9D-01, 1.3D+00, -1.9D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 -12.208443 8 C py 95 11.583392 4 C s
176 11.545583 7 C s 177 -10.652783 7 C px
257 -9.950185 10 C s 419 9.462766 16 C s
258 9.403729 10 C px 42 7.172515 2 C px
338 -6.916445 13 C s 122 6.711734 5 C s
Vector 151 Occ=0.000000D+00 E= 5.145618D-01
MO Center= -2.7D-01, -4.2D-01, -1.8D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 20.882190 4 C s 149 -20.459137 6 C s
392 16.078216 15 C s 122 -15.765304 5 C s
68 15.510019 3 C s 340 15.037648 13 C py
284 -13.905410 11 C s 97 -13.473640 4 C py
419 13.312175 16 C s 394 12.871906 15 C py
Vector 152 Occ=0.000000D+00 E= 5.250500D-01
MO Center= 4.2D-02, -3.3D-01, -1.6D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 27.829528 8 C py 257 22.008961 10 C s
176 -21.351174 7 C s 446 19.576532 17 C s
151 18.547840 6 C py 286 16.243903 11 C py
41 -14.605116 2 C s 258 -13.804531 10 C px
420 13.336038 16 C px 68 12.951192 3 C s
Vector 153 Occ=0.000000D+00 E= 5.359275D-01
MO Center= 1.3D-01, -4.0D-01, -2.3D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 31.500059 8 C py 176 -20.516611 7 C s
257 20.120777 10 C s 419 -19.937277 16 C s
68 16.485393 3 C s 446 16.018273 17 C s
338 15.384419 13 C s 177 13.629530 7 C px
41 -13.052998 2 C s 258 -12.586869 10 C px
Vector 154 Occ=0.000000D+00 E= 5.461101D-01
MO Center= -7.6D-01, 3.3D-01, -1.2D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 25.209870 8 C py 446 18.099891 17 C s
257 15.786253 10 C s 176 -13.644665 7 C s
151 13.329096 6 C py 41 -12.372353 2 C s
393 11.166786 15 C px 420 9.626876 16 C px
178 -9.284094 7 C py 259 -8.681343 10 C py
Vector 155 Occ=0.000000D+00 E= 5.503399D-01
MO Center= -3.6D-01, -7.2D-01, 2.1D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 12.693869 4 C s 205 -10.163832 8 C py
284 -8.463781 11 C s 392 8.179548 15 C s
447 7.354374 17 C px 446 -6.916121 17 C s
176 6.639738 7 C s 419 6.022099 16 C s
257 -5.766207 10 C s 149 -5.547005 6 C s
Vector 156 Occ=0.000000D+00 E= 5.652425D-01
MO Center= -4.4D-01, -3.4D-01, -9.3D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 11.369262 8 C py 95 11.146013 4 C s
177 10.890056 7 C px 258 -9.529670 10 C px
68 8.918917 3 C s 122 -7.201411 5 C s
41 -6.610240 2 C s 257 6.322530 10 C s
421 -5.893403 16 C py 124 -5.498074 5 C py
Vector 157 Occ=0.000000D+00 E= 5.755368D-01
MO Center= 3.6D-02, 1.3D-01, -3.0D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 11.943358 15 C s 205 -10.480024 8 C py
284 -9.120918 11 C s 446 -8.791521 17 C s
151 -8.460366 6 C py 97 -7.887471 4 C py
95 7.712131 4 C s 70 7.273657 3 C py
178 6.564729 7 C py 176 6.448330 7 C s
Vector 158 Occ=0.000000D+00 E= 5.821432D-01
MO Center= -4.2D-01, -7.7D-01, -6.9D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 17.840316 4 C s 43 -13.537458 2 C py
338 12.747737 13 C s 419 -12.749362 16 C s
340 -10.500412 13 C py 393 -10.116332 15 C px
69 -9.264450 3 C px 420 -9.246951 16 C px
151 -8.878785 6 C py 203 -8.863037 8 C s
Vector 159 Occ=0.000000D+00 E= 5.907265D-01
MO Center= 6.2D-01, 3.2D+00, -2.1D-05, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 2.109066 6 C pz 44 1.788892 2 C pz
71 -1.324736 3 C pz 125 -1.255895 5 C pz
179 -1.233000 7 C pz 206 -0.766279 8 C pz
341 -0.768967 13 C pz 314 -0.627386 12 O pz
17 -0.431709 1 O pz 94 0.428373 4 C pz
Vector 160 Occ=0.000000D+00 E= 5.957919D-01
MO Center= 1.1D+00, 7.1D-02, 1.4D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 14.680719 11 C py 284 10.673903 11 C s
176 -8.459916 7 C s 258 8.182857 10 C px
446 7.703079 17 C s 257 7.559064 10 C s
340 -7.375633 13 C py 365 7.303425 14 O s
177 -6.458255 7 C px 392 -6.449160 15 C s
Vector 161 Occ=0.000000D+00 E= 6.120331D-01
MO Center= -3.1D-01, 1.6D-01, -9.6D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 14.656252 4 C s 257 -14.604322 10 C s
151 -14.108422 6 C py 205 -11.559938 8 C py
446 -11.595121 17 C s 176 11.276535 7 C s
420 -10.084837 16 C px 448 9.606671 17 C py
68 -8.245224 3 C s 285 7.604300 11 C px
Vector 162 Occ=0.000000D+00 E= 6.132665D-01
MO Center= 4.4D-01, 1.6D+00, -7.3D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 -10.442050 8 C py 95 10.344656 4 C s
178 9.604215 7 C py 258 9.194221 10 C px
43 -8.785147 2 C py 230 6.653350 9 O s
69 -6.020544 3 C px 177 -5.778367 7 C px
313 5.468114 12 O py 446 -5.475797 17 C s
Vector 163 Occ=0.000000D+00 E= 6.235820D-01
MO Center= 3.4D-02, 2.7D+00, 8.8D-04, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.036916 8 C pz 152 -0.888879 6 C pz
67 0.874111 3 C pz 287 0.832537 11 C pz
260 -0.736364 10 C pz 94 0.639465 4 C pz
125 0.633771 5 C pz 63 -0.571894 3 C pz
40 0.496055 2 C pz 98 -0.440208 4 C pz
Vector 164 Occ=0.000000D+00 E= 6.343987D-01
MO Center= 8.0D-02, 1.9D-01, -3.0D-04, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.883924 10 C pz 449 -1.808732 17 C pz
287 -1.432507 11 C pz 44 -0.966044 2 C pz
422 0.837939 16 C pz 148 -0.784667 6 C pz
314 0.605297 12 O pz 283 -0.587237 11 C pz
341 0.554663 13 C pz 179 0.551040 7 C pz
Vector 165 Occ=0.000000D+00 E= 6.379844D-01
MO Center= 3.3D-01, 9.5D-01, 1.7D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 9.096821 6 C py 340 7.386379 13 C py
393 6.185996 15 C px 69 5.413196 3 C px
43 5.314001 2 C py 448 -4.803000 17 C py
419 4.644357 16 C s 420 4.665320 16 C px
338 -4.580975 13 C s 42 -4.475541 2 C px
Vector 166 Occ=0.000000D+00 E= 6.411983D-01
MO Center= 4.3D-01, 1.2D+00, -4.0D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 19.118981 3 C s 177 13.457689 7 C px
122 -13.156997 5 C s 419 -12.562404 16 C s
257 11.861631 10 C s 258 -11.439885 10 C px
205 9.994945 8 C py 176 -9.882494 7 C s
95 -9.781430 4 C s 338 9.392137 13 C s
Vector 167 Occ=0.000000D+00 E= 6.422484D-01
MO Center= 4.2D-01, -1.2D+00, -4.8D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.230853 8 C pz 422 1.054517 16 C pz
449 -1.031080 17 C pz 71 0.769059 3 C pz
98 -0.601895 4 C pz 260 -0.539301 10 C pz
44 -0.535831 2 C pz 341 -0.530780 13 C pz
121 0.525806 5 C pz 418 -0.452995 16 C pz
Vector 168 Occ=0.000000D+00 E= 6.482931D-01
MO Center= 7.9D-01, -1.6D+00, -2.5D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
393 9.840087 15 C px 340 8.923758 13 C py
151 8.704527 6 C py 258 -7.576293 10 C px
205 7.307998 8 C py 177 7.185721 7 C px
419 7.173998 16 C s 446 7.017107 17 C s
68 5.847082 3 C s 150 -5.697254 6 C px
Vector 169 Occ=0.000000D+00 E= 6.511537D-01
MO Center= -1.0D+00, 2.8D+00, 7.7D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 31.246719 4 C s 69 -19.627645 3 C px
68 -16.370583 3 C s 122 14.420066 5 C s
149 -13.521946 6 C s 96 -12.794564 4 C px
258 12.560516 10 C px 43 -11.890942 2 C py
41 -10.628392 2 C s 203 -9.302554 8 C s
Vector 170 Occ=0.000000D+00 E= 6.516004D-01
MO Center= 5.3D-01, 9.4D-01, -6.0D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.706099 7 C pz 71 1.652812 3 C pz
287 1.622680 11 C pz 44 -1.423137 2 C pz
152 -1.236723 6 C pz 98 -1.221912 4 C pz
260 -1.184510 10 C pz 449 0.912958 17 C pz
422 -0.907839 16 C pz 95 -0.900922 4 C s
Vector 171 Occ=0.000000D+00 E= 6.706054D-01
MO Center= 1.5D-01, -1.7D+00, 2.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.828669 7 C pz 206 -1.663354 8 C pz
152 -1.182988 6 C pz 287 0.997971 11 C pz
418 -0.908915 16 C pz 341 -0.807765 13 C pz
71 0.735290 3 C pz 98 -0.692480 4 C pz
67 -0.671819 3 C pz 44 -0.581060 2 C pz
Vector 172 Occ=0.000000D+00 E= 6.741930D-01
MO Center= -1.1D+00, -8.8D-01, -1.5D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -24.031237 16 C s 338 22.208110 13 C s
95 17.005764 4 C s 176 -14.875752 7 C s
420 -14.132455 16 C px 258 -13.707283 10 C px
68 13.181385 3 C s 43 -12.727970 2 C py
392 12.371293 15 C s 393 -11.316823 15 C px
Vector 173 Occ=0.000000D+00 E= 6.835989D-01
MO Center= 5.6D-01, 1.0D+00, 8.4D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 13.279388 13 C s 419 -12.200102 16 C s
284 10.657947 11 C s 176 -9.594481 7 C s
151 8.076313 6 C py 96 -7.944125 4 C px
41 -7.666445 2 C s 340 -7.570839 13 C py
122 6.920440 5 C s 97 6.759052 4 C py
Vector 174 Occ=0.000000D+00 E= 6.904817D-01
MO Center= 1.5D-01, -1.4D+00, -1.1D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 21.481567 4 C s 68 -18.221412 3 C s
122 15.596413 5 C s 257 -15.160991 10 C s
176 13.043264 7 C s 448 12.506470 17 C py
205 -12.430840 8 C py 258 11.525128 10 C px
96 -11.316722 4 C px 420 -10.474584 16 C px
Vector 175 Occ=0.000000D+00 E= 7.006401D-01
MO Center= 6.6D-01, 2.0D+00, 6.2D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 1.772548 4 C pz 125 -1.707385 5 C pz
94 -1.503253 4 C pz 121 1.453007 5 C pz
260 1.324253 10 C pz 71 -0.885560 3 C pz
449 -0.818549 17 C pz 395 -0.711799 15 C pz
422 0.702992 16 C pz 40 0.636743 2 C pz
Vector 176 Occ=0.000000D+00 E= 7.017251D-01
MO Center= -1.9D-01, -6.0D-01, -6.9D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 19.285479 11 C py 151 19.124130 6 C py
176 -13.838318 7 C s 257 13.878999 10 C s
446 12.572752 17 C s 41 -12.044535 2 C s
205 10.176473 8 C py 420 8.978992 16 C px
149 -8.119440 6 C s 394 8.064666 15 C py
Vector 177 Occ=0.000000D+00 E= 7.051768D-01
MO Center= 6.0D-02, -2.8D-01, 6.9D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
420 -7.305540 16 C px 338 7.068714 13 C s
419 -6.873552 16 C s 286 -6.281106 11 C py
392 6.116821 15 C s 549 -5.944245 25 H s
95 5.341491 4 C s 446 -5.285648 17 C s
177 5.065258 7 C px 258 -4.806342 10 C px
Vector 178 Occ=0.000000D+00 E= 7.131968D-01
MO Center= -3.2D-01, 1.1D+00, -3.8D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 6.144546 7 C pz 152 -3.020346 6 C pz
44 -2.786191 2 C pz 206 -2.402722 8 C pz
287 -1.859050 11 C pz 125 1.682073 5 C pz
341 1.478197 13 C pz 98 -1.317002 4 C pz
71 1.217471 3 C pz 40 -1.046015 2 C pz
Vector 179 Occ=0.000000D+00 E= 7.187146D-01
MO Center= -1.1D-01, 2.9D-01, 4.4D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.484668 7 C pz 152 -2.070314 6 C pz
206 -1.629712 8 C pz 260 1.218942 10 C pz
40 -1.177953 2 C pz 67 1.130497 3 C pz
395 1.091994 15 C pz 391 -0.950653 15 C pz
341 -0.920628 13 C pz 94 -0.687247 4 C pz
Vector 180 Occ=0.000000D+00 E= 7.231803D-01
MO Center= 3.4D-01, -1.1D+00, -5.4D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 3.722124 10 C pz 287 -2.730196 11 C pz
395 -2.394655 15 C pz 422 2.198981 16 C pz
449 -2.131900 17 C pz 341 2.000367 13 C pz
44 1.482839 2 C pz 179 -1.223075 7 C pz
391 1.199023 15 C pz 71 -1.074939 3 C pz
Vector 181 Occ=0.000000D+00 E= 7.247329D-01
MO Center= -2.3D-01, 3.5D-01, 6.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -14.860159 11 C py 149 14.562766 6 C s
95 -11.516730 4 C s 257 -11.016094 10 C s
176 10.439840 7 C s 151 -9.634891 6 C py
41 9.254009 2 C s 43 8.654491 2 C py
446 -7.434966 17 C s 392 -7.026152 15 C s
Vector 182 Occ=0.000000D+00 E= 7.295825D-01
MO Center= -1.0D+00, 6.0D-01, -2.3D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 13.960231 7 C s 257 -13.059921 10 C s
149 11.480642 6 C s 95 -10.832427 4 C s
41 10.375801 2 C s 43 10.004710 2 C py
286 -9.697415 11 C py 151 -9.364569 6 C py
69 8.646781 3 C px 338 -8.150015 13 C s
Vector 183 Occ=0.000000D+00 E= 7.411344D-01
MO Center= 3.5D-01, -9.2D-02, -4.8D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 17.492321 11 C py 151 16.576307 6 C py
257 15.526406 10 C s 446 14.308138 17 C s
176 -13.884251 7 C s 205 11.700408 8 C py
394 10.536034 15 C py 420 9.830058 16 C px
95 -8.433730 4 C s 41 -7.895022 2 C s
Vector 184 Occ=0.000000D+00 E= 7.434526D-01
MO Center= -8.6D-02, 6.5D-01, 4.2D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 8.466835 16 C s 338 -7.685900 13 C s
176 7.389749 7 C s 43 7.287778 2 C py
178 -7.215615 7 C py 393 6.959282 15 C px
150 -6.658390 6 C px 340 5.241191 13 C py
286 -4.909174 11 C py 16 -4.849294 1 O py
Vector 185 Occ=0.000000D+00 E= 7.442424D-01
MO Center= -3.3D-01, 3.7D-01, -4.1D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 6.182324 10 C pz 287 -3.847105 11 C pz
449 -2.689382 17 C pz 206 -2.439533 8 C pz
341 1.813442 13 C pz 125 1.709328 5 C pz
179 1.634216 7 C pz 98 -1.532678 4 C pz
152 -1.400291 6 C pz 71 1.163851 3 C pz
Vector 186 Occ=0.000000D+00 E= 7.586965D-01
MO Center= -1.0D-01, 1.2D-01, 6.5D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 12.249982 13 C s 419 -11.144129 16 C s
284 10.407989 11 C s 176 -9.266649 7 C s
340 -8.304191 13 C py 69 -7.829684 3 C px
124 7.632239 5 C py 393 -7.144962 15 C px
286 7.065248 11 C py 41 -6.095802 2 C s
Vector 187 Occ=0.000000D+00 E= 7.616277D-01
MO Center= -2.7D-02, -5.3D-03, -2.7D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 2.147470 11 C pz 152 -1.705807 6 C pz
341 -1.307519 13 C pz 175 1.052079 7 C pz
44 1.027604 2 C pz 148 0.986786 6 C pz
422 -0.870733 16 C pz 40 -0.805294 2 C pz
125 0.793153 5 C pz 395 0.760769 15 C pz
Vector 188 Occ=0.000000D+00 E= 7.680913D-01
MO Center= 1.2D-01, -3.8D-01, -1.1D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 14.548185 4 C s 151 13.118671 6 C py
149 -12.151446 6 C s 41 -12.078770 2 C s
286 11.475784 11 C py 176 -11.071514 7 C s
257 10.956159 10 C s 205 8.613788 8 C py
446 7.533787 17 C s 177 7.159446 7 C px
Vector 189 Occ=0.000000D+00 E= 7.692067D-01
MO Center= -6.3D-02, -9.8D-01, 1.5D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 1.746696 11 C pz 445 1.481048 17 C pz
152 -1.165607 6 C pz 341 -0.941132 13 C pz
418 -0.930515 16 C pz 283 -0.890524 11 C pz
449 -0.854622 17 C pz 422 0.802116 16 C pz
256 -0.755393 10 C pz 148 0.711311 6 C pz
Vector 190 Occ=0.000000D+00 E= 7.755697D-01
MO Center= -2.0D-01, -6.4D-01, 6.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.469165 7 C pz 44 -2.087848 2 C pz
152 -2.024485 6 C pz 202 -1.388495 8 C pz
337 -1.183139 13 C pz 422 1.186665 16 C pz
395 -1.137514 15 C pz 71 1.117914 3 C pz
260 -1.072042 10 C pz 391 0.988756 15 C pz
Vector 191 Occ=0.000000D+00 E= 7.797920D-01
MO Center= 9.6D-02, 9.2D-01, -3.2D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 19.061231 7 C s 151 -16.778214 6 C py
257 -16.314815 10 C s 338 -14.701240 13 C s
419 13.020750 16 C s 41 12.209655 2 C s
286 -11.702571 11 C py 284 -11.550755 11 C s
205 -11.445583 8 C py 70 10.905316 3 C py
Vector 192 Occ=0.000000D+00 E= 7.831905D-01
MO Center= 4.0D-01, -5.9D-01, 5.6D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.586415 7 C pz 152 -2.167981 6 C pz
287 1.835769 11 C pz 206 -1.542250 8 C pz
337 -1.538959 13 C pz 449 1.254361 17 C pz
260 -1.148000 10 C pz 40 -0.910969 2 C pz
391 0.786993 15 C pz 202 0.755088 8 C pz
Vector 193 Occ=0.000000D+00 E= 7.957623D-01
MO Center= -2.5D-01, 1.7D+00, -4.9D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 30.704886 4 C s 149 -18.673214 6 C s
392 18.423443 15 C s 43 -14.789787 2 C py
69 -10.816008 3 C px 178 10.715447 7 C py
203 -10.339244 8 C s 177 9.396543 7 C px
41 -9.076625 2 C s 286 8.925684 11 C py
Vector 194 Occ=0.000000D+00 E= 8.015128D-01
MO Center= 6.3D-01, 1.7D+00, 3.4D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -1.652063 11 C pz 260 1.578192 10 C pz
449 -1.385925 17 C pz 341 1.322322 13 C pz
422 1.136307 16 C pz 395 -1.039369 15 C pz
283 0.786561 11 C pz 179 -0.780336 7 C pz
445 0.784065 17 C pz 67 -0.669122 3 C pz
Vector 195 Occ=0.000000D+00 E= 8.087083D-01
MO Center= 8.7D-02, -1.8D+00, 5.9D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 11.885753 4 C s 257 -11.721422 10 C s
421 11.227157 16 C py 394 -11.118137 15 C py
446 -11.172284 17 C s 205 -10.870142 8 C py
122 10.517243 5 C s 68 -10.237645 3 C s
420 -9.040261 16 C px 96 -8.938971 4 C px
Vector 196 Occ=0.000000D+00 E= 8.186375D-01
MO Center= 8.3D-02, -5.3D-01, 1.8D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 3.402295 10 C pz 449 -2.355924 17 C pz
287 -2.289397 11 C pz 179 -1.884852 7 C pz
152 1.674968 6 C pz 256 -1.450730 10 C pz
422 1.089224 16 C pz 148 -0.869688 6 C pz
341 0.818472 13 C pz 125 -0.757211 5 C pz
Vector 197 Occ=0.000000D+00 E= 8.302526D-01
MO Center= 9.3D-02, 4.3D-01, 5.0D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -5.242523 11 C pz 260 5.174521 10 C pz
152 4.840582 6 C pz 179 -4.569253 7 C pz
44 2.494391 2 C pz 341 2.439282 13 C pz
125 -2.284184 5 C pz 449 -1.925127 17 C pz
175 1.897849 7 C pz 148 -1.581212 6 C pz
Vector 198 Occ=0.000000D+00 E= 8.330491D-01
MO Center= 3.7D-01, 2.0D+00, 3.7D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 38.791379 4 C s 149 -18.267860 6 C s
392 14.387225 15 C s 43 -13.420297 2 C py
203 -13.011566 8 C s 96 -12.428278 4 C px
97 -12.166992 4 C py 448 11.540292 17 C py
41 -10.330152 2 C s 69 -9.813989 3 C px
Vector 199 Occ=0.000000D+00 E= 8.436098D-01
MO Center= -8.8D-01, 2.5D-01, 1.3D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.222458 7 C pz 445 0.953825 17 C pz
179 -0.896944 7 C pz 44 0.769651 2 C pz
283 0.757385 11 C pz 40 -0.741327 2 C pz
422 0.648445 16 C pz 496 0.637609 19 H pz
152 0.630772 6 C pz 202 -0.632238 8 C pz
Vector 200 Occ=0.000000D+00 E= 8.493193D-01
MO Center= 3.1D-01, -1.8D-02, -1.4D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 19.977811 4 C s 149 -8.580948 6 C s
178 -7.919331 7 C py 97 -7.325757 4 C py
176 7.293195 7 C s 419 7.228480 16 C s
257 -7.086126 10 C s 448 6.464632 17 C py
258 6.252951 10 C px 284 -6.282946 11 C s
Vector 201 Occ=0.000000D+00 E= 8.546764D-01
MO Center= 1.0D+00, -1.8D+00, 2.2D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 13.992608 7 C s 419 13.831346 16 C s
338 -13.632126 13 C s 257 -11.823094 10 C s
258 10.364731 10 C px 205 -10.294922 8 C py
95 -9.829932 4 C s 43 9.202682 2 C py
41 9.122965 2 C s 393 8.752024 15 C px
Vector 202 Occ=0.000000D+00 E= 8.653122D-01
MO Center= -2.2D-01, 1.2D+00, -1.2D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 16.692553 4 C s 448 7.078629 17 C py
123 -6.790030 5 C px 69 -6.602489 3 C px
177 -6.634678 7 C px 257 -6.335958 10 C s
91 -6.077782 4 C s 43 -5.827729 2 C py
420 -5.783653 16 C px 149 -5.416092 6 C s
Vector 203 Occ=0.000000D+00 E= 8.669195D-01
MO Center= 3.3D-01, -8.7D-01, 4.8D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.485170 7 C pz 314 1.330810 12 O pz
148 -1.305005 6 C pz 206 -1.243868 8 C pz
283 -1.239987 11 C pz 256 1.031039 10 C pz
260 0.973824 10 C pz 175 0.897746 7 C pz
287 -0.852558 11 C pz 152 -0.750513 6 C pz
Vector 204 Occ=0.000000D+00 E= 8.708412D-01
MO Center= 2.8D-01, 1.4D+00, -1.1D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 6.937088 4 C s 421 -4.476708 16 C py
68 4.243585 3 C s 123 4.213904 5 C px
65 -3.903290 3 C px 286 -3.859133 11 C py
174 -3.673657 7 C py 14 3.616000 1 O s
39 -3.452954 2 C py 70 3.268504 3 C py
Vector 205 Occ=0.000000D+00 E= 8.758533D-01
MO Center= 8.0D-01, -2.1D+00, 7.0D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 14.520095 6 C s 286 -12.976872 11 C py
394 -10.427736 15 C py 95 -10.270555 4 C s
176 10.074276 7 C s 259 -9.641199 10 C py
392 -9.334687 15 C s 122 8.869488 5 C s
257 -8.743373 10 C s 68 -7.761558 3 C s
Vector 206 Occ=0.000000D+00 E= 8.815302D-01
MO Center= 5.0D-02, 2.6D+00, -7.5D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 9.250547 3 C s 68 -9.075255 3 C s
151 8.927186 6 C py 69 -8.363504 3 C px
122 7.681932 5 C s 205 -7.255969 8 C py
95 6.325104 4 C s 286 5.801168 11 C py
70 5.744133 3 C py 92 5.130244 4 C px
Vector 207 Occ=0.000000D+00 E= 8.925736D-01
MO Center= -3.1D-01, 4.4D-02, 3.8D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -0.779745 3 C pz 40 0.746431 2 C pz
148 -0.715639 6 C pz 121 0.662754 5 C pz
337 -0.637174 13 C pz 283 0.633459 11 C pz
418 0.576031 16 C pz 125 -0.553115 5 C pz
152 0.544283 6 C pz 287 -0.433593 11 C pz
Vector 208 Occ=0.000000D+00 E= 8.947760D-01
MO Center= 2.4D-01, -4.8D-01, 2.5D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 6.952650 15 C s 415 -4.873633 16 C s
205 4.466724 8 C py 118 4.424017 5 C s
151 -4.404543 6 C py 259 -4.364392 10 C py
70 -4.329704 3 C py 258 -3.865838 10 C px
178 -3.549728 7 C py 123 3.108844 5 C px
Vector 209 Occ=0.000000D+00 E= 9.050820D-01
MO Center= 1.4D-02, -1.1D+00, 9.3D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -15.294377 16 C s 338 15.033998 13 C s
176 -9.761741 7 C s 393 -8.865591 15 C px
43 -7.239473 2 C py 257 6.130086 10 C s
340 -6.109646 13 C py 41 -6.068873 2 C s
95 5.671743 4 C s 420 -5.633780 16 C px
Vector 210 Occ=0.000000D+00 E= 9.125448D-01
MO Center= -1.8D-02, 4.5D-01, -8.9D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 9.664486 11 C py 284 8.125631 11 C s
68 -6.858989 3 C s 69 -6.719190 3 C px
151 5.952431 6 C py 340 -5.909855 13 C py
176 -5.750646 7 C s 96 -5.669663 4 C px
124 5.560638 5 C py 146 -5.263794 6 C px
Vector 211 Occ=0.000000D+00 E= 9.146692D-01
MO Center= 2.4D-01, 1.3D-01, 8.8D-04, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 1.836042 10 C pz 283 -1.716840 11 C pz
148 -1.223938 6 C pz 337 1.131956 13 C pz
202 -1.113568 8 C pz 175 0.963601 7 C pz
121 0.791365 5 C pz 391 -0.722144 15 C pz
179 0.708033 7 C pz 445 -0.681487 17 C pz
Vector 212 Occ=0.000000D+00 E= 9.185234D-01
MO Center= 7.5D-01, 9.1D-02, 6.0D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 22.417441 4 C s 392 11.204395 15 C s
118 9.974725 5 C s 151 -9.272374 6 C py
149 -8.714450 6 C s 420 -7.731097 16 C px
177 7.665521 7 C px 284 -6.984739 11 C s
203 -6.829099 8 C s 43 -6.415254 2 C py
Vector 213 Occ=0.000000D+00 E= 9.241053D-01
MO Center= 4.8D-01, 1.0D+00, -3.0D-04, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 13.155127 8 C py 259 -7.628180 10 C py
68 7.566173 3 C s 177 7.442265 7 C px
446 6.208255 17 C s 258 -5.762665 10 C px
122 -5.638033 5 C s 173 5.039764 7 C px
178 -5.061925 7 C py 14 4.438313 1 O s
Vector 214 Occ=0.000000D+00 E= 9.316475D-01
MO Center= -6.2D-01, 7.9D-01, -1.3D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.626616 8 C pz 256 -1.594978 10 C pz
283 1.465519 11 C pz 175 -0.970022 7 C pz
94 -0.866319 4 C pz 314 -0.804539 12 O pz
67 0.790749 3 C pz 152 0.689376 6 C pz
148 0.533924 6 C pz 233 -0.526354 9 O pz
Vector 215 Occ=0.000000D+00 E= 9.372927D-01
MO Center= 1.1D-01, -3.4D-01, -1.0D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 8.078712 16 C s 151 7.980635 6 C py
338 -6.916057 13 C s 393 6.635840 15 C px
258 6.538292 10 C px 420 6.524784 16 C px
446 5.710296 17 C s 95 -5.580037 4 C s
199 5.455618 8 C s 177 -4.604843 7 C px
Vector 216 Occ=0.000000D+00 E= 9.436000D-01
MO Center= 5.6D-01, -3.5D-01, -8.9D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 29.163379 4 C s 151 -14.112044 6 C py
393 -12.700965 15 C px 420 -12.513498 16 C px
448 10.815963 17 C py 203 -10.075813 8 C s
43 -9.894008 2 C py 340 -9.633987 13 C py
338 9.515803 13 C s 419 -9.216141 16 C s
Vector 217 Occ=0.000000D+00 E= 9.488392D-01
MO Center= 1.2D-01, 9.0D-01, -8.0D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.036399 2 C py 65 7.430518 3 C px
147 -6.769950 6 C py 43 6.509427 2 C py
118 6.377746 5 C s 174 6.051458 7 C py
95 -5.848272 4 C s 120 -5.752797 5 C py
149 5.188757 6 C s 178 -5.209568 7 C py
Vector 218 Occ=0.000000D+00 E= 9.577504D-01
MO Center= 4.2D-01, -1.3D+00, 1.8D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 0.789970 10 C pz 418 -0.716646 16 C pz
175 0.651657 7 C pz 391 0.595604 15 C pz
148 -0.592401 6 C pz 287 -0.470849 11 C pz
337 -0.447744 13 C pz 395 -0.440193 15 C pz
294 -0.426718 11 C d -1 422 0.425486 16 C pz
Vector 219 Occ=0.000000D+00 E= 9.622539D-01
MO Center= -1.7D-01, -1.0D+00, 3.8D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
418 -0.970893 16 C pz 391 0.930950 15 C pz
152 0.653191 6 C pz 148 -0.602554 6 C pz
202 -0.588125 8 C pz 175 0.582595 7 C pz
445 0.580466 17 C pz 287 -0.536443 11 C pz
67 0.516833 3 C pz 40 -0.512706 2 C pz
Vector 220 Occ=0.000000D+00 E= 9.692217D-01
MO Center= 5.2D-01, -2.7D-01, -8.8D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 9.747472 4 C s 146 7.735904 6 C px
43 -7.675591 2 C py 392 7.633753 15 C s
173 6.694375 7 C px 149 -6.259057 6 C s
178 6.002970 7 C py 199 5.713493 8 C s
336 4.951142 13 C py 64 4.892007 3 C s
Vector 221 Occ=0.000000D+00 E= 9.954091D-01
MO Center= 2.2D-01, -4.0D-01, -2.2D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -9.153851 11 C py 95 8.352434 4 C s
259 -8.380044 10 C py 178 -8.236271 7 C py
176 8.158348 7 C s 257 -7.847424 10 C s
151 -6.613223 6 C py 336 6.163094 13 C py
448 5.718321 17 C py 281 -5.168186 11 C px
Vector 222 Occ=0.000000D+00 E= 9.979700D-01
MO Center= 3.3D-01, 9.9D-01, -9.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 11.072116 12 O s 199 -9.435437 8 C s
177 -7.739841 7 C px 335 6.297532 13 C px
173 -5.994852 7 C px 147 5.809845 6 C py
151 5.836879 6 C py 68 -5.605120 3 C s
282 -5.591252 11 C py 286 5.308883 11 C py
Vector 223 Occ=0.000000D+00 E= 9.995098D-01
MO Center= 6.3D-01, 3.6D-01, -8.5D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 -1.069382 15 C pz 337 1.052817 13 C pz
418 0.950428 16 C pz 283 -0.847423 11 C pz
256 0.765599 10 C pz 445 -0.753099 17 C pz
121 -0.565298 5 C pz 148 0.544649 6 C pz
125 0.420826 5 C pz 161 -0.418412 6 C d 1
Vector 224 Occ=0.000000D+00 E= 1.001248D+00
MO Center= 2.0D-01, -1.8D+00, 5.6D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 9.540341 16 C s 338 -9.252598 13 C s
444 8.971190 17 C py 259 -8.643851 10 C py
416 -8.280454 16 C px 178 -7.586144 7 C py
253 -7.357275 10 C s 393 7.105964 15 C px
176 6.738100 7 C s 335 6.039831 13 C px
Vector 225 Occ=0.000000D+00 E= 1.013544D+00
MO Center= -4.3D-01, -9.6D-01, 1.0D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
444 -8.425973 17 C py 95 8.253719 4 C s
286 7.727983 11 C py 281 -6.919891 11 C px
149 -6.865767 6 C s 334 6.683929 13 C s
473 -6.628859 18 O s 230 6.105338 9 O s
254 -6.068323 10 C px 151 5.992151 6 C py
Vector 226 Occ=0.000000D+00 E= 1.036383D+00
MO Center= -5.2D-03, 1.3D+00, -1.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 10.990308 16 C s 151 10.846137 6 C py
286 9.149984 11 C py 393 8.704937 15 C px
446 8.720212 17 C s 313 8.158396 12 O py
178 -7.742743 7 C py 338 -7.694270 13 C s
420 7.342944 16 C px 281 7.120721 11 C px
Vector 227 Occ=0.000000D+00 E= 1.039322D+00
MO Center= -2.2D-02, 1.2D+00, -2.1D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 8.244960 8 C py 311 -6.996859 12 O s
176 -5.470926 7 C s 200 -5.476198 8 C px
419 -5.432080 16 C s 257 5.383474 10 C s
14 5.187689 1 O s 230 -4.914077 9 O s
68 4.689887 3 C s 338 4.566259 13 C s
Vector 228 Occ=0.000000D+00 E= 1.052350D+00
MO Center= 1.9D-01, -9.7D-01, -1.4D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 8.499277 12 O py 443 -8.537774 17 C px
258 8.314122 10 C px 415 8.312514 16 C s
199 7.652745 8 C s 254 7.682341 10 C px
473 -7.288646 18 O s 255 -7.080378 10 C py
392 -6.768116 15 C s 68 -6.019593 3 C s
Vector 229 Occ=0.000000D+00 E= 1.054269D+00
MO Center= 3.5D-01, -7.1D-01, 1.6D-04, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.176085 7 C pz 337 -0.998366 13 C pz
40 -0.882043 2 C pz 67 0.813891 3 C pz
202 -0.802373 8 C pz 283 0.682837 11 C pz
287 0.574947 11 C pz 148 -0.564840 6 C pz
391 0.538172 15 C pz 121 0.524007 5 C pz
Vector 230 Occ=0.000000D+00 E= 1.066227D+00
MO Center= -4.1D-01, -1.9D-01, 5.8D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 8.500415 4 C s 41 -7.705545 2 C s
14 6.887439 1 O s 311 -5.947278 12 O s
172 -5.903291 7 C s 286 5.862865 11 C py
69 -5.712113 3 C px 205 5.630615 8 C py
338 5.550327 13 C s 38 5.075274 2 C px
Vector 231 Occ=0.000000D+00 E= 1.083764D+00
MO Center= -2.4D-01, 1.1D+00, -3.3D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.396583 7 C pz 40 -1.181023 2 C pz
256 0.942655 10 C pz 202 -0.839981 8 C pz
67 0.816882 3 C pz 445 -0.802045 17 C pz
506 -0.773053 20 H pz 44 -0.530966 2 C pz
418 0.521028 16 C pz 546 -0.513355 24 H pz
Vector 232 Occ=0.000000D+00 E= 1.086950D+00
MO Center= -9.5D-02, -8.2D-01, -1.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.743751 3 C s 205 13.100407 8 C py
285 -10.719894 11 C px 122 -10.333315 5 C s
95 -10.007652 4 C s 96 8.314250 4 C px
420 7.560177 16 C px 257 7.053642 10 C s
69 6.814754 3 C px 150 6.173207 6 C px
Vector 233 Occ=0.000000D+00 E= 1.092108D+00
MO Center= 6.9D-03, 3.8D-01, 1.8D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 8.491515 6 C py 37 7.834175 2 C s
311 7.801536 12 O s 118 -7.346411 5 C s
338 -6.859617 13 C s 419 6.711406 16 C s
176 6.609050 7 C s 200 -6.318949 8 C px
286 -6.024650 11 C py 43 5.876776 2 C py
Vector 234 Occ=0.000000D+00 E= 1.099395D+00
MO Center= -1.8D-01, 2.8D-01, 2.8D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 10.368095 4 C s 151 -5.840316 6 C py
38 5.486521 2 C px 415 5.338043 16 C s
392 4.954230 15 C s 146 4.868786 6 C px
254 4.755182 10 C px 420 -4.763446 16 C px
205 -4.535278 8 C py 280 -4.519736 11 C s
Vector 235 Occ=0.000000D+00 E= 1.112515D+00
MO Center= 6.4D-01, -7.2D-01, 4.9D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 12.413696 3 C s 336 -11.429371 13 C py
281 11.362001 11 C px 176 -9.152317 7 C s
254 9.122140 10 C px 388 -8.899707 15 C s
286 8.663987 11 C py 91 -8.421822 4 C s
415 8.077328 16 C s 443 -8.015083 17 C px
Vector 236 Occ=0.000000D+00 E= 1.120757D+00
MO Center= 9.8D-01, 1.9D+00, -4.2D-04, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.053566 5 C pz 94 -1.637939 4 C pz
148 -1.343868 6 C pz 256 -1.080994 10 C pz
526 -0.999385 22 H pz 67 0.898814 3 C pz
445 0.751487 17 C pz 506 -0.521773 20 H pz
105 0.514099 4 C d -1 98 0.482204 4 C pz
Vector 237 Occ=0.000000D+00 E= 1.129955D+00
MO Center= -2.0D-01, -1.6D-01, 1.0D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.111984 3 C s 122 -10.472651 5 C s
177 9.402777 7 C px 257 8.862415 10 C s
205 8.760171 8 C py 258 -8.470974 10 C px
176 -8.408025 7 C s 282 -6.709724 11 C py
392 6.313567 15 C s 311 6.008402 12 O s
Vector 238 Occ=0.000000D+00 E= 1.131019D+00
MO Center= 2.4D-01, 1.3D+00, -1.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -1.361058 4 C pz 67 1.320745 3 C pz
256 1.258312 10 C pz 152 -1.237564 6 C pz
283 -1.144878 11 C pz 179 1.115695 7 C pz
148 0.851806 6 C pz 175 -0.836513 7 C pz
287 0.635694 11 C pz 132 0.583008 5 C d -1
Vector 239 Occ=0.000000D+00 E= 1.138670D+00
MO Center= -3.2D-01, -6.2D-01, 6.2D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 10.898193 16 C s 258 9.408047 10 C px
338 -9.230514 13 C s 201 -7.211343 8 C py
205 -6.804240 8 C py 68 -6.658064 3 C s
286 6.000509 11 C py 149 -5.809963 6 C s
177 -5.520753 7 C px 280 -5.306956 11 C s
Vector 240 Occ=0.000000D+00 E= 1.146431D+00
MO Center= 4.0D-01, -7.6D-01, -9.5D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 10.802606 8 C py 257 10.713940 10 C s
151 10.424363 6 C py 415 -9.853509 16 C s
446 9.621856 17 C s 258 -8.790065 10 C px
64 -8.620227 3 C s 442 8.622134 17 C s
37 8.561920 2 C s 95 -8.579469 4 C s
Vector 241 Occ=0.000000D+00 E= 1.160301D+00
MO Center= 6.0D-01, -2.0D-01, 4.7D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 2.043915 11 C pz 260 -1.848389 10 C pz
418 -1.462168 16 C pz 391 1.421251 15 C pz
341 -1.015462 13 C pz 94 0.939855 4 C pz
148 0.899685 6 C pz 314 -0.895164 12 O pz
445 0.895652 17 C pz 67 -0.885834 3 C pz
Vector 242 Occ=0.000000D+00 E= 1.177597D+00
MO Center= 3.9D-01, 1.3D+00, 5.9D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 14.038033 5 C s 91 -12.768519 4 C s
64 12.253689 3 C s 281 -9.769976 11 C px
37 -9.321681 2 C s 253 -8.516157 10 C s
334 8.168992 13 C s 172 -8.051717 7 C s
176 7.241001 7 C s 205 -7.084116 8 C py
Vector 243 Occ=0.000000D+00 E= 1.192562D+00
MO Center= 1.8D-01, -3.7D-01, -3.6D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.825373 2 C pz 121 0.681439 5 C pz
256 0.652766 10 C pz 445 -0.638663 17 C pz
546 -0.625982 24 H pz 536 -0.602664 23 H pz
67 -0.577038 3 C pz 449 -0.530406 17 C pz
506 0.508834 20 H pz 80 -0.501896 3 C d 1
Vector 244 Occ=0.000000D+00 E= 1.199332D+00
MO Center= 3.3D-01, -1.3D+00, 1.2D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 12.542603 8 C py 68 9.556369 3 C s
257 9.249946 10 C s 281 -9.232856 11 C px
176 -8.959697 7 C s 419 -9.000475 16 C s
334 8.323021 13 C s 122 -7.358181 5 C s
177 7.360869 7 C px 415 7.348634 16 C s
Vector 245 Occ=0.000000D+00 E= 1.205406D+00
MO Center= -1.4D-02, 2.8D-01, -5.4D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.132531 7 C pz 206 -1.516228 8 C pz
44 -1.380638 2 C pz 148 -1.254701 6 C pz
260 1.215940 10 C pz 175 1.130113 7 C pz
152 -0.861795 6 C pz 314 0.857914 12 O pz
287 -0.830969 11 C pz 13 -0.819539 1 O pz
Vector 246 Occ=0.000000D+00 E= 1.221546D+00
MO Center= -2.6D-01, 1.9D+00, 2.7D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 11.340143 10 C s 172 11.205139 7 C s
64 -8.363491 3 C s 257 7.922273 10 C s
176 -7.495912 7 C s 199 -7.382261 8 C s
286 7.301292 11 C py 205 6.545459 8 C py
149 -6.473648 6 C s 177 6.176697 7 C px
Vector 247 Occ=0.000000D+00 E= 1.230657D+00
MO Center= -6.7D-01, 1.2D+00, -1.1D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 28.197446 2 C s 172 -17.544796 7 C s
174 -12.028260 7 C py 255 9.762233 10 C py
39 -9.053826 2 C py 173 9.031119 7 C px
442 8.311152 17 C s 64 -8.161115 3 C s
444 7.595073 17 C py 176 -7.028258 7 C s
Vector 248 Occ=0.000000D+00 E= 1.232052D+00
MO Center= -2.0D-04, -5.0D-02, 3.2D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.994689 10 C pz 287 -1.544107 11 C pz
283 -1.132595 11 C pz 44 1.094096 2 C pz
256 1.082618 10 C pz 445 -1.051386 17 C pz
314 0.998113 12 O pz 418 0.927593 16 C pz
449 -0.913132 17 C pz 13 0.899244 1 O pz
Vector 249 Occ=0.000000D+00 E= 1.239998D+00
MO Center= -4.5D-01, 9.8D-02, 5.9D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 25.615777 6 C s 280 17.091533 11 C s
253 -15.844798 10 C s 118 -15.179106 5 C s
173 -14.969367 7 C px 172 -14.825852 7 C s
64 -13.377757 3 C s 415 -11.877145 16 C s
442 11.560434 17 C s 95 11.211076 4 C s
Vector 250 Occ=0.000000D+00 E= 1.241504D+00
MO Center= -1.6D+00, 1.6D+00, -3.9D-04, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.640459 2 C pz 179 -2.387170 7 C pz
13 1.834303 1 O pz 17 -1.374571 1 O pz
175 1.176713 7 C pz 71 -1.147503 3 C pz
40 -0.980337 2 C pz 152 0.916181 6 C pz
148 -0.697390 6 C pz 9 -0.658155 1 O pz
Vector 251 Occ=0.000000D+00 E= 1.257453D+00
MO Center= -5.4D-01, -1.1D+00, -2.6D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 -21.416453 7 C s 442 -21.241544 17 C s
145 20.629330 6 C s 91 15.927634 4 C s
64 -13.860618 3 C s 118 -13.028981 5 C s
415 12.854923 16 C s 205 9.651447 8 C py
176 -9.251463 7 C s 257 9.204516 10 C s
Vector 252 Occ=0.000000D+00 E= 1.269504D+00
MO Center= -2.1D+00, -2.4D+00, -1.6D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.135815 17 C pz 260 -2.778520 10 C pz
472 2.108566 18 O pz 476 -1.647921 18 O pz
422 -1.330392 16 C pz 179 1.017122 7 C pz
44 -0.955321 2 C pz 287 0.900626 11 C pz
468 -0.736493 18 O pz 256 0.617964 10 C pz
Vector 253 Occ=0.000000D+00 E= 1.269855D+00
MO Center= -8.8D-01, 5.8D-01, 2.7D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 10.938000 8 C s 205 10.467728 8 C py
257 9.234380 10 C s 64 9.146677 3 C s
176 -9.056443 7 C s 91 -8.559499 4 C s
388 8.075389 15 C s 177 6.976279 7 C px
68 6.896410 3 C s 41 -6.074150 2 C s
Vector 254 Occ=0.000000D+00 E= 1.278669D+00
MO Center= 1.7D-01, -1.2D-03, -2.8D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 22.886124 11 C s 91 -18.850490 4 C s
118 18.741277 5 C s 145 -18.828091 6 C s
388 16.291443 15 C s 254 -16.175386 10 C px
334 -16.007069 13 C s 415 -14.433632 16 C s
64 13.022637 3 C s 119 -10.407149 5 C px
Vector 255 Occ=0.000000D+00 E= 1.289065D+00
MO Center= -2.8D-01, -4.3D-02, 2.7D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 1.463838 9 O pz 206 1.434650 8 C pz
310 -1.384066 12 O pz 233 -1.320129 9 O pz
314 1.149744 12 O pz 152 -0.857197 6 C pz
287 -0.716087 11 C pz 253 0.667062 10 C s
215 -0.540928 8 C d 1 175 -0.461109 7 C pz
Vector 256 Occ=0.000000D+00 E= 1.289581D+00
MO Center= -1.0D+00, -1.7D-02, -2.4D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 21.076198 10 C s 201 13.749049 8 C py
172 -13.549769 7 C s 37 9.296752 2 C s
173 9.206151 7 C px 91 8.947836 4 C s
64 -8.472616 3 C s 254 -8.475203 10 C px
442 -7.651751 17 C s 176 6.077798 7 C s
Vector 257 Occ=0.000000D+00 E= 1.303400D+00
MO Center= -6.2D-03, 5.1D-01, -8.4D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 22.834801 10 C s 91 -13.710703 4 C s
388 -13.614374 15 C s 64 12.643949 3 C s
280 -11.575053 11 C s 442 -11.140926 17 C s
415 9.599254 16 C s 199 -9.353763 8 C s
334 8.965672 13 C s 172 8.080688 7 C s
Vector 258 Occ=0.000000D+00 E= 1.312008D+00
MO Center= 3.4D-01, -1.5D+00, -9.5D-04, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.632346 10 C pz 287 -1.583988 11 C pz
341 1.531184 13 C pz 206 -1.301731 8 C pz
179 1.075641 7 C pz 449 -1.073672 17 C pz
364 1.037831 14 O pz 445 1.017260 17 C pz
229 -0.933878 9 O pz 368 -0.904285 14 O pz
Vector 259 Occ=0.000000D+00 E= 1.313579D+00
MO Center= -4.4D-01, 1.1D+00, 1.6D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 12.741983 11 C s 172 -10.974225 7 C s
39 -9.613574 2 C py 254 -8.827485 10 C px
334 -8.049466 13 C s 91 7.099219 4 C s
442 6.674524 17 C s 201 6.615627 8 C py
253 -6.300595 10 C s 255 6.088492 10 C py
Vector 260 Occ=0.000000D+00 E= 1.328268D+00
MO Center= 4.2D-01, -3.2D-01, -6.0D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 2.085095 8 C pz 179 -1.522242 7 C pz
341 1.518227 13 C pz 229 1.341224 9 O pz
310 1.282711 12 O pz 152 1.241586 6 C pz
233 -1.193360 9 O pz 364 1.109113 14 O pz
368 -1.043970 14 O pz 148 -0.942789 6 C pz
Vector 261 Occ=0.000000D+00 E= 1.336498D+00
MO Center= 3.1D-01, -1.3D+00, -4.0D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 17.293916 16 C s 172 16.474052 7 C s
145 -14.620683 6 C s 118 14.179402 5 C s
91 -12.657691 4 C s 280 -9.788016 11 C s
64 8.930761 3 C s 37 -8.495167 2 C s
443 -7.870620 17 C px 442 -7.456535 17 C s
Vector 262 Occ=0.000000D+00 E= 1.349895D+00
MO Center= 1.2D+00, -7.7D-01, 4.0D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 15.265076 2 C s 64 -14.754071 3 C s
145 12.094338 6 C s 174 -10.259552 7 C py
253 -9.204516 10 C s 172 -8.945455 7 C s
38 8.689241 2 C px 335 8.152800 13 C px
91 7.890325 4 C s 280 7.398007 11 C s
Vector 263 Occ=0.000000D+00 E= 1.355398D+00
MO Center= 4.1D-01, 2.0D+00, -5.3D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.147156 7 C pz 132 -0.950628 5 C d -1
152 -0.914209 6 C pz 51 -0.862896 2 C d -1
78 -0.737314 3 C d -1 134 -0.701114 5 C d 1
107 -0.672060 4 C d 1 67 0.629545 3 C pz
53 0.565593 2 C d 1 188 -0.513986 7 C d 1
Vector 264 Occ=0.000000D+00 E= 1.366426D+00
MO Center= 3.0D-01, -9.5D-01, 2.2D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -20.800046 15 C s 415 19.179775 16 C s
334 19.000777 13 C s 255 -15.759566 10 C py
199 14.143992 8 C s 442 -13.775361 17 C s
282 10.663884 11 C py 389 8.592049 15 C px
443 -8.420804 17 C px 416 8.363822 16 C px
Vector 265 Occ=0.000000D+00 E= 1.366675D+00
MO Center= 2.7D-01, -6.8D-01, -2.9D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 1.051318 10 C pz 388 -0.994917 15 C s
415 0.925970 16 C s 334 0.915124 13 C s
456 -0.815360 17 C d -1 255 -0.765091 10 C py
348 -0.718296 13 C d -1 199 0.701078 8 C s
202 -0.688453 8 C pz 152 -0.662908 6 C pz
Vector 266 Occ=0.000000D+00 E= 1.373897D+00
MO Center= 2.0D+00, -1.2D+00, 1.8D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 3.088612 11 C pz 341 -3.066572 13 C pz
260 -2.014916 10 C pz 364 -1.600761 14 O pz
368 1.433919 14 O pz 395 1.422786 15 C pz
310 1.060556 12 O pz 314 -0.964665 12 O pz
449 0.892177 17 C pz 337 0.840381 13 C pz
Vector 267 Occ=0.000000D+00 E= 1.376804D+00
MO Center= 1.2D-01, 3.9D-01, -2.6D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 22.431966 10 C s 442 -16.896698 17 C s
37 13.870883 2 C s 255 -13.906327 10 C py
174 -12.567907 7 C py 64 -9.282829 3 C s
444 -9.104529 17 C py 282 8.960331 11 C py
147 8.816857 6 C py 388 -8.809084 15 C s
Vector 268 Occ=0.000000D+00 E= 1.383239D+00
MO Center= 4.5D-01, 8.3D-01, 1.2D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 19.949064 5 C s 174 18.835239 7 C py
199 18.520657 8 C s 37 -16.329940 2 C s
145 -14.032119 6 C s 147 -13.446497 6 C py
253 -11.662071 10 C s 64 10.961999 3 C s
91 -10.308698 4 C s 38 -9.024433 2 C px
Vector 269 Occ=0.000000D+00 E= 1.390990D+00
MO Center= 3.8D-01, 4.1D-01, -8.6D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 12.276179 17 C s 172 11.766536 7 C s
146 8.113392 6 C px 91 7.655140 4 C s
280 -6.831973 11 C s 255 6.644901 10 C py
37 -6.048872 2 C s 444 5.575745 17 C py
254 5.534359 10 C px 118 -5.296368 5 C s
Vector 270 Occ=0.000000D+00 E= 1.403470D+00
MO Center= -8.4D-02, 9.7D-01, -3.0D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.765544 7 C pz 287 1.501926 11 C pz
260 -1.456935 10 C pz 175 -1.282966 7 C pz
152 -1.263181 6 C pz 44 -1.014363 2 C pz
449 1.007616 17 C pz 80 0.895628 3 C d 1
51 -0.838674 2 C d -1 341 -0.738094 13 C pz
Vector 271 Occ=0.000000D+00 E= 1.408225D+00
MO Center= -6.4D-04, 1.2D+00, 1.2D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 13.426099 8 C s 255 -13.408213 10 C py
172 -12.020036 7 C s 64 10.369267 3 C s
145 -10.046877 6 C s 442 -9.806008 17 C s
120 -8.877428 5 C py 39 -7.749578 2 C py
200 6.571732 8 C px 37 6.168894 2 C s
Vector 272 Occ=0.000000D+00 E= 1.410859D+00
MO Center= -6.2D-02, 5.1D-01, 1.0D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 9.594522 8 C s 253 -7.119578 10 C s
172 -6.244779 7 C s 200 5.556244 8 C px
120 4.832085 5 C py 415 4.796309 16 C s
39 -4.552045 2 C py 255 -4.559997 10 C py
65 -4.211463 3 C px 145 3.681016 6 C s
Vector 273 Occ=0.000000D+00 E= 1.411433D+00
MO Center= 4.6D-01, -3.4D-01, 2.7D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 1.062268 15 C d 1 431 0.894365 16 C d 1
107 -0.863318 4 C d 1 186 -0.797165 7 C d -1
337 0.735667 13 C pz 267 -0.639516 10 C d -1
80 -0.593635 3 C d 1 40 0.590047 2 C pz
152 0.550972 6 C pz 445 -0.520116 17 C pz
Vector 274 Occ=0.000000D+00 E= 1.418430D+00
MO Center= 3.2D-01, -1.9D+00, 5.4D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 10.655613 10 C s 205 10.104328 8 C py
176 -9.826877 7 C s 37 9.487206 2 C s
389 -9.501109 15 C px 118 -9.387475 5 C s
442 -9.343515 17 C s 416 -8.812869 16 C px
145 8.030850 6 C s 446 7.781432 17 C s
Vector 275 Occ=0.000000D+00 E= 1.425626D+00
MO Center= 5.0D-01, 1.6D+00, 1.3D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 9.559525 5 C s 199 -8.874886 8 C s
39 -7.925221 2 C py 65 -7.005865 3 C px
254 -6.689240 10 C px 68 6.538685 3 C s
280 5.728398 11 C s 442 -5.501302 17 C s
392 5.247859 15 C s 92 -5.220531 4 C px
Vector 276 Occ=0.000000D+00 E= 1.427253D+00
MO Center= -4.1D-01, 6.9D-01, -9.1D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 17.295179 4 C s 149 -9.662132 6 C s
174 9.089144 7 C py 199 9.068782 8 C s
415 7.164551 16 C s 200 7.091596 8 C px
39 6.165262 2 C py 68 -6.141917 3 C s
419 5.964429 16 C s 443 -5.543114 17 C px
Vector 277 Occ=0.000000D+00 E= 1.443094D+00
MO Center= 8.4D-01, 1.6D-01, 2.6D-05, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.927464 5 C s 68 -8.718404 3 C s
149 8.655219 6 C s 392 -8.508338 15 C s
118 -8.337934 5 C s 91 7.725886 4 C s
340 -7.200403 13 C py 97 6.023096 4 C py
415 5.755554 16 C s 284 5.695490 11 C s
Vector 278 Occ=0.000000D+00 E= 1.457731D+00
MO Center= 3.5D-01, 2.4D-01, -7.1D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 1.062062 10 C pz 78 0.894102 3 C d -1
105 -0.736095 4 C d -1 296 -0.732145 11 C d 1
431 -0.732150 16 C d 1 310 -0.716786 12 O pz
260 -0.709295 10 C pz 456 -0.661897 17 C d -1
283 -0.559306 11 C pz 402 0.554561 15 C d -1
Vector 279 Occ=0.000000D+00 E= 1.459717D+00
MO Center= 5.5D-01, -1.4D+00, 5.1D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 17.137451 13 C s 280 -11.898031 11 C s
37 -11.625603 2 C s 173 -9.862659 7 C px
335 -8.563380 13 C px 390 -8.015951 15 C py
254 7.852316 10 C px 415 7.644399 16 C s
174 7.462465 7 C py 442 -7.193537 17 C s
Vector 280 Occ=0.000000D+00 E= 1.463199D+00
MO Center= 1.7D-02, -9.2D-02, 2.1D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 1.227043 11 C pz 260 -0.914526 10 C pz
283 -0.827254 11 C pz 188 0.820018 7 C d 1
152 -0.734477 6 C pz 148 0.722968 6 C pz
213 -0.705519 8 C d -1 269 -0.694399 10 C d 1
105 0.662079 4 C d -1 341 -0.665073 13 C pz
Vector 281 Occ=0.000000D+00 E= 1.471318D+00
MO Center= -7.5D-03, 8.6D-01, -2.7D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -9.814967 16 C s 95 9.696960 4 C s
338 8.930988 13 C s 37 -7.157966 2 C s
393 -6.818826 15 C px 420 -6.789902 16 C px
43 -6.477188 2 C py 145 6.341723 6 C s
174 6.274533 7 C py 199 5.961649 8 C s
Vector 282 Occ=0.000000D+00 E= 1.479155D+00
MO Center= 6.6D-02, -3.7D-01, 4.8D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 20.136187 8 C s 172 -12.133031 7 C s
255 -8.729419 10 C py 334 8.701955 13 C s
280 -8.009680 11 C s 145 -7.336640 6 C s
118 7.272006 5 C s 173 7.273191 7 C px
442 -6.953296 17 C s 122 -6.606902 5 C s
Vector 283 Occ=0.000000D+00 E= 1.489524D+00
MO Center= 2.8D-01, 1.0D+00, 1.5D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 14.711352 6 C py 257 11.612354 10 C s
199 -11.422235 8 C s 286 9.989230 11 C py
176 -9.763792 7 C s 446 9.795638 17 C s
37 8.539567 2 C s 205 8.260827 8 C py
174 -8.210547 7 C py 41 -7.580521 2 C s
Vector 284 Occ=0.000000D+00 E= 1.502763D+00
MO Center= -2.4D-01, -2.3D-01, -2.9D-04, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -1.138456 10 C d -1 202 1.085426 8 C pz
215 -0.987615 8 C d 1 186 0.978495 7 C d -1
206 -0.584972 8 C pz 404 0.579833 15 C d 1
107 0.531921 4 C d 1 431 0.515454 16 C d 1
40 -0.497903 2 C pz 134 -0.494700 5 C d 1
Vector 285 Occ=0.000000D+00 E= 1.508149D+00
MO Center= 7.5D-02, 2.3D+00, 1.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 11.358964 2 C s 118 -10.134580 5 C s
66 8.831912 3 C py 91 8.342408 4 C s
172 8.349526 7 C s 93 -7.715888 4 C py
145 -7.262099 6 C s 95 6.851946 4 C s
64 -6.788232 3 C s 146 6.463850 6 C px
Vector 286 Occ=0.000000D+00 E= 1.510815D+00
MO Center= 2.6D-01, -3.6D-01, -2.4D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
444 14.570795 17 C py 254 12.865688 10 C px
255 10.296421 10 C py 95 -9.878033 4 C s
416 -9.112045 16 C px 281 8.494665 11 C px
118 -8.202685 5 C s 442 8.150429 17 C s
280 -7.944716 11 C s 91 7.234441 4 C s
Vector 287 Occ=0.000000D+00 E= 1.534244D+00
MO Center= 7.7D-01, -1.3D+00, -3.9D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 9.357744 11 C s 336 -6.410966 13 C py
254 -6.340657 10 C px 95 -5.743112 4 C s
388 -5.614523 15 C s 91 5.491222 4 C s
37 5.443103 2 C s 64 -4.891455 3 C s
118 -4.634560 5 C s 43 4.199220 2 C py
Vector 288 Occ=0.000000D+00 E= 1.541596D+00
MO Center= 4.2D-01, -1.5D+00, 1.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 12.370479 17 C s 338 -11.037285 13 C s
419 10.934993 16 C s 176 10.282274 7 C s
255 8.431129 10 C py 146 8.141298 6 C px
393 7.580398 15 C px 340 7.094372 13 C py
286 -7.012430 11 C py 257 -6.954402 10 C s
Vector 289 Occ=0.000000D+00 E= 1.550067D+00
MO Center= 8.5D-02, -8.7D-01, -2.7D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 15.491102 17 C s 334 -13.810400 13 C s
254 12.713648 10 C px 281 12.045521 11 C px
173 -10.779510 7 C px 146 -9.313349 6 C px
280 -8.038243 11 C s 417 -7.944594 16 C py
415 -7.729884 16 C s 39 7.677280 2 C py
Vector 290 Occ=0.000000D+00 E= 1.564561D+00
MO Center= -1.1D+00, 1.7D+00, -8.0D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 7.917053 7 C px 254 -7.714077 10 C px
69 7.639787 3 C px 37 7.128583 2 C s
146 7.026521 6 C px 201 6.902330 8 C py
340 6.587851 13 C py 64 -6.219816 3 C s
199 -6.035176 8 C s 68 6.002443 3 C s
Vector 291 Occ=0.000000D+00 E= 1.571010D+00
MO Center= -7.9D-01, -6.0D-01, -1.8D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.061976 8 C s 95 6.389637 4 C s
174 5.699936 7 C py 388 5.177225 15 C s
151 -5.049771 6 C py 145 -4.918572 6 C s
173 4.915204 7 C px 253 -4.770663 10 C s
420 -4.793818 16 C px 336 4.440060 13 C py
Vector 292 Occ=0.000000D+00 E= 1.597070D+00
MO Center= 3.5D-03, 7.4D-01, -4.9D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 5.112306 11 C s 442 -4.180310 17 C s
420 -3.979358 16 C px 151 -3.949921 6 C py
286 -3.773107 11 C py 173 3.699536 7 C px
254 -3.518852 10 C px 446 -3.366044 17 C s
549 -3.234376 25 H s 419 -3.193963 16 C s
Vector 293 Occ=0.000000D+00 E= 1.597097D+00
MO Center= -8.8D-01, -1.3D+00, 6.2D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 8.982285 11 C s 442 -7.423871 17 C s
420 -7.015100 16 C px 151 -6.905082 6 C py
173 6.581555 7 C px 286 -6.531000 11 C py
254 -6.255176 10 C px 446 -5.896997 17 C s
549 -5.651594 25 H s 419 -5.588866 16 C s
Vector 294 Occ=0.000000D+00 E= 1.598298D+00
MO Center= 8.6D-01, 2.8D+00, -5.0D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 19.354788 4 C s 149 -11.261316 6 C s
43 -10.394854 2 C py 69 -9.347549 3 C px
392 7.678944 15 C s 96 -7.352288 4 C px
199 7.123096 8 C s 41 -7.048153 2 C s
203 -6.885098 8 C s 286 6.460100 11 C py
Vector 295 Occ=0.000000D+00 E= 1.613282D+00
MO Center= 4.8D-01, -2.4D+00, 2.0D-04, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 -1.315273 16 C d -1 402 1.289142 15 C d -1
337 -1.273692 13 C pz 422 1.252124 16 C pz
445 1.254127 17 C pz 283 1.216562 11 C pz
395 -1.184063 15 C pz 449 -1.182711 17 C pz
341 1.172477 13 C pz 418 -1.132315 16 C pz
Vector 296 Occ=0.000000D+00 E= 1.619793D+00
MO Center= 3.4D-01, -4.0D-01, -1.4D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -18.553784 11 C px 173 18.383502 7 C px
146 18.074703 6 C px 254 -17.510093 10 C px
255 -16.500771 10 C py 444 -16.528393 17 C py
174 -15.860252 7 C py 39 -15.381407 2 C py
37 14.820041 2 C s 147 13.055061 6 C py
Vector 297 Occ=0.000000D+00 E= 1.627004D+00
MO Center= -1.3D+00, 2.1D-01, 2.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 10.512032 8 C s 172 -9.342985 7 C s
253 -9.150441 10 C s 254 7.202970 10 C px
444 7.168113 17 C py 95 -6.513913 4 C s
416 -5.808140 16 C px 336 -5.643676 13 C py
39 -5.206282 2 C py 338 -4.855204 13 C s
Vector 298 Occ=0.000000D+00 E= 1.656755D+00
MO Center= 5.4D-01, -1.6D-01, 1.1D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 1.119362 11 C d 1 269 1.085464 10 C d 1
105 -0.958873 4 C d -1 134 -0.923239 5 C d 1
431 -0.854516 16 C d 1 161 0.835247 6 C d 1
456 -0.821937 17 C d -1 175 -0.775564 7 C pz
44 -0.770554 2 C pz 98 -0.770902 4 C pz
Vector 299 Occ=0.000000D+00 E= 1.689188D+00
MO Center= -8.1D-01, -1.1D+00, 6.3D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 8.832610 6 C s 280 -7.727929 11 C s
442 7.489872 17 C s 254 6.911951 10 C px
173 -6.383803 7 C px 259 5.766704 10 C py
549 -5.138775 25 H s 444 4.829507 17 C py
178 4.685416 7 C py 419 -4.483798 16 C s
Vector 300 Occ=0.000000D+00 E= 1.697834D+00
MO Center= 1.6D-02, 1.1D+00, -7.4D-04, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -1.311604 6 C d 1 132 1.240818 5 C d -1
188 -1.224288 7 C d 1 107 0.979154 4 C d 1
51 -0.961035 2 C d -1 80 0.905680 3 C d 1
287 -0.639858 11 C pz 294 0.639231 11 C d -1
159 0.625591 6 C d -1 186 -0.615937 7 C d -1
Vector 301 Occ=0.000000D+00 E= 1.699240D+00
MO Center= -4.2D-03, 9.3D-01, 4.6D-04, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.640077 8 C s 280 -6.716584 11 C s
37 -6.596621 2 C s 282 6.019583 11 C py
336 5.697547 13 C py 174 4.775240 7 C py
178 4.711066 7 C py 257 4.529042 10 C s
255 -4.439840 10 C py 176 -4.229030 7 C s
Vector 302 Occ=0.000000D+00 E= 1.717374D+00
MO Center= 9.1D-02, -3.8D-01, -1.9D-04, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
444 9.641153 17 C py 255 8.651569 10 C py
254 6.877644 10 C px 281 6.754235 11 C px
442 6.390658 17 C s 416 -5.990732 16 C px
39 5.828239 2 C py 37 -5.599867 2 C s
173 -5.517965 7 C px 174 5.398535 7 C py
Vector 303 Occ=0.000000D+00 E= 1.738852D+00
MO Center= 4.9D-01, -1.9D+00, 6.8D-05, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 4.799117 10 C s 334 -3.963403 13 C s
421 -3.466009 16 C py 147 -3.438735 6 C py
280 -3.314029 11 C s 393 -3.177066 15 C px
120 -3.138239 5 C py 37 3.058545 2 C s
529 3.037481 23 H s 394 2.792978 15 C py
Vector 304 Occ=0.000000D+00 E= 1.751640D+00
MO Center= 2.4D-01, 1.2D+00, 2.8D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 7.322389 4 C s 145 6.749334 6 C s
172 -5.851532 7 C s 281 -4.195856 11 C px
280 -4.050957 11 C s 201 4.005511 8 C py
43 -3.694816 2 C py 10 3.595404 1 O s
174 3.369266 7 C py 91 3.291839 4 C s
Vector 305 Occ=0.000000D+00 E= 1.767769D+00
MO Center= 5.9D-01, 6.7D-01, -1.1D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 8.929605 11 C s 145 -6.171840 6 C s
257 4.307503 10 C s 39 -4.230525 2 C py
177 4.226731 7 C px 68 3.810381 3 C s
258 -3.828520 10 C px 64 3.767645 3 C s
176 -3.573212 7 C s 172 -3.471934 7 C s
Vector 306 Occ=0.000000D+00 E= 1.784437D+00
MO Center= 9.2D-01, 1.4D-01, -6.2D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 7.324329 10 C s 176 -6.380028 7 C s
257 5.643900 10 C s 174 -5.072082 7 C py
338 4.976717 13 C s 286 4.856282 11 C py
419 -4.554316 16 C s 388 -4.476583 15 C s
205 4.394148 8 C py 91 4.309169 4 C s
Vector 307 Occ=0.000000D+00 E= 1.800244D+00
MO Center= 1.8D-01, 2.3D-01, -5.3D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 6.498330 8 C s 286 6.496941 11 C py
419 6.107179 16 C s 151 5.913239 6 C py
173 5.865546 7 C px 201 5.660010 8 C py
280 -5.535982 11 C s 338 -4.952710 13 C s
172 -4.732600 7 C s 149 -4.401241 6 C s
Vector 308 Occ=0.000000D+00 E= 1.827638D+00
MO Center= -1.9D-01, -3.9D-01, 1.2D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 16.162675 8 C s 118 11.336192 5 C s
145 -8.971047 6 C s 254 8.625103 10 C px
253 -7.569641 10 C s 91 -7.510451 4 C s
280 -5.766993 11 C s 442 5.576922 17 C s
334 5.473416 13 C s 469 -5.129834 18 O s
Vector 309 Occ=0.000000D+00 E= 1.835653D+00
MO Center= -3.7D-01, 2.2D+00, -1.4D-05, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 21.285916 4 C s 91 -15.461240 4 C s
64 13.381342 3 C s 37 -12.374455 2 C s
118 11.350883 5 C s 43 -11.130144 2 C py
205 -9.709339 8 C py 149 -9.273102 6 C s
173 -9.246509 7 C px 392 8.996403 15 C s
Vector 310 Occ=0.000000D+00 E= 1.855531D+00
MO Center= 1.6D+00, -2.2D+00, -1.6D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 16.425550 13 C s 415 14.313106 16 C s
388 -13.871014 15 C s 442 -13.198355 17 C s
280 -12.643117 11 C s 255 -7.373843 10 C py
282 6.800742 11 C py 335 -6.140247 13 C px
118 -5.783425 5 C s 253 5.748199 10 C s
Vector 311 Occ=0.000000D+00 E= 1.872603D+00
MO Center= 1.0D+00, -1.5D+00, -2.6D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -9.992301 15 C s 91 9.571668 4 C s
415 9.317578 16 C s 118 -8.860829 5 C s
145 8.203900 6 C s 64 -7.270743 3 C s
178 6.378249 7 C py 286 6.265380 11 C py
334 6.196937 13 C s 176 -6.152254 7 C s
Vector 312 Occ=0.000000D+00 E= 1.880957D+00
MO Center= 9.7D-02, 5.9D-01, -8.2D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 25.075328 4 C s 91 -21.098057 4 C s
118 20.123645 5 C s 64 16.781035 3 C s
145 -12.004921 6 C s 149 -10.171807 6 C s
392 8.835006 15 C s 41 -8.006437 2 C s
448 8.007033 17 C py 203 -7.585154 8 C s
Vector 313 Occ=0.000000D+00 E= 1.887745D+00
MO Center= -1.6D+00, 4.6D-02, 1.5D-05, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.512168 7 C pz 260 -1.228758 10 C pz
44 -1.005392 2 C pz 213 0.999384 8 C d -1
240 -0.889835 9 O d -1 449 0.857551 17 C pz
152 -0.679726 6 C pz 269 0.492769 10 C d 1
287 0.484764 11 C pz 175 -0.478884 7 C pz
Vector 314 Occ=0.000000D+00 E= 1.895515D+00
MO Center= -2.4D-01, 3.2D-01, 1.1D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 11.943270 8 C s 253 -9.818011 10 C s
64 7.940181 3 C s 255 -6.130475 10 C py
95 5.832446 4 C s 172 -5.728668 7 C s
281 -4.887829 11 C px 282 4.584347 11 C py
389 3.982344 15 C px 420 -3.990125 16 C px
Vector 315 Occ=0.000000D+00 E= 1.915396D+00
MO Center= 3.9D-01, 1.5D-01, -1.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 9.186469 4 C s 145 -8.075004 6 C s
91 -7.965555 4 C s 118 7.200993 5 C s
254 -6.225288 10 C px 442 -5.998106 17 C s
173 5.892705 7 C px 281 -5.490070 11 C px
151 -5.407402 6 C py 201 5.199375 8 C py
Vector 316 Occ=0.000000D+00 E= 1.936972D+00
MO Center= -6.4D-01, -2.1D-01, 1.8D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 13.294957 17 C s 37 13.158734 2 C s
334 -11.122799 13 C s 255 9.363608 10 C py
388 9.260217 15 C s 64 -8.757543 3 C s
280 8.651244 11 C s 253 -8.490869 10 C s
172 -8.282876 7 C s 415 -8.054001 16 C s
Vector 317 Occ=0.000000D+00 E= 1.941240D+00
MO Center= 6.2D-01, -2.1D+00, -1.7D-04, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.903849 13 C d -1 375 -0.730831 14 O d -1
483 -0.708309 18 O d -1 260 0.589519 10 C pz
556 -0.510674 25 H pz 296 0.498780 11 C d 1
283 -0.456844 11 C pz 449 -0.453730 17 C pz
404 -0.417003 15 C d 1 152 -0.399266 6 C pz
Vector 318 Occ=0.000000D+00 E= 1.944936D+00
MO Center= -3.0D-01, -8.3D-01, 2.9D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 8.343243 16 C s 199 -7.365788 8 C s
145 -7.315101 6 C s 442 -7.291854 17 C s
118 5.947564 5 C s 254 -5.700212 10 C px
253 5.546462 10 C s 64 -5.451653 3 C s
388 -5.357001 15 C s 37 4.351619 2 C s
Vector 319 Occ=0.000000D+00 E= 1.965138D+00
MO Center= -1.2D+00, 1.3D+00, -4.8D-04, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.888422 1 O d -1 51 -0.760384 2 C d -1
310 -0.659953 12 O pz 496 -0.601536 19 H pz
323 -0.522301 12 O d 1 260 0.499050 10 C pz
287 -0.500974 11 C pz 80 0.458878 3 C d 1
78 -0.433345 3 C d -1 294 0.419319 11 C d -1
Vector 320 Occ=0.000000D+00 E= 1.999623D+00
MO Center= 1.3D-01, 4.4D-01, 5.0D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 12.949491 3 C s 37 -11.520728 2 C s
415 9.324760 16 C s 199 8.632615 8 C s
442 -8.375638 17 C s 174 7.286153 7 C py
38 -6.072893 2 C px 145 5.535962 6 C s
443 -5.280884 17 C px 91 -4.896757 4 C s
Vector 321 Occ=0.000000D+00 E= 2.029856D+00
MO Center= 1.2D-01, -7.0D-01, -1.6D-06, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 19.424965 16 C s 388 -16.890590 15 C s
442 -8.427489 17 C s 280 -6.400220 11 C s
334 6.343055 13 C s 335 -5.872659 13 C px
389 5.107359 15 C px 443 -4.848231 17 C px
174 -4.772110 7 C py 417 4.339070 16 C py
Vector 322 Occ=0.000000D+00 E= 2.031452D+00
MO Center= 6.3D-01, 2.4D+00, 7.4D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 -17.852871 7 C s 145 16.730863 6 C s
37 13.343220 2 C s 64 -11.702673 3 C s
253 -7.062520 10 C s 38 5.690812 2 C px
92 -5.700046 4 C px 118 -5.637876 5 C s
280 5.550778 11 C s 199 5.121271 8 C s
Vector 323 Occ=0.000000D+00 E= 2.048741D+00
MO Center= 2.6D-01, -9.4D-01, 3.2D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 -15.539194 17 C s 253 15.110574 10 C s
415 6.916593 16 C s 37 6.532556 2 C s
443 -6.403736 17 C px 64 -6.304809 3 C s
255 -6.020531 10 C py 259 -5.586845 10 C py
280 -4.845212 11 C s 281 4.764728 11 C px
Vector 324 Occ=0.000000D+00 E= 2.055985D+00
MO Center= -2.1D-01, 1.2D-01, 3.2D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -0.959561 6 C d -1 51 0.910428 2 C d -1
456 0.714921 17 C d -1 186 0.664013 7 C d -1
310 -0.633423 12 O pz 348 -0.622213 13 C d -1
80 -0.616885 3 C d 1 431 0.595186 16 C d 1
24 -0.573583 1 O d -1 132 -0.562007 5 C d -1
Vector 325 Occ=0.000000D+00 E= 2.064364D+00
MO Center= -2.1D-01, 2.7D-01, 3.5D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 15.241433 6 C s 415 13.783637 16 C s
37 12.561585 2 C s 172 -11.841770 7 C s
388 -10.512093 15 C s 173 -10.216321 7 C px
118 -9.759417 5 C s 442 -8.523814 17 C s
253 8.098333 10 C s 64 -7.890495 3 C s
Vector 326 Occ=0.000000D+00 E= 2.069190D+00
MO Center= -6.3D-01, 3.2D-01, -4.1D-05, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.017269 7 C pz 152 -0.833534 6 C pz
53 -0.775569 2 C d 1 26 -0.663677 1 O d 1
242 -0.578946 9 O d 1 13 0.564589 1 O pz
260 0.562351 10 C pz 202 -0.550110 8 C pz
294 -0.541296 11 C d -1 125 0.485898 5 C pz
Vector 327 Occ=0.000000D+00 E= 2.092239D+00
MO Center= 6.5D-01, 7.5D-02, -5.8D-05, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 23.483487 6 C s 172 -19.681088 7 C s
37 16.056372 2 C s 173 -15.202124 7 C px
64 -13.163747 3 C s 118 -12.791951 5 C s
199 -12.499300 8 C s 146 -12.273899 6 C px
174 -12.255840 7 C py 91 11.058575 4 C s
Vector 328 Occ=0.000000D+00 E= 2.111426D+00
MO Center= 2.4D-01, -1.2D+00, -2.0D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 16.089302 8 C s 174 10.600857 7 C py
37 -9.537657 2 C s 118 9.179306 5 C s
200 8.704449 8 C px 254 8.404567 10 C px
255 -8.088143 10 C py 91 -7.879930 4 C s
147 -6.524515 6 C py 64 6.071976 3 C s
Vector 329 Occ=0.000000D+00 E= 2.111888D+00
MO Center= -5.9D-01, -5.2D-03, 1.7D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.964804 2 C d 1 26 0.710039 1 O d 1
348 -0.657866 13 C d -1 456 0.583787 17 C d -1
458 0.581017 17 C d 1 429 0.557103 16 C d -1
13 -0.553301 1 O pz 188 -0.552136 7 C d 1
78 -0.548467 3 C d -1 294 -0.492620 11 C d -1
Vector 330 Occ=0.000000D+00 E= 2.118704D+00
MO Center= 8.4D-01, 2.4D+00, 2.6D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 -13.735193 7 C s 91 12.699208 4 C s
145 12.758066 6 C s 118 -10.253007 5 C s
95 10.127946 4 C s 64 -9.640351 3 C s
37 7.707720 2 C s 119 6.024303 5 C px
254 5.862141 10 C px 38 5.454950 2 C px
Vector 331 Occ=0.000000D+00 E= 2.122805D+00
MO Center= -1.3D+00, -1.1D+00, 1.2D-04, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
458 1.117870 17 C d 1 485 0.930051 18 O d 1
287 0.852639 11 C pz 472 -0.782093 18 O pz
260 -0.776599 10 C pz 53 -0.647600 2 C d 1
26 -0.512874 1 O d 1 341 -0.506635 13 C pz
13 0.503087 1 O pz 429 0.476510 16 C d -1
Vector 332 Occ=0.000000D+00 E= 2.161208D+00
MO Center= -9.5D-01, -5.1D-01, 3.2D-04, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 -17.581868 8 C s 172 16.455721 7 C s
200 -16.492957 8 C px 255 15.451425 10 C py
174 -11.929785 7 C py 253 10.989736 10 C s
145 -9.957548 6 C s 442 9.537614 17 C s
173 7.767489 7 C px 146 7.523295 6 C px
Vector 333 Occ=0.000000D+00 E= 2.175691D+00
MO Center= 5.2D-01, 1.4D+00, -1.1D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 12.035653 7 C s 146 8.491556 6 C px
199 -7.363854 8 C s 145 -6.917802 6 C s
68 6.697614 3 C s 64 -6.423730 3 C s
419 -5.396412 16 C s 151 -5.325554 6 C py
173 5.287109 7 C px 122 -5.121105 5 C s
Vector 334 Occ=0.000000D+00 E= 2.237307D+00
MO Center= 7.1D-01, -1.0D+00, -5.0D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 30.002940 11 C s 253 -27.033143 10 C s
388 17.761602 15 C s 415 -16.633560 16 C s
254 -15.229606 10 C px 334 -13.519813 13 C s
281 -12.401950 11 C px 442 11.739307 17 C s
335 11.601876 13 C px 443 9.932767 17 C px
Vector 335 Occ=0.000000D+00 E= 2.243533D+00
MO Center= 1.3D+00, -8.0D-01, 2.3D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 0.968073 13 C d 1 161 -0.806026 6 C d 1
377 0.752913 14 O d 1 188 -0.736961 7 C d 1
269 0.729131 10 C d 1 364 0.719256 14 O pz
296 0.710295 11 C d 1 159 -0.681389 6 C d -1
213 0.666575 8 C d -1 321 -0.644673 12 O d -1
Vector 336 Occ=0.000000D+00 E= 2.255901D+00
MO Center= 2.8D-01, -6.1D-01, 7.4D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 21.626665 11 C s 253 -18.772923 10 C s
388 14.831197 15 C s 334 -12.945716 13 C s
254 -11.665217 10 C px 415 -11.240708 16 C s
335 10.988264 13 C px 442 9.767350 17 C s
281 -9.313632 11 C px 282 -8.209857 11 C py
Vector 337 Occ=0.000000D+00 E= 2.328944D+00
MO Center= -1.4D+00, -2.5D-02, -3.2D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 1.631320 8 C d 1 229 -1.171982 9 O pz
186 -1.055985 7 C d -1 242 1.056567 9 O d 1
267 0.956105 10 C d -1 456 0.765563 17 C d -1
53 -0.675493 2 C d 1 296 -0.648386 11 C d 1
269 -0.593299 10 C d 1 51 -0.554972 2 C d -1
Vector 338 Occ=0.000000D+00 E= 2.336199D+00
MO Center= 6.1D-01, -8.2D-01, 3.4D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 11.305002 10 C s 281 9.067981 11 C px
388 -7.065650 15 C s 254 6.237005 10 C px
280 -5.715308 11 C s 335 -5.486133 13 C px
307 -4.482252 12 O s 282 4.381664 11 C py
469 -3.659202 18 O s 311 -3.448253 12 O s
Vector 339 Occ=0.000000D+00 E= 2.393684D+00
MO Center= 1.3D+00, -1.1D+00, -3.6D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 1.304099 13 C d 1 294 1.031509 11 C d -1
364 0.861968 14 O pz 321 0.834954 12 O d -1
377 0.837003 14 O d 1 161 0.794694 6 C d 1
188 0.781419 7 C d 1 152 -0.773259 6 C pz
269 -0.776103 10 C d 1 213 -0.739337 8 C d -1
Vector 340 Occ=0.000000D+00 E= 2.421366D+00
MO Center= -1.5D+00, 1.5D+00, -3.2D-04, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.968810 1 O s 488 -6.255607 19 H s
199 -4.055339 8 C s 12 3.892595 1 O py
253 3.755402 10 C s 498 -3.605926 20 H s
54 -3.530853 2 C d 2 469 3.101107 18 O s
176 3.027351 7 C s 280 -2.834581 11 C s
Vector 341 Occ=0.000000D+00 E= 2.435826D+00
MO Center= -4.3D-01, -5.8D-01, 1.5D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 7.139916 8 C py 257 6.837720 10 C s
176 -6.395900 7 C s 307 -6.180084 12 O s
280 5.747581 11 C s 446 5.773505 17 C s
469 5.465256 18 O s 10 -4.920158 1 O s
548 -4.637236 25 H s 151 4.368367 6 C py
Vector 342 Occ=0.000000D+00 E= 2.477497D+00
MO Center= -1.7D+00, 1.1D+00, -1.3D-04, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 6.013074 10 C s 469 6.013915 18 O s
172 5.838342 7 C s 199 -5.513215 8 C s
442 -5.283518 17 C s 145 -4.951722 6 C s
37 -4.807211 2 C s 280 -4.450940 11 C s
14 4.250718 1 O s 200 -3.552353 8 C px
Vector 343 Occ=0.000000D+00 E= 2.508566D+00
MO Center= -1.7D+00, -1.8D+00, 5.3D-04, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -6.863358 16 C s 338 6.771600 13 C s
258 -5.804649 10 C px 145 -4.745333 6 C s
443 4.543032 17 C px 473 4.516221 18 O s
176 -4.446500 7 C s 447 4.428232 17 C px
420 -4.274445 16 C px 280 3.967676 11 C s
Vector 344 Occ=0.000000D+00 E= 2.552350D+00
MO Center= -9.9D-01, -4.7D-01, 1.2D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.182692 2 C s 469 7.851832 18 O s
205 6.708652 8 C py 442 -6.493179 17 C s
10 -5.657158 1 O s 145 -5.614005 6 C s
254 -5.020188 10 C px 307 4.489794 12 O s
257 4.118457 10 C s 446 4.106225 17 C s
Vector 345 Occ=0.000000D+00 E= 2.597796D+00
MO Center= -1.3D+00, 2.2D+00, -3.6D-04, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 11.346302 2 C s 95 7.313757 4 C s
172 -6.283855 7 C s 145 4.609431 6 C s
488 4.348409 19 H s 118 -4.323367 5 C s
64 -4.143247 3 C s 12 -4.096573 1 O py
10 -3.875582 1 O s 498 -3.887851 20 H s
Vector 346 Occ=0.000000D+00 E= 2.632324D+00
MO Center= -1.5D+00, -1.8D-01, 1.3D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 7.357350 17 C s 253 -5.082022 10 C s
38 -3.254564 2 C px 95 3.270014 4 C s
255 3.190600 10 C py 415 -3.118515 16 C s
334 -2.908627 13 C s 257 -2.878397 10 C s
174 2.787946 7 C py 10 -2.689643 1 O s
Vector 347 Occ=0.000000D+00 E= 2.655377D+00
MO Center= 7.1D-02, -5.5D-01, 4.0D-05, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 8.410612 17 C s 307 7.303319 12 O s
145 -6.441212 6 C s 147 5.608559 6 C py
174 -5.553798 7 C py 37 5.347107 2 C s
311 5.156906 12 O s 199 -4.194065 8 C s
95 3.681726 4 C s 392 3.698240 15 C s
Vector 348 Occ=0.000000D+00 E= 2.662324D+00
MO Center= -1.5D-01, -7.8D-01, 7.4D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.130588 8 C s 172 -5.186325 7 C s
280 4.665748 11 C s 37 4.250180 2 C s
226 -4.242537 9 O s 145 3.925460 6 C s
282 3.798354 11 C py 361 -3.348500 14 O s
253 -3.319018 10 C s 311 -3.333266 12 O s
Vector 349 Occ=0.000000D+00 E= 2.686632D+00
MO Center= -1.5D+00, -6.1D-01, 1.9D-04, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 6.161817 9 O s 443 -4.878991 17 C px
200 4.274653 8 C px 255 -4.128412 10 C py
38 -3.947563 2 C px 216 -3.941340 8 C d 2
469 -3.823082 18 O s 227 3.411915 9 O px
10 -3.135254 1 O s 174 3.094632 7 C py
Vector 350 Occ=0.000000D+00 E= 2.729120D+00
MO Center= 4.4D-01, -6.2D-01, -9.7D-05, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 12.865150 6 C s 280 12.731254 11 C s
253 -8.664322 10 C s 172 -6.581331 7 C s
254 -5.631151 10 C px 200 5.444103 8 C px
173 -5.217272 7 C px 307 -5.041061 12 O s
311 -4.540679 12 O s 388 4.515795 15 C s
Vector 351 Occ=0.000000D+00 E= 2.742106D+00
MO Center= 3.5D-01, 2.7D+00, 7.4D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.043387 7 C pz 206 -0.774905 8 C pz
287 -0.704355 11 C pz 63 0.670708 3 C pz
90 0.644499 4 C pz 117 0.616061 5 C pz
36 0.596061 2 C pz 59 -0.598594 3 C pz
86 -0.576273 4 C pz 113 -0.559961 5 C pz
Vector 352 Occ=0.000000D+00 E= 2.749921D+00
MO Center= 1.3D+00, -1.1D+00, -2.0D-04, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 6.201903 17 C s 334 -5.498528 13 C s
253 -4.758395 10 C s 280 4.455109 11 C s
199 3.826158 8 C s 415 -3.628446 16 C s
226 -3.586731 9 O s 528 3.368758 23 H s
388 3.237992 15 C s 146 2.821250 6 C px
Vector 353 Occ=0.000000D+00 E= 2.787986D+00
MO Center= 3.9D-01, -2.3D+00, 1.5D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 0.994519 10 C pz 206 -0.835345 8 C pz
414 0.714073 16 C pz 410 -0.632936 16 C pz
279 0.607611 11 C pz 152 -0.597325 6 C pz
441 0.588909 17 C pz 252 0.565960 10 C pz
333 0.568602 13 C pz 387 0.539425 15 C pz
Vector 354 Occ=0.000000D+00 E= 2.796793D+00
MO Center= 2.2D+00, -1.1D+00, -3.9D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 -6.946054 14 O s 334 6.894848 13 C s
335 5.975892 13 C px 365 -4.562833 14 O s
199 4.033645 8 C s 362 4.030991 14 O px
282 -3.885663 11 C py 281 -3.684764 11 C px
118 3.588611 5 C s 419 3.403436 16 C s
Vector 355 Occ=0.000000D+00 E= 2.832390D+00
MO Center= 1.0D+00, 2.3D+00, 1.1D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.089213 4 C s 508 -3.569671 21 H s
122 -3.269672 5 C s 177 2.936935 7 C px
68 2.780552 3 C s 172 -2.746481 7 C s
258 -2.582549 10 C px 178 2.253339 7 C py
281 -2.191630 11 C px 254 -2.170990 10 C px
Vector 356 Occ=0.000000D+00 E= 2.849423D+00
MO Center= -1.5D+00, 6.3D-01, -4.5D-05, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 6.272191 8 C py 257 4.470433 10 C s
176 -4.404859 7 C s 41 -4.177833 2 C s
212 3.921062 8 C d -2 446 3.644662 17 C s
286 3.089725 11 C py 68 3.003409 3 C s
415 -2.951663 16 C s 151 2.813739 6 C py
Vector 357 Occ=0.000000D+00 E= 2.873421D+00
MO Center= 8.0D-01, -1.5D+00, 6.4D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 4.136762 16 C s 254 3.926223 10 C px
199 3.817821 8 C s 149 3.754569 6 C s
95 -3.545252 4 C s 392 -3.553751 15 C s
419 -3.510585 16 C s 361 3.440715 14 O s
528 -3.344996 23 H s 172 -3.291052 7 C s
Vector 358 Occ=0.000000D+00 E= 2.874754D+00
MO Center= -9.7D-02, 3.3D-01, -6.2D-04, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.318500 7 C pz 198 0.960335 8 C pz
260 0.879847 10 C pz 171 0.832916 7 C pz
152 -0.693477 6 C pz 194 -0.694434 8 C pz
206 -0.669258 8 C pz 44 -0.643875 2 C pz
167 -0.619043 7 C pz 117 -0.574055 5 C pz
Vector 359 Occ=0.000000D+00 E= 2.911785D+00
MO Center= -5.6D-02, -2.3D+00, 3.4D-04, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -5.595436 15 C s 253 5.473624 10 C s
281 4.892924 11 C px 254 4.559857 10 C px
151 -3.991202 6 C py 538 3.645331 24 H s
417 3.490391 16 C py 286 -3.202149 11 C py
149 3.071599 6 C s 280 -3.071190 11 C s
Vector 360 Occ=0.000000D+00 E= 2.918815D+00
MO Center= 7.1D-01, 3.1D+00, -1.1D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.146742 4 C pz 86 -0.834080 4 C pz
117 0.700302 5 C pz 63 -0.689953 3 C pz
36 -0.679301 2 C pz 144 -0.580304 6 C pz
113 -0.524389 5 C pz 59 0.496732 3 C pz
32 0.488298 2 C pz 287 0.447469 11 C pz
Vector 361 Occ=0.000000D+00 E= 2.920898D+00
MO Center= 2.6D-01, 3.2D+00, 8.5D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.155952 3 C pz 59 -0.848673 3 C pz
117 -0.818426 5 C pz 90 0.683898 4 C pz
179 -0.665631 7 C pz 113 0.595514 5 C pz
206 0.579273 8 C pz 36 -0.568320 2 C pz
260 -0.555021 10 C pz 287 0.516380 11 C pz
Vector 362 Occ=0.000000D+00 E= 2.935086D+00
MO Center= -1.2D+00, 2.4D+00, 1.2D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 -4.523644 7 C s 37 4.211073 2 C s
174 -4.232059 7 C py 147 3.545360 6 C py
95 3.278561 4 C s 39 -3.041578 2 C py
255 -3.047369 10 C py 442 -2.794454 17 C s
119 2.170621 5 C px 415 2.164133 16 C s
Vector 363 Occ=0.000000D+00 E= 2.949702D+00
MO Center= -3.5D-02, 2.9D-01, -1.9D-04, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 5.882623 8 C px 230 4.424156 9 O s
255 -3.485867 10 C py 226 3.373611 9 O s
307 3.380393 12 O s 174 3.283436 7 C py
158 3.221729 6 C d -2 293 -2.807173 11 C d -2
185 2.650671 7 C d -2 266 -2.268646 10 C d -2
Vector 364 Occ=0.000000D+00 E= 2.958890D+00
MO Center= 2.1D-02, -4.7D-01, 1.2D-04, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.683958 10 C pz 287 -1.545151 11 C pz
179 -1.351114 7 C pz 152 1.194678 6 C pz
414 -0.833416 16 C pz 252 0.798373 10 C pz
144 0.705194 6 C pz 44 0.678721 2 C pz
449 -0.646004 17 C pz 341 0.631106 13 C pz
Vector 365 Occ=0.000000D+00 E= 2.975893D+00
MO Center= 8.1D-01, -2.7D+00, 4.5D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 1.175783 15 C pz 383 -0.874026 15 C pz
179 -0.754622 7 C pz 152 0.688587 6 C pz
414 0.642609 16 C pz 441 -0.630033 17 C pz
206 0.617196 8 C pz 279 -0.602523 11 C pz
333 -0.595854 13 C pz 410 -0.471150 16 C pz
Vector 366 Occ=0.000000D+00 E= 2.983855D+00
MO Center= -1.3D+00, -2.6D+00, 2.2D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 4.837935 17 C s 255 3.780253 10 C py
444 3.728174 17 C py 205 3.441597 8 C py
253 -3.450905 10 C s 174 3.413187 7 C py
419 -3.237583 16 C s 68 3.136121 3 C s
257 3.080615 10 C s 176 -3.045597 7 C s
Vector 367 Occ=0.000000D+00 E= 3.020100D+00
MO Center= 4.8D-01, 2.8D+00, 1.9D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.884504 3 C s 205 3.517783 8 C py
518 -3.517008 22 H s 119 3.415661 5 C px
419 -3.416672 16 C s 151 -3.379502 6 C py
66 -3.069504 3 C py 37 -3.048560 2 C s
498 2.783046 20 H s 95 -2.686080 4 C s
Vector 368 Occ=0.000000D+00 E= 3.021711D+00
MO Center= 9.8D-02, -3.7D-01, -6.2D-05, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 1.201483 11 C pz 144 -0.899356 6 C pz
36 0.820023 2 C pz 260 -0.821386 10 C pz
341 -0.818486 13 C pz 152 -0.712189 6 C pz
441 -0.668716 17 C pz 333 0.658017 13 C pz
387 0.628152 15 C pz 140 0.601493 6 C pz
Vector 369 Occ=0.000000D+00 E= 3.046440D+00
MO Center= -4.8D-01, -4.4D-01, 1.1D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.656008 10 C pz 287 -1.241456 11 C pz
198 0.991625 8 C pz 441 0.935893 17 C pz
449 -0.902918 17 C pz 341 0.724182 13 C pz
333 -0.674647 13 C pz 206 -0.661479 8 C pz
437 -0.654096 17 C pz 194 -0.650764 8 C pz
Vector 370 Occ=0.000000D+00 E= 3.075615D+00
MO Center= 6.9D-01, -8.2D-01, -2.4D-05, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 -0.971166 13 C pz 279 0.901309 11 C pz
329 0.661617 13 C pz 252 0.657329 10 C pz
275 -0.622058 11 C pz 260 0.608749 10 C pz
179 -0.549133 7 C pz 441 -0.539667 17 C pz
337 0.485884 13 C pz 283 -0.481068 11 C pz
Vector 371 Occ=0.000000D+00 E= 3.147823D+00
MO Center= 2.6D-01, -2.2D-03, -2.9D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
417 2.900110 16 C py 442 -2.905981 17 C s
37 -2.537141 2 C s 95 2.522691 4 C s
415 2.519449 16 C s 334 2.445039 13 C s
388 -2.362020 15 C s 390 -2.225977 15 C py
145 2.044310 6 C s 149 -1.970283 6 C s
Vector 372 Occ=0.000000D+00 E= 3.159289D+00
MO Center= 6.0D-04, 2.4D-01, 4.9D-05, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.076062 8 C pz 202 -0.718165 8 C pz
194 -0.712346 8 C pz 314 0.637241 12 O pz
171 -0.617989 7 C pz 279 0.607860 11 C pz
179 0.554754 7 C pz 441 -0.553659 17 C pz
148 -0.550003 6 C pz 252 -0.546273 10 C pz
Vector 373 Occ=0.000000D+00 E= 3.162078D+00
MO Center= 3.9D-01, -1.3D+00, 7.9D-05, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 2.994485 13 C s 415 2.808080 16 C s
91 2.727601 4 C s 419 -2.556482 16 C s
64 -2.515336 3 C s 118 -2.331140 5 C s
280 -2.305683 11 C s 176 -2.269338 7 C s
254 2.170000 10 C px 172 2.143832 7 C s
Vector 374 Occ=0.000000D+00 E= 3.186101D+00
MO Center= 2.2D-01, 1.4D-01, 3.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 2.686742 4 C s 145 -2.254259 6 C s
415 1.913058 16 C s 417 1.816141 16 C py
280 1.781426 11 C s 475 -1.756875 18 O py
16 -1.717226 1 O py 42 -1.571205 2 C px
392 1.574543 15 C s 443 -1.559074 17 C px
Vector 375 Occ=0.000000D+00 E= 3.191736D+00
MO Center= 2.5D-01, 1.4D+00, -2.9D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 0.563523 10 C pz 333 -0.500273 13 C pz
179 0.464410 7 C pz 36 0.446684 2 C pz
127 -0.388210 5 C d -1 248 -0.371063 10 C pz
46 -0.352584 2 C d -1 156 -0.348179 6 C d 1
100 0.327594 4 C d -1 329 0.325074 13 C pz
Vector 376 Occ=0.000000D+00 E= 3.209249D+00
MO Center= 3.8D-01, 6.8D-01, 5.0D-05, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.644445 7 C pz 44 -0.529171 2 C pz
144 0.426523 6 C pz 152 -0.412075 6 C pz
154 -0.336311 6 C d -1 198 -0.328290 8 C pz
129 -0.314840 5 C d 1 148 -0.291670 6 C pz
260 -0.291144 10 C pz 140 -0.280939 6 C pz
Vector 377 Occ=0.000000D+00 E= 3.240911D+00
MO Center= 3.9D-01, 1.0D+00, -2.0D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 5.323958 6 C s 95 5.174280 4 C s
118 -4.504637 5 C s 91 4.193256 4 C s
307 -4.031537 12 O s 64 -3.823436 3 C s
119 3.746998 5 C px 419 -3.576218 16 C s
280 3.442893 11 C s 338 3.254505 13 C s
Vector 378 Occ=0.000000D+00 E= 3.241847D+00
MO Center= 3.4D-01, 2.5D+00, 2.0D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 -0.955852 7 C pz 144 0.912004 6 C pz
90 0.905876 4 C pz 63 -0.824727 3 C pz
117 -0.795165 5 C pz 36 0.718473 2 C pz
152 0.667072 6 C pz 179 -0.668405 7 C pz
175 0.616852 7 C pz 44 0.610677 2 C pz
Vector 379 Occ=0.000000D+00 E= 3.252753D+00
MO Center= -1.7D-01, 4.5D-01, 4.8D-05, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 6.158304 4 C s 199 4.057916 8 C s
149 -3.793536 6 C s 392 3.424991 15 C s
280 -2.823592 11 C s 284 -2.363304 11 C s
43 -2.349173 2 C py 91 2.258027 4 C s
124 -2.215689 5 C py 119 2.189018 5 C px
Vector 380 Occ=0.000000D+00 E= 3.265836D+00
MO Center= 4.5D-01, -2.1D+00, 6.7D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -0.926814 11 C pz 252 0.914399 10 C pz
387 -0.898035 15 C pz 414 0.852712 16 C pz
441 -0.693497 17 C pz 283 0.672403 11 C pz
256 -0.648037 10 C pz 333 0.628494 13 C pz
260 0.584501 10 C pz 275 0.580268 11 C pz
Vector 381 Occ=0.000000D+00 E= 3.286875D+00
MO Center= 1.8D-01, -5.2D-01, 7.6D-05, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.490810 7 C pz 171 0.469569 7 C pz
441 0.392618 17 C pz 451 0.365021 17 C d -1
144 0.349574 6 C pz 206 -0.341599 8 C pz
152 -0.329549 6 C pz 424 -0.311327 16 C d -1
314 0.303728 12 O pz 167 -0.301732 7 C pz
Vector 382 Occ=0.000000D+00 E= 3.309721D+00
MO Center= 3.1D-01, -1.6D+00, 1.3D-04, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 0.448489 10 C pz 279 0.437600 11 C pz
252 0.412068 10 C pz 424 -0.393859 16 C d -1
399 -0.378935 15 C d 1 453 0.366753 17 C d 1
449 -0.329163 17 C pz 426 0.325117 16 C d 1
404 0.305455 15 C d 1 275 -0.273845 11 C pz
Vector 383 Occ=0.000000D+00 E= 3.335833D+00
MO Center= 4.8D-01, 2.7D+00, 8.9D-05, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.629301 4 C s 151 -2.200226 6 C py
392 1.833191 15 C s 280 1.784856 11 C s
254 -1.703837 10 C px 281 -1.618112 11 C px
172 -1.591338 7 C s 199 1.577495 8 C s
253 -1.552295 10 C s 420 -1.459318 16 C px
Vector 384 Occ=0.000000D+00 E= 3.360717D+00
MO Center= -1.0D-02, 5.9D-01, 6.9D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 5.292278 4 C s 145 4.440443 6 C s
172 -3.643835 7 C s 173 -3.080412 7 C px
146 -2.424505 6 C px 95 2.402698 4 C s
338 2.349901 13 C s 201 -2.333506 8 C py
388 -2.231162 15 C s 119 2.194846 5 C px
Vector 385 Occ=0.000000D+00 E= 3.384860D+00
MO Center= 1.7D-01, -1.2D-01, 3.9D-05, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 5.559183 4 C s 254 -4.151780 10 C px
201 3.419755 8 C py 280 2.846138 11 C s
309 -2.583380 12 O py 41 -2.474167 2 C s
173 2.465664 7 C px 149 -2.228089 6 C s
69 -2.115672 3 C px 442 -2.117413 17 C s
Vector 386 Occ=0.000000D+00 E= 3.396387D+00
MO Center= 3.1D-01, 9.7D-01, 1.2D-04, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 4.391816 8 C s 173 3.686919 7 C px
338 3.025116 13 C s 118 -2.932270 5 C s
145 -2.913656 6 C s 419 -2.837073 16 C s
64 2.688354 3 C s 146 2.348253 6 C px
340 -2.163963 13 C py 39 -2.005156 2 C py
Vector 387 Occ=0.000000D+00 E= 3.404302D+00
MO Center= 4.5D-01, 2.5D+00, -7.1D-05, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.477506 5 C d 1 78 -0.453135 3 C d -1
134 -0.436456 5 C d 1 48 0.418139 2 C d 1
73 0.391043 3 C d -1 100 -0.391382 4 C d -1
105 0.382901 4 C d -1 102 -0.284887 4 C d 1
46 -0.277653 2 C d -1 107 0.271391 4 C d 1
Vector 388 Occ=0.000000D+00 E= 3.409126D+00
MO Center= 5.9D-01, 4.2D-01, 7.4D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 5.552151 7 C s 91 -4.468931 4 C s
254 2.731064 10 C px 442 2.506924 17 C s
201 -2.483826 8 C py 95 2.467938 4 C s
258 2.471268 10 C px 281 2.409586 11 C px
508 2.166781 21 H s 205 -2.020216 8 C py
Vector 389 Occ=0.000000D+00 E= 3.436447D+00
MO Center= 3.4D-01, 1.6D+00, 4.6D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.462090 3 C d 1 154 0.462712 6 C d -1
40 0.383934 2 C pz 175 -0.385074 7 C pz
80 -0.379725 3 C d 1 127 -0.323103 5 C d -1
102 -0.318472 4 C d 1 105 -0.317216 4 C d -1
48 -0.314745 2 C d 1 53 0.312797 2 C d 1
Vector 390 Occ=0.000000D+00 E= 3.436732D+00
MO Center= 3.9D-01, -1.0D-01, -3.3D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 5.237123 7 C s 199 -4.758626 8 C s
91 -3.551978 4 C s 253 3.519207 10 C s
37 3.191971 2 C s 95 3.006672 4 C s
146 2.972681 6 C px 200 -2.548123 8 C px
151 -2.499237 6 C py 64 -2.192038 3 C s
Vector 391 Occ=0.000000D+00 E= 3.455515D+00
MO Center= -2.8D-01, 7.2D-01, 1.4D-04, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.549853 8 C d -1 46 0.395145 2 C d -1
156 -0.397052 6 C d 1 51 -0.372144 2 C d -1
73 -0.348593 3 C d -1 175 -0.321303 7 C pz
161 0.313567 6 C d 1 213 -0.280563 8 C d -1
181 -0.274191 7 C d -1 424 -0.265504 16 C d -1
Vector 392 Occ=0.000000D+00 E= 3.456026D+00
MO Center= 4.5D-01, 3.7D-01, -3.3D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 6.782788 8 C s 95 3.788904 4 C s
174 2.919585 7 C py 254 2.777689 10 C px
145 2.740573 6 C s 334 -2.620583 13 C s
172 -2.368687 7 C s 151 -2.085951 6 C py
415 2.087981 16 C s 255 -1.987282 10 C py
Vector 393 Occ=0.000000D+00 E= 3.463712D+00
MO Center= 5.7D-01, -1.3D+00, 5.2D-05, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.994519 7 C s 257 -3.864232 10 C s
415 3.483668 16 C s 172 -2.794757 7 C s
388 2.804454 15 C s 253 -2.669809 10 C s
122 2.653054 5 C s 68 -2.569161 3 C s
528 -2.533751 23 H s 258 2.396833 10 C px
Vector 394 Occ=0.000000D+00 E= 3.472862D+00
MO Center= -1.1D-01, 5.6D-01, -2.4D-05, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.630447 8 C d 1 148 -0.491284 6 C pz
260 0.356941 10 C pz 127 0.317104 5 C d -1
129 -0.311590 5 C d 1 159 0.294136 6 C d -1
287 -0.281482 11 C pz 48 -0.275627 2 C d 1
451 0.275878 17 C d -1 154 -0.273284 6 C d -1
Vector 395 Occ=0.000000D+00 E= 3.487751D+00
MO Center= 5.1D-01, -2.5D-01, 3.7D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 6.231302 10 C s 280 -5.193322 11 C s
118 4.602115 5 C s 334 -4.255869 13 C s
254 4.125457 10 C px 95 -3.959784 4 C s
281 3.795994 11 C px 146 -3.542466 6 C px
173 -3.412563 7 C px 361 3.240292 14 O s
Vector 396 Occ=0.000000D+00 E= 3.495135D+00
MO Center= 6.6D-01, -2.5D+00, 6.9D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 0.544739 17 C d 1 345 0.513792 13 C d 1
397 0.508683 15 C d -1 402 -0.479153 15 C d -1
343 -0.389131 13 C d -1 458 -0.389540 17 C d 1
429 0.357219 16 C d -1 253 0.333457 10 C s
424 -0.333172 16 C d -1 287 -0.300133 11 C pz
Vector 397 Occ=0.000000D+00 E= 3.495164D+00
MO Center= 6.7D-01, 2.3D+00, -5.3D-04, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 4.114011 10 C s 118 -2.783639 5 C s
70 2.720060 3 C py 281 2.524928 11 C px
64 2.447144 3 C s 334 -2.339352 13 C s
200 -2.177471 8 C px 280 -2.018695 11 C s
123 -1.997121 5 C px 442 1.986108 17 C s
Vector 398 Occ=0.000000D+00 E= 3.503963D+00
MO Center= 6.3D-01, 2.1D+00, 1.2D-05, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 3.736965 7 C px 95 3.018507 4 C s
415 -2.955962 16 C s 392 2.731237 15 C s
43 -2.679525 2 C py 118 -2.545813 5 C s
205 -2.316129 8 C py 37 2.287368 2 C s
149 -2.232606 6 C s 178 2.233248 7 C py
Vector 399 Occ=0.000000D+00 E= 3.511450D+00
MO Center= 3.1D-02, -1.7D-01, 1.5D-05, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 0.412370 15 C d 1 262 0.409892 10 C d -1
48 -0.382262 2 C d 1 53 0.373206 2 C d 1
46 -0.364817 2 C d -1 102 -0.344366 4 C d 1
426 -0.343016 16 C d 1 431 0.335750 16 C d 1
337 -0.315563 13 C pz 289 0.305980 11 C d -1
Vector 400 Occ=0.000000D+00 E= 3.523071D+00
MO Center= 2.6D-01, -1.4D+00, 7.5D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 3.399667 15 C py 442 3.189259 17 C s
64 2.713228 3 C s 421 -2.405237 16 C py
37 -2.322157 2 C s 469 -1.994967 18 O s
417 -1.888032 16 C py 96 1.861367 4 C px
172 1.847105 7 C s 420 1.843337 16 C px
Vector 401 Occ=0.000000D+00 E= 3.532449D+00
MO Center= -1.4D-01, -1.7D-01, -3.5D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.506789 3 C s 122 -3.861218 5 C s
37 3.592783 2 C s 415 3.438346 16 C s
10 -2.853812 1 O s 97 -2.725757 4 C py
284 -2.591049 11 C s 205 2.508964 8 C py
258 -2.506218 10 C px 64 -2.245650 3 C s
Vector 402 Occ=0.000000D+00 E= 3.554731D+00
MO Center= 4.8D-01, 1.9D-01, -2.7D-05, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.537694 6 C d 1 121 -0.388086 5 C pz
188 0.378035 7 C d 1 148 0.371582 6 C pz
161 -0.372235 6 C d 1 291 0.352260 11 C d 1
264 -0.341863 10 C d 1 202 -0.334140 8 C pz
256 0.329186 10 C pz 183 -0.325574 7 C d 1
Vector 403 Occ=0.000000D+00 E= 3.564575D+00
MO Center= 4.9D-02, -2.1D-01, 5.2D-05, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -3.224211 8 C px 199 3.115687 8 C s
173 3.075572 7 C px 442 -2.848116 17 C s
230 -2.655813 9 O s 95 -2.551560 4 C s
145 -2.421966 6 C s 415 2.182496 16 C s
469 2.142131 18 O s 149 2.067095 6 C s
Vector 404 Occ=0.000000D+00 E= 3.575397D+00
MO Center= 6.6D-01, -1.0D+00, -4.1D-05, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 0.530469 11 C pz 289 -0.518311 11 C d -1
175 0.515247 7 C pz 179 -0.413196 7 C pz
294 0.413935 11 C d -1 264 -0.396576 10 C d 1
348 -0.375657 13 C d -1 343 0.363569 13 C d -1
418 0.360234 16 C pz 345 0.342504 13 C d 1
Vector 405 Occ=0.000000D+00 E= 3.579494D+00
MO Center= 3.7D-01, 4.7D-01, 6.2D-05, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 6.699495 6 C s 280 4.401667 11 C s
95 4.306568 4 C s 172 -4.147554 7 C s
388 -3.921999 15 C s 118 -3.333219 5 C s
254 -3.330248 10 C px 307 -3.131368 12 O s
119 2.979437 5 C px 147 2.660527 6 C py
Vector 406 Occ=0.000000D+00 E= 3.589611D+00
MO Center= 6.0D-01, -1.7D+00, 1.1D-04, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 4.980218 4 C s 442 3.591238 17 C s
286 3.352619 11 C py 145 3.160052 6 C s
149 -2.969609 6 C s 253 -2.802849 10 C s
96 -2.183159 4 C px 419 2.140928 16 C s
311 -2.121309 12 O s 172 -2.056170 7 C s
Vector 407 Occ=0.000000D+00 E= 3.601639D+00
MO Center= -9.6D-02, 2.5D-01, 1.8D-05, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.886879 7 C pz 179 -0.867519 7 C pz
260 0.786904 10 C pz 213 -0.747880 8 C d -1
208 0.721206 8 C d -1 256 -0.656325 10 C pz
152 0.580938 6 C pz 291 -0.542953 11 C d 1
287 -0.491689 11 C pz 148 -0.472713 6 C pz
Vector 408 Occ=0.000000D+00 E= 3.621924D+00
MO Center= -5.1D-01, -2.9D-01, 1.5D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 1.006816 10 C pz 202 -0.590452 8 C pz
175 0.570847 7 C pz 210 -0.563030 8 C d 1
451 0.540871 17 C d -1 260 -0.515317 10 C pz
215 0.505672 8 C d 1 456 -0.486218 17 C d -1
48 -0.367678 2 C d 1 283 -0.360941 11 C pz
Vector 409 Occ=0.000000D+00 E= 3.626749D+00
MO Center= 3.7D-01, 2.4D-01, 1.7D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 5.093422 5 C s 68 3.768812 3 C s
205 3.766872 8 C py 172 -3.686582 7 C s
122 -3.260203 5 C s 257 3.237316 10 C s
37 3.117594 2 C s 176 -3.095659 7 C s
199 2.778706 8 C s 254 2.774972 10 C px
Vector 410 Occ=0.000000D+00 E= 3.637571D+00
MO Center= 3.7D-01, 9.1D-01, 5.0D-05, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 -4.347797 5 C s 64 4.018801 3 C s
253 3.066853 10 C s 199 -2.742029 8 C s
37 -2.553661 2 C s 172 2.368943 7 C s
205 2.257548 8 C py 91 2.165559 4 C s
147 2.027238 6 C py 442 -1.883952 17 C s
Vector 411 Occ=0.000000D+00 E= 3.652692D+00
MO Center= 6.7D-01, 5.3D-01, 9.5D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 5.741456 6 C s 118 -4.380786 5 C s
415 -3.822892 16 C s 147 3.675189 6 C py
280 -3.302901 11 C s 388 3.259484 15 C s
178 -3.129483 7 C py 64 2.938987 3 C s
443 2.648647 17 C px 174 -2.494943 7 C py
Vector 412 Occ=0.000000D+00 E= 3.656813D+00
MO Center= 7.5D-01, 8.5D-01, -3.4D-05, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.591371 6 C d -1 154 -0.519442 6 C d -1
67 0.479697 3 C pz 283 0.462390 11 C pz
80 -0.437541 3 C d 1 121 -0.434589 5 C pz
75 0.405750 3 C d 1 53 0.393459 2 C d 1
345 0.395296 13 C d 1 350 -0.379718 13 C d 1
Vector 413 Occ=0.000000D+00 E= 3.673209D+00
MO Center= 5.8D-01, 1.5D+00, 3.4D-06, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 8.247800 4 C s 118 -7.248592 5 C s
95 -5.536854 4 C s 64 -5.120571 3 C s
172 4.439020 7 C s 254 -2.796322 10 C px
173 2.655024 7 C px 280 2.519979 11 C s
158 -2.460086 6 C d -2 185 -2.398701 7 C d -2
Vector 414 Occ=0.000000D+00 E= 3.676426D+00
MO Center= 4.0D-01, 2.6D+00, 8.2D-05, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.612653 4 C pz 127 0.593525 5 C d -1
132 -0.578675 5 C d -1 51 -0.513909 2 C d -1
46 0.454752 2 C d -1 121 -0.435357 5 C pz
53 0.415758 2 C d 1 105 -0.394211 4 C d -1
48 -0.383771 2 C d 1 100 0.383447 4 C d -1
Vector 415 Occ=0.000000D+00 E= 3.691686D+00
MO Center= 1.9D-01, -4.2D-01, 1.8D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 -7.708248 11 C s 199 7.183249 8 C s
174 5.686966 7 C py 145 -5.566216 6 C s
415 -4.655824 16 C s 173 3.952161 7 C px
38 -3.738398 2 C px 118 3.611826 5 C s
254 3.398272 10 C px 282 3.371309 11 C py
Vector 416 Occ=0.000000D+00 E= 3.700632D+00
MO Center= 5.8D-01, -9.9D-01, 2.6D-05, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.618372 13 C d -1 343 -0.557701 13 C d -1
391 0.538555 15 C pz 215 0.425496 8 C d 1
402 0.414143 15 C d -1 186 -0.408846 7 C d -1
94 -0.403112 4 C pz 107 -0.392656 4 C d 1
397 -0.356464 15 C d -1 453 -0.347593 17 C d 1
Vector 417 Occ=0.000000D+00 E= 3.716074D+00
MO Center= 4.1D-01, 9.0D-02, 2.6D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.630133 4 C pz 67 0.622919 3 C pz
175 0.599773 7 C pz 148 -0.564788 6 C pz
287 -0.514355 11 C pz 121 0.488249 5 C pz
107 -0.476580 4 C d 1 134 0.454871 5 C d 1
186 -0.411474 7 C d -1 202 -0.410865 8 C pz
Vector 418 Occ=0.000000D+00 E= 3.728260D+00
MO Center= 2.4D-01, 1.2D+00, 5.1D-05, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.590762 3 C d -1 105 -0.576281 4 C d -1
40 0.528620 2 C pz 188 -0.514606 7 C d 1
179 -0.470770 7 C pz 152 0.458144 6 C pz
100 0.446731 4 C d -1 73 -0.442662 3 C d -1
183 0.434738 7 C d 1 161 -0.430804 6 C d 1
Vector 419 Occ=0.000000D+00 E= 3.737068D+00
MO Center= 1.9D-01, 6.4D-01, 2.8D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.935323 2 C s 174 -8.770713 7 C py
64 -5.989990 3 C s 199 -5.283311 8 C s
38 4.428040 2 C px 147 3.843353 6 C py
200 -3.732520 8 C px 253 3.389038 10 C s
442 -3.345894 17 C s 388 3.188164 15 C s
Vector 420 Occ=0.000000D+00 E= 3.740993D+00
MO Center= 9.7D-02, -7.8D-01, 6.4D-05, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 6.508068 6 C s 442 6.417515 17 C s
255 4.696710 10 C py 415 -4.324923 16 C s
443 4.118028 17 C px 253 -3.735198 10 C s
37 -3.551629 2 C s 334 3.402823 13 C s
173 -3.234132 7 C px 469 2.381328 18 O s
Vector 421 Occ=0.000000D+00 E= 3.748078D+00
MO Center= 2.4D-01, -3.3D-01, 7.3D-05, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 0.549032 13 C d 1 294 0.498573 11 C d -1
289 -0.477308 11 C d -1 345 -0.419161 13 C d 1
458 -0.410671 17 C d 1 154 -0.401627 6 C d -1
159 0.370468 6 C d -1 337 0.366842 13 C pz
262 -0.363049 10 C d -1 51 0.341439 2 C d -1
Vector 422 Occ=0.000000D+00 E= 3.752779D+00
MO Center= 2.1D-01, 1.8D-01, 6.0D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.882946 4 C s 253 3.685835 10 C s
118 -3.306378 5 C s 286 3.196017 11 C py
151 3.171698 6 C py 257 3.102194 10 C s
446 3.035309 17 C s 176 -2.892352 7 C s
95 -2.636075 4 C s 205 2.582901 8 C py
Vector 423 Occ=0.000000D+00 E= 3.756434D+00
MO Center= 2.1D-01, -1.5D+00, 3.1D-05, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.757939 8 C d 1 267 0.745358 10 C d -1
391 -0.694892 15 C pz 256 0.681990 10 C pz
404 -0.613555 15 C d 1 202 -0.600598 8 C pz
418 0.588553 16 C pz 431 -0.570335 16 C d 1
262 -0.530006 10 C d -1 399 0.485070 15 C d 1
Vector 424 Occ=0.000000D+00 E= 3.767080D+00
MO Center= 3.7D-01, -4.9D-01, 6.5D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 8.040061 10 C py 442 6.437834 17 C s
334 -5.155854 13 C s 199 -4.760937 8 C s
282 -4.616150 11 C py 200 -4.461382 8 C px
172 4.422477 7 C s 281 3.638831 11 C px
64 3.039494 3 C s 335 2.919927 13 C px
Vector 425 Occ=0.000000D+00 E= 3.781888D+00
MO Center= 8.7D-02, -1.5D+00, 1.2D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 0.676971 16 C d -1 445 -0.622686 17 C pz
402 -0.609339 15 C d -1 269 0.597364 10 C d 1
287 -0.587468 11 C pz 213 0.546978 8 C d -1
260 0.514993 10 C pz 424 -0.501831 16 C d -1
418 0.494020 16 C pz 264 -0.453132 10 C d 1
Vector 426 Occ=0.000000D+00 E= 3.790536D+00
MO Center= 3.9D-01, 1.2D+00, 1.0D-05, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 6.290347 5 C s 145 -5.124744 6 C s
151 -4.767769 6 C py 199 -4.745844 8 C s
257 -4.768859 10 C s 176 4.589047 7 C s
286 -3.711655 11 C py 307 3.033680 12 O s
388 2.962224 15 C s 146 -2.864536 6 C px
Vector 427 Occ=0.000000D+00 E= 3.799425D+00
MO Center= 1.9D-01, -6.6D-01, 9.7D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 4.287239 6 C s 280 -4.296925 11 C s
37 -3.872797 2 C s 172 3.616440 7 C s
253 -2.911447 10 C s 173 -2.832752 7 C px
334 2.670081 13 C s 336 2.570414 13 C py
174 2.361176 7 C py 281 -2.366344 11 C px
Vector 428 Occ=0.000000D+00 E= 3.840118D+00
MO Center= 2.9D-01, -3.0D-01, -1.3D-04, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 7.173512 10 C s 415 -5.443445 16 C s
281 4.926789 11 C px 255 4.871243 10 C py
442 4.451052 17 C s 282 -4.325744 11 C py
118 3.764349 5 C s 199 -3.178504 8 C s
254 3.072146 10 C px 146 -2.953013 6 C px
Vector 429 Occ=0.000000D+00 E= 3.842465D+00
MO Center= -1.3D-01, 1.3D+00, 9.4D-05, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.400574 7 C d -1 159 -0.990740 6 C d -1
53 0.960523 2 C d 1 134 0.766620 5 C d 1
148 -0.748787 6 C pz 40 -0.735096 2 C pz
67 0.716768 3 C pz 181 -0.712458 7 C d -1
121 0.670102 5 C pz 94 -0.655518 4 C pz
Vector 430 Occ=0.000000D+00 E= 3.846733D+00
MO Center= -1.0D-01, -2.9D-01, 1.9D-04, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 5.756982 17 C s 280 -5.260509 11 C s
145 -5.214656 6 C s 37 4.493541 2 C s
255 4.356067 10 C py 199 -3.747609 8 C s
174 -3.223632 7 C py 38 2.938573 2 C px
200 -2.831396 8 C px 443 2.522917 17 C px
Vector 431 Occ=0.000000D+00 E= 3.859792D+00
MO Center= -9.5D-01, 2.4D+00, -3.2D-06, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.855018 6 C d 1 188 0.825936 7 C d 1
493 -0.817655 19 H pz 287 0.675904 11 C pz
132 -0.597342 5 C d -1 260 -0.582306 10 C pz
152 -0.544306 6 C pz 496 0.478330 19 H pz
183 -0.471600 7 C d 1 156 -0.430245 6 C d 1
Vector 432 Occ=0.000000D+00 E= 3.864858D+00
MO Center= 6.2D-01, 1.6D-01, -2.8D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 6.072218 15 C s 145 5.250181 6 C s
254 3.279594 10 C px 334 -3.239300 13 C s
172 -3.174192 7 C s 173 -3.118392 7 C px
64 3.051798 3 C s 68 -3.062573 3 C s
415 -2.820417 16 C s 91 -2.715933 4 C s
Vector 433 Occ=0.000000D+00 E= 3.885726D+00
MO Center= 7.2D-01, -2.1D-01, -9.6D-04, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.520955 7 C s 257 -4.228219 10 C s
419 4.122250 16 C s 68 -4.004561 3 C s
334 3.762949 13 C s 338 -3.607976 13 C s
122 3.529627 5 C s 388 -3.315270 15 C s
392 -3.048635 15 C s 390 -2.937721 15 C py
Vector 434 Occ=0.000000D+00 E= 3.885935D+00
MO Center= -7.4D-01, -2.1D+00, 1.5D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.994459 10 C d 1 296 0.903870 11 C d 1
553 -0.724058 25 H pz 152 0.664074 6 C pz
256 -0.623426 10 C pz 283 0.608160 11 C pz
458 -0.585704 17 C d 1 179 -0.579506 7 C pz
348 0.568086 13 C d -1 264 -0.559185 10 C d 1
Vector 435 Occ=0.000000D+00 E= 3.896832D+00
MO Center= -1.1D-01, -1.5D+00, 2.0D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 1.122477 10 C d -1 294 -0.910026 11 C d -1
350 -0.845971 13 C d 1 458 -0.849410 17 C d 1
418 -0.713592 16 C pz 283 0.684768 11 C pz
404 0.662425 15 C d 1 391 0.656262 15 C pz
337 -0.639232 13 C pz 445 0.627242 17 C pz
Vector 436 Occ=0.000000D+00 E= 3.925685D+00
MO Center= 2.9D-01, -8.6D-01, 7.8D-05, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 5.556859 13 C s 174 -4.785278 7 C py
280 -4.560694 11 C s 147 4.357239 6 C py
307 4.152532 12 O s 172 3.357187 7 C s
255 -3.340105 10 C py 281 -2.816835 11 C px
311 2.503484 12 O s 388 -2.443123 15 C s
Vector 437 Occ=0.000000D+00 E= 3.943645D+00
MO Center= -1.3D+00, 2.1D+00, 8.5D-05, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.004215 2 C d -1 188 0.998475 7 C d 1
493 0.804118 19 H pz 161 0.776020 6 C d 1
186 0.592341 7 C d -1 132 -0.561506 5 C d -1
496 -0.485290 19 H pz 80 -0.474121 3 C d 1
215 -0.472069 8 C d 1 183 -0.460222 7 C d 1
Vector 438 Occ=0.000000D+00 E= 3.948695D+00
MO Center= -3.6D-01, -5.9D-01, 8.5D-05, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 7.448791 6 C s 201 -7.305432 8 C py
254 7.251130 10 C px 173 -6.235248 7 C px
174 -5.677697 7 C py 280 -4.904810 11 C s
255 -4.840881 10 C py 257 -4.214314 10 C s
176 4.101572 7 C s 281 4.058480 11 C px
Vector 439 Occ=0.000000D+00 E= 3.978735D+00
MO Center= 9.1D-02, -3.6D-01, 1.6D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 6.227192 16 C s 442 -6.236173 17 C s
280 -5.694534 11 C s 199 5.657342 8 C s
334 4.952751 13 C s 172 -4.436723 7 C s
417 3.534479 16 C py 443 -3.269293 17 C px
388 -3.209475 15 C s 37 -2.928071 2 C s
Vector 440 Occ=0.000000D+00 E= 3.987047D+00
MO Center= -9.6D-01, -2.1D+00, 6.0D-04, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
456 -1.043127 17 C d -1 269 1.015453 10 C d 1
296 0.815704 11 C d 1 553 0.771198 25 H pz
267 -0.640266 10 C d -1 431 -0.610896 16 C d 1
348 0.572019 13 C d -1 451 0.467690 17 C d -1
556 -0.460116 25 H pz 264 -0.451823 10 C d 1
Vector 441 Occ=0.000000D+00 E= 4.005846D+00
MO Center= 3.3D-01, 1.9D+00, -2.1D-05, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 9.722271 2 C s 64 -8.083309 3 C s
172 -7.825257 7 C s 118 -7.760913 5 C s
91 7.022842 4 C s 145 6.803123 6 C s
174 -4.631243 7 C py 442 -4.560320 17 C s
66 4.321472 3 C py 147 4.311425 6 C py
Vector 442 Occ=0.000000D+00 E= 4.025320D+00
MO Center= 1.7D-01, -6.8D-01, 8.1D-05, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 8.408072 13 C s 253 8.194237 10 C s
442 -7.440073 17 C s 388 -6.297137 15 C s
280 -5.993694 11 C s 255 -5.767032 10 C py
415 4.786389 16 C s 282 4.722263 11 C py
172 4.563488 7 C s 444 -3.969094 17 C py
Vector 443 Occ=0.000000D+00 E= 4.044937D+00
MO Center= 8.4D-02, 1.8D+00, 4.9D-05, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 5.103652 8 C s 39 -4.462741 2 C py
255 -3.739803 10 C py 146 3.599525 6 C px
173 3.553043 7 C px 307 -3.072872 12 O s
419 -3.029297 16 C s 442 -3.008311 17 C s
338 2.871759 13 C s 174 -2.755921 7 C py
Vector 444 Occ=0.000000D+00 E= 4.047417D+00
MO Center= 7.8D-01, 4.2D+00, 1.7D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.828955 21 H pz 503 0.704789 20 H pz
516 -0.671093 21 H pz 506 -0.574501 20 H pz
523 0.368652 22 H pz 260 -0.352469 10 C pz
100 -0.338968 4 C d -1 152 -0.328135 6 C pz
287 0.321360 11 C pz 73 -0.294085 3 C d -1
Vector 445 Occ=0.000000D+00 E= 4.073532D+00
MO Center= -2.5D-03, 5.8D-01, -9.6D-06, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 4.644200 6 C s 37 3.958394 2 C s
174 -3.941334 7 C py 172 -3.397451 7 C s
95 -3.087909 4 C s 199 -2.846315 8 C s
255 2.823404 10 C py 442 2.809777 17 C s
226 -2.741314 9 O s 444 2.736254 17 C py
Vector 446 Occ=0.000000D+00 E= 4.087135D+00
MO Center= 5.6D-01, 3.9D+00, 1.1D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
503 0.850842 20 H pz 506 -0.785537 20 H pz
523 -0.589881 22 H pz 526 0.515261 22 H pz
513 -0.459949 21 H pz 78 0.423868 3 C d -1
516 0.419391 21 H pz 67 0.376759 3 C pz
73 -0.362973 3 C d -1 129 -0.331114 5 C d 1
Vector 447 Occ=0.000000D+00 E= 4.096590D+00
MO Center= 8.4D-02, -4.2D+00, 3.2D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
543 0.996361 24 H pz 546 -0.844862 24 H pz
533 0.563094 23 H pz 536 -0.434245 23 H pz
424 0.430412 16 C d -1 429 -0.412140 16 C d -1
418 0.316136 16 C pz 179 -0.304977 7 C pz
449 -0.287200 17 C pz 206 0.275636 8 C pz
Vector 448 Occ=0.000000D+00 E= 4.097620D+00
MO Center= -6.8D-01, 2.4D+00, -5.7D-05, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 10.084133 7 C s 64 8.814509 3 C s
145 -8.625639 6 C s 91 -7.459503 4 C s
37 -6.217085 2 C s 118 6.030989 5 C s
173 5.129941 7 C px 146 4.290164 6 C px
119 -3.655929 5 C px 38 -3.147519 2 C px
Vector 449 Occ=0.000000D+00 E= 4.105297D+00
MO Center= -4.6D-01, -8.7D-01, 2.6D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 6.089684 16 C s 442 -5.709282 17 C s
64 -4.830837 3 C s 91 4.808836 4 C s
253 4.418437 10 C s 388 -4.213441 15 C s
255 -4.045306 10 C py 172 -3.852778 7 C s
443 -3.836829 17 C px 37 3.579771 2 C s
Vector 450 Occ=0.000000D+00 E= 4.120174D+00
MO Center= 2.0D+00, 3.1D+00, 2.7D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
523 0.922517 22 H pz 526 -0.855960 22 H pz
513 -0.649368 21 H pz 516 0.646028 21 H pz
152 -0.610159 6 C pz 179 0.601252 7 C pz
121 0.560770 5 C pz 94 -0.493094 4 C pz
134 -0.467846 5 C d 1 44 -0.398135 2 C pz
Vector 451 Occ=0.000000D+00 E= 4.123848D+00
MO Center= 2.0D-01, -8.8D-02, -2.5D-05, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 4.380094 5 C s 334 4.069179 13 C s
146 -3.533459 6 C px 173 -3.529352 7 C px
253 -3.206729 10 C s 388 -3.203741 15 C s
172 -3.158038 7 C s 91 -2.650289 4 C s
199 2.451831 8 C s 226 -2.413480 9 O s
Vector 452 Occ=0.000000D+00 E= 4.147101D+00
MO Center= 2.1D-01, -7.3D-01, 5.2D-05, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 6.085223 11 C s 281 -5.868497 11 C px
253 -5.647870 10 C s 254 -5.650651 10 C px
145 -5.330838 6 C s 151 -4.006344 6 C py
201 4.024802 8 C py 173 3.911196 7 C px
146 3.717501 6 C px 95 3.124496 4 C s
Vector 453 Occ=0.000000D+00 E= 4.156179D+00
MO Center= 1.2D+00, -4.1D+00, 7.9D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 1.010452 23 H pz 536 -0.924573 23 H pz
260 -0.601686 10 C pz 543 -0.580711 24 H pz
546 0.566189 24 H pz 391 0.559242 15 C pz
287 0.551331 11 C pz 341 -0.491675 13 C pz
418 -0.458134 16 C pz 449 0.458028 17 C pz
Vector 454 Occ=0.000000D+00 E= 4.173217D+00
MO Center= 9.0D-02, 8.7D-02, 1.1D-04, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 9.647979 11 C s 253 -7.115596 10 C s
172 -6.201752 7 C s 254 -5.410327 10 C px
415 -5.162011 16 C s 37 4.887373 2 C s
281 -4.759046 11 C px 388 4.414974 15 C s
334 -3.715926 13 C s 335 3.322522 13 C px
Vector 455 Occ=0.000000D+00 E= 4.179872D+00
MO Center= -1.6D-01, 1.0D-01, 4.7D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 7.591816 10 C s 280 -7.303118 11 C s
200 -5.018725 8 C px 254 4.811478 10 C px
415 4.108781 16 C s 199 -4.047860 8 C s
281 3.934365 11 C px 388 -3.601713 15 C s
255 3.468907 10 C py 174 -3.177639 7 C py
Vector 456 Occ=0.000000D+00 E= 4.205247D+00
MO Center= -7.2D-01, 1.7D-01, 9.8D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.687744 2 C s 91 3.373538 4 C s
172 -3.283650 7 C s 442 -3.056123 17 C s
64 -3.021502 3 C s 118 -2.361587 5 C s
200 1.983890 8 C px 176 1.915275 7 C s
54 1.872353 2 C d 2 419 1.837477 16 C s
Vector 457 Occ=0.000000D+00 E= 4.219340D+00
MO Center= 3.4D-01, -3.3D-01, 2.8D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 6.598220 11 C s 253 -5.191420 10 C s
419 -5.121078 16 C s 334 -4.562658 13 C s
205 4.138018 8 C py 254 -3.903243 10 C px
258 -3.859906 10 C px 338 3.739802 13 C s
388 3.597741 15 C s 68 3.508196 3 C s
Vector 458 Occ=0.000000D+00 E= 4.238201D+00
MO Center= -8.7D-01, -7.0D-01, 5.2D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 10.632411 7 C s 145 -9.439247 6 C s
118 5.311584 5 C s 37 -5.276762 2 C s
253 5.057756 10 C s 442 -4.745916 17 C s
91 -4.443073 4 C s 64 3.842128 3 C s
173 3.126039 7 C px 199 -3.120493 8 C s
Vector 459 Occ=0.000000D+00 E= 4.250225D+00
MO Center= -2.9D-01, -3.5D-02, 2.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 -6.981163 7 C s 145 6.584649 6 C s
199 5.227477 8 C s 37 3.350734 2 C s
254 2.990590 10 C px 91 2.829299 4 C s
118 -2.763073 5 C s 205 -2.737203 8 C py
64 -2.602284 3 C s 282 2.584724 11 C py
Vector 460 Occ=0.000000D+00 E= 4.297250D+00
MO Center= 5.4D-01, -4.7D-01, 1.6D-05, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 5.831928 5 C s 145 -4.770110 6 C s
91 -4.489140 4 C s 334 -3.864396 13 C s
172 3.653194 7 C s 280 3.660031 11 C s
205 3.227163 8 C py 258 -3.139981 10 C px
388 2.873143 15 C s 95 -2.806975 4 C s
Vector 461 Occ=0.000000D+00 E= 4.329145D+00
MO Center= 2.1D-02, 3.5D-01, -2.8D-05, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 5.291373 10 C s 442 -4.623110 17 C s
334 4.217813 13 C s 280 -4.181821 11 C s
199 -4.158783 8 C s 118 -3.812688 5 C s
205 -3.519469 8 C py 388 -3.073364 15 C s
255 -2.996364 10 C py 91 2.892805 4 C s
Vector 462 Occ=0.000000D+00 E= 4.345169D+00
MO Center= -1.1D+00, 2.4D+00, 1.2D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 -5.286596 8 C s 95 5.141911 4 C s
172 4.760850 7 C s 118 4.268191 5 C s
69 -3.460378 3 C px 489 -2.871681 19 H s
14 2.817599 1 O s 253 2.812447 10 C s
145 -2.696099 6 C s 41 -2.589575 2 C s
Vector 463 Occ=0.000000D+00 E= 4.349476D+00
MO Center= -5.4D-01, -4.7D-01, 1.4D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 11.484722 10 C s 442 -8.067244 17 C s
172 -7.221808 7 C s 280 -6.961353 11 C s
37 4.433659 2 C s 145 4.071450 6 C s
178 -3.548614 7 C py 334 3.280641 13 C s
68 -3.199683 3 C s 259 -3.173742 10 C py
Vector 464 Occ=0.000000D+00 E= 4.370444D+00
MO Center= -1.3D-01, 3.2D-02, 1.7D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.972288 2 C s 307 4.255865 12 O s
281 -4.212237 11 C px 254 -2.928622 10 C px
280 -2.888552 11 C s 64 -2.782631 3 C s
334 2.718558 13 C s 118 -2.290417 5 C s
147 2.271133 6 C py 286 -2.195000 11 C py
Vector 465 Occ=0.000000D+00 E= 4.388469D+00
MO Center= -2.5D-01, -1.1D+00, 5.3D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 5.247219 16 C s 64 -4.665682 3 C s
118 -3.588840 5 C s 145 3.068119 6 C s
91 2.973822 4 C s 37 2.926913 2 C s
420 2.809574 16 C px 446 2.631166 17 C s
442 -2.557572 17 C s 205 2.328691 8 C py
Vector 466 Occ=0.000000D+00 E= 4.398365D+00
MO Center= -1.3D-01, 1.2D+00, 1.4D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 4.176095 4 C s 64 4.146871 3 C s
68 -3.856941 3 C s 120 -3.424229 5 C py
122 3.190899 5 C s 146 -3.005888 6 C px
199 2.689043 8 C s 258 2.679543 10 C px
172 -2.456385 7 C s 69 -2.404453 3 C px
Vector 467 Occ=0.000000D+00 E= 4.422041D+00
MO Center= -1.0D-01, 1.5D+00, 2.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 6.409305 5 C s 253 -6.238517 10 C s
37 -4.943562 2 C s 64 4.917310 3 C s
91 -4.840006 4 C s 145 -4.619876 6 C s
39 -4.123591 2 C py 442 4.044574 17 C s
120 3.704721 5 C py 65 -3.532196 3 C px
Vector 468 Occ=0.000000D+00 E= 4.441438D+00
MO Center= 1.7D-01, -8.9D-01, 1.5D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.421229 6 C px 173 2.715844 7 C px
336 -2.395704 13 C py 389 -2.373181 15 C px
416 -2.300409 16 C px 174 -2.156824 7 C py
270 2.142378 10 C d 2 338 -2.092782 13 C s
95 -2.071056 4 C s 37 2.020924 2 C s
Vector 469 Occ=0.000000D+00 E= 4.464098D+00
MO Center= 2.9D-01, 1.7D+00, 1.1D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.479657 2 C py 118 -5.386113 5 C s
145 4.944852 6 C s 37 -4.735643 2 C s
172 4.692061 7 C s 68 -4.550363 3 C s
173 -4.349578 7 C px 253 -3.952305 10 C s
177 -3.725612 7 C px 442 3.522497 17 C s
Vector 470 Occ=0.000000D+00 E= 4.477185D+00
MO Center= 3.6D-01, -2.0D+00, 1.4D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 6.007645 16 C px 444 -5.329317 17 C py
91 -5.062493 4 C s 389 4.559257 15 C px
336 4.527275 13 C py 172 4.074671 7 C s
254 -4.028540 10 C px 281 -3.838695 11 C px
118 3.475605 5 C s 390 3.342855 15 C py
Vector 471 Occ=0.000000D+00 E= 4.489945D+00
MO Center= 2.4D-01, -7.7D-01, 2.2D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 5.994006 7 C py 39 5.908303 2 C py
254 5.930203 10 C px 444 5.820105 17 C py
415 5.408729 16 C s 91 -5.356186 4 C s
173 -4.755076 7 C px 95 4.720844 4 C s
37 -4.592374 2 C s 65 4.544197 3 C px
Vector 472 Occ=0.000000D+00 E= 4.499917D+00
MO Center= 2.0D-01, 6.2D-02, 1.6D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 -5.472378 17 C s 95 5.441018 4 C s
255 -5.197942 10 C py 388 -5.076514 15 C s
64 5.025664 3 C s 173 4.662452 7 C px
415 4.587834 16 C s 280 4.531220 11 C s
91 -4.443992 4 C s 254 -4.402946 10 C px
Vector 473 Occ=0.000000D+00 E= 4.523218D+00
MO Center= 1.4D-01, -1.6D-01, 2.0D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 6.457243 7 C px 146 6.039933 6 C px
120 4.464392 5 C py 39 -4.338078 2 C py
174 -3.918480 7 C py 92 -3.767212 4 C px
200 -3.640362 8 C px 65 -3.526089 3 C px
442 3.509094 17 C s 388 3.345235 15 C s
Vector 474 Occ=0.000000D+00 E= 4.612849D+00
MO Center= 5.5D-01, -1.7D-01, -3.9D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 4.934711 15 C s 95 4.709092 4 C s
91 -3.580270 4 C s 185 -3.394083 7 C d -2
416 -2.587868 16 C px 149 -2.506900 6 C s
150 -2.425114 6 C px 415 -2.427811 16 C s
54 2.371830 2 C d 2 158 -2.290952 6 C d -2
Vector 475 Occ=0.000000D+00 E= 4.680692D+00
MO Center= 3.3D-01, 1.3D+00, -3.2D-05, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 5.145093 11 C s 415 -3.841402 16 C s
145 3.578792 6 C s 172 -3.501185 7 C s
388 3.494401 15 C s 508 3.242782 21 H s
253 -3.148845 10 C s 37 3.042646 2 C s
104 -2.671251 4 C d -2 135 2.313340 5 C d 2
Vector 476 Occ=0.000000D+00 E= 4.696357D+00
MO Center= 3.8D-01, -1.1D+00, 5.9D-05, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 -3.568616 7 C px 145 3.529709 6 C s
146 -3.526104 6 C px 172 -3.136367 7 C s
151 2.628207 6 C py 91 2.542086 4 C s
286 2.553862 11 C py 415 -2.409139 16 C s
257 2.268792 10 C s 176 -2.177275 7 C s
Vector 477 Occ=0.000000D+00 E= 4.818247D+00
MO Center= 5.6D-01, 9.3D-01, 6.5D-05, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 3.867130 10 C s 388 -3.794748 15 C s
307 -2.650986 12 O s 95 2.616471 4 C s
91 -2.497299 4 C s 280 -2.189740 11 C s
172 2.175768 7 C s 151 -2.155039 6 C py
97 -2.052546 4 C py 281 2.018034 11 C px
Vector 478 Occ=0.000000D+00 E= 4.857620D+00
MO Center= 1.5D-02, 2.1D+00, -9.9D-06, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.467328 3 C s 118 -3.249768 5 C s
498 -2.812371 20 H s 253 2.668495 10 C s
151 2.547586 6 C py 280 -2.464270 11 C s
286 2.205412 11 C py 178 2.043982 7 C py
43 -2.021686 2 C py 257 1.992573 10 C s
Vector 479 Occ=0.000000D+00 E= 4.893712D+00
MO Center= 2.3D-02, -1.9D+00, 1.8D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 4.111748 16 C s 538 -3.156293 24 H s
307 2.844058 12 O s 432 -2.185162 16 C d 2
176 1.914432 7 C s 428 1.894225 16 C d -2
419 1.837232 16 C s 266 -1.800127 10 C d -2
118 -1.720491 5 C s 401 1.695611 15 C d -2
Vector 480 Occ=0.000000D+00 E= 4.952077D+00
MO Center= 6.8D-01, 6.8D-01, 7.4D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 5.511943 11 C py 257 4.816381 10 C s
176 -4.781400 7 C s 95 4.313544 4 C s
149 -4.177862 6 C s 151 4.120996 6 C py
41 -3.718493 2 C s 205 2.816817 8 C py
177 2.754482 7 C px 43 -2.681565 2 C py
Vector 481 Occ=0.000000D+00 E= 5.085191D+00
MO Center= 5.6D-01, -1.8D+00, 1.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 2.779256 7 C s 419 2.528930 16 C s
286 -2.415735 11 C py 393 2.118216 15 C px
199 2.078892 8 C s 338 -1.984282 13 C s
340 1.990972 13 C py 284 -1.959144 11 C s
95 1.909161 4 C s 124 -1.903767 5 C py
Vector 482 Occ=0.000000D+00 E= 5.141040D+00
MO Center= -1.7D+00, 2.2D+00, -5.3D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.419795 1 O pz 5 -1.133568 1 O pz
44 -1.117732 2 C pz 13 -1.031625 1 O pz
179 0.779112 7 C pz 306 -0.696185 12 O pz
17 0.611576 1 O pz 310 0.571986 12 O pz
302 0.552288 12 O pz 71 0.505888 3 C pz
Vector 483 Occ=0.000000D+00 E= 5.159432D+00
MO Center= 8.1D-01, 6.2D-01, -3.4D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 1.419181 12 O pz 302 -1.116782 12 O pz
179 1.103665 7 C pz 310 -1.092582 12 O pz
152 -0.884343 6 C pz 44 -0.744982 2 C pz
9 0.718694 1 O pz 314 0.677880 12 O pz
5 -0.569833 1 O pz 287 -0.518859 11 C pz
Vector 484 Occ=0.000000D+00 E= 5.180447D+00
MO Center= 5.1D-01, 3.5D+00, 2.0D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.787678 3 C py 64 1.756219 3 C s
115 1.729397 5 C px 69 -1.698641 3 C px
145 -1.638055 6 C s 123 -1.612613 5 C px
95 1.497573 4 C s 62 -1.442646 3 C py
173 1.436395 7 C px 61 1.384611 3 C px
Vector 485 Occ=0.000000D+00 E= 5.183204D+00
MO Center= -2.2D+00, -2.6D+00, 7.1D-04, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
468 1.560092 18 O pz 449 -1.294081 17 C pz
464 -1.245499 18 O pz 260 1.198927 10 C pz
472 -1.124488 18 O pz 476 0.652928 18 O pz
422 0.576403 16 C pz 287 -0.405442 11 C pz
445 0.389624 17 C pz 256 -0.358996 10 C pz
Vector 486 Occ=0.000000D+00 E= 5.186816D+00
MO Center= 5.9D-01, 3.3D-01, 1.1D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 2.150259 10 C px 393 1.855720 15 C px
91 -1.781353 4 C s 340 1.781882 13 C py
149 -1.647288 6 C s 170 1.606483 7 C py
197 1.595301 8 C py 280 -1.595828 11 C s
444 1.556293 17 C py 281 1.539440 11 C px
Vector 487 Occ=0.000000D+00 E= 5.232598D+00
MO Center= -2.4D+00, 6.9D-02, 1.4D-04, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.600802 9 O pz 221 -1.274971 9 O pz
206 -1.111856 8 C pz 229 -1.110152 9 O pz
233 0.745705 9 O pz 179 0.571731 7 C pz
260 0.449772 10 C pz 202 0.380119 8 C pz
256 -0.270885 10 C pz 175 -0.269411 7 C pz
Vector 488 Occ=0.000000D+00 E= 5.233106D+00
MO Center= 1.3D+00, 1.3D+00, 1.6D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 4.683287 4 C s 118 3.943486 5 C s
91 -3.575579 4 C s 64 2.455864 3 C s
147 -1.891927 6 C py 393 -1.872319 15 C px
420 -1.836969 16 C px 392 1.667819 15 C s
43 -1.656394 2 C py 97 -1.650217 4 C py
Vector 489 Occ=0.000000D+00 E= 5.249730D+00
MO Center= 6.1D-01, -2.1D+00, 1.7D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 3.302197 5 C s 176 2.382512 7 C s
257 -2.258289 10 C s 91 -2.209610 4 C s
415 -2.159468 16 C s 388 1.932128 15 C s
64 1.911547 3 C s 147 -1.874514 6 C py
421 1.599745 16 C py 338 -1.545492 13 C s
Vector 490 Occ=0.000000D+00 E= 5.296152D+00
MO Center= 3.0D+00, -1.9D+00, -4.5D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
341 1.566660 13 C pz 360 -1.559545 14 O pz
287 -1.415511 11 C pz 356 1.243347 14 O pz
364 1.082563 14 O pz 260 0.909770 10 C pz
395 -0.824441 15 C pz 368 -0.760851 14 O pz
449 -0.649963 17 C pz 422 0.558535 16 C pz
Vector 491 Occ=0.000000D+00 E= 5.344916D+00
MO Center= 4.3D-01, -1.4D+00, 8.0D-05, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 2.817881 17 C py 266 -2.197190 10 C d -2
412 -2.120784 16 C px 251 1.838536 10 C py
385 -1.840145 15 C px 293 -1.601945 11 C d -2
332 -1.543642 13 C py 455 1.456987 17 C d -2
282 1.383243 11 C py 413 1.339200 16 C py
Vector 492 Occ=0.000000D+00 E= 5.392426D+00
MO Center= 8.2D-02, 1.8D+00, 4.2D-06, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.838808 2 C py 116 -2.427696 5 C py
61 2.120178 3 C px 88 2.034567 4 C px
185 -2.043183 7 C d -2 201 2.022207 8 C py
170 1.766008 7 C py 158 -1.654212 6 C d -2
142 -1.609515 6 C px 50 1.508027 2 C d -2
Vector 493 Occ=0.000000D+00 E= 5.555803D+00
MO Center= 1.3D+00, -1.3D+00, -2.2D-04, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 -3.656406 10 C py 145 3.352888 6 C s
282 3.256146 11 C py 419 -3.152024 16 C s
336 2.978930 13 C py 338 2.963056 13 C s
118 -2.853342 5 C s 199 2.676843 8 C s
280 -2.578216 11 C s 201 -2.522039 8 C py
Vector 494 Occ=0.000000D+00 E= 5.653821D+00
MO Center= -9.0D-01, 2.5D-01, -9.1D-05, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 5.836373 7 C px 201 5.756038 8 C py
254 -5.284133 10 C px 146 4.474603 6 C px
280 4.033693 11 C s 281 -3.956732 11 C px
145 -3.664285 6 C s 189 2.512674 7 C d 2
336 2.484826 13 C py 174 2.345630 7 C py
Vector 495 Occ=0.000000D+00 E= 5.749353D+00
MO Center= -1.6D+00, -7.8D-02, 2.3D-05, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 6.833111 4 C s 43 -3.671874 2 C py
254 -3.681757 10 C px 281 -3.570254 11 C px
444 -2.966307 17 C py 420 -2.884929 16 C px
393 -2.784121 15 C px 338 2.748411 13 C s
174 2.700825 7 C py 37 -2.629012 2 C s
Vector 496 Occ=0.000000D+00 E= 5.792509D+00
MO Center= 4.6D-01, -6.6D-01, -1.8D-05, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.013099 11 C px 254 3.324409 10 C px
307 -3.026964 12 O s 336 -2.573193 13 C py
253 2.305036 10 C s 146 1.970352 6 C px
469 1.713544 18 O s 444 1.607591 17 C py
270 1.569522 10 C d 2 297 -1.514003 11 C d 2
Vector 497 Occ=0.000000D+00 E= 5.805921D+00
MO Center= -1.6D+00, 2.1D-01, -6.2D-05, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 2.584195 11 C px 255 2.566212 10 C py
10 2.407610 1 O s 442 1.893926 17 C s
469 -1.888659 18 O s 444 1.866576 17 C py
37 -1.763450 2 C s 16 1.726507 1 O py
286 1.629086 11 C py 336 -1.614958 13 C py
Vector 498 Occ=0.000000D+00 E= 6.182395D+00
MO Center= 2.1D+00, -1.5D+00, -2.9D-04, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 3.607863 14 O s 286 -2.523554 11 C py
95 -2.156872 4 C s 331 -2.059447 13 C px
358 -1.762877 14 O px 351 -1.671409 13 C d 2
149 1.617160 6 C s 307 -1.489911 12 O s
334 -1.459864 13 C s 253 1.434699 10 C s
Vector 499 Occ=0.000000D+00 E= 6.277169D+00
MO Center= -2.1D+00, 9.2D-02, 8.6D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 3.966287 9 O s 95 -3.076013 4 C s
196 2.605460 8 C px 199 -2.113767 8 C s
223 1.848968 9 O px 43 1.739951 2 C py
307 -1.663637 12 O s 200 1.453580 8 C px
281 1.355362 11 C px 203 1.333562 8 C s
Vector 500 Occ=0.000000D+00 E= 6.295181D+00
MO Center= -1.1D+00, 1.4D+00, -3.3D-04, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.392746 2 C d 2 173 -2.169191 7 C px
226 2.110389 9 O s 37 -2.020643 2 C s
185 -2.017265 7 C d -2 39 1.910334 2 C py
200 1.752169 8 C px 176 -1.672129 7 C s
361 -1.561558 14 O s 498 1.506157 20 H s
Vector 501 Occ=0.000000D+00 E= 6.321722D+00
MO Center= -1.7D+00, -2.0D+00, 5.0D-04, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 3.623866 17 C s 255 3.067120 10 C py
226 -2.947850 9 O s 459 -2.626113 17 C d 2
200 -2.515914 8 C px 254 2.433646 10 C px
444 2.445294 17 C py 266 -2.207790 10 C d -2
361 -1.889712 14 O s 174 -1.827676 7 C py
Vector 502 Occ=0.000000D+00 E= 6.374188D+00
MO Center= 6.4D-01, 3.8D-01, -2.4D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 -3.360763 7 C py 37 3.105747 2 C s
118 -2.785726 5 C s 147 2.425651 6 C py
255 -2.426721 10 C py 442 -2.206170 17 C s
39 -2.189496 2 C py 173 2.033143 7 C px
253 2.040934 10 C s 172 -1.964171 7 C s
Vector 503 Occ=0.000000D+00 E= 6.966567D+00
MO Center= -2.4D+00, 7.2D-02, 1.1D-04, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 1.109908 9 O d -1 240 -0.583510 9 O d -1
179 0.431321 7 C pz 260 -0.422682 10 C pz
213 0.304781 8 C d -1 449 0.305358 17 C pz
44 -0.300858 2 C pz 287 0.235728 11 C pz
152 -0.229346 6 C pz 316 -0.152080 12 O d -1
Vector 504 Occ=0.000000D+00 E= 6.993358D+00
MO Center= -2.3D+00, 2.6D+00, -5.7D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.112681 1 O d -1 24 -0.683272 1 O d -1
51 0.303386 2 C d -1 496 0.256046 19 H pz
318 -0.239780 12 O d 1 13 -0.214787 1 O pz
179 -0.186084 7 C pz 323 0.143042 12 O d 1
80 -0.142104 3 C d 1 21 -0.125530 1 O d 1
Vector 505 Occ=0.000000D+00 E= 7.021821D+00
MO Center= 1.1D+00, -2.2D+00, -3.2D-05, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 0.875833 14 O d -1 478 0.681200 18 O d -1
375 -0.450717 14 O d -1 483 -0.411270 18 O d -1
348 0.223563 13 C d -1 556 -0.162552 25 H pz
480 0.143110 18 O d 1 456 0.138195 17 C d -1
372 0.136771 14 O d 1 472 0.135280 18 O pz
Vector 506 Occ=0.000000D+00 E= 7.035179D+00
MO Center= 2.5D-01, -1.7D+00, 9.8D-05, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 0.752013 18 O d -1 370 -0.648732 14 O d -1
318 0.513997 12 O d 1 483 -0.461047 18 O d -1
375 0.339962 14 O d -1 323 -0.324476 12 O d 1
456 0.216463 17 C d -1 348 -0.202897 13 C d -1
310 -0.192424 12 O pz 159 -0.185087 6 C d -1
Vector 507 Occ=0.000000D+00 E= 7.054946D+00
MO Center= -2.3D+00, 2.5D+00, -5.5D-04, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.115808 1 O d 1 26 -0.743524 1 O d 1
53 -0.437333 2 C d 1 13 0.341127 1 O pz
179 0.168774 7 C pz 186 -0.166118 7 C d -1
316 0.151082 12 O d -1 78 0.146150 3 C d -1
478 0.145882 18 O d -1 188 0.142959 7 C d 1
Vector 508 Occ=0.000000D+00 E= 7.063121D+00
MO Center= 7.8D-01, -2.9D-01, -1.5D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 0.943652 12 O d 1 323 -0.615888 12 O d 1
478 -0.443687 18 O d -1 310 -0.384507 12 O pz
294 0.294030 11 C d -1 159 -0.283920 6 C d -1
483 0.280337 18 O d -1 372 0.235052 14 O d 1
267 -0.222251 10 C d -1 370 0.222138 14 O d -1
Vector 509 Occ=0.000000D+00 E= 7.078083D+00
MO Center= -2.4D+00, 9.9D-02, 1.0D-04, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 2.952244 4 C s 199 -2.760513 8 C s
37 2.400507 2 C s 200 -2.378142 8 C px
253 2.379212 10 C s 174 -1.902134 7 C py
442 1.826849 17 C s 255 1.732891 10 C py
172 1.653758 7 C s 280 -1.450372 11 C s
Vector 510 Occ=0.000000D+00 E= 7.089153D+00
MO Center= -2.2D+00, -2.5D+00, 7.2D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
480 1.108056 18 O d 1 485 -0.727102 18 O d 1
458 -0.424542 17 C d 1 472 0.313829 18 O pz
478 -0.232417 18 O d -1 316 -0.196388 12 O d -1
483 0.159630 18 O d -1 269 0.153314 10 C d 1
429 -0.153418 16 C d -1 260 0.145692 10 C pz
Vector 511 Occ=0.000000D+00 E= 7.128658D+00
MO Center= 3.1D+00, -1.9D+00, -4.8D-04, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 5.363390 11 C s 253 -3.958787 10 C s
388 3.785835 15 C s 254 -3.311862 10 C px
415 -3.134848 16 C s 281 -2.758267 11 C px
335 2.378249 13 C px 361 -1.872820 14 O s
443 1.736869 17 C px 334 -1.636888 13 C s
Vector 512 Occ=0.000000D+00 E= 7.176298D+00
MO Center= 1.6D+00, -1.4D-01, -2.8D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 1.040285 12 O d -1 321 -0.778364 12 O d -1
372 -0.385689 14 O d 1 161 -0.361727 6 C d 1
296 0.323027 11 C d 1 269 0.247865 10 C d 1
188 -0.245204 7 C d 1 377 0.243259 14 O d 1
159 -0.222484 6 C d -1 213 0.212899 8 C d -1
Vector 513 Occ=0.000000D+00 E= 7.216579D+00
MO Center= -2.3D+00, 4.7D-02, 9.8D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 1.132927 9 O d 1 242 -0.839599 9 O d 1
215 -0.612038 8 C d 1 229 0.528159 9 O pz
267 -0.296212 10 C d -1 186 0.292328 7 C d -1
318 0.197336 12 O d 1 198 -0.182604 8 C pz
269 0.169306 10 C d 1 456 -0.165711 17 C d -1
Vector 514 Occ=0.000000D+00 E= 7.252717D+00
MO Center= 1.6D+00, 1.3D-01, -2.9D-04, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 6.447757 6 C s 280 5.425075 11 C s
172 -4.586117 7 C s 253 -3.986470 10 C s
173 -2.534782 7 C px 146 -2.317043 6 C px
118 -1.999244 5 C s 91 1.886682 4 C s
254 -1.863436 10 C px 307 -1.690898 12 O s
Vector 515 Occ=0.000000D+00 E= 7.278222D+00
MO Center= -2.4D+00, 2.6D+00, -5.6D-04, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.856551 2 C s 172 -4.017665 7 C s
64 -3.754951 3 C s 10 -3.655409 1 O s
118 -2.407040 5 C s 95 2.190611 4 C s
145 2.143953 6 C s 91 2.087138 4 C s
205 1.686122 8 C py 488 1.621953 19 H s
Vector 516 Occ=0.000000D+00 E= 7.279108D+00
MO Center= 2.9D+00, -1.6D+00, -4.3D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 1.059464 14 O d 1 377 -0.771519 14 O d 1
350 -0.554467 13 C d 1 364 -0.458403 14 O pz
316 0.420788 12 O d -1 321 -0.353819 12 O d -1
294 -0.305233 11 C d -1 296 0.232975 11 C d 1
267 0.189408 10 C d -1 333 0.178874 13 C pz
Vector 517 Occ=0.000000D+00 E= 7.318638D+00
MO Center= -2.3D+00, -2.5D+00, 7.0D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 6.545949 17 C s 253 -3.481533 10 C s
469 -3.477545 18 O s 415 -3.352388 16 C s
205 -1.793900 8 C py 548 1.641130 25 H s
37 -1.613069 2 C s 470 -1.555090 18 O px
419 1.382615 16 C s 473 -1.353346 18 O s
Vector 518 Occ=0.000000D+00 E= 7.414884D+00
MO Center= -2.5D+00, 4.7D-01, 2.1D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 5.449929 8 C s 226 -3.042846 9 O s
227 -1.993306 9 O px 230 -1.981512 9 O s
253 -1.609071 10 C s 172 -1.522947 7 C s
442 -1.215881 17 C s 37 -1.157889 2 C s
10 1.054145 1 O s 255 -1.055127 10 C py
Vector 519 Occ=0.000000D+00 E= 7.440601D+00
MO Center= -2.2D+00, 1.1D+00, -2.4D-04, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.260533 8 C s 95 -1.356437 4 C s
174 1.337786 7 C py 173 1.316778 7 C px
50 1.267146 2 C d -2 12 1.090897 1 O py
14 -1.036854 1 O s 226 -1.006882 9 O s
258 -1.000029 10 C px 145 -0.947996 6 C s
Vector 520 Occ=0.000000D+00 E= 7.458293D+00
MO Center= -7.6D-01, -1.1D+00, 8.2D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 3.417754 8 C s 172 -1.650989 7 C s
255 -1.609655 10 C py 334 1.406104 13 C s
254 1.308069 10 C px 95 -1.289136 4 C s
145 1.235392 6 C s 253 -1.118976 10 C s
443 -1.050583 17 C px 473 -1.032764 18 O s
Vector 521 Occ=0.000000D+00 E= 7.496046D+00
MO Center= 1.2D-01, -8.6D-01, -1.6D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 4.948534 13 C s 442 -2.898066 17 C s
361 -2.477405 14 O s 255 -1.905340 10 C py
388 -1.672314 15 C s 415 1.585203 16 C s
362 1.550154 14 O px 281 -1.381838 11 C px
212 -1.361965 8 C d -2 365 -1.324380 14 O s
Vector 522 Occ=0.000000D+00 E= 7.502240D+00
MO Center= 3.7D-01, -1.2D+00, -1.1D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 4.633879 13 C s 361 -2.362715 14 O s
388 -1.705426 15 C s 173 -1.575467 7 C px
286 1.553058 11 C py 362 1.518611 14 O px
95 1.495558 4 C s 280 -1.358949 11 C s
415 1.349793 16 C s 442 -1.298837 17 C s
Vector 523 Occ=0.000000D+00 E= 7.517487D+00
MO Center= 1.4D+00, -1.9D+00, -1.5D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 2.011042 6 C s 151 -1.638563 6 C py
420 -1.613283 16 C px 340 -1.605084 13 C py
419 -1.442245 16 C s 347 1.385396 13 C d -2
338 1.310534 13 C s 393 -1.287397 15 C px
446 -1.271175 17 C s 280 1.097656 11 C s
Vector 524 Occ=0.000000D+00 E= 7.616690D+00
MO Center= -2.4D+00, 2.6D+00, -5.5D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
488 -2.372378 19 H s 64 2.345879 3 C s
39 -2.106099 2 C py 145 -1.975884 6 C s
12 1.887633 1 O py 38 -1.778942 2 C px
419 1.780671 16 C s 14 -1.712372 1 O s
338 -1.689324 13 C s 11 -1.656812 1 O px
Vector 525 Occ=0.000000D+00 E= 7.663477D+00
MO Center= -2.2D+00, -2.5D+00, 7.0D-04, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.092393 4 C s 280 2.605388 11 C s
548 2.290809 25 H s 254 -2.277269 10 C px
415 -2.232791 16 C s 444 -2.073923 17 C py
443 1.982485 17 C px 471 1.930889 18 O py
420 -1.847589 16 C px 473 1.769418 18 O s
Vector 526 Occ=0.000000D+00 E= 7.731393D+00
MO Center= 1.5D+00, 1.1D-01, -2.7D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 4.271681 11 C s 253 -3.332821 10 C s
145 3.209968 6 C s 254 -3.120979 10 C px
281 -2.983277 11 C px 307 -2.513571 12 O s
158 -1.468825 6 C d -2 297 1.412995 11 C d 2
309 -1.402924 12 O py 172 -1.381016 7 C s
Vector 527 Occ=0.000000D+00 E= 7.782389D+00
MO Center= 1.6D+00, 7.9D-02, -2.9D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -4.428891 11 C px 146 4.336582 6 C px
173 3.984068 7 C px 309 -3.843462 12 O py
254 -3.810503 10 C px 201 2.916293 8 C py
172 2.673935 7 C s 253 -2.263322 10 C s
282 -2.183876 11 C py 145 -1.991205 6 C s
Vector 528 Occ=0.000000D+00 E= 2.377096D+01
MO Center= 4.3D-01, 1.3D+00, 1.9D-05, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.071004 8 C s 172 -1.517608 7 C s
253 -1.516245 10 C s 340 1.045092 13 C py
338 -0.975451 13 C s 419 0.913897 16 C s
83 -0.902470 4 C s 122 -0.869968 5 C s
393 0.851429 15 C px 82 0.829482 4 C s
Vector 529 Occ=0.000000D+00 E= 2.393916D+01
MO Center= 3.0D-01, -1.0D+00, 1.3D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -1.856584 11 C py 176 1.796119 7 C s
257 -1.586831 10 C s 151 -1.530477 6 C py
41 1.432789 2 C s 338 -1.062925 13 C s
380 -1.024432 15 C s 254 0.967817 10 C px
149 0.962773 6 C s 407 -0.961828 16 C s
Vector 530 Occ=0.000000D+00 E= 2.409502D+01
MO Center= -3.9D-01, 8.2D-01, -3.0D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 1.310935 8 C px 164 -1.132311 7 C s
191 1.063684 8 C s 255 -1.057266 10 C py
163 1.028985 7 C s 226 0.993215 9 O s
190 -0.963512 8 C s 442 -0.947034 17 C s
29 0.833599 2 C s 245 -0.809834 10 C s
Vector 531 Occ=0.000000D+00 E= 2.414367D+01
MO Center= 3.7D-01, 2.9D+00, 8.7D-07, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.486581 3 C s 55 -1.347871 3 C s
110 -1.087866 5 C s 145 1.077767 6 C s
109 0.986379 5 C s 137 0.944506 6 C s
136 -0.854259 6 C s 254 0.767343 10 C px
29 -0.714174 2 C s 173 -0.707217 7 C px
Vector 532 Occ=0.000000D+00 E= 2.416240D+01
MO Center= 2.7D-01, -8.6D-01, 8.7D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 1.184584 17 C s 433 -1.072349 17 C s
176 -1.056956 7 C s 326 1.041888 13 C s
257 0.978874 10 C s 37 -0.949598 2 C s
325 -0.943983 13 C s 83 0.808075 4 C s
245 -0.783310 10 C s 178 0.747377 7 C py
Vector 533 Occ=0.000000D+00 E= 2.417991D+01
MO Center= 8.1D-01, -8.6D-01, -3.5D-05, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 1.451177 11 C s 326 -1.192256 13 C s
272 1.151947 11 C s 325 1.078997 13 C s
253 -1.053642 10 C s 271 -1.042117 11 C s
254 -0.986212 10 C px 146 0.823385 6 C px
281 -0.771352 11 C px 335 0.758931 13 C px
Vector 534 Occ=0.000000D+00 E= 2.421472D+01
MO Center= 6.9D-01, 1.2D+00, 7.6D-05, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.185850 4 C s 110 -1.049415 5 C s
83 1.026138 4 C s 109 0.949632 5 C s
82 -0.927834 4 C s 380 0.773853 15 C s
173 -0.746487 7 C px 379 -0.701356 15 C s
146 -0.696766 6 C px 119 0.689419 5 C px
Vector 535 Occ=0.000000D+00 E= 2.424998D+01
MO Center= 3.8D-01, -1.8D+00, 1.1D-04, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
407 1.261202 16 C s 406 -1.140757 16 C s
380 -1.128499 15 C s 379 1.021537 15 C s
255 -0.945886 10 C py 282 0.933254 11 C py
335 -0.928318 13 C px 443 -0.865261 17 C px
174 -0.702341 7 C py 245 0.686354 10 C s
Vector 536 Occ=0.000000D+00 E= 2.427425D+01
MO Center= 2.0D-01, 2.4D-01, 4.3D-05, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 1.777592 8 C s 164 -0.992427 7 C s
163 0.893596 7 C s 407 0.882313 16 C s
172 -0.854361 7 C s 255 -0.839043 10 C py
406 -0.796289 16 C s 56 0.785112 3 C s
83 0.782971 4 C s 174 0.785321 7 C py
Vector 537 Occ=0.000000D+00 E= 2.435095D+01
MO Center= 1.2D-01, 1.7D+00, -5.1D-05, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.352080 2 C s 28 -1.210255 2 C s
110 -1.143798 5 C s 109 1.027261 5 C s
33 -0.904723 2 C s 137 -0.887287 6 C s
281 -0.849757 11 C px 95 -0.802833 4 C s
136 0.794573 6 C s 114 0.738139 5 C s
Vector 538 Occ=0.000000D+00 E= 2.439375D+01
MO Center= 2.0D-01, -1.2D+00, 6.8D-05, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 1.155066 7 C s 434 1.151479 17 C s
245 1.094025 10 C s 257 -1.091981 10 C s
433 -1.031331 17 C s 326 -1.023713 13 C s
244 -0.981351 10 C s 205 -0.960238 8 C py
325 0.917772 13 C s 286 -0.765247 11 C py
Vector 539 Occ=0.000000D+00 E= 2.443220D+01
MO Center= 2.9D-01, -2.5D-01, -6.5D-05, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.515192 4 C s 272 1.339082 11 C s
280 1.240135 11 C s 271 -1.197671 11 C s
174 -1.101616 7 C py 146 1.078441 6 C px
191 -1.017505 8 C s 254 -0.979436 10 C px
205 -0.927787 8 C py 190 0.908564 8 C s
Vector 540 Occ=0.000000D+00 E= 2.447157D+01
MO Center= -3.7D-01, -4.1D-01, 1.8D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 1.551615 8 C s 190 -1.383035 8 C s
255 -1.250456 10 C py 145 -1.192212 6 C s
281 -1.140142 11 C px 195 -1.042110 8 C s
442 -0.943287 17 C s 266 -0.916351 10 C d -2
307 0.841371 12 O s 245 0.830398 10 C s
Vector 541 Occ=0.000000D+00 E= 5.014956D+01
MO Center= -2.4D+00, 2.7D+00, -5.8D-04, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -2.340811 1 O s 1 2.236116 1 O s
38 -1.454350 2 C px 145 -1.238640 6 C s
10 -1.178305 1 O s 173 1.077402 7 C px
64 1.013789 3 C s 91 -0.990072 4 C s
174 0.929872 7 C py 199 0.749135 8 C s
Vector 542 Occ=0.000000D+00 E= 5.018611D+01
MO Center= -2.2D+00, -2.4D+00, 6.8D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
461 -2.255071 18 O s 460 2.154544 18 O s
443 -1.370656 17 C px 469 -1.118574 18 O s
280 -1.074257 11 C s 255 -0.924892 10 C py
415 0.914650 16 C s 388 -0.863937 15 C s
254 0.857695 10 C px 199 0.679648 8 C s
Vector 543 Occ=0.000000D+00 E= 5.021670D+01
MO Center= 4.2D-01, -5.5D-02, -1.4D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 -1.908850 12 O s 298 1.820548 12 O s
199 1.538954 8 C s 307 -1.305885 12 O s
218 -1.180758 9 O s 217 1.128742 9 O s
311 -1.043069 12 O s 254 0.893121 10 C px
147 -0.820947 6 C py 281 0.706673 11 C px
Vector 544 Occ=0.000000D+00 E= 5.029517D+01
MO Center= 1.4D+00, -1.3D+00, -2.8D-04, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 -1.897959 14 O s 352 1.813943 14 O s
280 1.725675 11 C s 253 -1.589899 10 C s
200 1.269429 8 C px 218 1.260907 9 O s
335 1.232048 13 C px 217 -1.203121 9 O s
388 1.099807 15 C s 415 -1.038405 16 C s
Vector 545 Occ=0.000000D+00 E= 5.031309D+01
MO Center= 3.8D-01, -5.1D-01, -1.8D-04, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.520269 9 O s 217 -1.450016 9 O s
200 1.441721 8 C px 255 -1.351842 10 C py
353 1.291895 14 O s 145 1.282510 6 C s
299 -1.249783 12 O s 352 -1.234202 14 O s
298 1.189306 12 O s 282 1.029093 11 C py
center of mass
--------------
x = 0.00132387 y = -0.02357808 z = -0.00000435
moments of inertia (a.u.)
------------------
4976.476948458723 439.079044005152 0.175137005677
439.079044005152 2511.379821213605 0.237736544055
0.175137005677 0.237736544055 7487.856560590465
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -1.662083 -0.809366 -0.809366 -0.043351
1 0 1 0 2.570317 1.294640 1.294640 -0.018963
1 0 0 1 0.001146 -0.000444 -0.000444 0.002033
2 2 0 0 -109.832810 -708.315749 -708.315749 1306.798687
2 1 1 0 11.275599 111.987107 111.987107 -212.698615
2 1 0 1 -0.000125 0.046535 0.046535 -0.093196
2 0 2 0 -79.308286 -1385.614019 -1385.614019 2691.919752
2 0 1 1 -0.002824 0.062727 0.062727 -0.128279
2 0 0 2 -80.776850 -40.388454 -40.388454 0.000058
Line search:
step= 1.00 grad=-1.5D-02 hess= 7.8D-03 energy= -876.027708 mode=accept
new step= 1.00 predicted energy= -876.027708
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 1
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -2.44938462 2.72746746 -0.00058766
2 C 6.0000 -1.09172441 2.63250102 -0.00022641
3 C 6.0000 -0.32119079 3.79176340 0.00000467
4 C 6.0000 1.07184295 3.71559569 0.00022938
5 C 6.0000 1.70550083 2.49079229 0.00013213
6 C 6.0000 0.92411044 1.33083857 -0.00010234
7 C 6.0000 -0.48159996 1.35167660 -0.00017971
8 C 6.0000 -1.24664043 0.07391650 0.00001122
9 O 8.0000 -2.47366588 0.06996899 0.00011304
10 C 6.0000 -0.41044806 -1.15328206 0.00010756
11 C 6.0000 0.99447564 -1.03307593 -0.00013306
12 O 8.0000 1.61878353 0.18409781 -0.00028452
13 C 6.0000 1.94295124 -2.13900032 -0.00022400
14 O 8.0000 3.20386689 -1.96621215 -0.00048900
15 C 6.0000 1.28160585 -3.40685027 0.00002272
16 C 6.0000 -0.10340091 -3.54257914 0.00033014
17 C 6.0000 -0.97108365 -2.45483122 0.00042028
18 O 8.0000 -2.34760605 -2.64021231 0.00074623
19 H 1.0000 -2.68331209 3.66033619 0.00003096
20 H 1.0000 -0.81670515 4.75640626 -0.00003216
21 H 1.0000 1.65671237 4.62625285 0.00044565
22 H 1.0000 2.78037324 2.39466711 0.00022057
23 H 1.0000 1.92592051 -4.27614114 -0.00004819
24 H 1.0000 -0.55070213 -4.53431675 0.00049322
25 H 1.0000 -2.51757036 -3.58290867 0.00162588
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 1252.2513702807
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0433507432 -0.0189631880 0.0020334747
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 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
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 25
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
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: 556
number of shells: 240
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 21.0 434
C 0.70 49 21.0 434
H 0.35 45 22.0 434
Grid pruning is: on
Number of quadrature shells: 1197
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 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89945E-08
Largest S eigenvalue : 9.15343E-06
!! The overlap matrix has 11 vectors deemed linearly dependent with
eigenvalues:
5.90D-08 2.02D-07 2.72D-07 3.20D-07 1.15D-06 1.21D-06 2.39D-06 3.23D-06
3.83D-06 4.32D-06 9.15D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Time after variat. SCF: 1441.0
Time prior to 1st pass: 1441.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.08 62080388
Stack Space remaining (MW): 62.26 62255468
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -876.0277082745 -2.13D+03 1.25D-06 6.24D-08 1456.9
d= 0,ls=0.0,diis 2 -876.0277082481 2.64D-08 7.68D-07 3.03D-07 1476.5
Total DFT energy = -876.027708248136
One electron energy = -3699.448975188534
Coulomb energy = 1687.708456783972
Exchange-Corr. energy = -116.538560124323
Nuclear repulsion energy = 1252.251370280748
Numeric. integr. density = 125.999976701750
Total iterative time = 35.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.906153D+01
MO Center= -2.4D+00, 2.7D+00, -5.9D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551326 1 O s 2 0.469582 1 O s
38 -0.026062 2 C px
Vector 2 Occ=2.000000D+00 E=-1.906087D+01
MO Center= 1.6D+00, 1.8D-01, -2.8D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.551331 12 O s 299 0.469481 12 O s
307 -0.030021 12 O s 199 0.025512 8 C s
Vector 3 Occ=2.000000D+00 E=-1.901853D+01
MO Center= -2.3D+00, -2.6D+00, 7.5D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
460 0.551334 18 O s 461 0.469583 18 O s
443 -0.026547 17 C px
Vector 4 Occ=2.000000D+00 E=-1.896289D+01
MO Center= -2.5D+00, 7.0D-02, 1.1D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.551309 9 O s 218 0.469578 9 O s
200 -0.034061 8 C px
Vector 5 Occ=2.000000D+00 E=-1.889389D+01
MO Center= 3.2D+00, -2.0D+00, -4.9D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 0.551337 14 O s 353 0.469615 14 O s
335 0.026380 13 C px
Vector 6 Occ=2.000000D+00 E=-1.014870D+01
MO Center= -1.1D+00, 2.6D+00, -2.3D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.563032 2 C s 29 0.462943 2 C s
Vector 7 Occ=2.000000D+00 E=-1.013891D+01
MO Center= 9.2D-01, 1.3D+00, -1.0D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.562999 6 C s 137 0.462876 6 C s
145 -0.028474 6 C s 141 0.025447 6 C s
Vector 8 Occ=2.000000D+00 E=-1.013189D+01
MO Center= -1.2D+00, 7.4D-02, 1.1D-05, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.563094 8 C s 191 0.462759 8 C s
195 0.026069 8 C s
Vector 9 Occ=2.000000D+00 E=-1.009462D+01
MO Center= 9.9D-01, -1.0D+00, -1.3D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.562991 11 C s 272 0.462913 11 C s
280 -0.033491 11 C s 276 0.025080 11 C s
Vector 10 Occ=2.000000D+00 E=-1.009033D+01
MO Center= -9.7D-01, -2.5D+00, 4.2D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
433 0.563020 17 C s 434 0.462910 17 C s
438 0.025005 17 C s
Vector 11 Occ=2.000000D+00 E=-1.008820D+01
MO Center= 1.1D+00, 3.7D+00, 2.3D-04, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.562669 4 C s 83 0.462921 4 C s
Vector 12 Occ=2.000000D+00 E=-1.007585D+01
MO Center= -3.2D-01, 3.8D+00, 3.6D-06, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.560968 3 C s 56 0.461461 3 C s
163 -0.044393 7 C s 164 -0.036424 7 C s
176 -0.029109 7 C s 257 0.026659 10 C s
Vector 13 Occ=2.000000D+00 E=-1.007575D+01
MO Center= -4.8D-01, 1.4D+00, -1.8D-04, r^2= 6.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.561143 7 C s 164 0.461461 7 C s
55 0.044369 3 C s 56 0.036578 3 C s
95 0.036063 4 C s 172 -0.033121 7 C s
168 0.026619 7 C s
Vector 14 Occ=2.000000D+00 E=-1.006844D+01
MO Center= 1.7D+00, 2.5D+00, 1.3D-04, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.562775 5 C s 110 0.462924 5 C s
Vector 15 Occ=2.000000D+00 E=-1.006772D+01
MO Center= 1.9D+00, -2.1D+00, -2.2D-04, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.563031 13 C s 326 0.462913 13 C s
286 -0.027869 11 C py
Vector 16 Occ=2.000000D+00 E=-1.005230D+01
MO Center= -4.1D-01, -1.2D+00, 1.1D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.562910 10 C s 245 0.462896 10 C s
253 -0.027113 10 C s 249 0.026244 10 C s
Vector 17 Occ=2.000000D+00 E=-1.003722D+01
MO Center= -1.0D-01, -3.5D+00, 3.3D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.562802 16 C s 407 0.462984 16 C s
176 0.027295 7 C s 257 -0.026353 10 C s
Vector 18 Occ=2.000000D+00 E=-1.001963D+01
MO Center= 1.3D+00, -3.4D+00, 2.3D-05, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
379 0.562800 15 C s 380 0.463043 15 C s
Vector 19 Occ=2.000000D+00 E=-9.866312D-01
MO Center= 1.3D+00, 2.5D-01, -2.3D-04, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 0.489241 12 O s 307 0.451243 12 O s
141 0.173470 6 C s 299 -0.172508 12 O s
276 0.140394 11 C s 298 -0.107920 12 O s
174 -0.104744 7 C py 311 0.100555 12 O s
147 0.095077 6 C py 255 0.094138 10 C py
Vector 20 Occ=2.000000D+00 E=-9.753265D-01
MO Center= -2.2D+00, 2.8D+00, -4.2D-04, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.502671 1 O s 10 0.419146 1 O s
2 -0.175434 1 O s 33 0.176298 2 C s
38 0.124349 2 C px 145 0.112402 6 C s
1 -0.109716 1 O s 173 -0.102418 7 C px
487 0.089578 19 H s 172 -0.073606 7 C s
Vector 21 Occ=2.000000D+00 E=-9.246947D-01
MO Center= -2.1D+00, -2.7D+00, 8.0D-04, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
465 0.500088 18 O s 469 0.420783 18 O s
461 -0.174611 18 O s 438 0.162147 17 C s
443 0.132134 17 C px 280 0.122337 11 C s
254 -0.116238 10 C px 460 -0.109220 18 O s
547 0.091994 25 H s 388 0.091090 15 C s
Vector 22 Occ=2.000000D+00 E=-8.966013D-01
MO Center= -2.1D+00, -8.7D-04, 1.0D-04, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.466034 9 O s 226 0.380223 9 O s
195 0.260478 8 C s 218 -0.163543 9 O s
223 0.109278 9 O px 217 -0.102353 9 O s
465 -0.100652 18 O s 191 -0.099796 8 C s
196 -0.093542 8 C px 200 0.088135 8 C px
Vector 23 Occ=2.000000D+00 E=-8.152390D-01
MO Center= 2.7D+00, -2.0D+00, -3.8D-04, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 0.458777 14 O s 361 0.378416 14 O s
330 0.267473 13 C s 353 -0.161236 14 O s
326 -0.102676 13 C s 352 -0.100943 14 O s
358 -0.100396 14 O px 331 0.080224 13 C px
335 -0.080361 13 C px 253 0.072173 10 C s
Vector 24 Occ=2.000000D+00 E=-7.598196D-01
MO Center= 3.8D-01, 2.5D+00, -1.9D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.225187 4 C s 114 0.206971 5 C s
60 0.202637 3 C s 141 0.182434 6 C s
168 0.179543 7 C s 33 0.169473 2 C s
172 0.135018 7 C s 118 0.120355 5 C s
64 0.115549 3 C s 307 -0.102800 12 O s
Vector 25 Occ=2.000000D+00 E=-7.059469D-01
MO Center= 1.0D-01, -1.7D+00, 1.1D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.258330 10 C s 438 0.193299 17 C s
276 0.189998 11 C s 411 0.187047 16 C s
280 0.145217 11 C s 253 0.141275 10 C s
384 0.140796 15 C s 357 -0.120016 14 O s
361 -0.114796 14 O s 442 0.101594 17 C s
Vector 26 Occ=2.000000D+00 E=-6.693394D-01
MO Center= 1.1D-01, 1.9D+00, -1.7D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.293455 7 C s 87 -0.246953 4 C s
60 -0.160101 3 C s 172 0.153516 7 C s
95 -0.135970 4 C s 141 0.135519 6 C s
114 -0.119823 5 C s 164 -0.112882 7 C s
91 -0.102572 4 C s 222 -0.103076 9 O s
Vector 27 Occ=2.000000D+00 E=-6.553029D-01
MO Center= 4.1D-01, 1.3D+00, -2.3D-05, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.223569 3 C s 114 -0.220410 5 C s
141 -0.220331 6 C s 33 0.195023 2 C s
411 -0.140412 16 C s 145 -0.131779 6 C s
276 0.124212 11 C s 305 -0.119649 12 O py
118 -0.105215 5 C s 64 0.101050 3 C s
Vector 28 Occ=2.000000D+00 E=-6.235981D-01
MO Center= 1.0D-01, -9.2D-01, 8.1D-05, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 -0.234856 16 C s 249 0.226977 10 C s
384 -0.212157 15 C s 33 -0.154661 2 C s
415 -0.137560 16 C s 276 0.120152 11 C s
114 0.118342 5 C s 87 0.115330 4 C s
253 0.111844 10 C s 195 0.104973 8 C s
Vector 29 Occ=2.000000D+00 E=-5.814476D-01
MO Center= 3.6D-01, -6.3D-01, 5.6D-05, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
438 0.218275 17 C s 276 -0.193832 11 C s
60 0.151902 3 C s 330 -0.151203 13 C s
384 -0.144746 15 C s 357 0.138394 14 O s
361 0.132535 14 O s 249 0.122794 10 C s
305 0.122646 12 O py 172 -0.116894 7 C s
Vector 30 Occ=2.000000D+00 E=-5.442044D-01
MO Center= -2.8D-01, 1.0D+00, -3.7D-05, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.201597 2 C s 114 0.154845 5 C s
384 -0.148686 15 C s 195 -0.140806 8 C s
438 0.137844 17 C s 60 -0.116298 3 C s
95 0.116725 4 C s 118 0.111457 5 C s
7 0.106821 1 O px 170 0.105621 7 C py
Vector 31 Occ=2.000000D+00 E=-5.346401D-01
MO Center= 3.2D-01, 2.8D-01, 5.5D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.188817 4 C s 411 0.177338 16 C s
141 -0.148730 6 C s 330 -0.134431 13 C s
168 0.117476 7 C s 257 0.116342 10 C s
60 -0.114364 3 C s 91 0.114614 4 C s
176 -0.113261 7 C s 68 0.098962 3 C s
Vector 32 Occ=2.000000D+00 E=-5.052981D-01
MO Center= -4.2D-01, 9.0D-01, -1.3D-04, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.147841 1 O px 173 -0.146613 7 C px
384 0.141958 15 C s 195 0.125234 8 C s
8 -0.124287 1 O py 11 0.112351 1 O px
305 0.112147 12 O py 69 -0.110715 3 C px
169 -0.108695 7 C px 34 -0.106006 2 C px
Vector 33 Occ=2.000000D+00 E=-4.745492D-01
MO Center= -2.0D-01, -5.6D-01, 2.4D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 0.163161 16 C s 415 0.147836 16 C s
114 0.142964 5 C s 438 -0.142334 17 C s
330 -0.130612 13 C s 87 -0.125729 4 C s
467 -0.118978 18 O py 338 -0.108418 13 C s
195 0.103496 8 C s 95 -0.101538 4 C s
Vector 34 Occ=2.000000D+00 E=-4.566266D-01
MO Center= -3.1D-01, -5.9D-01, 1.6D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 0.193324 10 C px 384 -0.143266 15 C s
145 0.142000 6 C s 257 0.130063 10 C s
250 0.125109 10 C px 467 -0.124003 18 O py
195 -0.121886 8 C s 305 0.121136 12 O py
176 -0.120323 7 C s 415 0.119273 16 C s
Vector 35 Occ=2.000000D+00 E=-4.341319D-01
MO Center= 1.9D-01, 2.0D-01, 2.2D-06, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.152295 8 C s 330 0.147490 13 C s
286 0.138026 11 C py 176 -0.135250 7 C s
249 -0.128904 10 C s 257 0.128659 10 C s
197 0.110608 8 C py 384 -0.104927 15 C s
170 -0.100617 7 C py 334 0.096004 13 C s
Vector 36 Occ=2.000000D+00 E=-4.107592D-01
MO Center= -8.2D-01, 1.1D+00, -5.3D-06, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.152238 1 O px 141 0.151225 6 C s
34 -0.150297 2 C px 95 0.137108 4 C s
169 0.123278 7 C px 303 -0.108707 12 O s
11 0.107871 1 O px 30 -0.104390 2 C px
3 0.103844 1 O px 307 -0.104236 12 O s
Vector 37 Occ=2.000000D+00 E=-3.992296D-01
MO Center= 4.5D-01, 2.2D+00, 1.0D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.215354 4 C s 88 -0.173632 4 C px
61 0.138385 3 C px 143 0.131887 6 C py
10 0.129335 1 O s 84 -0.123938 4 C px
116 -0.123880 5 C py 149 -0.116445 6 C s
8 -0.109751 1 O py 43 -0.107771 2 C py
Vector 38 Occ=2.000000D+00 E=-3.781331D-01
MO Center= 1.5D-01, 1.0D+00, 3.1D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.151096 13 C s 62 -0.130914 3 C py
195 0.129861 8 C s 35 0.117509 2 C py
498 -0.111135 20 H s 115 -0.103306 5 C px
89 -0.096977 4 C py 168 -0.096902 7 C s
518 -0.096240 22 H s 7 0.093732 1 O px
Vector 39 Occ=2.000000D+00 E=-3.648127D-01
MO Center= -3.8D-01, -1.1D-01, 1.7D-04, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.154299 10 C px 466 0.139121 18 O px
277 -0.128557 11 C px 276 0.118430 11 C s
439 -0.112146 17 C px 95 0.106851 4 C s
246 0.105138 10 C px 470 0.104539 18 O px
169 -0.102834 7 C px 142 0.098277 6 C px
Vector 40 Occ=2.000000D+00 E=-3.567989D-01
MO Center= 2.8D-01, -8.2D-01, 1.5D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
413 0.144938 16 C py 438 0.134671 17 C s
538 -0.125930 24 H s 280 -0.123399 11 C s
332 -0.115726 13 C py 89 -0.114333 4 C py
205 0.106708 8 C py 508 -0.107129 21 H s
278 0.105619 11 C py 409 0.101871 16 C py
Vector 41 Occ=2.000000D+00 E=-3.487046D-01
MO Center= 5.3D-01, 8.3D-01, -2.0D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.246650 12 O pz 310 0.212797 12 O pz
302 0.167458 12 O pz 144 0.164160 6 C pz
179 -0.123776 7 C pz 171 0.111481 7 C pz
140 0.107531 6 C pz 279 0.106264 11 C pz
36 0.102170 2 C pz 9 0.097439 1 O pz
Vector 42 Occ=2.000000D+00 E=-3.368215D-01
MO Center= 8.4D-02, -1.4D+00, 1.5D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 0.169730 15 C px 412 -0.156486 16 C px
469 -0.148259 18 O s 197 -0.124433 8 C py
381 0.120754 15 C px 467 -0.117203 18 O py
95 -0.114289 4 C s 465 -0.113812 18 O s
408 -0.112036 16 C px 170 0.107460 7 C py
Vector 43 Occ=2.000000D+00 E=-3.159763D-01
MO Center= -1.8D-01, 1.3D+00, -5.4D-04, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.229968 4 C s 10 0.179954 1 O s
8 -0.160910 1 O py 115 0.135842 5 C px
43 -0.133616 2 C py 6 0.118320 1 O s
12 -0.115956 1 O py 4 -0.112854 1 O py
143 -0.113182 6 C py 518 0.109774 22 H s
Vector 44 Occ=2.000000D+00 E=-3.131899D-01
MO Center= -9.6D-01, 2.0D+00, 5.9D-05, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.275710 1 O pz 13 0.238502 1 O pz
5 0.188048 1 O pz 36 0.186579 2 C pz
306 -0.177771 12 O pz 310 -0.153701 12 O pz
32 0.121840 2 C pz 302 -0.120454 12 O pz
40 0.106061 2 C pz 63 0.092659 3 C pz
Vector 45 Occ=2.000000D+00 E=-2.977420D-01
MO Center= 3.0D-01, -2.1D-01, 1.5D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
413 0.130813 16 C py 89 0.122845 4 C py
226 -0.122293 9 O s 95 -0.121565 4 C s
116 -0.117491 5 C py 538 -0.116632 24 H s
223 0.115110 9 O px 385 -0.094666 15 C px
115 0.093334 5 C px 304 -0.093560 12 O px
Vector 46 Occ=2.000000D+00 E=-2.931677D-01
MO Center= -1.2D+00, 8.7D-01, 2.1D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -0.275243 9 O s 223 0.258092 9 O px
196 -0.192285 8 C px 219 0.184265 9 O px
222 -0.175708 9 O s 227 0.168376 9 O px
304 -0.137258 12 O px 192 -0.131996 8 C px
200 -0.129912 8 C px 95 0.119971 4 C s
Vector 47 Occ=2.000000D+00 E=-2.850688D-01
MO Center= 2.9D-01, 1.2D-01, 3.5D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.134181 10 C py 115 -0.124062 5 C px
95 0.122744 4 C s 386 0.122576 15 C py
528 -0.104983 23 H s 498 0.104166 20 H s
88 0.103468 4 C px 440 -0.101737 17 C py
518 -0.098899 22 H s 205 -0.096790 8 C py
Vector 48 Occ=2.000000D+00 E=-2.803053D-01
MO Center= -1.1D+00, -1.4D+00, 2.3D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
468 0.215381 18 O pz 472 0.189168 18 O pz
441 0.170006 17 C pz 464 0.147419 18 O pz
198 0.137393 8 C pz 225 0.137873 9 O pz
252 0.122071 10 C pz 229 0.119483 9 O pz
437 0.110303 17 C pz 306 -0.109660 12 O pz
Vector 49 Occ=2.000000D+00 E=-2.714819D-01
MO Center= -8.6D-01, 1.3D+00, -1.1D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.186522 1 O py 10 -0.185618 1 O s
7 0.151169 1 O px 12 0.137619 1 O py
4 0.130429 1 O py 11 0.129218 1 O px
61 0.126959 3 C px 35 -0.123931 2 C py
88 -0.117894 4 C px 176 0.113329 7 C s
Vector 50 Occ=2.000000D+00 E=-2.579938D-01
MO Center= -3.2D-01, -5.8D-01, 1.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.171501 18 O px 469 -0.165902 18 O s
467 -0.149048 18 O py 95 -0.147254 4 C s
470 0.143523 18 O px 462 0.118703 18 O px
471 -0.109191 18 O py 361 0.106761 14 O s
463 -0.104485 18 O py 465 -0.103205 18 O s
Vector 51 Occ=2.000000D+00 E=-2.519641D-01
MO Center= -1.4D+00, -3.5D-01, 7.5D-05, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 0.227010 9 O pz 198 0.199145 8 C pz
229 0.188139 9 O pz 468 -0.157202 18 O pz
221 0.154296 9 O pz 9 -0.141573 1 O pz
472 -0.134355 18 O pz 194 0.133096 8 C pz
202 0.124743 8 C pz 13 -0.122153 1 O pz
Vector 52 Occ=2.000000D+00 E=-2.412809D-01
MO Center= 1.1D+00, -1.0D+00, -4.2D-05, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 0.225250 12 O px 308 0.192237 12 O px
358 0.166876 14 O px 307 0.161952 12 O s
300 0.156310 12 O px 281 -0.136005 11 C px
95 0.133091 4 C s 361 0.129247 14 O s
362 0.125165 14 O px 151 -0.124389 6 C py
Vector 53 Occ=2.000000D+00 E=-2.393936D-01
MO Center= -2.4D-02, 1.4D+00, 4.5D-05, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 -0.175947 4 C pz 9 0.172588 1 O pz
468 -0.157074 18 O pz 13 0.156221 1 O pz
117 -0.155354 5 C pz 472 -0.138554 18 O pz
94 -0.131362 4 C pz 63 -0.119061 3 C pz
5 0.118112 1 O pz 86 -0.114734 4 C pz
Vector 54 Occ=2.000000D+00 E=-2.263441D-01
MO Center= 2.1D-01, -2.4D+00, 1.7D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 0.157147 17 C py 386 0.141355 15 C py
413 -0.132862 16 C py 469 -0.131865 18 O s
95 -0.129203 4 C s 358 0.123753 14 O px
528 -0.122543 23 H s 467 -0.120735 18 O py
444 0.119682 17 C py 436 0.109728 17 C py
Vector 55 Occ=2.000000D+00 E=-2.153975D-01
MO Center= 1.6D+00, -1.6D+00, -1.9D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 0.221768 14 O px 361 0.209294 14 O s
331 -0.169373 13 C px 304 -0.159066 12 O px
354 0.157701 14 O px 362 0.151380 14 O px
308 -0.133133 12 O px 357 0.130062 14 O s
277 0.123605 11 C px 307 -0.119233 12 O s
Vector 56 Occ=2.000000D+00 E=-2.108369D-01
MO Center= 9.9D-01, -1.0D+00, 9.0D-06, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 0.194350 13 C pz 360 0.168190 14 O pz
468 -0.159520 18 O pz 364 0.145454 14 O pz
472 -0.143661 18 O pz 329 0.127927 13 C pz
387 0.128058 15 C pz 306 -0.123500 12 O pz
337 0.119509 13 C pz 356 0.115381 14 O pz
Vector 57 Occ=2.000000D+00 E=-1.495480D-01
MO Center= 5.8D-01, 3.0D-01, -7.1D-05, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.184422 7 C pz 360 0.166429 14 O pz
175 0.147262 7 C pz 364 0.146842 14 O pz
144 0.144954 6 C pz 252 -0.138572 10 C pz
90 -0.130125 4 C pz 167 0.119617 7 C pz
148 0.117608 6 C pz 63 -0.116268 3 C pz
Vector 58 Occ=2.000000D+00 E=-1.476962D-01
MO Center= -2.1D-01, -9.1D-01, 8.2D-05, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
468 0.170398 18 O pz 225 0.163016 9 O pz
472 0.160640 18 O pz 229 0.147951 9 O pz
360 0.148356 14 O pz 171 -0.145676 7 C pz
414 -0.145262 16 C pz 364 0.133088 14 O pz
175 -0.118411 7 C pz 418 -0.118353 16 C pz
Vector 59 Occ=2.000000D+00 E=-1.359866D-01
MO Center= -1.1D-01, 1.3D+00, -3.2D-05, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.189095 5 C pz 9 0.175001 1 O pz
121 0.171166 5 C pz 13 0.169762 1 O pz
36 -0.158757 2 C pz 63 -0.158306 3 C pz
67 -0.147491 3 C pz 40 -0.139230 2 C pz
113 0.125224 5 C pz 414 0.121642 16 C pz
Vector 60 Occ=2.000000D+00 E=-1.167123D-01
MO Center= -1.8D+00, -6.6D-03, 6.6D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.382876 9 O py 228 0.368465 9 O py
220 0.267617 9 O py 201 -0.207943 8 C py
257 0.207603 10 C s 205 0.196919 8 C py
176 -0.187359 7 C s 446 0.185017 17 C s
151 0.167698 6 C py 286 0.134729 11 C py
Vector 61 Occ=2.000000D+00 E=-1.078905D-01
MO Center= 1.3D-01, -7.6D-01, 4.2D-05, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 0.190839 10 C pz 414 -0.162331 16 C pz
256 0.159648 10 C pz 306 -0.159898 12 O pz
310 -0.155144 12 O pz 418 -0.146704 16 C pz
225 -0.144203 9 O pz 387 -0.144732 15 C pz
229 -0.134567 9 O pz 260 0.132028 10 C pz
Vector 62 Occ=2.000000D+00 E=-7.010492D-02
MO Center= 2.7D+00, -2.0D+00, -4.0D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.387701 14 O py 363 0.374827 14 O py
355 0.271218 14 O py 392 0.265274 15 C s
284 -0.248708 11 C s 340 0.243949 13 C py
336 -0.186108 13 C py 95 0.176050 4 C s
124 -0.172655 5 C py 393 0.155290 15 C px
Vector 63 Occ=2.000000D+00 E=-2.652237D-02
MO Center= 1.1D+00, -2.1D+00, -3.9D-05, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.266739 11 C pz 360 -0.245281 14 O pz
364 -0.237096 14 O pz 445 -0.211511 17 C pz
395 0.202320 15 C pz 441 -0.194938 17 C pz
283 0.183579 11 C pz 341 -0.183183 13 C pz
260 -0.179434 10 C pz 391 0.176531 15 C pz
Vector 64 Occ=0.000000D+00 E= 5.955316D-02
MO Center= -1.6D-01, 1.3D+00, 4.9D-05, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.373688 4 C pz 125 -0.262451 5 C pz
94 0.254551 4 C pz 202 0.234133 8 C pz
40 -0.228464 2 C pz 44 -0.218591 2 C pz
206 0.202446 8 C pz 121 -0.188624 5 C pz
90 0.185503 4 C pz 229 -0.183075 9 O pz
Vector 65 Occ=0.000000D+00 E= 6.156390D-02
MO Center= -1.5D+00, 5.5D+00, 3.3D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
500 3.521528 20 H s 95 -2.723207 4 C s
70 -2.106671 3 C py 68 -1.713636 3 C s
392 -1.691518 15 C s 178 -1.652438 7 C py
510 1.604074 21 H s 69 1.568010 3 C px
151 -1.373916 6 C py 286 -1.160981 11 C py
Vector 66 Occ=0.000000D+00 E= 8.013567D-02
MO Center= 7.4D-01, 5.2D+00, 7.5D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 5.373214 21 H s 97 -4.003939 4 C py
257 -3.021869 10 C s 151 -2.538609 6 C py
205 -2.508855 8 C py 96 -2.381353 4 C px
176 2.361116 7 C s 446 -1.962876 17 C s
42 -1.623667 2 C px 68 -1.590298 3 C s
Vector 67 Occ=0.000000D+00 E= 8.546231D-02
MO Center= -2.1D+00, -5.2D+00, 1.8D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
540 3.911977 24 H s 421 3.119344 16 C py
419 -1.874158 16 C s 286 1.683971 11 C py
259 1.659164 10 C py 68 -1.575769 3 C s
393 -1.423800 15 C px 446 -1.420819 17 C s
550 1.295856 25 H s 96 -1.195211 4 C px
Vector 68 Occ=0.000000D+00 E= 8.814598D-02
MO Center= 1.6D-01, 1.6D+00, -4.5D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.780920 3 C pz 152 0.507117 6 C pz
179 -0.472717 7 C pz 98 -0.446486 4 C pz
148 0.309202 6 C pz 67 0.275220 3 C pz
395 0.246350 15 C pz 40 -0.239711 2 C pz
44 -0.240222 2 C pz 144 0.223802 6 C pz
Vector 69 Occ=0.000000D+00 E= 1.050334D-01
MO Center= 9.2D-01, 4.3D+00, 4.6D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
500 6.442152 20 H s 520 -4.873834 22 H s
123 4.741249 5 C px 70 -4.573490 3 C py
177 3.164142 7 C px 69 2.837645 3 C px
151 2.577628 6 C py 42 -2.457466 2 C px
393 2.335361 15 C px 490 -2.317386 19 H s
Vector 70 Occ=0.000000D+00 E= 1.116241D-01
MO Center= 3.1D-01, -5.3D+00, 6.8D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
530 5.256337 23 H s 176 -4.326515 7 C s
419 -3.392736 16 C s 394 3.324324 15 C py
393 -3.074512 15 C px 257 3.045579 10 C s
259 2.836678 10 C py 286 2.690735 11 C py
540 2.619311 24 H s 205 2.370567 8 C py
Vector 71 Occ=0.000000D+00 E= 1.144034D-01
MO Center= 3.2D-01, 6.4D-01, -9.6D-05, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.771982 5 C pz 152 -0.490546 6 C pz
98 -0.485679 4 C pz 260 0.467527 10 C pz
287 -0.293783 11 C pz 40 0.289245 2 C pz
395 0.264610 15 C pz 121 0.232830 5 C pz
283 -0.219736 11 C pz 148 -0.214934 6 C pz
Vector 72 Occ=0.000000D+00 E= 1.276897D-01
MO Center= 1.0D+00, 3.4D+00, -3.8D-04, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 10.681342 4 C s 149 -7.291082 6 C s
510 7.068875 21 H s 500 -6.548286 20 H s
392 6.079122 15 C s 520 -5.840323 22 H s
97 -5.783627 4 C py 123 5.013863 5 C px
43 -4.502617 2 C py 69 -3.653077 3 C px
Vector 73 Occ=0.000000D+00 E= 1.352865D-01
MO Center= 4.5D-01, 9.9D-01, 1.1D-03, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 4.111291 4 C s 97 -4.012271 4 C py
510 3.967811 21 H s 520 -3.712059 22 H s
151 -3.416252 6 C py 530 3.385040 23 H s
540 -3.236459 24 H s 42 -2.880582 2 C px
123 2.622448 5 C px 394 2.562037 15 C py
Vector 74 Occ=0.000000D+00 E= 1.393684D-01
MO Center= 7.6D-02, 2.4D+00, -5.9D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.969646 8 C pz 260 -1.681326 10 C pz
179 -1.549555 7 C pz 287 1.251746 11 C pz
71 0.915544 3 C pz 125 0.578141 5 C pz
341 -0.440500 13 C pz 422 0.425268 16 C pz
233 -0.366708 9 O pz 44 0.342555 2 C pz
Vector 75 Occ=0.000000D+00 E= 1.404370D-01
MO Center= 1.7D-01, -3.4D+00, 6.2D-03, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
540 -7.767736 24 H s 530 7.078371 23 H s
394 6.280862 15 C py 176 -6.053078 7 C s
421 -6.034535 16 C py 257 5.952108 10 C s
95 5.763205 4 C s 149 -5.788878 6 C s
286 5.571530 11 C py 41 -5.175763 2 C s
Vector 76 Occ=0.000000D+00 E= 1.501155D-01
MO Center= 2.7D-01, -8.4D-01, -3.3D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 1.334671 16 C pz 98 -0.931421 4 C pz
395 -0.706713 15 C pz 449 -0.577250 17 C pz
44 -0.389921 2 C pz 152 0.380587 6 C pz
287 -0.376129 11 C pz 71 0.367573 3 C pz
341 0.349597 13 C pz 445 -0.335609 17 C pz
Vector 77 Occ=0.000000D+00 E= 1.640455D-01
MO Center= -1.0D+00, 4.0D-01, -1.4D-03, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 11.844220 4 C s 257 -7.840381 10 C s
151 -7.785954 6 C py 176 7.543711 7 C s
286 -6.926643 11 C py 420 -6.470009 16 C px
448 6.233775 17 C py 446 -6.199149 17 C s
284 -6.062361 11 C s 540 -4.356243 24 H s
Vector 78 Occ=0.000000D+00 E= 1.676454D-01
MO Center= -1.5D+00, 3.9D+00, -2.1D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 17.207011 4 C s 69 -12.551369 3 C px
286 9.329069 11 C py 149 -8.869831 6 C s
151 8.454110 6 C py 500 -7.687570 20 H s
41 -6.548685 2 C s 392 6.510708 15 C s
43 -6.360984 2 C py 70 4.119990 3 C py
Vector 79 Occ=0.000000D+00 E= 1.696576D-01
MO Center= -5.0D-01, -9.4D-01, 4.6D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.643757 7 C pz 152 -2.284694 6 C pz
260 2.231169 10 C pz 206 -2.218671 8 C pz
44 -1.834291 2 C pz 71 1.721863 3 C pz
449 -1.527714 17 C pz 125 1.464112 5 C pz
98 -1.123603 4 C pz 395 -0.714936 15 C pz
Vector 80 Occ=0.000000D+00 E= 1.752996D-01
MO Center= 3.6D-02, 1.3D+00, 2.7D-03, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.741468 3 C s 95 -7.643463 4 C s
257 7.045982 10 C s 96 6.188684 4 C px
510 -6.191040 21 H s 420 5.993679 16 C px
340 5.962783 13 C py 205 5.912043 8 C py
446 5.940949 17 C s 177 5.878778 7 C px
Vector 81 Occ=0.000000D+00 E= 1.769627D-01
MO Center= -4.3D-02, 2.4D+00, -2.7D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.776329 7 C pz 44 -2.436580 2 C pz
152 -1.590931 6 C pz 206 -1.066768 8 C pz
98 1.048181 4 C pz 125 0.682549 5 C pz
422 0.417054 16 C pz 287 0.262345 11 C pz
17 0.234596 1 O pz 121 -0.225645 5 C pz
Vector 82 Occ=0.000000D+00 E= 1.824839D-01
MO Center= 5.3D-01, 1.1D+00, 8.5D-05, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 5.584390 8 C py 500 4.508601 20 H s
70 -4.155561 3 C py 176 -4.005365 7 C s
446 3.997083 17 C s 258 -3.426617 10 C px
421 -3.417149 16 C py 257 3.343140 10 C s
339 -3.345301 13 C px 540 -2.971306 24 H s
Vector 83 Occ=0.000000D+00 E= 1.854472D-01
MO Center= 1.1D+00, 8.3D-01, -1.0D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.918556 5 C pz 179 1.136645 7 C pz
98 -1.108985 4 C pz 152 -0.984532 6 C pz
395 -0.753776 15 C pz 449 0.731065 17 C pz
287 0.656248 11 C pz 341 0.657348 13 C pz
260 -0.559458 10 C pz 44 -0.482847 2 C pz
Vector 84 Occ=0.000000D+00 E= 1.873250D-01
MO Center= 2.3D-01, 2.9D+00, 6.9D-04, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 7.692800 16 C s 338 -7.531650 13 C s
97 -6.943855 4 C py 510 6.881379 21 H s
257 -6.575475 10 C s 176 5.737750 7 C s
205 -5.722140 8 C py 150 -5.490981 6 C px
42 -5.306522 2 C px 258 5.091856 10 C px
Vector 85 Occ=0.000000D+00 E= 1.939101D-01
MO Center= -1.4D+00, -2.8D+00, 1.4D-03, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 7.230987 11 C py 68 -6.262862 3 C s
122 5.349483 5 C s 69 -4.975451 3 C px
540 4.686175 24 H s 41 -4.451863 2 C s
421 4.425037 16 C py 285 4.380750 11 C px
392 -3.912787 15 C s 151 3.854159 6 C py
Vector 86 Occ=0.000000D+00 E= 1.957253D-01
MO Center= -2.9D-01, -9.2D-01, -4.9D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.290507 2 C pz 179 -2.614796 7 C pz
71 -2.486561 3 C pz 260 2.411381 10 C pz
152 1.945460 6 C pz 449 -1.878021 17 C pz
98 1.077612 4 C pz 287 -1.043586 11 C pz
125 -0.844080 5 C pz 17 -0.318283 1 O pz
Vector 87 Occ=0.000000D+00 E= 2.042422D-01
MO Center= 5.2D-01, -1.6D+00, 7.6D-04, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 3.946122 10 C pz 449 -3.209828 17 C pz
287 -2.948458 11 C pz 341 2.323510 13 C pz
98 -1.700182 4 C pz 206 -1.584867 8 C pz
71 1.562782 3 C pz 422 1.541322 16 C pz
44 -0.735105 2 C pz 152 0.664087 6 C pz
Vector 88 Occ=0.000000D+00 E= 2.052410D-01
MO Center= 1.2D+00, 9.2D-01, -8.3D-04, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 14.401511 4 C s 420 -8.996562 16 C px
69 -8.859098 3 C px 500 -8.550101 20 H s
43 -8.057012 2 C py 70 8.073680 3 C py
448 7.460413 17 C py 205 -7.207887 8 C py
257 -6.875226 10 C s 446 -6.404644 17 C s
Vector 89 Occ=0.000000D+00 E= 2.095451D-01
MO Center= 9.9D-01, 1.6D-01, 6.9D-04, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 9.732560 4 C s 123 7.687291 5 C px
177 7.571954 7 C px 520 -6.997843 22 H s
70 -6.356746 3 C py 421 -5.682214 16 C py
500 5.653943 20 H s 124 -5.401753 5 C py
540 -5.200688 24 H s 447 4.543707 17 C px
Vector 90 Occ=0.000000D+00 E= 2.151252D-01
MO Center= 1.2D+00, 7.9D-01, -1.4D-04, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 11.318410 6 C py 95 -7.055750 4 C s
446 6.689860 17 C s 123 6.388697 5 C px
420 5.876205 16 C px 70 -5.540398 3 C py
42 -5.425296 2 C px 393 5.388571 15 C px
97 5.219262 4 C py 69 4.913317 3 C px
Vector 91 Occ=0.000000D+00 E= 2.178323D-01
MO Center= -9.8D-02, -8.2D-01, 4.4D-04, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 20.284009 4 C s 419 9.986037 16 C s
176 9.917846 7 C s 258 9.851951 10 C px
178 -8.178500 7 C py 257 -7.991882 10 C s
149 -7.683451 6 C s 338 -7.429691 13 C s
124 -7.288776 5 C py 259 -6.744452 10 C py
Vector 92 Occ=0.000000D+00 E= 2.221667D-01
MO Center= 4.8D-01, -2.1D+00, -2.4D-04, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 23.856854 4 C s 149 -13.953261 6 C s
392 10.315808 15 C s 124 -8.439205 5 C py
284 -7.448471 11 C s 43 -7.267998 2 C py
203 -6.978742 8 C s 41 -6.093691 2 C s
530 5.381250 23 H s 97 -5.304164 4 C py
Vector 93 Occ=0.000000D+00 E= 2.234171D-01
MO Center= -3.8D-02, 6.0D-02, 3.7D-04, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.537539 2 C pz 71 -3.494702 3 C pz
179 -3.456634 7 C pz 449 -3.095214 17 C pz
422 2.298316 16 C pz 260 2.072107 10 C pz
98 1.432286 4 C pz 341 -0.939313 13 C pz
287 -0.552424 11 C pz 152 0.413983 6 C pz
Vector 94 Occ=0.000000D+00 E= 2.289366D-01
MO Center= 7.0D-01, 1.5D+00, -9.8D-05, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 26.042989 4 C s 392 16.537577 15 C s
149 -14.621526 6 C s 97 -13.199778 4 C py
43 -12.858481 2 C py 123 10.528362 5 C px
177 9.876206 7 C px 203 -9.520536 8 C s
68 8.494533 3 C s 420 -8.269918 16 C px
Vector 95 Occ=0.000000D+00 E= 2.358445D-01
MO Center= 9.0D-01, 1.4D+00, 4.0D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -4.888532 5 C pz 98 4.612431 4 C pz
152 4.055262 6 C pz 260 3.985343 10 C pz
71 -3.771245 3 C pz 287 -3.131153 11 C pz
44 2.882367 2 C pz 449 -2.398071 17 C pz
179 -2.048258 7 C pz 341 1.811159 13 C pz
Vector 96 Occ=0.000000D+00 E= 2.415650D-01
MO Center= 1.6D-01, -9.8D-01, -6.0D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 3.685899 16 C pz 260 3.470023 10 C pz
395 -3.201166 15 C pz 449 -3.007656 17 C pz
206 -2.621914 8 C pz 287 -1.668018 11 C pz
341 1.440681 13 C pz 179 1.416455 7 C pz
98 -0.994665 4 C pz 152 0.790172 6 C pz
Vector 97 Occ=0.000000D+00 E= 2.445330D-01
MO Center= 5.5D-01, 1.3D+00, 3.2D-04, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.478523 3 C s 122 -15.133192 5 C s
95 -14.872014 4 C s 257 13.562227 10 C s
96 11.927586 4 C px 176 -10.920260 7 C s
205 10.897565 8 C py 178 9.077458 7 C py
177 8.855112 7 C px 285 -8.593004 11 C px
Vector 98 Occ=0.000000D+00 E= 2.462838D-01
MO Center= 2.2D-01, 1.7D+00, 6.2D-04, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 21.002783 3 C s 122 -17.083604 5 C s
205 11.920256 8 C py 257 10.741022 10 C s
392 9.942903 15 C s 340 9.710262 13 C py
97 -9.189837 4 C py 149 -8.789710 6 C s
176 -8.683078 7 C s 258 -8.252674 10 C px
Vector 99 Occ=0.000000D+00 E= 2.540461D-01
MO Center= 1.2D+00, -8.0D-01, -9.7D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 5.932991 7 C pz 341 -5.815300 13 C pz
395 4.684288 15 C pz 287 4.277765 11 C pz
44 -4.007451 2 C pz 152 -3.741730 6 C pz
422 -3.181456 16 C pz 71 2.754456 3 C pz
98 -2.403106 4 C pz 125 2.347425 5 C pz
Vector 100 Occ=0.000000D+00 E= 2.578362D-01
MO Center= 1.3D+00, -4.5D+00, 1.6D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 15.881859 15 C py 421 -14.436745 16 C py
286 12.823896 11 C py 530 11.927324 23 H s
540 -10.653436 24 H s 446 7.806931 17 C s
41 -7.494244 2 C s 176 -7.443323 7 C s
151 7.302281 6 C py 392 -6.995671 15 C s
Vector 101 Occ=0.000000D+00 E= 2.612949D-01
MO Center= 6.8D-01, 5.5D-01, -1.9D-04, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 40.972888 4 C s 149 -22.058430 6 C s
41 -20.613752 2 C s 392 18.173442 15 C s
176 -16.662847 7 C s 69 -16.556039 3 C px
338 15.800813 13 C s 419 -14.708555 16 C s
43 -13.967536 2 C py 257 10.931509 10 C s
Vector 102 Occ=0.000000D+00 E= 2.667817D-01
MO Center= 2.8D-01, 3.6D-01, -7.3D-04, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 18.139562 4 C s 448 9.301725 17 C py
178 -8.626441 7 C py 68 -7.555538 3 C s
69 -7.334834 3 C px 259 -7.235251 10 C py
285 6.971315 11 C px 122 6.605797 5 C s
150 -6.413531 6 C px 96 -6.328919 4 C px
Vector 103 Occ=0.000000D+00 E= 2.739831D-01
MO Center= 4.5D-01, -4.2D-01, -3.5D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -15.250461 16 C s 149 14.065613 6 C s
286 -14.113991 11 C py 151 -12.138519 6 C py
338 11.628060 13 C s 95 -10.483770 4 C s
393 -10.070679 15 C px 394 -9.281537 15 C py
124 7.822198 5 C py 446 -7.113384 17 C s
Vector 104 Occ=0.000000D+00 E= 2.806031D-01
MO Center= 4.7D-01, -1.1D+00, -1.4D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 22.953285 3 C s 122 -19.283310 5 C s
284 -17.231471 11 C s 340 16.327359 13 C py
392 14.631719 15 C s 96 14.195457 4 C px
97 -11.993530 4 C py 151 -10.976967 6 C py
124 -10.883501 5 C py 286 -10.659443 11 C py
Vector 105 Occ=0.000000D+00 E= 2.822981D-01
MO Center= -1.1D-01, 1.4D-01, -5.3D-03, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 41.355930 4 C s 338 27.779972 13 C s
419 -25.216431 16 C s 43 -22.433269 2 C py
69 -22.074373 3 C px 41 -20.305140 2 C s
393 -20.160762 15 C px 420 -18.300934 16 C px
149 -15.698765 6 C s 392 15.751407 15 C s
Vector 106 Occ=0.000000D+00 E= 2.838018D-01
MO Center= -2.5D-01, -6.7D-01, 7.6D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 4.442266 17 C pz 179 3.228954 7 C pz
422 -3.006253 16 C pz 206 -2.575328 8 C pz
260 -1.930983 10 C pz 287 -1.835049 11 C pz
395 1.140992 15 C pz 341 1.119429 13 C pz
71 -0.778195 3 C pz 125 -0.717794 5 C pz
Vector 107 Occ=0.000000D+00 E= 2.877515D-01
MO Center= 3.3D-01, 2.6D-02, 2.0D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 3.545942 16 C pz 395 -3.404575 15 C pz
152 3.311723 6 C pz 341 3.270826 13 C pz
287 -3.026476 11 C pz 125 -2.886901 5 C pz
449 -2.488547 17 C pz 98 1.909983 4 C pz
206 1.699554 8 C pz 179 -1.229601 7 C pz
Vector 108 Occ=0.000000D+00 E= 2.900361D-01
MO Center= -8.6D-02, -4.0D-01, -6.2D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 6.515675 10 C pz 206 -5.630400 8 C pz
179 3.810196 7 C pz 152 -3.328633 6 C pz
287 -2.710291 11 C pz 341 1.759619 13 C pz
71 -1.643242 3 C pz 395 -1.643662 15 C pz
44 1.225977 2 C pz 125 1.107626 5 C pz
Vector 109 Occ=0.000000D+00 E= 2.954986D-01
MO Center= -3.8D-01, 7.0D-01, 3.0D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 12.701450 4 C s 257 -12.209359 10 C s
68 -10.461661 3 C s 176 10.252766 7 C s
420 -9.289272 16 C px 178 -9.120066 7 C py
286 -8.669089 11 C py 448 8.531380 17 C py
122 8.461496 5 C s 151 -8.222169 6 C py
Vector 110 Occ=0.000000D+00 E= 3.015978D-01
MO Center= 5.5D-01, 3.3D-01, 1.2D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 7.810439 7 C pz 152 -6.886092 6 C pz
287 -5.628627 11 C pz 341 5.334634 13 C pz
260 5.171639 10 C pz 125 5.047531 5 C pz
44 -4.780581 2 C pz 98 -3.848420 4 C pz
449 -3.769660 17 C pz 395 -3.679921 15 C pz
Vector 111 Occ=0.000000D+00 E= 3.089107D-01
MO Center= -1.2D-01, 1.3D+00, -2.2D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.569589 3 C s 122 -14.566270 5 C s
69 14.007736 3 C px 95 -12.109634 4 C s
177 10.091212 7 C px 285 -10.033798 11 C px
151 -9.749267 6 C py 340 9.416083 13 C py
286 -8.607107 11 C py 96 8.336197 4 C px
Vector 112 Occ=0.000000D+00 E= 3.171507D-01
MO Center= 1.5D-01, 5.4D-01, -1.7D-04, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 22.721121 13 C s 419 -20.486624 16 C s
122 20.269077 5 C s 340 -20.110259 13 C py
393 -18.201528 15 C px 284 16.516167 11 C s
69 -15.962262 3 C px 68 -15.876689 3 C s
149 14.467371 6 C s 420 -14.161586 16 C px
Vector 113 Occ=0.000000D+00 E= 3.220429D-01
MO Center= 3.7D-01, -4.7D-01, 4.9D-05, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 34.149903 13 C s 419 -32.167283 16 C s
393 -22.450323 15 C px 284 22.104278 11 C s
122 19.589041 5 C s 96 -19.368812 4 C px
340 -18.682762 13 C py 394 -17.858310 15 C py
176 -16.800267 7 C s 97 16.634262 4 C py
Vector 114 Occ=0.000000D+00 E= 3.286702D-01
MO Center= -6.8D-01, 2.7D-01, -3.1D-05, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 34.208347 4 C s 41 -27.595577 2 C s
176 -25.581200 7 C s 205 23.619474 8 C py
257 20.520862 10 C s 149 -19.956722 6 C s
419 -18.687029 16 C s 338 18.294567 13 C s
69 -17.791957 3 C px 286 16.931834 11 C py
Vector 115 Occ=0.000000D+00 E= 3.325868D-01
MO Center= 1.2D-01, 4.5D-01, 2.8D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 32.128022 4 C s 419 30.766810 16 C s
338 -26.476699 13 C s 149 -19.573146 6 C s
176 18.465498 7 C s 205 -17.039517 8 C py
124 -16.406462 5 C py 258 16.195822 10 C px
150 -15.963914 6 C px 284 -14.440319 11 C s
Vector 116 Occ=0.000000D+00 E= 3.387267D-01
MO Center= 2.7D-01, -1.3D+00, -2.0D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.431840 7 C pz 206 -1.357014 8 C pz
422 -1.174183 16 C pz 395 1.030847 15 C pz
287 0.646451 11 C pz 256 0.628623 10 C pz
283 -0.581967 11 C pz 445 -0.544252 17 C pz
449 0.535999 17 C pz 337 0.530533 13 C pz
Vector 117 Occ=0.000000D+00 E= 3.442077D-01
MO Center= -5.0D-01, -2.8D-01, -1.7D-03, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 62.311082 4 C s 205 -33.011370 8 C py
420 -33.061883 16 C px 68 -30.167290 3 C s
446 -30.273899 17 C s 257 -28.045267 10 C s
122 25.641818 5 C s 69 -25.461752 3 C px
43 -22.905707 2 C py 393 -21.731053 15 C px
Vector 118 Occ=0.000000D+00 E= 3.490009D-01
MO Center= -3.4D-01, 3.6D-01, -2.6D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -34.703176 10 C s 176 33.841902 7 C s
205 -32.644965 8 C py 41 29.166173 2 C s
151 -27.911215 6 C py 286 -25.853984 11 C py
446 -25.052811 17 C s 149 20.487065 6 C s
95 -19.943808 4 C s 177 -17.659381 7 C px
Vector 119 Occ=0.000000D+00 E= 3.512504D-01
MO Center= 7.7D-03, -2.9D-01, -3.2D-06, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 12.569811 10 C pz 287 -12.421565 11 C pz
152 11.302675 6 C pz 179 -11.065502 7 C pz
449 -5.900289 17 C pz 341 5.409003 13 C pz
44 5.239222 2 C pz 125 -4.818924 5 C pz
422 3.309336 16 C pz 395 -2.936277 15 C pz
Vector 120 Occ=0.000000D+00 E= 3.551433D-01
MO Center= -7.3D-01, 1.3D+00, 2.5D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -9.731848 16 C s 338 9.166590 13 C s
420 -7.857525 16 C px 69 -6.473083 3 C px
258 -6.227453 10 C px 151 -5.839064 6 C py
447 5.578394 17 C px 340 -5.020471 13 C py
393 -4.659809 15 C px 394 -4.651414 15 C py
Vector 121 Occ=0.000000D+00 E= 3.601515D-01
MO Center= 5.4D-01, 4.4D-01, 1.8D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 14.172380 6 C py 257 13.917631 10 C s
176 -13.236724 7 C s 177 12.675795 7 C px
258 -11.389512 10 C px 205 10.822626 8 C py
41 -10.315957 2 C s 123 9.258534 5 C px
149 -7.691445 6 C s 446 7.614890 17 C s
Vector 122 Occ=0.000000D+00 E= 3.630602D-01
MO Center= 4.3D-02, 6.6D-02, -6.1D-04, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 29.893765 4 C s 151 -24.587881 6 C py
446 -23.882826 17 C s 286 -21.376799 11 C py
257 -20.000285 10 C s 205 -19.177885 8 C py
420 -18.176026 16 C px 392 17.682509 15 C s
393 -15.322593 15 C px 176 14.876727 7 C s
Vector 123 Occ=0.000000D+00 E= 3.743998D-01
MO Center= 2.7D-01, -3.4D-01, 3.0D-05, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 16.235057 4 C s 178 -11.901926 7 C py
420 -11.050805 16 C px 286 -9.065927 11 C py
96 -8.918639 4 C px 70 -8.480451 3 C py
151 -8.418976 6 C py 257 -8.460825 10 C s
448 8.404920 17 C py 259 -8.243915 10 C py
Vector 124 Occ=0.000000D+00 E= 3.796424D-01
MO Center= -2.2D+00, 2.2D+00, 9.9D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 -7.955537 7 C pz 44 7.429501 2 C pz
206 3.240224 8 C pz 71 -3.100848 3 C pz
17 -2.747186 1 O pz 152 2.514685 6 C pz
287 2.377277 11 C pz 260 -1.923856 10 C pz
98 1.450200 4 C pz 125 -1.289282 5 C pz
Vector 125 Occ=0.000000D+00 E= 3.834717D-01
MO Center= 6.6D-01, 1.1D+00, -8.6D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 29.712261 4 C s 69 -24.977266 3 C px
68 -22.713287 3 C s 96 -20.341489 4 C px
286 19.890907 11 C py 41 -19.303121 2 C s
340 -19.006817 13 C py 122 18.892904 5 C s
393 -16.351816 15 C px 285 14.292043 11 C px
Vector 126 Occ=0.000000D+00 E= 3.870979D-01
MO Center= 7.4D-01, -7.7D-01, -3.9D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 11.846624 13 C s 419 -11.342256 16 C s
177 9.368107 7 C px 393 -8.525886 15 C px
259 7.407298 10 C py 258 -6.903662 10 C px
420 -6.282478 16 C px 95 6.076812 4 C s
392 5.807821 15 C s 151 -5.680262 6 C py
Vector 127 Occ=0.000000D+00 E= 3.904084D-01
MO Center= -1.2D+00, 1.3D+00, -1.3D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 27.114150 4 C s 149 -22.603386 6 C s
392 17.302506 15 C s 68 16.151259 3 C s
122 -14.701235 5 C s 97 -14.241268 4 C py
41 -12.649847 2 C s 177 12.491282 7 C px
286 12.429360 11 C py 257 12.218356 10 C s
Vector 128 Occ=0.000000D+00 E= 3.955336D-01
MO Center= 2.9D-01, 1.4D+00, 4.1D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 25.960586 4 C s 69 -15.367891 3 C px
393 -15.087917 15 C px 43 -14.764146 2 C py
96 -14.119245 4 C px 420 -13.571411 16 C px
338 12.845851 13 C s 122 10.167220 5 C s
149 -10.065199 6 C s 419 -9.692580 16 C s
Vector 129 Occ=0.000000D+00 E= 3.986970D-01
MO Center= -1.8D+00, -2.1D+00, 1.9D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 7.826411 10 C pz 449 -7.325016 17 C pz
422 3.034849 16 C pz 476 2.674832 18 O pz
206 -2.538341 8 C pz 44 2.238140 2 C pz
287 -2.144564 11 C pz 152 -1.377013 6 C pz
71 -1.122513 3 C pz 395 -1.059933 15 C pz
Vector 130 Occ=0.000000D+00 E= 4.016327D-01
MO Center= -9.0D-02, -2.4D-01, -2.2D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 40.028205 16 C s 338 -31.355302 13 C s
151 21.547956 6 C py 68 -19.007176 3 C s
286 17.830176 11 C py 393 17.338847 15 C px
150 -16.872461 6 C px 394 16.824232 15 C py
420 16.454241 16 C px 178 -14.009684 7 C py
Vector 131 Occ=0.000000D+00 E= 4.064198D-01
MO Center= -4.9D-01, -1.7D-01, -1.7D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 20.856146 4 C s 149 -11.937365 6 C s
151 -10.898825 6 C py 258 8.668009 10 C px
392 8.374525 15 C s 284 -7.753056 11 C s
285 -7.717710 11 C px 124 -7.214311 5 C py
203 -7.142596 8 C s 122 -6.795845 5 C s
Vector 132 Occ=0.000000D+00 E= 4.116132D-01
MO Center= -6.5D-01, -2.5D-01, 9.2D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 16.005283 4 C s 176 11.200185 7 C s
151 -10.623936 6 C py 258 10.646894 10 C px
448 8.670222 17 C py 259 -8.257392 10 C py
257 -7.568526 10 C s 286 -7.581635 11 C py
124 -6.857578 5 C py 421 -6.068539 16 C py
Vector 133 Occ=0.000000D+00 E= 4.126876D-01
MO Center= -3.1D-01, 2.7D-01, -1.9D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 19.473730 4 C s 286 19.060528 11 C py
149 -16.047706 6 C s 43 -15.683229 2 C py
69 -14.002524 3 C px 205 -11.842576 8 C py
178 11.743257 7 C py 151 10.283399 6 C py
258 9.172052 10 C px 41 -9.062239 2 C s
Vector 134 Occ=0.000000D+00 E= 4.187231D-01
MO Center= 1.3D+00, -4.4D-01, -6.5D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 2.790484 6 C pz 314 -2.431497 12 O pz
449 -2.352081 17 C pz 179 -2.121529 7 C pz
341 2.022815 13 C pz 422 1.658601 16 C pz
395 -1.618239 15 C pz 368 -1.119912 14 O pz
260 0.848068 10 C pz 233 0.781579 9 O pz
Vector 135 Occ=0.000000D+00 E= 4.207351D-01
MO Center= 5.6D-01, 7.8D-01, -2.4D-04, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
420 14.243888 16 C px 286 14.072768 11 C py
446 12.024798 17 C s 151 11.945568 6 C py
257 11.643461 10 C s 176 -10.689947 7 C s
448 -9.168135 17 C py 205 8.477129 8 C py
123 8.309381 5 C px 149 -7.974524 6 C s
Vector 136 Occ=0.000000D+00 E= 4.254735D-01
MO Center= 6.7D-01, -4.0D-01, -7.6D-05, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 50.024338 4 C s 69 -21.607973 3 C px
68 -20.992598 3 C s 96 -21.089372 4 C px
43 -19.647164 2 C py 448 19.281946 17 C py
122 17.524688 5 C s 203 -17.421011 8 C s
285 16.485309 11 C px 149 -16.059718 6 C s
Vector 137 Occ=0.000000D+00 E= 4.324151D-01
MO Center= -1.7D+00, 4.4D-02, 9.2D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 5.544611 8 C pz 233 -2.805896 9 O pz
260 -2.707592 10 C pz 179 -2.680028 7 C pz
314 -1.297457 12 O pz 449 -1.166801 17 C pz
152 1.135223 6 C pz 287 1.125238 11 C pz
44 -0.919216 2 C pz 476 0.756062 18 O pz
Vector 138 Occ=0.000000D+00 E= 4.363273D-01
MO Center= 8.2D-01, -4.2D-01, -1.6D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 13.871632 4 C s 69 -9.594031 3 C px
286 9.107886 11 C py 41 -7.248035 2 C s
68 -7.145482 3 C s 340 -7.011212 13 C py
393 -6.273323 15 C px 122 6.075213 5 C s
149 -5.723418 6 C s 97 5.643184 4 C py
Vector 139 Occ=0.000000D+00 E= 4.392242D-01
MO Center= 1.1D-01, -9.8D-01, -4.8D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 45.712969 4 C s 419 -39.976459 16 C s
338 38.319854 13 C s 420 -28.330084 16 C px
151 -27.188782 6 C py 393 -27.201666 15 C px
177 25.577986 7 C px 392 25.409556 15 C s
43 -24.784873 2 C py 258 -21.567365 10 C px
Vector 140 Occ=0.000000D+00 E= 4.434851D-01
MO Center= 1.2D+00, -6.8D-01, 1.4D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 15.710559 7 C s 286 -14.885650 11 C py
338 -13.539309 13 C s 284 -12.967891 11 C s
151 -12.116550 6 C py 257 -11.710423 10 C s
419 10.665600 16 C s 41 9.321880 2 C s
340 9.253567 13 C py 69 8.793669 3 C px
Vector 141 Occ=0.000000D+00 E= 4.460690D-01
MO Center= 9.6D-02, -7.2D-01, -3.9D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 25.580643 7 C s 257 -24.396482 10 C s
151 -20.229477 6 C py 286 -20.314858 11 C py
338 -16.808980 13 C s 178 -15.857068 7 C py
259 -13.516653 10 C py 284 -13.347625 11 C s
41 12.916224 2 C s 43 12.710790 2 C py
Vector 142 Occ=0.000000D+00 E= 4.538726D-01
MO Center= -7.5D-01, 2.8D-01, -3.6D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 26.409483 4 C s 338 22.292529 13 C s
419 -21.815342 16 C s 420 -21.541960 16 C px
393 -20.259121 15 C px 394 -16.769664 15 C py
340 -15.545765 13 C py 446 -14.722155 17 C s
43 -13.951316 2 C py 69 -13.873094 3 C px
Vector 143 Occ=0.000000D+00 E= 4.576523D-01
MO Center= 4.5D-01, -7.7D-01, -8.3D-04, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 12.169641 8 C py 177 9.038787 7 C px
176 -8.120386 7 C s 257 8.007240 10 C s
14 7.640459 1 O s 446 7.206765 17 C s
339 -6.824997 13 C px 95 -6.755808 4 C s
151 6.785449 6 C py 258 -6.570668 10 C px
Vector 144 Occ=0.000000D+00 E= 4.638776D-01
MO Center= -1.0D+00, -8.2D-01, 1.3D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 15.025605 7 C py 259 14.417544 10 C py
392 13.172674 15 C s 95 12.920553 4 C s
473 11.723475 18 O s 43 -10.718514 2 C py
149 -10.035284 6 C s 176 -9.645194 7 C s
286 8.795575 11 C py 177 8.467674 7 C px
Vector 145 Occ=0.000000D+00 E= 4.766077D-01
MO Center= 8.2D-01, -5.9D-01, 3.4D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.046170 3 C s 96 9.641853 4 C px
122 -8.505832 5 C s 259 8.220670 10 C py
340 7.380523 13 C py 286 -7.206687 11 C py
392 6.731230 15 C s 285 -6.638717 11 C px
448 -6.417936 17 C py 284 -6.056815 11 C s
Vector 146 Occ=0.000000D+00 E= 4.792457D-01
MO Center= 2.7D+00, -1.3D+00, -7.2D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 8.416233 11 C pz 341 -8.070361 13 C pz
260 -5.021868 10 C pz 395 3.771827 15 C pz
368 3.006375 14 O pz 449 3.018248 17 C pz
422 -2.446643 16 C pz 314 -2.258320 12 O pz
152 -0.708320 6 C pz 125 0.700188 5 C pz
Vector 147 Occ=0.000000D+00 E= 4.824923D-01
MO Center= 5.7D-02, -4.5D-02, -6.8D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 5.399946 17 C px 393 4.707152 15 C px
178 4.670174 7 C py 258 -4.313443 10 C px
394 -3.982087 15 C py 530 -3.664194 23 H s
96 3.523393 4 C px 97 3.538863 4 C py
285 3.469739 11 C px 392 2.951092 15 C s
Vector 148 Occ=0.000000D+00 E= 4.957122D-01
MO Center= 8.5D-01, -3.0D-01, -6.8D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 -10.202857 10 C py 122 9.773006 5 C s
178 -8.103419 7 C py 150 -7.943103 6 C px
68 -7.514433 3 C s 123 7.236761 5 C px
96 -6.993627 4 C px 394 -6.882516 15 C py
284 5.743312 11 C s 285 5.571358 11 C px
Vector 149 Occ=0.000000D+00 E= 5.004749D-01
MO Center= 2.2D-01, -8.1D-01, 1.5D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 13.236888 10 C px 285 -10.557399 11 C px
421 10.510415 16 C py 95 9.754497 4 C s
340 9.470286 13 C py 177 9.053438 7 C px
204 -9.018294 8 C px 392 8.152192 15 C s
149 -7.711680 6 C s 311 -7.720629 12 O s
Vector 150 Occ=0.000000D+00 E= 5.063079D-01
MO Center= 1.9D-01, 1.3D+00, -1.9D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 -12.207306 8 C py 95 11.585229 4 C s
176 11.544332 7 C s 177 -10.651981 7 C px
257 -9.948703 10 C s 419 9.462914 16 C s
258 9.402244 10 C px 42 7.171713 2 C px
338 -6.916611 13 C s 122 6.709683 5 C s
Vector 151 Occ=0.000000D+00 E= 5.145652D-01
MO Center= -2.7D-01, -4.2D-01, -1.8D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 20.879318 4 C s 149 -20.458230 6 C s
392 16.076912 15 C s 122 -15.766133 5 C s
68 15.510927 3 C s 340 15.037572 13 C py
284 -13.904519 11 C s 97 -13.473233 4 C py
419 13.310783 16 C s 394 12.872127 15 C py
Vector 152 Occ=0.000000D+00 E= 5.250555D-01
MO Center= 4.2D-02, -3.3D-01, -1.6D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 27.829307 8 C py 257 22.009299 10 C s
176 -21.351578 7 C s 446 19.576443 17 C s
151 18.548255 6 C py 286 16.244357 11 C py
41 -14.605305 2 C s 258 -13.803895 10 C px
420 13.336335 16 C px 68 12.951315 3 C s
Vector 153 Occ=0.000000D+00 E= 5.359312D-01
MO Center= 1.3D-01, -4.0D-01, -2.3D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 31.501751 8 C py 176 -20.518123 7 C s
257 20.122099 10 C s 419 -19.938046 16 C s
68 16.485709 3 C s 446 16.019486 17 C s
338 15.384895 13 C s 177 13.629452 7 C px
41 -13.053563 2 C s 258 -12.587263 10 C px
Vector 154 Occ=0.000000D+00 E= 5.461143D-01
MO Center= -7.6D-01, 3.3D-01, -1.2D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 25.210269 8 C py 446 18.100189 17 C s
257 15.786139 10 C s 176 -13.644729 7 C s
151 13.328855 6 C py 41 -12.372376 2 C s
393 11.166321 15 C px 420 9.626723 16 C px
178 -9.284288 7 C py 259 -8.682250 10 C py
Vector 155 Occ=0.000000D+00 E= 5.503454D-01
MO Center= -3.6D-01, -7.2D-01, 2.1D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 12.692214 4 C s 205 -10.160646 8 C py
284 -8.463164 11 C s 392 8.178318 15 C s
447 7.353880 17 C px 446 -6.913818 17 C s
176 6.638253 7 C s 419 6.022096 16 C s
257 -5.764457 10 C s 149 -5.546984 6 C s
Vector 156 Occ=0.000000D+00 E= 5.652479D-01
MO Center= -4.4D-01, -3.4D-01, -9.3D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 11.366192 8 C py 95 11.150120 4 C s
177 10.890340 7 C px 258 -9.529629 10 C px
68 8.919096 3 C s 122 -7.201634 5 C s
41 -6.609467 2 C s 257 6.321052 10 C s
421 -5.892499 16 C py 124 -5.499042 5 C py
Vector 157 Occ=0.000000D+00 E= 5.755426D-01
MO Center= 3.6D-02, 1.3D-01, -3.0D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 11.941774 15 C s 205 -10.479529 8 C py
284 -9.120049 11 C s 446 -8.790346 17 C s
151 -8.458821 6 C py 97 -7.887481 4 C py
95 7.708090 4 C s 70 7.274000 3 C py
178 6.564040 7 C py 176 6.448212 7 C s
Vector 158 Occ=0.000000D+00 E= 5.821505D-01
MO Center= -4.2D-01, -7.7D-01, -6.9D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 17.841599 4 C s 43 -13.538306 2 C py
338 12.747812 13 C s 419 -12.749558 16 C s
340 -10.501245 13 C py 393 -10.117482 15 C px
69 -9.264554 3 C px 420 -9.248868 16 C px
151 -8.881567 6 C py 203 -8.863865 8 C s
Vector 159 Occ=0.000000D+00 E= 5.907295D-01
MO Center= 6.2D-01, 3.2D+00, -2.1D-05, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 2.109035 6 C pz 44 1.788851 2 C pz
71 -1.324720 3 C pz 125 -1.255880 5 C pz
179 -1.232948 7 C pz 206 -0.766293 8 C pz
341 -0.768970 13 C pz 314 -0.627379 12 O pz
17 -0.431700 1 O pz 94 0.428380 4 C pz
Vector 160 Occ=0.000000D+00 E= 5.957961D-01
MO Center= 1.1D+00, 7.1D-02, 1.4D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 14.680596 11 C py 284 10.673781 11 C s
176 -8.459558 7 C s 258 8.183024 10 C px
446 7.702666 17 C s 257 7.558590 10 C s
340 -7.375768 13 C py 365 7.303523 14 O s
177 -6.458239 7 C px 392 -6.449027 15 C s
Vector 161 Occ=0.000000D+00 E= 6.120400D-01
MO Center= -3.1D-01, 1.7D-01, -9.6D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 14.634488 4 C s 257 -14.600426 10 C s
151 -14.098872 6 C py 205 -11.540040 8 C py
446 -11.584353 17 C s 176 11.275950 7 C s
420 -10.075197 16 C px 448 9.600596 17 C py
68 -8.236474 3 C s 285 7.606949 11 C px
Vector 162 Occ=0.000000D+00 E= 6.132710D-01
MO Center= 4.4D-01, 1.6D+00, -7.4D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 -10.464230 8 C py 95 10.372076 4 C s
178 9.602861 7 C py 258 9.193314 10 C px
43 -8.792927 2 C py 230 6.666421 9 O s
69 -6.023800 3 C px 177 -5.774779 7 C px
446 -5.498103 17 C s 313 5.464603 12 O py
Vector 163 Occ=0.000000D+00 E= 6.235864D-01
MO Center= 3.4D-02, 2.7D+00, 8.8D-04, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.036961 8 C pz 152 -0.888886 6 C pz
67 0.874116 3 C pz 287 0.832499 11 C pz
260 -0.736347 10 C pz 94 0.639450 4 C pz
125 0.633786 5 C pz 63 -0.571900 3 C pz
40 0.496065 2 C pz 98 -0.440195 4 C pz
Vector 164 Occ=0.000000D+00 E= 6.344025D-01
MO Center= 8.0D-02, 1.9D-01, -3.0D-04, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.884096 10 C pz 449 -1.808595 17 C pz
287 -1.432595 11 C pz 44 -0.965992 2 C pz
422 0.837792 16 C pz 148 -0.784722 6 C pz
314 0.605357 12 O pz 283 -0.587305 11 C pz
341 0.554757 13 C pz 179 0.551191 7 C pz
Vector 165 Occ=0.000000D+00 E= 6.379882D-01
MO Center= 3.3D-01, 9.6D-01, 1.7D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 9.097696 6 C py 340 7.387907 13 C py
393 6.186886 15 C px 69 5.414616 3 C px
43 5.314989 2 C py 448 -4.803883 17 C py
419 4.643493 16 C s 420 4.665738 16 C px
338 -4.580195 13 C s 42 -4.476559 2 C px
Vector 166 Occ=0.000000D+00 E= 6.412018D-01
MO Center= 4.3D-01, 1.2D+00, -4.0D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 19.118099 3 C s 177 13.456293 7 C px
122 -13.156110 5 C s 419 -12.564300 16 C s
257 11.860583 10 C s 258 -11.438819 10 C px
205 9.993781 8 C py 176 -9.882339 7 C s
95 -9.782665 4 C s 338 9.393490 13 C s
Vector 167 Occ=0.000000D+00 E= 6.422543D-01
MO Center= 4.2D-01, -1.2D+00, -4.8D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.230805 8 C pz 422 1.054551 16 C pz
449 -1.031224 17 C pz 71 0.769317 3 C pz
98 -0.602015 4 C pz 260 -0.539171 10 C pz
44 -0.536113 2 C pz 341 -0.530783 13 C pz
121 0.525947 5 C pz 418 -0.452969 16 C pz
Vector 168 Occ=0.000000D+00 E= 6.483008D-01
MO Center= 7.9D-01, -1.6D+00, -2.5D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
393 9.836710 15 C px 340 8.921540 13 C py
151 8.703890 6 C py 258 -7.575395 10 C px
205 7.307521 8 C py 177 7.186134 7 C px
419 7.170701 16 C s 446 7.015950 17 C s
68 5.846349 3 C s 150 -5.697676 6 C px
Vector 169 Occ=0.000000D+00 E= 6.511548D-01
MO Center= -1.0D+00, 2.8D+00, 7.7D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 31.247056 4 C s 69 -19.628392 3 C px
68 -16.371322 3 C s 122 14.420884 5 C s
149 -13.521727 6 C s 96 -12.795757 4 C px
258 12.561825 10 C px 43 -11.892311 2 C py
41 -10.628155 2 C s 203 -9.303442 8 C s
Vector 170 Occ=0.000000D+00 E= 6.516051D-01
MO Center= 5.3D-01, 9.4D-01, -5.9D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.706285 7 C pz 71 1.652770 3 C pz
287 1.622850 11 C pz 44 -1.423120 2 C pz
152 -1.236851 6 C pz 98 -1.221911 4 C pz
260 -1.184585 10 C pz 449 0.913210 17 C pz
422 -0.908068 16 C pz 95 -0.893567 4 C s
Vector 171 Occ=0.000000D+00 E= 6.706121D-01
MO Center= 1.5D-01, -1.7D+00, 2.1D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.828534 7 C pz 206 -1.663334 8 C pz
152 -1.182851 6 C pz 287 0.997740 11 C pz
418 -0.908987 16 C pz 341 -0.807585 13 C pz
71 0.735181 3 C pz 98 -0.692390 4 C pz
67 -0.671774 3 C pz 44 -0.580977 2 C pz
Vector 172 Occ=0.000000D+00 E= 6.741957D-01
MO Center= -1.1D+00, -8.8D-01, -1.5D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -24.032658 16 C s 338 22.209373 13 C s
95 17.005409 4 C s 176 -14.875789 7 C s
420 -14.133328 16 C px 258 -13.707738 10 C px
68 13.181452 3 C s 43 -12.728147 2 C py
392 12.371336 15 C s 393 -11.317680 15 C px
Vector 173 Occ=0.000000D+00 E= 6.836032D-01
MO Center= 5.6D-01, 1.0D+00, 8.4D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 13.277850 13 C s 419 -12.197186 16 C s
284 10.659039 11 C s 176 -9.591929 7 C s
151 8.075781 6 C py 96 -7.947171 4 C px
41 -7.667464 2 C s 340 -7.573279 13 C py
122 6.924532 5 C s 97 6.759459 4 C py
Vector 174 Occ=0.000000D+00 E= 6.904877D-01
MO Center= 1.5D-01, -1.4D+00, -1.1D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 21.481202 4 C s 68 -18.219447 3 C s
122 15.594481 5 C s 257 -15.164198 10 C s
176 13.047149 7 C s 448 12.506438 17 C py
205 -12.433371 8 C py 258 11.525694 10 C px
96 -11.314314 4 C px 420 -10.475140 16 C px
Vector 175 Occ=0.000000D+00 E= 7.006438D-01
MO Center= 6.6D-01, 2.0D+00, 6.2D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 1.772566 4 C pz 125 -1.707390 5 C pz
94 -1.503287 4 C pz 121 1.453069 5 C pz
260 1.323861 10 C pz 71 -0.885535 3 C pz
449 -0.818334 17 C pz 395 -0.711518 15 C pz
422 0.702736 16 C pz 40 0.636769 2 C pz
Vector 176 Occ=0.000000D+00 E= 7.017296D-01
MO Center= -1.9D-01, -6.0D-01, -6.9D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 19.287211 11 C py 151 19.123472 6 C py
176 -13.835372 7 C s 257 13.876127 10 C s
446 12.573359 17 C s 41 -12.043816 2 C s
205 10.175211 8 C py 420 8.980512 16 C px
149 -8.119300 6 C s 394 8.065689 15 C py
Vector 177 Occ=0.000000D+00 E= 7.051820D-01
MO Center= 6.0D-02, -2.8D-01, 6.9D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
420 -7.300827 16 C px 338 7.068256 13 C s
419 -6.871887 16 C s 286 -6.271146 11 C py
392 6.114319 15 C s 549 -5.943263 25 H s
95 5.342325 4 C s 446 -5.279113 17 C s
177 5.065956 7 C px 258 -4.806478 10 C px
Vector 178 Occ=0.000000D+00 E= 7.132004D-01
MO Center= -3.2D-01, 1.1D+00, -3.8D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 6.145382 7 C pz 152 -3.020994 6 C pz
44 -2.786453 2 C pz 206 -2.403075 8 C pz
287 -1.858708 11 C pz 125 1.682228 5 C pz
341 1.477860 13 C pz 98 -1.316981 4 C pz
71 1.217473 3 C pz 40 -1.046151 2 C pz
Vector 179 Occ=0.000000D+00 E= 7.187201D-01
MO Center= -1.1D-01, 2.9D-01, 4.4D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.482562 7 C pz 152 -2.069227 6 C pz
206 -1.629763 8 C pz 260 1.220899 10 C pz
40 -1.178313 2 C pz 67 1.130851 3 C pz
395 1.090660 15 C pz 391 -0.949902 15 C pz
341 -0.919721 13 C pz 94 -0.687323 4 C pz
Vector 180 Occ=0.000000D+00 E= 7.231876D-01
MO Center= 3.4D-01, -1.1D+00, -5.4D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 3.721288 10 C pz 287 -2.730555 11 C pz
395 -2.395396 15 C pz 422 2.199345 16 C pz
449 -2.131617 17 C pz 341 2.001003 13 C pz
44 1.482790 2 C pz 179 -1.224165 7 C pz
391 1.199665 15 C pz 71 -1.074548 3 C pz
Vector 181 Occ=0.000000D+00 E= 7.247373D-01
MO Center= -2.3D-01, 3.5D-01, 6.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -14.862769 11 C py 149 14.565738 6 C s
95 -11.519248 4 C s 257 -11.019707 10 C s
176 10.443793 7 C s 151 -9.637234 6 C py
41 9.256718 2 C s 43 8.657173 2 C py
446 -7.436137 17 C s 392 -7.028054 15 C s
Vector 182 Occ=0.000000D+00 E= 7.295862D-01
MO Center= -1.0D+00, 6.0D-01, -2.3D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 13.957934 7 C s 257 -13.057321 10 C s
149 11.477444 6 C s 95 -10.830742 4 C s
41 10.373893 2 C s 43 10.003183 2 C py
286 -9.694092 11 C py 151 -9.362086 6 C py
69 8.645970 3 C px 338 -8.150516 13 C s
Vector 183 Occ=0.000000D+00 E= 7.411407D-01
MO Center= 3.5D-01, -9.2D-02, -4.8D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 17.493516 11 C py 151 16.574862 6 C py
257 15.527149 10 C s 446 14.307773 17 C s
176 -13.885601 7 C s 205 11.700263 8 C py
394 10.536310 15 C py 420 9.829553 16 C px
95 -8.433290 4 C s 41 -7.895166 2 C s
Vector 184 Occ=0.000000D+00 E= 7.434571D-01
MO Center= -8.5D-02, 6.5D-01, 4.2D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 8.467388 16 C s 338 -7.685720 13 C s
176 7.384818 7 C s 43 7.286802 2 C py
178 -7.214309 7 C py 393 6.960998 15 C px
150 -6.659374 6 C px 340 5.242815 13 C py
286 -4.903480 11 C py 16 -4.848922 1 O py
Vector 185 Occ=0.000000D+00 E= 7.442466D-01
MO Center= -3.3D-01, 3.7D-01, -4.1D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 6.182347 10 C pz 287 -3.847009 11 C pz
449 -2.689457 17 C pz 206 -2.439470 8 C pz
341 1.813350 13 C pz 125 1.709299 5 C pz
179 1.634037 7 C pz 98 -1.532625 4 C pz
152 -1.400249 6 C pz 71 1.163788 3 C pz
Vector 186 Occ=0.000000D+00 E= 7.587007D-01
MO Center= -1.0D-01, 1.2D-01, 6.5D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 12.248118 13 C s 419 -11.142477 16 C s
284 10.407596 11 C s 176 -9.264882 7 C s
340 -8.304028 13 C py 69 -7.828645 3 C px
124 7.632573 5 C py 393 -7.144334 15 C px
286 7.064435 11 C py 41 -6.094200 2 C s
Vector 187 Occ=0.000000D+00 E= 7.616310D-01
MO Center= -2.7D-02, -4.1D-03, -2.7D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 2.147852 11 C pz 152 -1.706090 6 C pz
341 -1.307784 13 C pz 175 1.052124 7 C pz
44 1.027740 2 C pz 148 0.987014 6 C pz
422 -0.870458 16 C pz 40 -0.805163 2 C pz
125 0.793349 5 C pz 395 0.760762 15 C pz
Vector 188 Occ=0.000000D+00 E= 7.680960D-01
MO Center= 1.2D-01, -3.8D-01, -1.0D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 14.548771 4 C s 151 13.119608 6 C py
149 -12.152287 6 C s 41 -12.079741 2 C s
286 11.477180 11 C py 176 -11.073161 7 C s
257 10.957805 10 C s 205 8.614696 8 C py
446 7.534563 17 C s 177 7.160351 7 C px
Vector 189 Occ=0.000000D+00 E= 7.692112D-01
MO Center= -6.3D-02, -9.9D-01, 1.5D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 1.746229 11 C pz 445 1.481240 17 C pz
152 -1.164996 6 C pz 341 -0.940835 13 C pz
418 -0.930752 16 C pz 283 -0.890445 11 C pz
449 -0.854493 17 C pz 422 0.802231 16 C pz
256 -0.755328 10 C pz 148 0.710929 6 C pz
Vector 190 Occ=0.000000D+00 E= 7.755756D-01
MO Center= -2.0D-01, -6.4D-01, 6.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.468030 7 C pz 44 -2.087772 2 C pz
152 -2.023660 6 C pz 202 -1.388754 8 C pz
337 -1.182448 13 C pz 422 1.186984 16 C pz
395 -1.137568 15 C pz 71 1.118086 3 C pz
260 -1.071497 10 C pz 391 0.988465 15 C pz
Vector 191 Occ=0.000000D+00 E= 7.797977D-01
MO Center= 9.6D-02, 9.2D-01, -3.2D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 19.061202 7 C s 151 -16.778295 6 C py
257 -16.314593 10 C s 338 -14.701152 13 C s
419 13.020864 16 C s 41 12.208964 2 C s
286 -11.702570 11 C py 284 -11.551957 11 C s
205 -11.445879 8 C py 70 10.905326 3 C py
Vector 192 Occ=0.000000D+00 E= 7.831976D-01
MO Center= 4.0D-01, -5.9D-01, 5.5D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.587301 7 C pz 152 -2.168744 6 C pz
287 1.836152 11 C pz 206 -1.542158 8 C pz
337 -1.539429 13 C pz 449 1.254167 17 C pz
260 -1.148355 10 C pz 40 -0.910925 2 C pz
391 0.787317 15 C pz 202 0.754496 8 C pz
Vector 193 Occ=0.000000D+00 E= 7.957667D-01
MO Center= -2.5D-01, 1.7D+00, -4.9D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 30.704904 4 C s 149 -18.672425 6 C s
392 18.422982 15 C s 43 -14.790344 2 C py
69 -10.816806 3 C px 178 10.715524 7 C py
203 -10.339486 8 C s 177 9.396669 7 C px
41 -9.077340 2 C s 286 8.926092 11 C py
Vector 194 Occ=0.000000D+00 E= 8.015166D-01
MO Center= 6.3D-01, 1.7D+00, 3.4D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -1.651906 11 C pz 260 1.578127 10 C pz
449 -1.385907 17 C pz 341 1.322299 13 C pz
422 1.136311 16 C pz 395 -1.039414 15 C pz
283 0.786449 11 C pz 445 0.784063 17 C pz
179 -0.779945 7 C pz 67 -0.669101 3 C pz
Vector 195 Occ=0.000000D+00 E= 8.087157D-01
MO Center= 8.7D-02, -1.8D+00, 5.9D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 11.885379 4 C s 257 -11.721487 10 C s
421 11.227285 16 C py 394 -11.117611 15 C py
446 -11.171891 17 C s 205 -10.869806 8 C py
122 10.517554 5 C s 68 -10.238172 3 C s
420 -9.039584 16 C px 96 -8.939492 4 C px
Vector 196 Occ=0.000000D+00 E= 8.186410D-01
MO Center= 8.3D-02, -5.3D-01, 1.8D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 3.402482 10 C pz 449 -2.355993 17 C pz
287 -2.289599 11 C pz 179 -1.885080 7 C pz
152 1.675182 6 C pz 256 -1.450747 10 C pz
422 1.089248 16 C pz 148 -0.869748 6 C pz
341 0.818536 13 C pz 125 -0.757291 5 C pz
Vector 197 Occ=0.000000D+00 E= 8.302544D-01
MO Center= 9.3D-02, 4.3D-01, 5.0D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -5.242579 11 C pz 260 5.174546 10 C pz
152 4.840461 6 C pz 179 -4.569048 7 C pz
44 2.494316 2 C pz 341 2.439323 13 C pz
125 -2.284138 5 C pz 449 -1.925059 17 C pz
175 1.897816 7 C pz 148 -1.581231 6 C pz
Vector 198 Occ=0.000000D+00 E= 8.330534D-01
MO Center= 3.7D-01, 2.0D+00, 3.7D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 38.794953 4 C s 149 -18.269510 6 C s
392 14.388229 15 C s 43 -13.420584 2 C py
203 -13.012321 8 C s 96 -12.428629 4 C px
97 -12.168078 4 C py 448 11.541368 17 C py
41 -10.330935 2 C s 69 -9.814387 3 C px
Vector 199 Occ=0.000000D+00 E= 8.436130D-01
MO Center= -8.8D-01, 2.5D-01, 1.3D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.222512 7 C pz 445 0.953828 17 C pz
179 -0.896947 7 C pz 44 0.769679 2 C pz
283 0.757447 11 C pz 40 -0.741316 2 C pz
422 0.648510 16 C pz 496 0.637614 19 H pz
152 0.630834 6 C pz 202 -0.632329 8 C pz
Vector 200 Occ=0.000000D+00 E= 8.493257D-01
MO Center= 3.1D-01, -1.7D-02, -1.4D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 19.969139 4 C s 149 -8.576841 6 C s
178 -7.922525 7 C py 97 -7.325023 4 C py
176 7.298393 7 C s 419 7.233414 16 C s
257 -7.090471 10 C s 448 6.461610 17 C py
258 6.256882 10 C px 284 -6.282776 11 C s
Vector 201 Occ=0.000000D+00 E= 8.546847D-01
MO Center= 1.0D+00, -1.8D+00, 2.2D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 13.988404 7 C s 419 13.828857 16 C s
338 -13.630216 13 C s 257 -11.819094 10 C s
258 10.361909 10 C px 205 -10.293914 8 C py
95 -9.836224 4 C s 43 9.202422 2 C py
41 9.123608 2 C s 393 8.751089 15 C px
Vector 202 Occ=0.000000D+00 E= 8.653165D-01
MO Center= -2.2D-01, 1.2D+00, -1.2D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 16.690564 4 C s 448 7.078077 17 C py
123 -6.791117 5 C px 69 -6.602711 3 C px
177 -6.634864 7 C px 257 -6.335662 10 C s
91 -6.078015 4 C s 43 -5.827219 2 C py
420 -5.783178 16 C px 149 -5.414708 6 C s
Vector 203 Occ=0.000000D+00 E= 8.669251D-01
MO Center= 3.3D-01, -8.7D-01, 4.8D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.485363 7 C pz 314 1.330810 12 O pz
148 -1.304929 6 C pz 206 -1.243867 8 C pz
283 -1.240106 11 C pz 256 1.031132 10 C pz
260 0.973656 10 C pz 175 0.897625 7 C pz
287 -0.852370 11 C pz 152 -0.750703 6 C pz
Vector 204 Occ=0.000000D+00 E= 8.708457D-01
MO Center= 2.8D-01, 1.4D+00, -1.1D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 6.935742 4 C s 421 -4.476694 16 C py
68 4.242993 3 C s 123 4.213451 5 C px
65 -3.903635 3 C px 286 -3.857350 11 C py
174 -3.674052 7 C py 14 3.615894 1 O s
39 -3.453641 2 C py 70 3.269667 3 C py
Vector 205 Occ=0.000000D+00 E= 8.758607D-01
MO Center= 8.0D-01, -2.1D+00, 7.0D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 14.520817 6 C s 286 -12.977857 11 C py
394 -10.428670 15 C py 95 -10.272152 4 C s
176 10.075933 7 C s 259 -9.641010 10 C py
392 -9.334964 15 C s 122 8.870363 5 C s
257 -8.744467 10 C s 68 -7.762403 3 C s
Vector 206 Occ=0.000000D+00 E= 8.815327D-01
MO Center= 5.0D-02, 2.6D+00, -7.5D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 9.250547 3 C s 68 -9.075804 3 C s
151 8.927696 6 C py 69 -8.363364 3 C px
122 7.682056 5 C s 205 -7.256516 8 C py
95 6.324740 4 C s 286 5.802158 11 C py
70 5.743873 3 C py 92 5.130302 4 C px
Vector 207 Occ=0.000000D+00 E= 8.925770D-01
MO Center= -3.1D-01, 4.4D-02, 3.8D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -0.779749 3 C pz 40 0.746453 2 C pz
148 -0.715632 6 C pz 121 0.662755 5 C pz
337 -0.637149 13 C pz 283 0.633385 11 C pz
418 0.576077 16 C pz 125 -0.553100 5 C pz
152 0.544251 6 C pz 287 -0.433597 11 C pz
Vector 208 Occ=0.000000D+00 E= 8.947823D-01
MO Center= 2.4D-01, -4.8D-01, 2.5D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 6.952396 15 C s 415 -4.872715 16 C s
205 4.467389 8 C py 118 4.424715 5 C s
151 -4.406167 6 C py 259 -4.363851 10 C py
70 -4.330170 3 C py 258 -3.866565 10 C px
178 -3.549089 7 C py 123 3.109047 5 C px
Vector 209 Occ=0.000000D+00 E= 9.050882D-01
MO Center= 1.4D-02, -1.1D+00, 9.3D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -15.294526 16 C s 338 15.034952 13 C s
176 -9.763860 7 C s 393 -8.866539 15 C px
43 -7.240781 2 C py 257 6.131293 10 C s
340 -6.112144 13 C py 41 -6.070566 2 C s
95 5.669917 4 C s 420 -5.633130 16 C px
Vector 210 Occ=0.000000D+00 E= 9.125497D-01
MO Center= -1.8D-02, 4.4D-01, -8.9D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 9.664822 11 C py 284 8.124651 11 C s
68 -6.860883 3 C s 69 -6.717011 3 C px
151 5.954132 6 C py 340 -5.908014 13 C py
176 -5.746780 7 C s 96 -5.668354 4 C px
124 5.560501 5 C py 146 -5.262648 6 C px
Vector 211 Occ=0.000000D+00 E= 9.146746D-01
MO Center= 2.4D-01, 1.3D-01, 8.8D-04, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 1.835907 10 C pz 283 -1.716707 11 C pz
148 -1.223941 6 C pz 337 1.131914 13 C pz
202 -1.113520 8 C pz 175 0.963623 7 C pz
121 0.791400 5 C pz 391 -0.722126 15 C pz
179 0.707936 7 C pz 445 -0.681414 17 C pz
Vector 212 Occ=0.000000D+00 E= 9.185283D-01
MO Center= 7.5D-01, 9.1D-02, 6.0D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 22.418745 4 C s 392 11.203613 15 C s
118 9.975453 5 C s 151 -9.273529 6 C py
149 -8.714039 6 C s 420 -7.731779 16 C px
177 7.666744 7 C px 284 -6.984589 11 C s
203 -6.829606 8 C s 43 -6.415383 2 C py
Vector 213 Occ=0.000000D+00 E= 9.241093D-01
MO Center= 4.8D-01, 1.0D+00, -3.0D-04, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 13.154851 8 C py 259 -7.627509 10 C py
68 7.564175 3 C s 177 7.440256 7 C px
446 6.208779 17 C s 258 -5.763270 10 C px
122 -5.636495 5 C s 173 5.039628 7 C px
178 -5.061702 7 C py 14 4.438716 1 O s
Vector 214 Occ=0.000000D+00 E= 9.316500D-01
MO Center= -6.2D-01, 7.9D-01, -1.3D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.626673 8 C pz 256 -1.595073 10 C pz
283 1.465620 11 C pz 175 -0.970041 7 C pz
94 -0.866328 4 C pz 314 -0.804571 12 O pz
67 0.790772 3 C pz 152 0.689437 6 C pz
148 0.533961 6 C pz 233 -0.526353 9 O pz
Vector 215 Occ=0.000000D+00 E= 9.372982D-01
MO Center= 1.1D-01, -3.4D-01, -1.0D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 8.078585 16 C s 151 7.979627 6 C py
338 -6.916155 13 C s 393 6.635976 15 C px
258 6.537633 10 C px 420 6.524651 16 C px
446 5.710694 17 C s 95 -5.580035 4 C s
199 5.456074 8 C s 177 -4.603957 7 C px
Vector 216 Occ=0.000000D+00 E= 9.436054D-01
MO Center= 5.6D-01, -3.5D-01, -8.9D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 29.160453 4 C s 151 -14.111404 6 C py
393 -12.700726 15 C px 420 -12.512569 16 C px
448 10.815351 17 C py 203 -10.074777 8 C s
43 -9.892329 2 C py 340 -9.634420 13 C py
338 9.515298 13 C s 419 -9.215807 16 C s
Vector 217 Occ=0.000000D+00 E= 9.488439D-01
MO Center= 1.2D-01, 9.0D-01, -8.0D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.035383 2 C py 65 7.429645 3 C px
147 -6.769961 6 C py 43 6.511017 2 C py
118 6.377535 5 C s 174 6.051200 7 C py
95 -5.852828 4 C s 120 -5.752944 5 C py
149 5.190133 6 C s 178 -5.209365 7 C py
Vector 218 Occ=0.000000D+00 E= 9.577583D-01
MO Center= 4.2D-01, -1.3D+00, 1.8D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 0.789933 10 C pz 418 -0.716462 16 C pz
175 0.651496 7 C pz 391 0.595436 15 C pz
148 -0.592231 6 C pz 287 -0.470731 11 C pz
337 -0.447747 13 C pz 395 -0.440153 15 C pz
294 -0.426735 11 C d -1 422 0.425450 16 C pz
Vector 219 Occ=0.000000D+00 E= 9.622602D-01
MO Center= -1.7D-01, -1.0D+00, 3.8D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
418 -0.970986 16 C pz 391 0.931047 15 C pz
152 0.653112 6 C pz 148 -0.602645 6 C pz
202 -0.588176 8 C pz 175 0.582726 7 C pz
445 0.580452 17 C pz 287 -0.536477 11 C pz
67 0.516781 3 C pz 40 -0.512697 2 C pz
Vector 220 Occ=0.000000D+00 E= 9.692275D-01
MO Center= 5.2D-01, -2.7D-01, -8.7D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 9.747652 4 C s 146 7.735907 6 C px
43 -7.675551 2 C py 392 7.634010 15 C s
173 6.694404 7 C px 149 -6.258711 6 C s
178 6.003019 7 C py 199 5.713745 8 C s
336 4.951055 13 C py 64 4.891870 3 C s
Vector 221 Occ=0.000000D+00 E= 9.954147D-01
MO Center= 2.2D-01, -4.0D-01, -2.2D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -9.150242 11 C py 95 8.354195 4 C s
259 -8.383184 10 C py 178 -8.238532 7 C py
176 8.159010 7 C s 257 -7.847835 10 C s
151 -6.609143 6 C py 336 6.163182 13 C py
448 5.719595 17 C py 281 -5.169069 11 C px
Vector 222 Occ=0.000000D+00 E= 9.979733D-01
MO Center= 3.3D-01, 1.0D+00, -9.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 11.071754 12 O s 199 -9.433424 8 C s
177 -7.739765 7 C px 335 6.294908 13 C px
173 -5.996738 7 C px 147 5.810967 6 C py
151 5.838499 6 C py 68 -5.601733 3 C s
282 -5.588666 11 C py 286 5.311751 11 C py
Vector 223 Occ=0.000000D+00 E= 9.995149D-01
MO Center= 6.3D-01, 3.6D-01, -8.8D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 -1.069438 15 C pz 337 1.052826 13 C pz
418 0.950486 16 C pz 283 -0.847404 11 C pz
256 0.765598 10 C pz 445 -0.753126 17 C pz
121 -0.565275 5 C pz 148 0.544633 6 C pz
125 0.420809 5 C pz 161 -0.418417 6 C d 1
Vector 224 Occ=0.000000D+00 E= 1.001254D+00
MO Center= 2.0D-01, -1.8D+00, 5.6D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 9.541763 16 C s 338 -9.253391 13 C s
444 8.972721 17 C py 259 -8.643125 10 C py
416 -8.282107 16 C px 178 -7.584454 7 C py
253 -7.358888 10 C s 393 7.107016 15 C px
176 6.735577 7 C s 335 6.043413 13 C px
Vector 225 Occ=0.000000D+00 E= 1.013550D+00
MO Center= -4.3D-01, -9.6D-01, 1.0D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
444 -8.425291 17 C py 95 8.252804 4 C s
286 7.729206 11 C py 281 -6.919707 11 C px
149 -6.866045 6 C s 334 6.684828 13 C s
473 -6.628743 18 O s 230 6.105293 9 O s
254 -6.068395 10 C px 151 5.993401 6 C py
Vector 226 Occ=0.000000D+00 E= 1.036387D+00
MO Center= -5.0D-03, 1.3D+00, -1.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 10.993048 16 C s 151 10.846162 6 C py
286 9.148872 11 C py 393 8.705914 15 C px
446 8.718741 17 C s 313 8.159159 12 O py
178 -7.741526 7 C py 338 -7.696704 13 C s
420 7.342968 16 C px 281 7.121193 11 C px
Vector 227 Occ=0.000000D+00 E= 1.039325D+00
MO Center= -2.2D-02, 1.2D+00, -2.1D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 8.247559 8 C py 311 -6.995701 12 O s
176 -5.471885 7 C s 200 -5.478956 8 C px
419 -5.427091 16 C s 257 5.384983 10 C s
14 5.189175 1 O s 230 -4.916853 9 O s
68 4.687230 3 C s 338 4.562865 13 C s
Vector 228 Occ=0.000000D+00 E= 1.052356D+00
MO Center= 1.9D-01, -9.7D-01, -1.4D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 8.499475 12 O py 443 -8.537896 17 C px
258 8.313907 10 C px 415 8.312162 16 C s
199 7.652983 8 C s 254 7.682461 10 C px
473 -7.288854 18 O s 255 -7.080660 10 C py
392 -6.767993 15 C s 68 -6.019726 3 C s
Vector 229 Occ=0.000000D+00 E= 1.054276D+00
MO Center= 3.5D-01, -7.1D-01, 1.6D-04, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.176128 7 C pz 337 -0.998397 13 C pz
40 -0.882078 2 C pz 67 0.813920 3 C pz
202 -0.802381 8 C pz 283 0.682856 11 C pz
287 0.574929 11 C pz 148 -0.564882 6 C pz
391 0.538204 15 C pz 121 0.524050 5 C pz
Vector 230 Occ=0.000000D+00 E= 1.066230D+00
MO Center= -4.1D-01, -1.9D-01, 5.8D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 8.500731 4 C s 41 -7.705531 2 C s
14 6.887459 1 O s 311 -5.947140 12 O s
172 -5.903401 7 C s 286 5.863047 11 C py
69 -5.712119 3 C px 205 5.630214 8 C py
338 5.549860 13 C s 38 5.075457 2 C px
Vector 231 Occ=0.000000D+00 E= 1.083767D+00
MO Center= -2.4D-01, 1.1D+00, -3.3D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.396553 7 C pz 40 -1.181013 2 C pz
256 0.942653 10 C pz 202 -0.839964 8 C pz
67 0.816892 3 C pz 445 -0.802029 17 C pz
506 -0.773063 20 H pz 44 -0.530958 2 C pz
418 0.521018 16 C pz 546 -0.513350 24 H pz
Vector 232 Occ=0.000000D+00 E= 1.086955D+00
MO Center= -9.5D-02, -8.2D-01, -1.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.743513 3 C s 205 13.099865 8 C py
285 -10.719848 11 C px 122 -10.333054 5 C s
95 -10.006832 4 C s 96 8.314079 4 C px
420 7.559650 16 C px 257 7.053235 10 C s
69 6.814507 3 C px 150 6.173196 6 C px
Vector 233 Occ=0.000000D+00 E= 1.092112D+00
MO Center= 6.9D-03, 3.8D-01, 1.8D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 8.491546 6 C py 37 7.834323 2 C s
311 7.801398 12 O s 118 -7.346505 5 C s
338 -6.859424 13 C s 419 6.711477 16 C s
176 6.608991 7 C s 200 -6.319073 8 C px
286 -6.024103 11 C py 43 5.876382 2 C py
Vector 234 Occ=0.000000D+00 E= 1.099397D+00
MO Center= -1.8D-01, 2.8D-01, 2.8D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 10.368515 4 C s 151 -5.839802 6 C py
38 5.486309 2 C px 415 5.337846 16 C s
392 4.954368 15 C s 146 4.868444 6 C px
254 4.755636 10 C px 420 -4.763707 16 C px
205 -4.535803 8 C py 280 -4.519788 11 C s
Vector 235 Occ=0.000000D+00 E= 1.112520D+00
MO Center= 6.4D-01, -7.2D-01, 4.9D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 12.414375 3 C s 336 -11.429625 13 C py
281 11.362154 11 C px 176 -9.152021 7 C s
254 9.122101 10 C px 388 -8.900040 15 C s
286 8.664090 11 C py 91 -8.422516 4 C s
415 8.077324 16 C s 443 -8.014784 17 C px
Vector 236 Occ=0.000000D+00 E= 1.120758D+00
MO Center= 9.8D-01, 1.9D+00, -4.2D-04, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.053617 5 C pz 94 -1.638118 4 C pz
148 -1.343763 6 C pz 256 -1.080831 10 C pz
526 -0.999383 22 H pz 67 0.898960 3 C pz
445 0.751446 17 C pz 506 -0.521819 20 H pz
105 0.514099 4 C d -1 98 0.482254 4 C pz
Vector 237 Occ=0.000000D+00 E= 1.129960D+00
MO Center= -2.0D-01, -1.6D-01, 1.0D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.111852 3 C s 122 -10.472621 5 C s
177 9.402669 7 C px 257 8.862349 10 C s
205 8.760005 8 C py 258 -8.470721 10 C px
176 -8.407943 7 C s 282 -6.709595 11 C py
392 6.313537 15 C s 311 6.008405 12 O s
Vector 238 Occ=0.000000D+00 E= 1.131023D+00
MO Center= 2.4D-01, 1.3D+00, -1.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -1.360905 4 C pz 67 1.320687 3 C pz
256 1.258428 10 C pz 152 -1.237504 6 C pz
283 -1.144915 11 C pz 179 1.115647 7 C pz
148 0.851936 6 C pz 175 -0.836535 7 C pz
287 0.635535 11 C pz 132 0.583004 5 C d -1
Vector 239 Occ=0.000000D+00 E= 1.138675D+00
MO Center= -3.2D-01, -6.2D-01, 6.2D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 10.898593 16 C s 258 9.407132 10 C px
338 -9.231052 13 C s 201 -7.211520 8 C py
205 -6.803454 8 C py 68 -6.657271 3 C s
286 6.000563 11 C py 149 -5.810086 6 C s
177 -5.520421 7 C px 280 -5.307565 11 C s
Vector 240 Occ=0.000000D+00 E= 1.146436D+00
MO Center= 4.0D-01, -7.6D-01, -9.5D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 10.803733 8 C py 257 10.714625 10 C s
151 10.424060 6 C py 415 -9.852810 16 C s
446 9.622061 17 C s 258 -8.791393 10 C px
64 -8.620556 3 C s 442 8.622074 17 C s
37 8.562148 2 C s 95 -8.579965 4 C s
Vector 241 Occ=0.000000D+00 E= 1.160306D+00
MO Center= 6.0D-01, -2.0D-01, 4.7D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 2.043953 11 C pz 260 -1.848432 10 C pz
418 -1.462165 16 C pz 391 1.421237 15 C pz
341 -1.015450 13 C pz 94 0.939757 4 C pz
148 0.899800 6 C pz 314 -0.895167 12 O pz
445 0.895638 17 C pz 67 -0.885721 3 C pz
Vector 242 Occ=0.000000D+00 E= 1.177600D+00
MO Center= 3.9D-01, 1.3D+00, 5.9D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 14.037711 5 C s 91 -12.768619 4 C s
64 12.253500 3 C s 281 -9.770082 11 C px
37 -9.321255 2 C s 253 -8.516347 10 C s
334 8.168780 13 C s 172 -8.051728 7 C s
176 7.241471 7 C s 205 -7.084538 8 C py
Vector 243 Occ=0.000000D+00 E= 1.192566D+00
MO Center= 1.8D-01, -3.7D-01, -3.6D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.825365 2 C pz 121 0.681402 5 C pz
256 0.652839 10 C pz 445 -0.638684 17 C pz
546 -0.625963 24 H pz 536 -0.602662 23 H pz
67 -0.577049 3 C pz 449 -0.530452 17 C pz
506 0.508833 20 H pz 80 -0.501890 3 C d 1
Vector 244 Occ=0.000000D+00 E= 1.199338D+00
MO Center= 3.3D-01, -1.3D+00, 1.2D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 12.542105 8 C py 68 9.556178 3 C s
257 9.249389 10 C s 281 -9.233164 11 C px
176 -8.959159 7 C s 419 -9.000454 16 C s
334 8.323663 13 C s 122 -7.357957 5 C s
177 7.360920 7 C px 415 7.349230 16 C s
Vector 245 Occ=0.000000D+00 E= 1.205412D+00
MO Center= -1.4D-02, 2.8D-01, -5.4D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.132581 7 C pz 206 -1.516211 8 C pz
44 -1.380695 2 C pz 148 -1.254617 6 C pz
260 1.215874 10 C pz 175 1.130040 7 C pz
152 -0.861839 6 C pz 314 0.857879 12 O pz
287 -0.830894 11 C pz 13 -0.819580 1 O pz
Vector 246 Occ=0.000000D+00 E= 1.221548D+00
MO Center= -2.6D-01, 1.9D+00, 2.7D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 11.339602 10 C s 172 11.204679 7 C s
64 -8.364044 3 C s 257 7.921710 10 C s
176 -7.495342 7 C s 199 -7.382261 8 C s
286 7.301186 11 C py 205 6.544838 8 C py
149 -6.473649 6 C s 177 6.176382 7 C px
Vector 247 Occ=0.000000D+00 E= 1.230659D+00
MO Center= -6.7D-01, 1.2D+00, -1.1D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 28.197854 2 C s 172 -17.544606 7 C s
174 -12.028586 7 C py 255 9.762373 10 C py
39 -9.053667 2 C py 173 9.030941 7 C px
442 8.311946 17 C s 64 -8.161367 3 C s
444 7.595095 17 C py 176 -7.028178 7 C s
Vector 248 Occ=0.000000D+00 E= 1.232058D+00
MO Center= -3.4D-04, -5.0D-02, 3.2D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.994679 10 C pz 287 -1.544079 11 C pz
283 -1.132541 11 C pz 44 1.094413 2 C pz
256 1.082549 10 C pz 445 -1.051319 17 C pz
314 0.998149 12 O pz 418 0.927494 16 C pz
449 -0.913126 17 C pz 13 0.899473 1 O pz
Vector 249 Occ=0.000000D+00 E= 1.240001D+00
MO Center= -4.5D-01, 9.8D-02, 5.9D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 25.617225 6 C s 280 17.091002 11 C s
253 -15.844745 10 C s 118 -15.179939 5 C s
173 -14.970321 7 C px 172 -14.826555 7 C s
64 -13.378023 3 C s 415 -11.876460 16 C s
442 11.559654 17 C s 95 11.210972 4 C s
Vector 250 Occ=0.000000D+00 E= 1.241508D+00
MO Center= -1.6D+00, 1.6D+00, -3.9D-04, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.640286 2 C pz 179 -2.387086 7 C pz
13 1.834171 1 O pz 17 -1.374465 1 O pz
175 1.176720 7 C pz 71 -1.147442 3 C pz
40 -0.980355 2 C pz 152 0.916183 6 C pz
148 -0.697373 6 C pz 9 -0.658122 1 O pz
Vector 251 Occ=0.000000D+00 E= 1.257457D+00
MO Center= -5.3D-01, -1.1D+00, -2.6D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 -21.417493 7 C s 442 -21.241652 17 C s
145 20.630520 6 C s 91 15.929055 4 C s
64 -13.861792 3 C s 118 -13.030353 5 C s
415 12.855806 16 C s 205 9.651123 8 C py
176 -9.251106 7 C s 257 9.204276 10 C s
Vector 252 Occ=0.000000D+00 E= 1.269507D+00
MO Center= -2.1D+00, -2.4D+00, -1.6D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.135856 17 C pz 260 -2.778578 10 C pz
472 2.108597 18 O pz 476 -1.647932 18 O pz
422 -1.330409 16 C pz 179 1.017142 7 C pz
44 -0.955332 2 C pz 287 0.900657 11 C pz
468 -0.736502 18 O pz 256 0.618034 10 C pz
Vector 253 Occ=0.000000D+00 E= 1.269860D+00
MO Center= -8.8D-01, 5.8D-01, 2.6D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 10.937103 8 C s 205 10.468782 8 C py
257 9.235287 10 C s 64 9.148743 3 C s
176 -9.057513 7 C s 91 -8.562372 4 C s
388 8.075732 15 C s 177 6.976435 7 C px
68 6.897038 3 C s 41 -6.074764 2 C s
Vector 254 Occ=0.000000D+00 E= 1.278673D+00
MO Center= 1.7D-01, -1.2D-03, -2.8D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 22.886012 11 C s 91 -18.849096 4 C s
118 18.740027 5 C s 145 -18.825590 6 C s
388 16.290175 15 C s 254 -16.175714 10 C px
334 -16.006037 13 C s 415 -14.432520 16 C s
64 13.020699 3 C s 119 -10.406351 5 C px
Vector 255 Occ=0.000000D+00 E= 1.289072D+00
MO Center= -2.8D-01, -4.3D-02, 2.7D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 1.463712 9 O pz 206 1.434449 8 C pz
310 -1.384152 12 O pz 233 -1.320021 9 O pz
314 1.149792 12 O pz 152 -0.857270 6 C pz
287 -0.716181 11 C pz 253 0.670320 10 C s
215 -0.540945 8 C d 1 175 -0.461201 7 C pz
Vector 256 Occ=0.000000D+00 E= 1.289586D+00
MO Center= -1.0D+00, -1.7D-02, -2.4D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 21.075474 10 C s 201 13.749131 8 C py
172 -13.549923 7 C s 37 9.296778 2 C s
173 9.206333 7 C px 91 8.947707 4 C s
64 -8.472516 3 C s 254 -8.475374 10 C px
442 -7.651454 17 C s 176 6.077619 7 C s
Vector 257 Occ=0.000000D+00 E= 1.303404D+00
MO Center= -6.3D-03, 5.1D-01, -8.4D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 22.836712 10 C s 91 -13.710397 4 C s
388 -13.616240 15 C s 64 12.642920 3 C s
280 -11.577092 11 C s 442 -11.142017 17 C s
415 9.600937 16 C s 199 -9.354683 8 C s
334 8.966681 13 C s 172 8.081944 7 C s
Vector 258 Occ=0.000000D+00 E= 1.312017D+00
MO Center= 3.4D-01, -1.5D+00, -9.6D-04, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.632321 10 C pz 287 -1.583918 11 C pz
341 1.531168 13 C pz 206 -1.301814 8 C pz
179 1.075641 7 C pz 449 -1.073626 17 C pz
364 1.037862 14 O pz 445 1.017227 17 C pz
229 -0.933980 9 O pz 368 -0.904295 14 O pz
Vector 259 Occ=0.000000D+00 E= 1.313582D+00
MO Center= -4.4D-01, 1.1D+00, 1.6D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 12.742233 11 C s 172 -10.973909 7 C s
39 -9.613717 2 C py 254 -8.828207 10 C px
334 -8.049312 13 C s 91 7.097463 4 C s
442 6.673376 17 C s 201 6.616290 8 C py
253 -6.299359 10 C s 255 6.088203 10 C py
Vector 260 Occ=0.000000D+00 E= 1.328276D+00
MO Center= 4.2D-01, -3.2D-01, -6.0D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 2.085146 8 C pz 179 -1.522191 7 C pz
341 1.518039 13 C pz 229 1.341284 9 O pz
310 1.282709 12 O pz 152 1.241523 6 C pz
233 -1.193410 9 O pz 364 1.109003 14 O pz
368 -1.043871 14 O pz 148 -0.942768 6 C pz
Vector 261 Occ=0.000000D+00 E= 1.336504D+00
MO Center= 3.1D-01, -1.3D+00, -4.0D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 17.293056 16 C s 172 16.473328 7 C s
145 -14.620410 6 C s 118 14.179420 5 C s
91 -12.656889 4 C s 280 -9.787052 11 C s
64 8.929990 3 C s 37 -8.495185 2 C s
443 -7.870192 17 C px 442 -7.455727 17 C s
Vector 262 Occ=0.000000D+00 E= 1.349901D+00
MO Center= 1.2D+00, -7.7D-01, 4.0D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 15.265857 2 C s 64 -14.754454 3 C s
145 12.094771 6 C s 174 -10.260479 7 C py
253 -9.202857 10 C s 172 -8.945934 7 C s
38 8.689485 2 C px 335 8.152456 13 C px
91 7.890962 4 C s 280 7.397423 11 C s
Vector 263 Occ=0.000000D+00 E= 1.355401D+00
MO Center= 4.1D-01, 2.0D+00, -5.3D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.147219 7 C pz 132 -0.950629 5 C d -1
152 -0.914272 6 C pz 51 -0.862897 2 C d -1
78 -0.737343 3 C d -1 134 -0.701139 5 C d 1
107 -0.672085 4 C d 1 67 0.629537 3 C pz
53 0.565592 2 C d 1 188 -0.513963 7 C d 1
Vector 264 Occ=0.000000D+00 E= 1.366432D+00
MO Center= 3.0D-01, -9.5D-01, 2.2D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -20.799873 15 C s 415 19.180278 16 C s
334 19.000958 13 C s 255 -15.758562 10 C py
199 14.143858 8 C s 442 -13.774607 17 C s
282 10.663479 11 C py 389 8.592152 15 C px
443 -8.420609 17 C px 416 8.363451 16 C px
Vector 265 Occ=0.000000D+00 E= 1.366683D+00
MO Center= 2.7D-01, -6.8D-01, -2.9D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 1.051257 10 C pz 388 -0.987934 15 C s
415 0.919563 16 C s 334 0.908761 13 C s
456 -0.815365 17 C d -1 255 -0.759754 10 C py
348 -0.718297 13 C d -1 199 0.696332 8 C s
202 -0.688451 8 C pz 152 -0.662835 6 C pz
Vector 266 Occ=0.000000D+00 E= 1.373905D+00
MO Center= 2.0D+00, -1.2D+00, 1.8D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 3.088597 11 C pz 341 -3.066576 13 C pz
260 -2.014915 10 C pz 364 -1.600798 14 O pz
368 1.433939 14 O pz 395 1.422803 15 C pz
310 1.060406 12 O pz 314 -0.964551 12 O pz
449 0.892223 17 C pz 337 0.840341 13 C pz
Vector 267 Occ=0.000000D+00 E= 1.376808D+00
MO Center= 1.2D-01, 3.9D-01, -2.6D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 22.432845 10 C s 442 -16.898674 17 C s
37 13.870468 2 C s 255 -13.907686 10 C py
174 -12.568191 7 C py 64 -9.282304 3 C s
444 -9.105106 17 C py 282 8.961580 11 C py
147 8.817227 6 C py 388 -8.811801 15 C s
Vector 268 Occ=0.000000D+00 E= 1.383243D+00
MO Center= 4.5D-01, 8.3D-01, 1.2D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 19.948808 5 C s 174 18.834275 7 C py
199 18.521259 8 C s 37 -16.328600 2 C s
145 -14.031445 6 C s 147 -13.445941 6 C py
253 -11.661110 10 C s 64 10.961622 3 C s
91 -10.308176 4 C s 38 -9.024083 2 C px
Vector 269 Occ=0.000000D+00 E= 1.390993D+00
MO Center= 3.8D-01, 4.1D-01, -8.6D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 12.276721 17 C s 172 11.766351 7 C s
146 8.113669 6 C px 91 7.655101 4 C s
280 -6.831825 11 C s 255 6.645110 10 C py
37 -6.049198 2 C s 444 5.575898 17 C py
254 5.534227 10 C px 118 -5.296196 5 C s
Vector 270 Occ=0.000000D+00 E= 1.403475D+00
MO Center= -8.4D-02, 9.7D-01, -3.0D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.765522 7 C pz 287 1.501883 11 C pz
260 -1.456904 10 C pz 175 -1.282966 7 C pz
152 -1.263150 6 C pz 44 -1.014359 2 C pz
449 1.007623 17 C pz 80 0.895574 3 C d 1
51 -0.838661 2 C d -1 341 -0.738067 13 C pz
Vector 271 Occ=0.000000D+00 E= 1.408228D+00
MO Center= -4.1D-04, 1.2D+00, 1.2D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 13.425191 8 C s 255 -13.408011 10 C py
172 -12.019428 7 C s 64 10.368759 3 C s
145 -10.047212 6 C s 442 -9.806089 17 C s
120 -8.878016 5 C py 39 -7.749148 2 C py
200 6.571054 8 C px 37 6.169680 2 C s
Vector 272 Occ=0.000000D+00 E= 1.410865D+00
MO Center= -6.2D-02, 5.1D-01, 1.0D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 9.594811 8 C s 253 -7.118569 10 C s
172 -6.246619 7 C s 200 5.556539 8 C px
120 4.831799 5 C py 415 4.795891 16 C s
39 -4.553889 2 C py 255 -4.561536 10 C py
65 -4.211766 3 C px 145 3.680200 6 C s
Vector 273 Occ=0.000000D+00 E= 1.411439D+00
MO Center= 4.6D-01, -3.4D-01, 2.7D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 1.062267 15 C d 1 431 0.894314 16 C d 1
107 -0.863334 4 C d 1 186 -0.797149 7 C d -1
337 0.735743 13 C pz 267 -0.639484 10 C d -1
80 -0.593694 3 C d 1 40 0.589992 2 C pz
152 0.551027 6 C pz 445 -0.520080 17 C pz
Vector 274 Occ=0.000000D+00 E= 1.418436D+00
MO Center= 3.2D-01, -1.9D+00, 5.4D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 10.655399 10 C s 205 10.104194 8 C py
176 -9.826816 7 C s 37 9.487296 2 C s
389 -9.501123 15 C px 118 -9.388044 5 C s
442 -9.343191 17 C s 416 -8.812742 16 C px
145 8.030435 6 C s 446 7.781304 17 C s
Vector 275 Occ=0.000000D+00 E= 1.425631D+00
MO Center= 5.0D-01, 1.6D+00, 1.3D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 9.563102 5 C s 199 -8.883315 8 C s
39 -7.929793 2 C py 65 -7.007260 3 C px
254 -6.689944 10 C px 68 6.543708 3 C s
280 5.727374 11 C s 442 -5.497402 17 C s
92 -5.219778 4 C px 392 5.244966 15 C s
Vector 276 Occ=0.000000D+00 E= 1.427258D+00
MO Center= -4.1D-01, 6.8D-01, -9.1D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 17.296211 4 C s 149 -9.662771 6 C s
174 9.085671 7 C py 199 9.062520 8 C s
415 7.166759 16 C s 200 7.090501 8 C px
39 6.159235 2 C py 68 -6.137125 3 C s
419 5.964158 16 C s 443 -5.543965 17 C px
Vector 277 Occ=0.000000D+00 E= 1.443101D+00
MO Center= 8.4D-01, 1.6D-01, 2.6D-05, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.927539 5 C s 68 -8.718317 3 C s
149 8.656583 6 C s 392 -8.509136 15 C s
118 -8.337488 5 C s 91 7.725337 4 C s
340 -7.200510 13 C py 97 6.023643 4 C py
415 5.754581 16 C s 284 5.696181 11 C s
Vector 278 Occ=0.000000D+00 E= 1.457737D+00
MO Center= 3.5D-01, 2.4D-01, -7.1D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 1.061921 10 C pz 78 0.894331 3 C d -1
105 -0.736374 4 C d -1 296 -0.732111 11 C d 1
431 -0.731961 16 C d 1 310 -0.716857 12 O pz
260 -0.708931 10 C pz 456 -0.661847 17 C d -1
283 -0.558962 11 C pz 402 0.554368 15 C d -1
Vector 279 Occ=0.000000D+00 E= 1.459724D+00
MO Center= 5.5D-01, -1.4D+00, 5.1D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 17.136697 13 C s 280 -11.898182 11 C s
37 -11.626292 2 C s 173 -9.863327 7 C px
335 -8.563179 13 C px 390 -8.015765 15 C py
254 7.852973 10 C px 415 7.643330 16 C s
174 7.462845 7 C py 442 -7.191819 17 C s
Vector 280 Occ=0.000000D+00 E= 1.463206D+00
MO Center= 1.7D-02, -9.4D-02, 2.1D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 1.227087 11 C pz 260 -0.914807 10 C pz
283 -0.827488 11 C pz 188 0.819857 7 C d 1
152 -0.734472 6 C pz 148 0.722784 6 C pz
213 -0.705523 8 C d -1 269 -0.694579 10 C d 1
105 0.661758 4 C d -1 341 -0.665057 13 C pz
Vector 281 Occ=0.000000D+00 E= 1.471323D+00
MO Center= -7.5D-03, 8.6D-01, -2.7D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -9.815460 16 C s 95 9.695901 4 C s
338 8.931555 13 C s 37 -7.156314 2 C s
393 -6.818652 15 C px 420 -6.789396 16 C px
43 -6.476817 2 C py 145 6.341692 6 C s
174 6.273249 7 C py 199 5.961256 8 C s
Vector 282 Occ=0.000000D+00 E= 1.479161D+00
MO Center= 6.6D-02, -3.7D-01, 4.8D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 20.134383 8 C s 172 -12.132933 7 C s
255 -8.728997 10 C py 334 8.702811 13 C s
280 -8.010004 11 C s 145 -7.335335 6 C s
118 7.270927 5 C s 173 7.271860 7 C px
442 -6.954272 17 C s 122 -6.606785 5 C s
Vector 283 Occ=0.000000D+00 E= 1.489528D+00
MO Center= 2.8D-01, 1.0D+00, 1.5D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 14.710770 6 C py 257 11.611298 10 C s
199 -11.424880 8 C s 286 9.988600 11 C py
176 -9.762866 7 C s 446 9.794960 17 C s
37 8.538493 2 C s 205 8.260124 8 C py
174 -8.210556 7 C py 41 -7.580279 2 C s
Vector 284 Occ=0.000000D+00 E= 1.502769D+00
MO Center= -2.4D-01, -2.3D-01, -2.9D-04, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -1.138473 10 C d -1 202 1.085427 8 C pz
215 -0.987624 8 C d 1 186 0.978479 7 C d -1
206 -0.584994 8 C pz 404 0.579848 15 C d 1
107 0.531913 4 C d 1 431 0.515473 16 C d 1
40 -0.497886 2 C pz 134 -0.494704 5 C d 1
Vector 285 Occ=0.000000D+00 E= 1.508152D+00
MO Center= 7.5D-02, 2.3D+00, 1.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 11.359274 2 C s 118 -10.135698 5 C s
66 8.831889 3 C py 91 8.343650 4 C s
172 8.349795 7 C s 93 -7.716204 4 C py
145 -7.261629 6 C s 95 6.850785 4 C s
64 -6.788861 3 C s 146 6.464226 6 C px
Vector 286 Occ=0.000000D+00 E= 1.510820D+00
MO Center= 2.6D-01, -3.6D-01, -2.4D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
444 14.570936 17 C py 254 12.866001 10 C px
255 10.297156 10 C py 95 -9.879558 4 C s
416 -9.112390 16 C px 281 8.495281 11 C px
118 -8.201523 5 C s 442 8.151330 17 C s
280 -7.944235 11 C s 91 7.232941 4 C s
Vector 287 Occ=0.000000D+00 E= 1.534253D+00
MO Center= 7.7D-01, -1.3D+00, -3.9D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 9.357629 11 C s 336 -6.410107 13 C py
254 -6.341483 10 C px 95 -5.743505 4 C s
388 -5.614502 15 C s 91 5.490938 4 C s
37 5.443098 2 C s 64 -4.891835 3 C s
118 -4.634268 5 C s 43 4.198827 2 C py
Vector 288 Occ=0.000000D+00 E= 1.541602D+00
MO Center= 4.2D-01, -1.5D+00, 1.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 12.368749 17 C s 338 -11.037030 13 C s
419 10.934751 16 C s 176 10.282202 7 C s
255 8.429477 10 C py 146 8.141948 6 C px
393 7.579886 15 C px 340 7.093982 13 C py
286 -7.012205 11 C py 257 -6.954513 10 C s
Vector 289 Occ=0.000000D+00 E= 1.550073D+00
MO Center= 8.5D-02, -8.7D-01, -2.7D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 15.491400 17 C s 334 -13.810730 13 C s
254 12.713477 10 C px 281 12.045658 11 C px
173 -10.778927 7 C px 146 -9.312894 6 C px
280 -8.037765 11 C s 417 -7.944646 16 C py
415 -7.730054 16 C s 39 7.676640 2 C py
Vector 290 Occ=0.000000D+00 E= 1.564565D+00
MO Center= -1.1D+00, 1.7D+00, -8.0D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 7.917985 7 C px 254 -7.714280 10 C px
69 7.639831 3 C px 37 7.128615 2 C s
146 7.027185 6 C px 201 6.902478 8 C py
340 6.588182 13 C py 64 -6.219248 3 C s
199 -6.034506 8 C s 68 6.002722 3 C s
Vector 291 Occ=0.000000D+00 E= 1.571016D+00
MO Center= -7.9D-01, -6.0D-01, -1.8D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.061286 8 C s 95 6.387703 4 C s
174 5.699586 7 C py 388 5.177251 15 C s
151 -5.049874 6 C py 145 -4.918906 6 C s
173 4.914718 7 C px 253 -4.770070 10 C s
420 -4.793391 16 C px 336 4.439783 13 C py
Vector 292 Occ=0.000000D+00 E= 1.597075D+00
MO Center= 6.9D-03, 7.5D-01, -4.8D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 5.091866 11 C s 442 -4.163580 17 C s
420 -3.963627 16 C px 151 -3.934015 6 C py
286 -3.757946 11 C py 173 3.684727 7 C px
254 -3.505169 10 C px 446 -3.352624 17 C s
549 -3.221572 25 H s 419 -3.181582 16 C s
Vector 293 Occ=0.000000D+00 E= 1.597102D+00
MO Center= -8.9D-01, -1.3D+00, 6.2D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 8.993970 11 C s 442 -7.433769 17 C s
420 -7.024719 16 C px 151 -6.913735 6 C py
173 6.590387 7 C px 286 -6.538934 11 C py
254 -6.264272 10 C px 446 -5.904719 17 C s
549 -5.659079 25 H s 419 -5.596769 16 C s
Vector 294 Occ=0.000000D+00 E= 1.598299D+00
MO Center= 8.6D-01, 2.8D+00, -5.0D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 19.355065 4 C s 149 -11.261395 6 C s
43 -10.394902 2 C py 69 -9.347831 3 C px
392 7.678594 15 C s 96 -7.352485 4 C px
199 7.123432 8 C s 41 -7.048258 2 C s
203 -6.885155 8 C s 286 6.460426 11 C py
Vector 295 Occ=0.000000D+00 E= 1.613292D+00
MO Center= 4.8D-01, -2.4D+00, 2.0D-04, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 -1.315275 16 C d -1 402 1.289168 15 C d -1
337 -1.273697 13 C pz 422 1.252124 16 C pz
445 1.254094 17 C pz 283 1.216574 11 C pz
395 -1.184070 15 C pz 449 -1.182711 17 C pz
341 1.172505 13 C pz 418 -1.132307 16 C pz
Vector 296 Occ=0.000000D+00 E= 1.619798D+00
MO Center= 3.4D-01, -4.0D-01, -1.4D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -18.553896 11 C px 173 18.383288 7 C px
146 18.074319 6 C px 254 -17.509743 10 C px
255 -16.501221 10 C py 444 -16.528105 17 C py
174 -15.859732 7 C py 39 -15.381401 2 C py
37 14.819741 2 C s 147 13.054932 6 C py
Vector 297 Occ=0.000000D+00 E= 1.627009D+00
MO Center= -1.3D+00, 2.1D-01, 2.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 10.512619 8 C s 172 -9.343448 7 C s
253 -9.150682 10 C s 254 7.203437 10 C px
444 7.168710 17 C py 95 -6.513436 4 C s
416 -5.808489 16 C px 336 -5.644555 13 C py
39 -5.205766 2 C py 338 -4.854612 13 C s
Vector 298 Occ=0.000000D+00 E= 1.656761D+00
MO Center= 5.4D-01, -1.6D-01, 1.1D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 1.119368 11 C d 1 269 1.085464 10 C d 1
105 -0.958856 4 C d -1 134 -0.923191 5 C d 1
431 -0.854519 16 C d 1 161 0.835310 6 C d 1
456 -0.821932 17 C d -1 175 -0.775544 7 C pz
44 -0.770530 2 C pz 98 -0.770867 4 C pz
Vector 299 Occ=0.000000D+00 E= 1.689194D+00
MO Center= -8.1D-01, -1.1D+00, 6.3D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 8.832790 6 C s 280 -7.728448 11 C s
442 7.490040 17 C s 254 6.912057 10 C px
173 -6.383855 7 C px 259 5.766681 10 C py
549 -5.138548 25 H s 444 4.829469 17 C py
178 4.685482 7 C py 419 -4.483524 16 C s
Vector 300 Occ=0.000000D+00 E= 1.697838D+00
MO Center= 1.6D-02, 1.1D+00, -7.4D-04, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -1.311562 6 C d 1 132 1.240785 5 C d -1
188 -1.224257 7 C d 1 107 0.979145 4 C d 1
51 -0.961016 2 C d -1 80 0.905670 3 C d 1
287 -0.639834 11 C pz 294 0.639241 11 C d -1
159 0.625613 6 C d -1 186 -0.615935 7 C d -1
Vector 301 Occ=0.000000D+00 E= 1.699245D+00
MO Center= -4.2D-03, 9.3D-01, 4.6D-04, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.640134 8 C s 280 -6.716284 11 C s
37 -6.596749 2 C s 282 6.019824 11 C py
336 5.697615 13 C py 174 4.775287 7 C py
178 4.711093 7 C py 257 4.529248 10 C s
255 -4.439937 10 C py 176 -4.229229 7 C s
Vector 302 Occ=0.000000D+00 E= 1.717379D+00
MO Center= 9.1D-02, -3.8D-01, -1.9D-04, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
444 9.641372 17 C py 255 8.651684 10 C py
254 6.877577 10 C px 281 6.754119 11 C px
442 6.390669 17 C s 416 -5.990778 16 C px
39 5.827982 2 C py 37 -5.599926 2 C s
173 -5.517884 7 C px 174 5.398322 7 C py
Vector 303 Occ=0.000000D+00 E= 1.738860D+00
MO Center= 4.9D-01, -1.9D+00, 6.8D-05, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 4.798392 10 C s 334 -3.963225 13 C s
421 -3.466105 16 C py 147 -3.438652 6 C py
280 -3.314868 11 C s 393 -3.177084 15 C px
120 -3.138177 5 C py 37 3.057894 2 C s
529 3.037568 23 H s 394 2.793128 15 C py
Vector 304 Occ=0.000000D+00 E= 1.751646D+00
MO Center= 2.4D-01, 1.2D+00, 2.8D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 7.322483 4 C s 145 6.748976 6 C s
172 -5.851983 7 C s 281 -4.195607 11 C px
280 -4.050424 11 C s 201 4.005589 8 C py
43 -3.694906 2 C py 10 3.595511 1 O s
174 3.368947 7 C py 91 3.291925 4 C s
Vector 305 Occ=0.000000D+00 E= 1.767774D+00
MO Center= 5.9D-01, 6.7D-01, -1.1D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 8.929877 11 C s 145 -6.172088 6 C s
257 4.307404 10 C s 39 -4.230582 2 C py
177 4.226595 7 C px 68 3.810269 3 C s
258 -3.828572 10 C px 64 3.767646 3 C s
176 -3.573195 7 C s 172 -3.471864 7 C s
Vector 306 Occ=0.000000D+00 E= 1.784444D+00
MO Center= 9.2D-01, 1.4D-01, -6.2D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 7.323699 10 C s 176 -6.380053 7 C s
257 5.643815 10 C s 174 -5.072355 7 C py
338 4.977352 13 C s 286 4.855486 11 C py
419 -4.555102 16 C s 388 -4.476345 15 C s
205 4.394405 8 C py 91 4.309018 4 C s
Vector 307 Occ=0.000000D+00 E= 1.800250D+00
MO Center= 1.8D-01, 2.3D-01, -5.3D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 6.498338 8 C s 286 6.497445 11 C py
419 6.106541 16 C s 151 5.913490 6 C py
173 5.865429 7 C px 201 5.660003 8 C py
280 -5.535888 11 C s 338 -4.952008 13 C s
172 -4.733211 7 C s 149 -4.401350 6 C s
Vector 308 Occ=0.000000D+00 E= 1.827644D+00
MO Center= -1.9D-01, -3.9D-01, 1.2D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 16.162746 8 C s 118 11.336294 5 C s
145 -8.971284 6 C s 254 8.625049 10 C px
253 -7.569975 10 C s 91 -7.510299 4 C s
280 -5.766293 11 C s 442 5.577378 17 C s
334 5.472516 13 C s 469 -5.129837 18 O s
Vector 309 Occ=0.000000D+00 E= 1.835657D+00
MO Center= -3.7D-01, 2.2D+00, -1.4D-05, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 21.285837 4 C s 91 -15.461734 4 C s
64 13.381656 3 C s 37 -12.374442 2 C s
118 11.351374 5 C s 43 -11.129958 2 C py
205 -9.709292 8 C py 149 -9.273075 6 C s
173 -9.246264 7 C px 392 8.996330 15 C s
Vector 310 Occ=0.000000D+00 E= 1.855542D+00
MO Center= 1.6D+00, -2.2D+00, -1.6D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 16.425531 13 C s 415 14.313154 16 C s
388 -13.871177 15 C s 442 -13.197897 17 C s
280 -12.643279 11 C s 255 -7.373563 10 C py
282 6.800300 11 C py 335 -6.139893 13 C px
118 -5.782722 5 C s 253 5.748019 10 C s
Vector 311 Occ=0.000000D+00 E= 1.872613D+00
MO Center= 1.0D+00, -1.5D+00, -2.6D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -9.991058 15 C s 91 9.575647 4 C s
415 9.316716 16 C s 118 -8.864670 5 C s
145 8.206467 6 C s 64 -7.273923 3 C s
178 6.378810 7 C py 286 6.264820 11 C py
334 6.195969 13 C s 176 -6.151931 7 C s
Vector 312 Occ=0.000000D+00 E= 1.880963D+00
MO Center= 9.6D-02, 5.9D-01, -8.2D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 25.076486 4 C s 91 -21.096971 4 C s
118 20.122288 5 C s 64 16.780781 3 C s
145 -12.003601 6 C s 149 -10.172423 6 C s
392 8.835510 15 C s 41 -8.007031 2 C s
448 8.007074 17 C py 203 -7.585668 8 C s
Vector 313 Occ=0.000000D+00 E= 1.887754D+00
MO Center= -1.6D+00, 4.6D-02, 1.5D-05, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.512176 7 C pz 260 -1.228757 10 C pz
44 -1.005395 2 C pz 213 0.999367 8 C d -1
240 -0.889836 9 O d -1 449 0.857549 17 C pz
152 -0.679739 6 C pz 269 0.492748 10 C d 1
287 0.484769 11 C pz 175 -0.478886 7 C pz
Vector 314 Occ=0.000000D+00 E= 1.895522D+00
MO Center= -2.4D-01, 3.2D-01, 1.1D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 11.943215 8 C s 253 -9.818368 10 C s
64 7.937697 3 C s 255 -6.131048 10 C py
95 5.828166 4 C s 172 -5.728880 7 C s
281 -4.886709 11 C px 282 4.584582 11 C py
389 3.982292 15 C px 420 -3.989154 16 C px
Vector 315 Occ=0.000000D+00 E= 1.915404D+00
MO Center= 3.9D-01, 1.5D-01, -1.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 9.186548 4 C s 145 -8.073906 6 C s
91 -7.964498 4 C s 118 7.199722 5 C s
254 -6.225300 10 C px 442 -5.997771 17 C s
173 5.892728 7 C px 281 -5.490577 11 C px
151 -5.407564 6 C py 201 5.199307 8 C py
Vector 316 Occ=0.000000D+00 E= 1.936978D+00
MO Center= -6.4D-01, -2.1D-01, 1.8D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 13.296549 17 C s 37 13.158181 2 C s
334 -11.123548 13 C s 255 9.363861 10 C py
388 9.261410 15 C s 64 -8.757137 3 C s
280 8.651697 11 C s 253 -8.491997 10 C s
172 -8.282984 7 C s 415 -8.055808 16 C s
Vector 317 Occ=0.000000D+00 E= 1.941249D+00
MO Center= 6.2D-01, -2.1D+00, -1.7D-04, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.903812 13 C d -1 375 -0.730817 14 O d -1
483 -0.708337 18 O d -1 260 0.589537 10 C pz
556 -0.510690 25 H pz 296 0.498743 11 C d 1
283 -0.456838 11 C pz 449 -0.453740 17 C pz
404 -0.416969 15 C d 1 152 -0.399264 6 C pz
Vector 318 Occ=0.000000D+00 E= 1.944943D+00
MO Center= -3.0D-01, -8.3D-01, 2.9D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 8.341956 16 C s 199 -7.365962 8 C s
145 -7.314838 6 C s 442 -7.290089 17 C s
118 5.947181 5 C s 254 -5.700103 10 C px
253 5.545507 10 C s 64 -5.452590 3 C s
388 -5.355842 15 C s 37 4.352913 2 C s
Vector 319 Occ=0.000000D+00 E= 1.965143D+00
MO Center= -1.2D+00, 1.3D+00, -4.8D-04, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.888430 1 O d -1 51 -0.760395 2 C d -1
310 -0.659958 12 O pz 496 -0.601539 19 H pz
323 -0.522302 12 O d 1 260 0.499037 10 C pz
287 -0.500972 11 C pz 80 0.458883 3 C d 1
78 -0.433351 3 C d -1 294 0.419320 11 C d -1
Vector 320 Occ=0.000000D+00 E= 1.999629D+00
MO Center= 1.3D-01, 4.4D-01, 5.0D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 12.949223 3 C s 37 -11.520488 2 C s
415 9.324061 16 C s 199 8.632061 8 C s
442 -8.374634 17 C s 174 7.286083 7 C py
38 -6.072736 2 C px 145 5.536281 6 C s
443 -5.280406 17 C px 91 -4.896568 4 C s
Vector 321 Occ=0.000000D+00 E= 2.029864D+00
MO Center= 1.2D-01, -7.0D-01, -1.7D-06, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 19.424865 16 C s 388 -16.890167 15 C s
442 -8.427802 17 C s 280 -6.398781 11 C s
334 6.342399 13 C s 335 -5.872155 13 C px
389 5.107238 15 C px 443 -4.848249 17 C px
174 -4.772767 7 C py 417 4.338961 16 C py
Vector 322 Occ=0.000000D+00 E= 2.031456D+00
MO Center= 6.3D-01, 2.4D+00, 7.4D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 -17.852517 7 C s 145 16.730534 6 C s
37 13.343517 2 C s 64 -11.703255 3 C s
253 -7.061862 10 C s 38 5.690690 2 C px
92 -5.700017 4 C px 118 -5.637394 5 C s
280 5.551743 11 C s 199 5.120182 8 C s
Vector 323 Occ=0.000000D+00 E= 2.048750D+00
MO Center= 2.6D-01, -9.4D-01, 3.2D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 -15.538996 17 C s 253 15.111016 10 C s
415 6.915981 16 C s 37 6.530744 2 C s
443 -6.403623 17 C px 64 -6.303396 3 C s
255 -6.020318 10 C py 259 -5.586967 10 C py
280 -4.845559 11 C s 281 4.765258 11 C px
Vector 324 Occ=0.000000D+00 E= 2.055990D+00
MO Center= -2.1D-01, 1.2D-01, 3.2D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -0.959581 6 C d -1 51 0.910428 2 C d -1
456 0.714890 17 C d -1 186 0.664020 7 C d -1
310 -0.633454 12 O pz 348 -0.622210 13 C d -1
80 -0.616887 3 C d 1 431 0.595169 16 C d 1
24 -0.573580 1 O d -1 132 -0.562011 5 C d -1
Vector 325 Occ=0.000000D+00 E= 2.064371D+00
MO Center= -2.1D-01, 2.7D-01, 3.5D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 15.243710 6 C s 415 13.783760 16 C s
37 12.563226 2 C s 172 -11.843974 7 C s
388 -10.511742 15 C s 173 -10.217612 7 C px
118 -9.760292 5 C s 442 -8.524313 17 C s
253 8.098852 10 C s 64 -7.891937 3 C s
Vector 326 Occ=0.000000D+00 E= 2.069198D+00
MO Center= -6.3D-01, 3.2D-01, -4.1D-05, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.017262 7 C pz 152 -0.833535 6 C pz
53 -0.775614 2 C d 1 26 -0.663711 1 O d 1
242 -0.578933 9 O d 1 13 0.564615 1 O pz
260 0.562332 10 C pz 202 -0.550103 8 C pz
294 -0.541300 11 C d -1 125 0.485899 5 C pz
Vector 327 Occ=0.000000D+00 E= 2.092245D+00
MO Center= 6.5D-01, 7.5D-02, -5.8D-05, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 23.482096 6 C s 172 -19.680035 7 C s
37 16.056119 2 C s 173 -15.201105 7 C px
64 -13.163618 3 C s 118 -12.791707 5 C s
199 -12.500532 8 C s 146 -12.273194 6 C px
174 -12.256125 7 C py 91 11.058663 4 C s
Vector 328 Occ=0.000000D+00 E= 2.111433D+00
MO Center= 2.4D-01, -1.2D+00, -2.0D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 16.086642 8 C s 174 10.600844 7 C py
37 -9.538899 2 C s 118 9.181423 5 C s
200 8.703319 8 C px 254 8.402794 10 C px
255 -8.086592 10 C py 91 -7.882923 4 C s
147 -6.525152 6 C py 64 6.073893 3 C s
Vector 329 Occ=0.000000D+00 E= 2.111894D+00
MO Center= -5.9D-01, -5.4D-03, 1.7D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.964753 2 C d 1 26 0.709998 1 O d 1
348 -0.657889 13 C d -1 456 0.583794 17 C d -1
458 0.581064 17 C d 1 429 0.557129 16 C d -1
13 -0.553268 1 O pz 188 -0.552127 7 C d 1
78 -0.548441 3 C d -1 294 -0.492646 11 C d -1
Vector 330 Occ=0.000000D+00 E= 2.118707D+00
MO Center= 8.4D-01, 2.4D+00, 2.6D-04, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 -13.735425 7 C s 91 12.696922 4 C s
145 12.757786 6 C s 118 -10.250384 5 C s
95 10.127488 4 C s 64 -9.638574 3 C s
37 7.704811 2 C s 119 6.023285 5 C px
254 5.864389 10 C px 199 5.482605 8 C s
Vector 331 Occ=0.000000D+00 E= 2.122810D+00
MO Center= -1.3D+00, -1.1D+00, 1.2D-04, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
458 1.117854 17 C d 1 485 0.930041 18 O d 1
287 0.852632 11 C pz 472 -0.782095 18 O pz
260 -0.776592 10 C pz 53 -0.647621 2 C d 1
26 -0.512889 1 O d 1 341 -0.506629 13 C pz
13 0.503097 1 O pz 429 0.476485 16 C d -1
Vector 332 Occ=0.000000D+00 E= 2.161218D+00
MO Center= -9.5D-01, -5.1D-01, 3.2D-04, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 -17.581211 8 C s 172 16.454581 7 C s
200 -16.492563 8 C px 255 15.451147 10 C py
174 -11.929660 7 C py 253 10.989420 10 C s
145 -9.956716 6 C s 442 9.537631 17 C s
173 7.766870 7 C px 146 7.522574 6 C px
Vector 333 Occ=0.000000D+00 E= 2.175695D+00
MO Center= 5.2D-01, 1.4D+00, -1.1D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 12.036354 7 C s 146 8.491933 6 C px
199 -7.364726 8 C s 145 -6.918322 6 C s
68 6.697679 3 C s 64 -6.423767 3 C s
419 -5.396474 16 C s 151 -5.325562 6 C py
173 5.287519 7 C px 122 -5.121158 5 C s
Vector 334 Occ=0.000000D+00 E= 2.237315D+00
MO Center= 7.1D-01, -1.0D+00, -5.0D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 30.000939 11 C s 253 -27.031374 10 C s
388 17.760332 15 C s 415 -16.632480 16 C s
254 -15.228424 10 C px 334 -13.518701 13 C s
281 -12.401021 11 C px 442 11.738249 17 C s
335 11.600934 13 C px 443 9.931991 17 C px
Vector 335 Occ=0.000000D+00 E= 2.243542D+00
MO Center= 1.3D+00, -8.0D-01, 2.3D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 0.968044 13 C d 1 161 -0.806043 6 C d 1
377 0.752898 14 O d 1 188 -0.736979 7 C d 1
269 0.729160 10 C d 1 364 0.719239 14 O pz
296 0.710324 11 C d 1 159 -0.681389 6 C d -1
213 0.666599 8 C d -1 321 -0.644695 12 O d -1
Vector 336 Occ=0.000000D+00 E= 2.255909D+00
MO Center= 2.8D-01, -6.1D-01, 7.4D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 21.629427 11 C s 253 -18.775162 10 C s
388 14.832752 15 C s 334 -12.947020 13 C s
254 -11.666469 10 C px 415 -11.242134 16 C s
335 10.989255 13 C px 442 9.768281 17 C s
281 -9.314561 11 C px 282 -8.210338 11 C py
Vector 337 Occ=0.000000D+00 E= 2.328953D+00
MO Center= -1.4D+00, -2.5D-02, -3.2D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 1.631323 8 C d 1 229 -1.171987 9 O pz
186 -1.055971 7 C d -1 242 1.056578 9 O d 1
267 0.956107 10 C d -1 456 0.765559 17 C d -1
53 -0.675484 2 C d 1 296 -0.648376 11 C d 1
269 -0.593288 10 C d 1 51 -0.554969 2 C d -1
Vector 338 Occ=0.000000D+00 E= 2.336206D+00
MO Center= 6.1D-01, -8.2D-01, 3.4D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 11.305008 10 C s 281 9.068048 11 C px
388 -7.065864 15 C s 254 6.237101 10 C px
280 -5.715335 11 C s 335 -5.486214 13 C px
307 -4.482420 12 O s 282 4.381747 11 C py
469 -3.659295 18 O s 311 -3.448362 12 O s
Vector 339 Occ=0.000000D+00 E= 2.393693D+00
MO Center= 1.3D+00, -1.1D+00, -3.6D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 1.304127 13 C d 1 294 1.031507 11 C d -1
364 0.861991 14 O pz 321 0.834940 12 O d -1
377 0.837027 14 O d 1 161 0.794672 6 C d 1
188 0.781397 7 C d 1 152 -0.773252 6 C pz
269 -0.776094 10 C d 1 213 -0.739324 8 C d -1
Vector 340 Occ=0.000000D+00 E= 2.421370D+00
MO Center= -1.5D+00, 1.5D+00, -3.2D-04, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.968851 1 O s 488 -6.255659 19 H s
199 -4.055362 8 C s 12 3.892611 1 O py
253 3.755433 10 C s 498 -3.605952 20 H s
54 -3.530883 2 C d 2 469 3.100916 18 O s
176 3.027476 7 C s 280 -2.834622 11 C s
Vector 341 Occ=0.000000D+00 E= 2.435831D+00
MO Center= -4.3D-01, -5.8D-01, 1.5D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 7.139913 8 C py 257 6.837690 10 C s
176 -6.395857 7 C s 307 -6.179913 12 O s
280 5.747455 11 C s 446 5.773513 17 C s
469 5.465450 18 O s 10 -4.920009 1 O s
548 -4.637392 25 H s 151 4.368359 6 C py
Vector 342 Occ=0.000000D+00 E= 2.477502D+00
MO Center= -1.7D+00, 1.1D+00, -1.3D-04, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 6.013215 10 C s 469 6.013817 18 O s
172 5.838288 7 C s 199 -5.513195 8 C s
442 -5.283402 17 C s 145 -4.951551 6 C s
37 -4.807169 2 C s 280 -4.451201 11 C s
14 4.250710 1 O s 200 -3.552409 8 C px
Vector 343 Occ=0.000000D+00 E= 2.508570D+00
MO Center= -1.7D+00, -1.8D+00, 5.3D-04, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -6.863462 16 C s 338 6.771710 13 C s
258 -5.804706 10 C px 145 -4.745472 6 C s
443 4.543026 17 C px 473 4.516206 18 O s
176 -4.446651 7 C s 447 4.428267 17 C px
420 -4.274428 16 C px 280 3.967545 11 C s
Vector 344 Occ=0.000000D+00 E= 2.552358D+00
MO Center= -9.9D-01, -4.7D-01, 1.2D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.182710 2 C s 469 7.851784 18 O s
205 6.708512 8 C py 442 -6.493286 17 C s
10 -5.657136 1 O s 145 -5.614042 6 C s
254 -5.020191 10 C px 307 4.489831 12 O s
257 4.118291 10 C s 446 4.106125 17 C s
Vector 345 Occ=0.000000D+00 E= 2.597801D+00
MO Center= -1.3D+00, 2.2D+00, -3.6D-04, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 11.346309 2 C s 95 7.313755 4 C s
172 -6.283923 7 C s 145 4.609486 6 C s
488 4.348408 19 H s 118 -4.323395 5 C s
64 -4.143262 3 C s 12 -4.096595 1 O py
10 -3.875567 1 O s 498 -3.887843 20 H s
Vector 346 Occ=0.000000D+00 E= 2.632329D+00
MO Center= -1.5D+00, -1.8D-01, 1.3D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 7.357113 17 C s 253 -5.082160 10 C s
38 -3.254592 2 C px 95 3.270016 4 C s
255 3.190382 10 C py 415 -3.118519 16 C s
334 -2.908646 13 C s 257 -2.878488 10 C s
174 2.788146 7 C py 10 -2.689637 1 O s
Vector 347 Occ=0.000000D+00 E= 2.655383D+00
MO Center= 7.1D-02, -5.5D-01, 4.0D-05, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 8.410836 17 C s 307 7.303604 12 O s
145 -6.441840 6 C s 147 5.608621 6 C py
174 -5.553843 7 C py 37 5.346601 2 C s
311 5.157428 12 O s 199 -4.195080 8 C s
95 3.681549 4 C s 392 3.698097 15 C s
Vector 348 Occ=0.000000D+00 E= 2.662331D+00
MO Center= -1.5D-01, -7.8D-01, 7.4D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.130040 8 C s 172 -5.186163 7 C s
280 4.665464 11 C s 37 4.250719 2 C s
226 -4.242119 9 O s 145 3.924711 6 C s
282 3.798322 11 C py 361 -3.348729 14 O s
253 -3.319084 10 C s 311 -3.332720 12 O s
Vector 349 Occ=0.000000D+00 E= 2.686639D+00
MO Center= -1.5D+00, -6.1D-01, 1.9D-04, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 6.161950 9 O s 443 -4.879252 17 C px
200 4.274411 8 C px 255 -4.128035 10 C py
38 -3.947791 2 C px 216 -3.941454 8 C d 2
469 -3.823309 18 O s 227 3.412010 9 O px
10 -3.135424 1 O s 174 3.094409 7 C py
Vector 350 Occ=0.000000D+00 E= 2.729128D+00
MO Center= 4.4D-01, -6.2D-01, -9.7D-05, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 12.865130 6 C s 280 12.731335 11 C s
253 -8.664162 10 C s 172 -6.581333 7 C s
254 -5.631074 10 C px 200 5.444212 8 C px
173 -5.217266 7 C px 307 -5.041102 12 O s
311 -4.540712 12 O s 388 4.515699 15 C s
Vector 351 Occ=0.000000D+00 E= 2.742113D+00
MO Center= 3.5D-01, 2.7D+00, 7.4D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.043418 7 C pz 206 -0.774922 8 C pz
287 -0.704374 11 C pz 63 0.670695 3 C pz
90 0.644485 4 C pz 117 0.616045 5 C pz
36 0.596063 2 C pz 59 -0.598586 3 C pz
86 -0.576265 4 C pz 113 -0.559951 5 C pz
Vector 352 Occ=0.000000D+00 E= 2.749931D+00
MO Center= 1.3D+00, -1.1D+00, -2.0D-04, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 6.202051 17 C s 334 -5.498116 13 C s
253 -4.758626 10 C s 280 4.454997 11 C s
199 3.826184 8 C s 415 -3.628519 16 C s
226 -3.586700 9 O s 528 3.368836 23 H s
388 3.238115 15 C s 146 2.821317 6 C px
Vector 353 Occ=0.000000D+00 E= 2.788000D+00
MO Center= 3.9D-01, -2.3D+00, 1.5D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 0.994551 10 C pz 206 -0.835361 8 C pz
414 0.714073 16 C pz 410 -0.632936 16 C pz
279 0.607640 11 C pz 152 -0.597344 6 C pz
441 0.588905 17 C pz 252 0.565985 10 C pz
333 0.568576 13 C pz 387 0.539395 15 C pz
Vector 354 Occ=0.000000D+00 E= 2.796804D+00
MO Center= 2.2D+00, -1.1D+00, -3.9D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 -6.946449 14 O s 334 6.895119 13 C s
335 5.976171 13 C px 365 -4.563029 14 O s
199 4.033275 8 C s 362 4.031208 14 O px
282 -3.885591 11 C py 281 -3.684960 11 C px
118 3.588400 5 C s 419 3.403429 16 C s
Vector 355 Occ=0.000000D+00 E= 2.832395D+00
MO Center= 1.0D+00, 2.3D+00, 1.1D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.089828 4 C s 508 -3.569749 21 H s
122 -3.269428 5 C s 177 2.936722 7 C px
68 2.780316 3 C s 172 -2.746811 7 C s
258 -2.582477 10 C px 178 2.253394 7 C py
281 -2.190919 11 C px 254 -2.170324 10 C px
Vector 356 Occ=0.000000D+00 E= 2.849430D+00
MO Center= -1.5D+00, 6.3D-01, -4.5D-05, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 6.272234 8 C py 257 4.470646 10 C s
176 -4.405045 7 C s 41 -4.177834 2 C s
212 3.921190 8 C d -2 446 3.644689 17 C s
286 3.089743 11 C py 68 3.003679 3 C s
415 -2.951848 16 C s 151 2.813788 6 C py
Vector 357 Occ=0.000000D+00 E= 2.873430D+00
MO Center= 8.0D-01, -1.5D+00, 6.5D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 4.136697 16 C s 254 3.926425 10 C px
199 3.817922 8 C s 149 3.754638 6 C s
95 -3.545214 4 C s 392 -3.553916 15 C s
419 -3.510341 16 C s 361 3.440719 14 O s
528 -3.345027 23 H s 172 -3.290865 7 C s
Vector 358 Occ=0.000000D+00 E= 2.874758D+00
MO Center= -9.7D-02, 3.3D-01, -6.2D-04, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.318520 7 C pz 198 0.960327 8 C pz
260 0.879818 10 C pz 171 0.832949 7 C pz
152 -0.693491 6 C pz 194 -0.694429 8 C pz
206 -0.669254 8 C pz 44 -0.643880 2 C pz
167 -0.619063 7 C pz 117 -0.574045 5 C pz
Vector 359 Occ=0.000000D+00 E= 2.911792D+00
MO Center= -5.6D-02, -2.3D+00, 3.4D-04, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -5.595437 15 C s 253 5.473457 10 C s
281 4.892890 11 C px 254 4.559816 10 C px
151 -3.991126 6 C py 538 3.645293 24 H s
417 3.490391 16 C py 286 -3.202074 11 C py
149 3.071513 6 C s 280 -3.071185 11 C s
Vector 360 Occ=0.000000D+00 E= 2.918823D+00
MO Center= 7.1D-01, 3.1D+00, -1.1D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.147083 4 C pz 86 -0.834328 4 C pz
117 0.699895 5 C pz 63 -0.689382 3 C pz
36 -0.679552 2 C pz 144 -0.580483 6 C pz
113 -0.524095 5 C pz 59 0.496314 3 C pz
32 0.488474 2 C pz 287 0.447762 11 C pz
Vector 361 Occ=0.000000D+00 E= 2.920907D+00
MO Center= 2.6D-01, 3.2D+00, 8.5D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.156294 3 C pz 59 -0.848921 3 C pz
117 -0.818766 5 C pz 90 0.683356 4 C pz
179 -0.665491 7 C pz 113 0.595769 5 C pz
206 0.579098 8 C pz 36 -0.567990 2 C pz
260 -0.554791 10 C pz 287 0.516121 11 C pz
Vector 362 Occ=0.000000D+00 E= 2.935089D+00
MO Center= -1.2D+00, 2.4D+00, 1.2D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 -4.523615 7 C s 37 4.211207 2 C s
174 -4.232122 7 C py 147 3.545432 6 C py
95 3.278674 4 C s 39 -3.041600 2 C py
255 -3.047609 10 C py 442 -2.794592 17 C s
119 2.170654 5 C px 415 2.164075 16 C s
Vector 363 Occ=0.000000D+00 E= 2.949709D+00
MO Center= -3.5D-02, 2.9D-01, -1.9D-04, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 5.882630 8 C px 230 4.424160 9 O s
255 -3.485843 10 C py 226 3.373675 9 O s
307 3.380342 12 O s 174 3.283445 7 C py
158 3.221697 6 C d -2 293 -2.807151 11 C d -2
185 2.650634 7 C d -2 266 -2.268634 10 C d -2
Vector 364 Occ=0.000000D+00 E= 2.958896D+00
MO Center= 2.1D-02, -4.7D-01, 1.2D-04, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.684025 10 C pz 287 -1.545214 11 C pz
179 -1.351123 7 C pz 152 1.194686 6 C pz
414 -0.833379 16 C pz 252 0.798388 10 C pz
144 0.705225 6 C pz 44 0.678737 2 C pz
449 -0.646046 17 C pz 341 0.631144 13 C pz
Vector 365 Occ=0.000000D+00 E= 2.975910D+00
MO Center= 8.1D-01, -2.7D+00, 4.5D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 1.175735 15 C pz 383 -0.873998 15 C pz
179 -0.754579 7 C pz 152 0.688597 6 C pz
414 0.642671 16 C pz 441 -0.629997 17 C pz
206 0.617155 8 C pz 279 -0.602542 11 C pz
333 -0.595861 13 C pz 410 -0.471193 16 C pz
Vector 366 Occ=0.000000D+00 E= 2.983859D+00
MO Center= -1.3D+00, -2.6D+00, 2.2D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 4.837859 17 C s 255 3.780093 10 C py
444 3.728172 17 C py 205 3.441692 8 C py
253 -3.450925 10 C s 174 3.413147 7 C py
419 -3.237603 16 C s 68 3.136105 3 C s
257 3.080573 10 C s 176 -3.045564 7 C s
Vector 367 Occ=0.000000D+00 E= 3.020101D+00
MO Center= 4.8D-01, 2.8D+00, 1.9D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.884469 3 C s 205 3.517740 8 C py
518 -3.517043 22 H s 119 3.415707 5 C px
419 -3.416598 16 C s 151 -3.379516 6 C py
66 -3.069481 3 C py 37 -3.048509 2 C s
498 2.783028 20 H s 95 -2.686012 4 C s
Vector 368 Occ=0.000000D+00 E= 3.021721D+00
MO Center= 9.8D-02, -3.7D-01, -6.0D-05, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 1.201160 11 C pz 144 -0.899390 6 C pz
36 0.820133 2 C pz 260 -0.820975 10 C pz
341 -0.818321 13 C pz 152 -0.712135 6 C pz
441 -0.668604 17 C pz 333 0.657786 13 C pz
387 0.628203 15 C pz 140 0.601508 6 C pz
Vector 369 Occ=0.000000D+00 E= 3.046450D+00
MO Center= -4.8D-01, -4.4D-01, 1.1D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.656148 10 C pz 287 -1.241679 11 C pz
198 0.991613 8 C pz 441 0.936015 17 C pz
449 -0.902994 17 C pz 341 0.724339 13 C pz
333 -0.674721 13 C pz 206 -0.661497 8 C pz
437 -0.654186 17 C pz 194 -0.650757 8 C pz
Vector 370 Occ=0.000000D+00 E= 3.075625D+00
MO Center= 6.9D-01, -8.2D-01, -2.4D-05, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 -0.971235 13 C pz 279 0.901290 11 C pz
329 0.661669 13 C pz 252 0.657276 10 C pz
275 -0.622045 11 C pz 260 0.608822 10 C pz
179 -0.549138 7 C pz 441 -0.539628 17 C pz
337 0.485920 13 C pz 283 -0.481084 11 C pz
Vector 371 Occ=0.000000D+00 E= 3.147831D+00
MO Center= 2.6D-01, -2.0D-03, -2.9D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
417 2.900067 16 C py 442 -2.905806 17 C s
37 -2.537160 2 C s 95 2.522470 4 C s
415 2.519468 16 C s 334 2.445106 13 C s
388 -2.362019 15 C s 390 -2.226014 15 C py
145 2.044345 6 C s 149 -1.970159 6 C s
Vector 372 Occ=0.000000D+00 E= 3.159295D+00
MO Center= 6.0D-04, 2.4D-01, 4.9D-05, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.076048 8 C pz 202 -0.718178 8 C pz
194 -0.712339 8 C pz 314 0.637241 12 O pz
171 -0.618009 7 C pz 279 0.607902 11 C pz
179 0.554779 7 C pz 441 -0.553650 17 C pz
148 -0.550022 6 C pz 252 -0.546317 10 C pz
Vector 373 Occ=0.000000D+00 E= 3.162088D+00
MO Center= 3.9D-01, -1.3D+00, 7.9D-05, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 2.994748 13 C s 415 2.808207 16 C s
91 2.727784 4 C s 419 -2.556732 16 C s
64 -2.515668 3 C s 118 -2.331368 5 C s
280 -2.305264 11 C s 176 -2.269460 7 C s
254 2.169864 10 C px 172 2.143796 7 C s
Vector 374 Occ=0.000000D+00 E= 3.186111D+00
MO Center= 2.2D-01, 1.4D-01, 3.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 2.687129 4 C s 145 -2.254108 6 C s
415 1.912823 16 C s 417 1.816022 16 C py
280 1.781632 11 C s 475 -1.756878 18 O py
16 -1.717159 1 O py 42 -1.571100 2 C px
392 1.574813 15 C s 443 -1.559061 17 C px
Vector 375 Occ=0.000000D+00 E= 3.191743D+00
MO Center= 2.5D-01, 1.4D+00, -2.9D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 0.563559 10 C pz 333 -0.500284 13 C pz
179 0.464420 7 C pz 36 0.446679 2 C pz
127 -0.388204 5 C d -1 248 -0.371085 10 C pz
46 -0.352580 2 C d -1 156 -0.348189 6 C d 1
100 0.327599 4 C d -1 329 0.325083 13 C pz
Vector 376 Occ=0.000000D+00 E= 3.209257D+00
MO Center= 3.8D-01, 6.8D-01, 5.0D-05, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.644447 7 C pz 44 -0.529167 2 C pz
144 0.426532 6 C pz 152 -0.412080 6 C pz
154 -0.336318 6 C d -1 198 -0.328304 8 C pz
129 -0.314843 5 C d 1 148 -0.291673 6 C pz
260 -0.291178 10 C pz 140 -0.280943 6 C pz
Vector 377 Occ=0.000000D+00 E= 3.240916D+00
MO Center= 3.9D-01, 1.0D+00, -2.0D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 5.323917 6 C s 95 5.174883 4 C s
118 -4.504591 5 C s 91 4.193282 4 C s
307 -4.031569 12 O s 64 -3.823468 3 C s
119 3.747064 5 C px 419 -3.576054 16 C s
280 3.442793 11 C s 338 3.254333 13 C s
Vector 378 Occ=0.000000D+00 E= 3.241852D+00
MO Center= 3.4D-01, 2.5D+00, 2.0D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 -0.955820 7 C pz 144 0.911969 6 C pz
90 0.905892 4 C pz 63 -0.824740 3 C pz
117 -0.795184 5 C pz 36 0.718487 2 C pz
152 0.667067 6 C pz 179 -0.668397 7 C pz
175 0.616834 7 C pz 44 0.610676 2 C pz
Vector 379 Occ=0.000000D+00 E= 3.252757D+00
MO Center= -1.7D-01, 4.5D-01, 4.8D-05, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 6.157918 4 C s 199 4.057789 8 C s
149 -3.793353 6 C s 392 3.424730 15 C s
280 -2.823890 11 C s 284 -2.363180 11 C s
43 -2.348961 2 C py 91 2.257784 4 C s
124 -2.215629 5 C py 119 2.188774 5 C px
Vector 380 Occ=0.000000D+00 E= 3.265849D+00
MO Center= 4.5D-01, -2.1D+00, 6.7D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -0.926784 11 C pz 252 0.914356 10 C pz
387 -0.898063 15 C pz 414 0.852721 16 C pz
441 -0.693524 17 C pz 283 0.672385 11 C pz
256 -0.648016 10 C pz 333 0.628525 13 C pz
260 0.584476 10 C pz 275 0.580248 11 C pz
Vector 381 Occ=0.000000D+00 E= 3.286886D+00
MO Center= 1.8D-01, -5.2D-01, 7.6D-05, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.490771 7 C pz 171 0.469552 7 C pz
441 0.392600 17 C pz 451 0.365037 17 C d -1
144 0.349570 6 C pz 206 -0.341594 8 C pz
152 -0.329519 6 C pz 424 -0.311321 16 C d -1
314 0.303714 12 O pz 167 -0.301720 7 C pz
Vector 382 Occ=0.000000D+00 E= 3.309732D+00
MO Center= 3.1D-01, -1.6D+00, 1.3D-04, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 0.448497 10 C pz 279 0.437580 11 C pz
252 0.412048 10 C pz 424 -0.393872 16 C d -1
399 -0.378923 15 C d 1 453 0.366766 17 C d 1
449 -0.329164 17 C pz 426 0.325113 16 C d 1
404 0.305443 15 C d 1 275 -0.273832 11 C pz
Vector 383 Occ=0.000000D+00 E= 3.335838D+00
MO Center= 4.8D-01, 2.7D+00, 8.9D-05, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.629381 4 C s 151 -2.200230 6 C py
392 1.833226 15 C s 280 1.784805 11 C s
254 -1.703787 10 C px 281 -1.618078 11 C px
172 -1.591310 7 C s 199 1.577528 8 C s
253 -1.552259 10 C s 420 -1.459332 16 C px
Vector 384 Occ=0.000000D+00 E= 3.360725D+00
MO Center= -1.0D-02, 5.9D-01, 6.9D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 5.292296 4 C s 145 4.440530 6 C s
172 -3.644042 7 C s 173 -3.080542 7 C px
146 -2.424627 6 C px 95 2.402373 4 C s
338 2.349780 13 C s 201 -2.333524 8 C py
388 -2.231109 15 C s 119 2.194809 5 C px
Vector 385 Occ=0.000000D+00 E= 3.384867D+00
MO Center= 1.7D-01, -1.2D-01, 3.9D-05, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 5.558954 4 C s 254 -4.152384 10 C px
201 3.419940 8 C py 280 2.846498 11 C s
309 -2.583581 12 O py 41 -2.474057 2 C s
173 2.465340 7 C px 149 -2.228092 6 C s
69 -2.115439 3 C px 442 -2.117421 17 C s
Vector 386 Occ=0.000000D+00 E= 3.396394D+00
MO Center= 3.1D-01, 9.7D-01, 1.2D-04, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 4.391793 8 C s 173 3.687349 7 C px
338 3.025189 13 C s 118 -2.932409 5 C s
145 -2.913628 6 C s 419 -2.837041 16 C s
64 2.688097 3 C s 146 2.348550 6 C px
340 -2.163933 13 C py 39 -2.005188 2 C py
Vector 387 Occ=0.000000D+00 E= 3.404309D+00
MO Center= 4.5D-01, 2.5D+00, -7.1D-05, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.477505 5 C d 1 78 -0.453132 3 C d -1
134 -0.436452 5 C d 1 48 0.418135 2 C d 1
73 0.391035 3 C d -1 100 -0.391382 4 C d -1
105 0.382900 4 C d -1 102 -0.284891 4 C d 1
46 -0.277649 2 C d -1 107 0.271390 4 C d 1
Vector 388 Occ=0.000000D+00 E= 3.409134D+00
MO Center= 5.9D-01, 4.2D-01, 7.4D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 5.552244 7 C s 91 -4.469014 4 C s
254 2.730895 10 C px 442 2.506658 17 C s
201 -2.483654 8 C py 95 2.468602 4 C s
258 2.471221 10 C px 281 2.409516 11 C px
508 2.166879 21 H s 205 -2.020096 8 C py
Vector 389 Occ=0.000000D+00 E= 3.436452D+00
MO Center= 3.4D-01, 1.6D+00, 4.6D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.462086 3 C d 1 154 0.462721 6 C d -1
40 0.383926 2 C pz 175 -0.385065 7 C pz
80 -0.379722 3 C d 1 127 -0.323100 5 C d -1
102 -0.318474 4 C d 1 105 -0.317219 4 C d -1
48 -0.314749 2 C d 1 53 0.312793 2 C d 1
Vector 390 Occ=0.000000D+00 E= 3.436740D+00
MO Center= 3.9D-01, -1.0D-01, -3.3D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 5.237023 7 C s 199 -4.759432 8 C s
91 -3.551708 4 C s 253 3.518845 10 C s
37 3.191998 2 C s 95 3.005776 4 C s
146 2.972444 6 C px 200 -2.548188 8 C px
151 -2.499092 6 C py 64 -2.191877 3 C s
Vector 391 Occ=0.000000D+00 E= 3.455521D+00
MO Center= -2.8D-01, 7.2D-01, 1.4D-04, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.549836 8 C d -1 46 0.395157 2 C d -1
156 -0.397073 6 C d 1 51 -0.372156 2 C d -1
73 -0.348604 3 C d -1 175 -0.321337 7 C pz
161 0.313579 6 C d 1 213 -0.280542 8 C d -1
181 -0.274196 7 C d -1 424 -0.265528 16 C d -1
Vector 392 Occ=0.000000D+00 E= 3.456035D+00
MO Center= 4.5D-01, 3.7D-01, -3.3D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 6.782708 8 C s 95 3.789631 4 C s
174 2.919632 7 C py 254 2.777323 10 C px
145 2.740511 6 C s 334 -2.620165 13 C s
172 -2.368511 7 C s 151 -2.086442 6 C py
415 2.088165 16 C s 255 -1.987184 10 C py
Vector 393 Occ=0.000000D+00 E= 3.463723D+00
MO Center= 5.7D-01, -1.3D+00, 5.2D-05, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.994409 7 C s 257 -3.864076 10 C s
415 3.483334 16 C s 172 -2.794950 7 C s
388 2.804350 15 C s 253 -2.669494 10 C s
122 2.652979 5 C s 68 -2.569191 3 C s
528 -2.533631 23 H s 258 2.396818 10 C px
Vector 394 Occ=0.000000D+00 E= 3.472870D+00
MO Center= -1.1D-01, 5.6D-01, -2.4D-05, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.630450 8 C d 1 148 -0.491297 6 C pz
260 0.356942 10 C pz 127 0.317114 5 C d -1
129 -0.311588 5 C d 1 159 0.294155 6 C d -1
287 -0.281476 11 C pz 48 -0.275650 2 C d 1
451 0.275841 17 C d -1 154 -0.273288 6 C d -1
Vector 395 Occ=0.000000D+00 E= 3.487761D+00
MO Center= 5.1D-01, -2.5D-01, 3.7D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 6.230934 10 C s 280 -5.193052 11 C s
118 4.602573 5 C s 334 -4.255659 13 C s
254 4.125385 10 C px 95 -3.959435 4 C s
281 3.795863 11 C px 146 -3.542612 6 C px
173 -3.412733 7 C px 361 3.240076 14 O s
Vector 396 Occ=0.000000D+00 E= 3.495151D+00
MO Center= 6.6D-01, -2.4D+00, 9.1D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 0.543172 17 C d 1 345 0.512304 13 C d 1
397 0.507217 15 C d -1 402 -0.477770 15 C d -1
253 0.457026 10 C s 343 -0.388010 13 C d -1
458 -0.388414 17 C d 1 429 0.356180 16 C d -1
424 -0.332189 16 C d -1 118 -0.309591 5 C s
Vector 397 Occ=0.000000D+00 E= 3.495172D+00
MO Center= 6.7D-01, 2.3D+00, -7.4D-04, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 4.103276 10 C s 118 -2.774792 5 C s
70 2.711984 3 C py 281 2.518345 11 C px
64 2.439783 3 C s 334 -2.333190 13 C s
200 -2.171517 8 C px 280 -2.013725 11 C s
123 -1.991379 5 C px 442 1.980579 17 C s
Vector 398 Occ=0.000000D+00 E= 3.503970D+00
MO Center= 6.3D-01, 2.1D+00, 1.2D-05, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 3.736998 7 C px 95 3.018277 4 C s
415 -2.956105 16 C s 392 2.731208 15 C s
43 -2.679465 2 C py 118 -2.545781 5 C s
205 -2.316029 8 C py 37 2.287387 2 C s
149 -2.232514 6 C s 178 2.233244 7 C py
Vector 399 Occ=0.000000D+00 E= 3.511459D+00
MO Center= 3.1D-02, -1.7D-01, 1.5D-05, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 0.412362 15 C d 1 262 0.409896 10 C d -1
48 -0.382251 2 C d 1 53 0.373195 2 C d 1
46 -0.364805 2 C d -1 102 -0.344353 4 C d 1
426 -0.343022 16 C d 1 431 0.335751 16 C d 1
337 -0.315588 13 C pz 289 0.306007 11 C d -1
Vector 400 Occ=0.000000D+00 E= 3.523083D+00
MO Center= 2.6D-01, -1.4D+00, 7.5D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 3.399351 15 C py 442 3.189467 17 C s
64 2.713616 3 C s 421 -2.404829 16 C py
37 -2.322771 2 C s 469 -1.994934 18 O s
417 -1.887819 16 C py 96 1.861005 4 C px
172 1.846699 7 C s 420 1.843249 16 C px
Vector 401 Occ=0.000000D+00 E= 3.532458D+00
MO Center= -1.4D-01, -1.7D-01, -3.5D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.506877 3 C s 122 -3.861410 5 C s
37 3.592138 2 C s 415 3.438077 16 C s
10 -2.853392 1 O s 97 -2.725556 4 C py
284 -2.591061 11 C s 205 2.508880 8 C py
258 -2.506116 10 C px 64 -2.245058 3 C s
Vector 402 Occ=0.000000D+00 E= 3.554738D+00
MO Center= 4.8D-01, 1.9D-01, -2.7D-05, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.537729 6 C d 1 121 -0.388060 5 C pz
188 0.378065 7 C d 1 148 0.371505 6 C pz
161 -0.372287 6 C d 1 291 0.352307 11 C d 1
264 -0.341938 10 C d 1 202 -0.334185 8 C pz
256 0.329140 10 C pz 183 -0.325603 7 C d 1
Vector 403 Occ=0.000000D+00 E= 3.564583D+00
MO Center= 4.9D-02, -2.1D-01, 5.2D-05, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -3.223982 8 C px 199 3.115586 8 C s
173 3.075343 7 C px 442 -2.848037 17 C s
230 -2.655703 9 O s 95 -2.550884 4 C s
145 -2.421201 6 C s 415 2.182861 16 C s
469 2.141924 18 O s 149 2.066697 6 C s
Vector 404 Occ=0.000000D+00 E= 3.575407D+00
MO Center= 6.6D-01, -1.0D+00, -4.1D-05, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 0.530451 11 C pz 289 -0.518355 11 C d -1
175 0.515215 7 C pz 179 -0.413151 7 C pz
294 0.413976 11 C d -1 264 -0.396528 10 C d 1
348 -0.375690 13 C d -1 343 0.363636 13 C d -1
418 0.360233 16 C pz 345 0.342505 13 C d 1
Vector 405 Occ=0.000000D+00 E= 3.579502D+00
MO Center= 3.7D-01, 4.7D-01, 6.2D-05, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 6.700254 6 C s 280 4.401631 11 C s
95 4.307595 4 C s 172 -4.147822 7 C s
388 -3.922216 15 C s 118 -3.333230 5 C s
254 -3.330164 10 C px 307 -3.131599 12 O s
119 2.979694 5 C px 147 2.660473 6 C py
Vector 406 Occ=0.000000D+00 E= 3.589623D+00
MO Center= 6.0D-01, -1.7D+00, 1.1D-04, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 4.979696 4 C s 442 3.591508 17 C s
286 3.352815 11 C py 145 3.158945 6 C s
149 -2.969467 6 C s 253 -2.802551 10 C s
96 -2.182928 4 C px 419 2.140880 16 C s
311 -2.121498 12 O s 172 -2.055726 7 C s
Vector 407 Occ=0.000000D+00 E= 3.601645D+00
MO Center= -9.6D-02, 2.5D-01, 1.8D-05, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.886863 7 C pz 179 -0.867515 7 C pz
260 0.786913 10 C pz 213 -0.747866 8 C d -1
208 0.721197 8 C d -1 256 -0.656333 10 C pz
152 0.580946 6 C pz 291 -0.542960 11 C d 1
287 -0.491696 11 C pz 148 -0.472731 6 C pz
Vector 408 Occ=0.000000D+00 E= 3.621935D+00
MO Center= -5.1D-01, -2.9D-01, 1.5D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 1.006805 10 C pz 202 -0.590439 8 C pz
175 0.570829 7 C pz 210 -0.563017 8 C d 1
451 0.540879 17 C d -1 260 -0.515315 10 C pz
215 0.505664 8 C d 1 456 -0.486218 17 C d -1
48 -0.367682 2 C d 1 283 -0.360962 11 C pz
Vector 409 Occ=0.000000D+00 E= 3.626759D+00
MO Center= 3.7D-01, 2.4D-01, 1.7D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 5.093240 5 C s 68 3.768834 3 C s
205 3.767031 8 C py 172 -3.686747 7 C s
122 -3.260237 5 C s 257 3.237296 10 C s
37 3.117716 2 C s 176 -3.095590 7 C s
199 2.778440 8 C s 254 2.774877 10 C px
Vector 410 Occ=0.000000D+00 E= 3.637580D+00
MO Center= 3.7D-01, 9.1D-01, 5.0D-05, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 -4.348178 5 C s 64 4.018573 3 C s
253 3.066868 10 C s 199 -2.742336 8 C s
37 -2.553764 2 C s 172 2.369280 7 C s
205 2.257448 8 C py 91 2.166018 4 C s
147 2.027239 6 C py 442 -1.884005 17 C s
Vector 411 Occ=0.000000D+00 E= 3.652703D+00
MO Center= 6.7D-01, 5.3D-01, 9.5D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 5.741698 6 C s 118 -4.381251 5 C s
415 -3.822413 16 C s 147 3.675358 6 C py
280 -3.302440 11 C s 388 3.259383 15 C s
178 -3.129498 7 C py 64 2.939396 3 C s
443 2.648770 17 C px 174 -2.495220 7 C py
Vector 412 Occ=0.000000D+00 E= 3.656822D+00
MO Center= 7.5D-01, 8.5D-01, -3.4D-05, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.591398 6 C d -1 154 -0.519458 6 C d -1
67 0.479724 3 C pz 283 0.462390 11 C pz
80 -0.437533 3 C d 1 121 -0.434607 5 C pz
75 0.405741 3 C d 1 53 0.393478 2 C d 1
345 0.395307 13 C d 1 350 -0.379713 13 C d 1
Vector 413 Occ=0.000000D+00 E= 3.673216D+00
MO Center= 5.8D-01, 1.5D+00, 3.4D-06, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 8.247707 4 C s 118 -7.248140 5 C s
95 -5.536672 4 C s 64 -5.120968 3 C s
172 4.438877 7 C s 254 -2.796032 10 C px
173 2.655185 7 C px 280 2.519517 11 C s
158 -2.460120 6 C d -2 185 -2.398743 7 C d -2
Vector 414 Occ=0.000000D+00 E= 3.676434D+00
MO Center= 4.0D-01, 2.6D+00, 8.2D-05, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.612679 4 C pz 127 0.593535 5 C d -1
132 -0.578680 5 C d -1 51 -0.513913 2 C d -1
46 0.454757 2 C d -1 121 -0.435342 5 C pz
53 0.415726 2 C d 1 105 -0.394207 4 C d -1
48 -0.383748 2 C d 1 100 0.383446 4 C d -1
Vector 415 Occ=0.000000D+00 E= 3.691696D+00
MO Center= 1.9D-01, -4.2D-01, 1.8D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 -7.708711 11 C s 199 7.183019 8 C s
174 5.687040 7 C py 145 -5.566271 6 C s
415 -4.655902 16 C s 173 3.952019 7 C px
38 -3.738608 2 C px 118 3.612032 5 C s
254 3.398469 10 C px 282 3.371140 11 C py
Vector 416 Occ=0.000000D+00 E= 3.700645D+00
MO Center= 5.8D-01, -9.9D-01, 2.6D-05, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.618275 13 C d -1 343 -0.557624 13 C d -1
391 0.538524 15 C pz 215 0.425635 8 C d 1
402 0.414022 15 C d -1 186 -0.409015 7 C d -1
94 -0.403294 4 C pz 107 -0.392794 4 C d 1
397 -0.356368 15 C d -1 453 -0.347521 17 C d 1
Vector 417 Occ=0.000000D+00 E= 3.716084D+00
MO Center= 4.1D-01, 8.9D-02, 2.6D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.630025 4 C pz 67 0.622832 3 C pz
175 0.599672 7 C pz 148 -0.564676 6 C pz
287 -0.514288 11 C pz 121 0.488228 5 C pz
107 -0.476417 4 C d 1 134 0.454795 5 C d 1
186 -0.411366 7 C d -1 202 -0.410802 8 C pz
Vector 418 Occ=0.000000D+00 E= 3.728267D+00
MO Center= 2.4D-01, 1.2D+00, 5.1D-05, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.590719 3 C d -1 105 -0.576227 4 C d -1
40 0.528588 2 C pz 188 -0.514649 7 C d 1
179 -0.470785 7 C pz 152 0.458188 6 C pz
100 0.446704 4 C d -1 73 -0.442637 3 C d -1
183 0.434754 7 C d 1 161 -0.430838 6 C d 1
Vector 419 Occ=0.000000D+00 E= 3.737078D+00
MO Center= 1.9D-01, 6.4D-01, 2.8D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.935179 2 C s 174 -8.770396 7 C py
64 -5.989937 3 C s 199 -5.283180 8 C s
38 4.427974 2 C px 147 3.843121 6 C py
200 -3.732457 8 C px 253 3.388588 10 C s
442 -3.345486 17 C s 388 3.187958 15 C s
Vector 420 Occ=0.000000D+00 E= 3.741003D+00
MO Center= 9.7D-02, -7.8D-01, 6.4D-05, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 6.508072 6 C s 442 6.418149 17 C s
255 4.696909 10 C py 415 -4.325097 16 C s
443 4.117950 17 C px 253 -3.735291 10 C s
37 -3.552577 2 C s 334 3.402807 13 C s
173 -3.234238 7 C px 469 2.381217 18 O s
Vector 421 Occ=0.000000D+00 E= 3.748085D+00
MO Center= 2.4D-01, -3.3D-01, 7.3D-05, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 0.548917 13 C d 1 294 0.498650 11 C d -1
289 -0.477360 11 C d -1 345 -0.419093 13 C d 1
458 -0.410707 17 C d 1 154 -0.401662 6 C d -1
159 0.370485 6 C d -1 337 0.366754 13 C pz
262 -0.362870 10 C d -1 51 0.341416 2 C d -1
Vector 422 Occ=0.000000D+00 E= 3.752787D+00
MO Center= 2.1D-01, 1.8D-01, 6.0D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.882846 4 C s 253 3.686507 10 C s
118 -3.306137 5 C s 286 3.195998 11 C py
151 3.171657 6 C py 257 3.102055 10 C s
446 3.035337 17 C s 176 -2.892163 7 C s
95 -2.635960 4 C s 205 2.582887 8 C py
Vector 423 Occ=0.000000D+00 E= 3.756445D+00
MO Center= 2.1D-01, -1.5D+00, 3.1D-05, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.757953 8 C d 1 267 0.745516 10 C d -1
391 -0.694909 15 C pz 256 0.681903 10 C pz
404 -0.613582 15 C d 1 202 -0.600599 8 C pz
418 0.588521 16 C pz 431 -0.570265 16 C d 1
262 -0.530147 10 C d -1 399 0.485104 15 C d 1
Vector 424 Occ=0.000000D+00 E= 3.767090D+00
MO Center= 3.7D-01, -4.9D-01, 6.5D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 8.039801 10 C py 442 6.437301 17 C s
334 -5.155805 13 C s 199 -4.761147 8 C s
282 -4.616108 11 C py 200 -4.461414 8 C px
172 4.422799 7 C s 281 3.638650 11 C px
64 3.039332 3 C s 335 2.919900 13 C px
Vector 425 Occ=0.000000D+00 E= 3.781900D+00
MO Center= 8.7D-02, -1.5D+00, 1.2D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 0.676931 16 C d -1 445 -0.622646 17 C pz
402 -0.609332 15 C d -1 269 0.597426 10 C d 1
287 -0.587486 11 C pz 213 0.546976 8 C d -1
260 0.515006 10 C pz 424 -0.501807 16 C d -1
418 0.493980 16 C pz 264 -0.453168 10 C d 1
Vector 426 Occ=0.000000D+00 E= 3.790543D+00
MO Center= 3.9D-01, 1.2D+00, 1.0D-05, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 6.290343 5 C s 145 -5.125520 6 C s
151 -4.767821 6 C py 199 -4.745743 8 C s
257 -4.769063 10 C s 176 4.589261 7 C s
286 -3.712023 11 C py 307 3.033866 12 O s
388 2.961671 15 C s 146 -2.864385 6 C px
Vector 427 Occ=0.000000D+00 E= 3.799437D+00
MO Center= 1.9D-01, -6.6D-01, 9.7D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 4.286733 6 C s 280 -4.296695 11 C s
37 -3.872738 2 C s 172 3.616336 7 C s
253 -2.910923 10 C s 173 -2.832881 7 C px
334 2.669793 13 C s 336 2.570299 13 C py
174 2.361036 7 C py 281 -2.366346 11 C px
Vector 428 Occ=0.000000D+00 E= 3.840128D+00
MO Center= 2.9D-01, -3.0D-01, -1.3D-04, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 7.173491 10 C s 415 -5.443649 16 C s
281 4.926532 11 C px 255 4.872050 10 C py
442 4.452164 17 C s 282 -4.325820 11 C py
118 3.764281 5 C s 199 -3.179293 8 C s
254 3.071906 10 C px 146 -2.952650 6 C px
Vector 429 Occ=0.000000D+00 E= 3.842468D+00
MO Center= -1.3D-01, 1.3D+00, 9.5D-05, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.400577 7 C d -1 159 -0.990752 6 C d -1
53 0.960553 2 C d 1 134 0.766650 5 C d 1
148 -0.748833 6 C pz 40 -0.735119 2 C pz
67 0.716801 3 C pz 181 -0.712452 7 C d -1
121 0.670137 5 C pz 94 -0.655554 4 C pz
Vector 430 Occ=0.000000D+00 E= 3.846742D+00
MO Center= -1.0D-01, -2.9D-01, 1.9D-04, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 5.756293 17 C s 280 -5.260302 11 C s
145 -5.214134 6 C s 37 4.493110 2 C s
255 4.355256 10 C py 199 -3.746938 8 C s
174 -3.223526 7 C py 38 2.938477 2 C px
200 -2.830895 8 C px 443 2.522693 17 C px
Vector 431 Occ=0.000000D+00 E= 3.859793D+00
MO Center= -9.5D-01, 2.4D+00, -3.4D-06, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.854980 6 C d 1 188 0.825886 7 C d 1
493 -0.817689 19 H pz 287 0.675931 11 C pz
132 -0.597341 5 C d -1 260 -0.582335 10 C pz
152 -0.544320 6 C pz 496 0.478351 19 H pz
183 -0.471567 7 C d 1 156 -0.430222 6 C d 1
Vector 432 Occ=0.000000D+00 E= 3.864869D+00
MO Center= 6.2D-01, 1.6D-01, -1.2D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 6.072129 15 C s 145 5.250192 6 C s
254 3.279723 10 C px 334 -3.239072 13 C s
172 -3.174254 7 C s 173 -3.118595 7 C px
64 3.051790 3 C s 68 -3.062911 3 C s
415 -2.820380 16 C s 91 -2.715870 4 C s
Vector 433 Occ=0.000000D+00 E= 3.885739D+00
MO Center= 7.2D-01, -2.1D-01, -1.0D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.520894 7 C s 257 -4.228223 10 C s
419 4.121912 16 C s 68 -4.004447 3 C s
334 3.762376 13 C s 338 -3.607685 13 C s
122 3.529577 5 C s 388 -3.315194 15 C s
392 -3.048605 15 C s 390 -2.937585 15 C py
Vector 434 Occ=0.000000D+00 E= 3.885940D+00
MO Center= -7.4D-01, -2.1D+00, 1.6D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.994257 10 C d 1 296 0.903769 11 C d 1
553 -0.724109 25 H pz 152 0.663977 6 C pz
256 -0.623339 10 C pz 283 0.608021 11 C pz
458 -0.585575 17 C d 1 179 -0.579458 7 C pz
348 0.568081 13 C d -1 264 -0.559070 10 C d 1
Vector 435 Occ=0.000000D+00 E= 3.896839D+00
MO Center= -1.1D-01, -1.5D+00, 2.0D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 1.122501 10 C d -1 294 -0.910059 11 C d -1
350 -0.846057 13 C d 1 458 -0.849509 17 C d 1
418 -0.713669 16 C pz 283 0.684875 11 C pz
404 0.662418 15 C d 1 391 0.656331 15 C pz
337 -0.639290 13 C pz 445 0.627314 17 C pz
Vector 436 Occ=0.000000D+00 E= 3.925695D+00
MO Center= 2.9D-01, -8.6D-01, 7.8D-05, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 5.557077 13 C s 174 -4.785511 7 C py
280 -4.561145 11 C s 147 4.357307 6 C py
307 4.152321 12 O s 172 3.357063 7 C s
255 -3.340660 10 C py 281 -2.816531 11 C px
311 2.503389 12 O s 388 -2.443216 15 C s
Vector 437 Occ=0.000000D+00 E= 3.943646D+00
MO Center= -1.3D+00, 2.1D+00, 8.5D-05, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.004230 2 C d -1 188 0.998487 7 C d 1
493 0.804098 19 H pz 161 0.776036 6 C d 1
186 0.592346 7 C d -1 132 -0.561528 5 C d -1
496 -0.485278 19 H pz 80 -0.474141 3 C d 1
215 -0.472077 8 C d 1 183 -0.460226 7 C d 1
Vector 438 Occ=0.000000D+00 E= 3.948704D+00
MO Center= -3.6D-01, -5.9D-01, 8.5D-05, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 7.449102 6 C s 201 -7.305199 8 C py
254 7.251145 10 C px 173 -6.235200 7 C px
174 -5.677478 7 C py 280 -4.904710 11 C s
255 -4.840744 10 C py 257 -4.214240 10 C s
176 4.101478 7 C s 281 4.058635 11 C px
Vector 439 Occ=0.000000D+00 E= 3.978747D+00
MO Center= 9.1D-02, -3.6D-01, 1.6D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 6.227043 16 C s 442 -6.235779 17 C s
280 -5.694186 11 C s 199 5.657587 8 C s
334 4.952317 13 C s 172 -4.436792 7 C s
417 3.534428 16 C py 443 -3.269123 17 C px
388 -3.209192 15 C s 37 -2.928346 2 C s
Vector 440 Occ=0.000000D+00 E= 3.987052D+00
MO Center= -9.6D-01, -2.1D+00, 6.0D-04, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
456 -1.043150 17 C d -1 269 1.015474 10 C d 1
296 0.815738 11 C d 1 553 0.771146 25 H pz
267 -0.640286 10 C d -1 431 -0.610934 16 C d 1
348 0.572062 13 C d -1 451 0.467706 17 C d -1
556 -0.460085 25 H pz 264 -0.451833 10 C d 1
Vector 441 Occ=0.000000D+00 E= 4.005852D+00
MO Center= 3.3D-01, 1.9D+00, -2.1D-05, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 9.722181 2 C s 64 -8.083383 3 C s
172 -7.825838 7 C s 118 -7.760987 5 C s
91 7.023041 4 C s 145 6.803214 6 C s
174 -4.630857 7 C py 442 -4.559648 17 C s
66 4.321519 3 C py 147 4.311390 6 C py
Vector 442 Occ=0.000000D+00 E= 4.025330D+00
MO Center= 1.7D-01, -6.8D-01, 8.1D-05, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 8.408948 13 C s 253 8.194227 10 C s
442 -7.441367 17 C s 388 -6.297802 15 C s
280 -5.994102 11 C s 255 -5.767878 10 C py
415 4.787454 16 C s 282 4.722788 11 C py
172 4.562104 7 C s 444 -3.969133 17 C py
Vector 443 Occ=0.000000D+00 E= 4.044943D+00
MO Center= 8.4D-02, 1.8D+00, 4.9D-05, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 5.104092 8 C s 39 -4.462661 2 C py
255 -3.739088 10 C py 146 3.599339 6 C px
173 3.553023 7 C px 307 -3.072884 12 O s
419 -3.029142 16 C s 442 -3.007390 17 C s
338 2.871644 13 C s 174 -2.755481 7 C py
Vector 444 Occ=0.000000D+00 E= 4.047416D+00
MO Center= 7.8D-01, 4.2D+00, 1.7D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.828956 21 H pz 503 0.704777 20 H pz
516 -0.671095 21 H pz 506 -0.574492 20 H pz
523 0.368658 22 H pz 260 -0.352468 10 C pz
100 -0.338975 4 C d -1 152 -0.328133 6 C pz
287 0.321360 11 C pz 73 -0.294086 3 C d -1
Vector 445 Occ=0.000000D+00 E= 4.073538D+00
MO Center= -2.5D-03, 5.8D-01, -9.6D-06, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 4.644476 6 C s 37 3.958502 2 C s
174 -3.941397 7 C py 172 -3.397660 7 C s
95 -3.088047 4 C s 199 -2.846458 8 C s
255 2.823442 10 C py 442 2.809902 17 C s
226 -2.741270 9 O s 444 2.736145 17 C py
Vector 446 Occ=0.000000D+00 E= 4.087135D+00
MO Center= 5.6D-01, 3.9D+00, 1.1D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
503 0.850851 20 H pz 506 -0.785548 20 H pz
523 -0.589867 22 H pz 526 0.515251 22 H pz
513 -0.459944 21 H pz 78 0.423882 3 C d -1
516 0.419389 21 H pz 67 0.376756 3 C pz
73 -0.362985 3 C d -1 129 -0.331114 5 C d 1
Vector 447 Occ=0.000000D+00 E= 4.096597D+00
MO Center= 8.3D-02, -4.2D+00, 3.2D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
543 0.996406 24 H pz 546 -0.844907 24 H pz
533 0.563011 23 H pz 536 -0.434170 23 H pz
424 0.430433 16 C d -1 429 -0.412166 16 C d -1
418 0.316174 16 C pz 179 -0.304971 7 C pz
449 -0.287239 17 C pz 206 0.275624 8 C pz
Vector 448 Occ=0.000000D+00 E= 4.097623D+00
MO Center= -6.8D-01, 2.4D+00, -5.7D-05, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 10.083866 7 C s 64 8.814237 3 C s
145 -8.625383 6 C s 91 -7.459209 4 C s
37 -6.216681 2 C s 118 6.030556 5 C s
173 5.130029 7 C px 146 4.290279 6 C px
119 -3.655812 5 C px 38 -3.147323 2 C px
Vector 449 Occ=0.000000D+00 E= 4.105303D+00
MO Center= -4.6D-01, -8.7D-01, 2.6D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 6.089193 16 C s 442 -5.708912 17 C s
64 -4.830828 3 C s 91 4.809043 4 C s
253 4.418240 10 C s 388 -4.212867 15 C s
255 -4.045034 10 C py 172 -3.852379 7 C s
443 -3.836591 17 C px 37 3.579685 2 C s
Vector 450 Occ=0.000000D+00 E= 4.120172D+00
MO Center= 2.0D+00, 3.1D+00, 2.7D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
523 0.922514 22 H pz 526 -0.855961 22 H pz
513 -0.649361 21 H pz 516 0.646026 21 H pz
152 -0.610169 6 C pz 179 0.601261 7 C pz
121 0.560757 5 C pz 94 -0.493080 4 C pz
134 -0.467861 5 C d 1 44 -0.398138 2 C pz
Vector 451 Occ=0.000000D+00 E= 4.123856D+00
MO Center= 2.0D-01, -8.8D-02, -2.5D-05, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 4.379971 5 C s 334 4.069131 13 C s
146 -3.533043 6 C px 173 -3.529003 7 C px
253 -3.206832 10 C s 388 -3.204031 15 C s
172 -3.157977 7 C s 91 -2.650017 4 C s
199 2.451953 8 C s 226 -2.413472 9 O s
Vector 452 Occ=0.000000D+00 E= 4.147109D+00
MO Center= 2.1D-01, -7.3D-01, 5.2D-05, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 6.085770 11 C s 281 -5.868750 11 C px
253 -5.648451 10 C s 254 -5.651049 10 C px
145 -5.330932 6 C s 151 -4.006298 6 C py
201 4.024973 8 C py 173 3.911428 7 C px
146 3.717730 6 C px 95 3.124387 4 C s
Vector 453 Occ=0.000000D+00 E= 4.156192D+00
MO Center= 1.2D+00, -4.1D+00, 7.9D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 1.010496 23 H pz 536 -0.924609 23 H pz
260 -0.601672 10 C pz 543 -0.580626 24 H pz
546 0.566119 24 H pz 391 0.559240 15 C pz
287 0.551307 11 C pz 341 -0.491663 13 C pz
418 -0.458098 16 C pz 449 0.458000 17 C pz
Vector 454 Occ=0.000000D+00 E= 4.173221D+00
MO Center= 9.0D-02, 8.9D-02, 1.1D-04, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 9.644420 11 C s 253 -7.111800 10 C s
172 -6.201382 7 C s 254 -5.407944 10 C px
415 -5.160048 16 C s 37 4.888216 2 C s
281 -4.757007 11 C px 388 4.413253 15 C s
334 -3.715175 13 C s 335 3.321865 13 C px
Vector 455 Occ=0.000000D+00 E= 4.179877D+00
MO Center= -1.6D-01, 1.0D-01, 4.7D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 7.594172 10 C s 280 -7.306642 11 C s
200 -5.019049 8 C px 254 4.813334 10 C px
415 4.110868 16 C s 199 -4.048676 8 C s
281 3.935904 11 C px 388 -3.603509 15 C s
255 3.469684 10 C py 174 -3.176799 7 C py
Vector 456 Occ=0.000000D+00 E= 4.205252D+00
MO Center= -7.2D-01, 1.7D-01, 9.8D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.688271 2 C s 91 3.373724 4 C s
172 -3.282952 7 C s 442 -3.056036 17 C s
64 -3.021598 3 C s 118 -2.361701 5 C s
200 1.983448 8 C px 176 1.914697 7 C s
54 1.872573 2 C d 2 419 1.836287 16 C s
Vector 457 Occ=0.000000D+00 E= 4.219348D+00
MO Center= 3.4D-01, -3.3D-01, 2.8D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 6.598853 11 C s 253 -5.192489 10 C s
419 -5.121107 16 C s 334 -4.563201 13 C s
205 4.138383 8 C py 254 -3.903764 10 C px
258 -3.859918 10 C px 338 3.739862 13 C s
388 3.598576 15 C s 68 3.508156 3 C s
Vector 458 Occ=0.000000D+00 E= 4.238204D+00
MO Center= -8.7D-01, -7.0D-01, 5.2D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 10.633420 7 C s 145 -9.440095 6 C s
118 5.312041 5 C s 37 -5.277202 2 C s
253 5.057803 10 C s 442 -4.745672 17 C s
91 -4.443592 4 C s 64 3.842553 3 C s
173 3.126189 7 C px 199 -3.121181 8 C s
Vector 459 Occ=0.000000D+00 E= 4.250228D+00
MO Center= -2.9D-01, -3.5D-02, 2.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 -6.979995 7 C s 145 6.583538 6 C s
199 5.226949 8 C s 37 3.350338 2 C s
254 2.990352 10 C px 91 2.828862 4 C s
118 -2.762558 5 C s 205 -2.736703 8 C py
64 -2.601849 3 C s 282 2.584712 11 C py
Vector 460 Occ=0.000000D+00 E= 4.297259D+00
MO Center= 5.4D-01, -4.7D-01, 1.6D-05, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 5.831858 5 C s 145 -4.770230 6 C s
91 -4.489163 4 C s 334 -3.864600 13 C s
172 3.653369 7 C s 280 3.660314 11 C s
205 3.227348 8 C py 258 -3.140209 10 C px
388 2.873309 15 C s 95 -2.807118 4 C s
Vector 461 Occ=0.000000D+00 E= 4.329151D+00
MO Center= 2.1D-02, 3.5D-01, -2.8D-05, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 5.290421 10 C s 442 -4.622704 17 C s
334 4.217366 13 C s 280 -4.180980 11 C s
199 -4.158355 8 C s 118 -3.812558 5 C s
205 -3.519527 8 C py 388 -3.073051 15 C s
255 -2.996426 10 C py 91 2.892734 4 C s
Vector 462 Occ=0.000000D+00 E= 4.345170D+00
MO Center= -1.1D+00, 2.4D+00, 1.2D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 -5.286502 8 C s 95 5.141251 4 C s
172 4.762665 7 C s 118 4.268240 5 C s
69 -3.459885 3 C px 489 -2.871268 19 H s
14 2.817250 1 O s 253 2.809708 10 C s
145 -2.696978 6 C s 41 -2.588961 2 C s
Vector 463 Occ=0.000000D+00 E= 4.349481D+00
MO Center= -5.4D-01, -4.7D-01, 1.4D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 11.485744 10 C s 442 -8.067269 17 C s
172 -7.220595 7 C s 280 -6.961895 11 C s
37 4.433078 2 C s 145 4.070767 6 C s
178 -3.548815 7 C py 334 3.281088 13 C s
68 -3.200273 3 C s 259 -3.173577 10 C py
Vector 464 Occ=0.000000D+00 E= 4.370450D+00
MO Center= -1.3D-01, 3.2D-02, 1.7D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.972041 2 C s 307 4.255773 12 O s
281 -4.212393 11 C px 254 -2.928838 10 C px
280 -2.888693 11 C s 64 -2.782891 3 C s
334 2.718985 13 C s 118 -2.290938 5 C s
147 2.271309 6 C py 286 -2.195211 11 C py
Vector 465 Occ=0.000000D+00 E= 4.388473D+00
MO Center= -2.5D-01, -1.1D+00, 5.3D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 5.246928 16 C s 64 -4.665414 3 C s
118 -3.588734 5 C s 145 3.067836 6 C s
91 2.973564 4 C s 37 2.926717 2 C s
420 2.809836 16 C px 446 2.631097 17 C s
442 -2.557320 17 C s 205 2.328520 8 C py
Vector 466 Occ=0.000000D+00 E= 4.398369D+00
MO Center= -1.3D-01, 1.2D+00, 1.4D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 4.175933 4 C s 64 4.146428 3 C s
68 -3.856887 3 C s 120 -3.424540 5 C py
122 3.190889 5 C s 146 -3.005967 6 C px
199 2.688776 8 C s 258 2.679334 10 C px
172 -2.456265 7 C s 69 -2.404384 3 C px
Vector 467 Occ=0.000000D+00 E= 4.422044D+00
MO Center= -1.0D-01, 1.5D+00, 2.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 6.409673 5 C s 253 -6.238497 10 C s
37 -4.943360 2 C s 64 4.917836 3 C s
91 -4.840229 4 C s 145 -4.620454 6 C s
39 -4.123789 2 C py 442 4.044807 17 C s
120 3.704377 5 C py 65 -3.532063 3 C px
Vector 468 Occ=0.000000D+00 E= 4.441446D+00
MO Center= 1.7D-01, -8.9D-01, 1.5D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.421527 6 C px 173 2.716019 7 C px
336 -2.395413 13 C py 389 -2.373061 15 C px
416 -2.300115 16 C px 174 -2.157101 7 C py
270 2.142358 10 C d 2 338 -2.092677 13 C s
95 -2.070794 4 C s 37 2.020786 2 C s
Vector 469 Occ=0.000000D+00 E= 4.464104D+00
MO Center= 2.9D-01, 1.7D+00, 1.1D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.480026 2 C py 118 -5.385293 5 C s
145 4.944600 6 C s 37 -4.736493 2 C s
172 4.692260 7 C s 68 -4.550453 3 C s
173 -4.349971 7 C px 253 -3.952784 10 C s
177 -3.725626 7 C px 442 3.522600 17 C s
Vector 470 Occ=0.000000D+00 E= 4.477194D+00
MO Center= 3.6D-01, -2.0D+00, 1.4D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 6.008315 16 C px 444 -5.330309 17 C py
91 -5.062144 4 C s 389 4.559822 15 C px
336 4.527768 13 C py 172 4.074079 7 C s
254 -4.029338 10 C px 281 -3.839269 11 C px
118 3.475337 5 C s 390 3.343101 15 C py
Vector 471 Occ=0.000000D+00 E= 4.489953D+00
MO Center= 2.4D-01, -7.7D-01, 2.2D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 5.993707 7 C py 39 5.909078 2 C py
254 5.931110 10 C px 444 5.820808 17 C py
415 5.407229 16 C s 91 -5.355488 4 C s
173 -4.756500 7 C px 95 4.719653 4 C s
37 -4.591651 2 C s 65 4.544892 3 C px
Vector 472 Occ=0.000000D+00 E= 4.499924D+00
MO Center= 2.0D-01, 6.3D-02, 1.6D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 -5.472238 17 C s 95 5.442362 4 C s
255 -5.196882 10 C py 388 -5.076954 15 C s
64 5.026750 3 C s 173 4.661947 7 C px
415 4.589382 16 C s 280 4.529768 11 C s
91 -4.445417 4 C s 254 -4.400613 10 C px
Vector 473 Occ=0.000000D+00 E= 4.523222D+00
MO Center= 1.4D-01, -1.6D-01, 2.0D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 6.456306 7 C px 146 6.039141 6 C px
120 4.463615 5 C py 39 -4.337234 2 C py
174 -3.918187 7 C py 92 -3.766648 4 C px
200 -3.640679 8 C px 65 -3.525464 3 C px
442 3.510048 17 C s 388 3.345899 15 C s
Vector 474 Occ=0.000000D+00 E= 4.612860D+00
MO Center= 5.5D-01, -1.7D-01, -3.9D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 4.934704 15 C s 95 4.708854 4 C s
91 -3.579946 4 C s 185 -3.394150 7 C d -2
416 -2.587863 16 C px 149 -2.506821 6 C s
150 -2.425060 6 C px 415 -2.427882 16 C s
54 2.371894 2 C d 2 158 -2.291065 6 C d -2
Vector 475 Occ=0.000000D+00 E= 4.680697D+00
MO Center= 3.3D-01, 1.3D+00, -3.2D-05, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 5.144971 11 C s 415 -3.841424 16 C s
145 3.578438 6 C s 172 -3.500877 7 C s
388 3.494672 15 C s 508 3.242871 21 H s
253 -3.148811 10 C s 37 3.042665 2 C s
104 -2.671289 4 C d -2 135 2.313311 5 C d 2
Vector 476 Occ=0.000000D+00 E= 4.696366D+00
MO Center= 3.8D-01, -1.1D+00, 5.9D-05, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 -3.568676 7 C px 145 3.529995 6 C s
146 -3.526211 6 C px 172 -3.136675 7 C s
151 2.628125 6 C py 91 2.542043 4 C s
286 2.553748 11 C py 415 -2.409431 16 C s
257 2.268620 10 C s 176 -2.177088 7 C s
Vector 477 Occ=0.000000D+00 E= 4.818254D+00
MO Center= 5.6D-01, 9.3D-01, 6.5D-05, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 3.867107 10 C s 388 -3.794756 15 C s
307 -2.650938 12 O s 95 2.616313 4 C s
91 -2.497260 4 C s 280 -2.189735 11 C s
172 2.175671 7 C s 151 -2.155172 6 C py
97 -2.052579 4 C py 281 2.018098 11 C px
Vector 478 Occ=0.000000D+00 E= 4.857626D+00
MO Center= 1.5D-02, 2.1D+00, -9.9D-06, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.467399 3 C s 118 -3.249897 5 C s
498 -2.812430 20 H s 253 2.668388 10 C s
151 2.547541 6 C py 280 -2.464348 11 C s
286 2.205360 11 C py 178 2.043962 7 C py
43 -2.021695 2 C py 257 1.992489 10 C s
Vector 479 Occ=0.000000D+00 E= 4.893722D+00
MO Center= 2.3D-02, -1.9D+00, 1.8D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 4.111792 16 C s 538 -3.156369 24 H s
307 2.843965 12 O s 432 -2.185216 16 C d 2
176 1.914649 7 C s 428 1.894296 16 C d -2
419 1.837279 16 C s 266 -1.800096 10 C d -2
118 -1.720325 5 C s 401 1.695661 15 C d -2
Vector 480 Occ=0.000000D+00 E= 4.952083D+00
MO Center= 6.8D-01, 6.8D-01, 7.4D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 5.511857 11 C py 257 4.816267 10 C s
176 -4.781280 7 C s 95 4.313668 4 C s
149 -4.177896 6 C s 151 4.120850 6 C py
41 -3.718440 2 C s 205 2.816729 8 C py
177 2.754449 7 C px 43 -2.681583 2 C py
Vector 481 Occ=0.000000D+00 E= 5.085202D+00
MO Center= 5.6D-01, -1.8D+00, 1.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 2.779316 7 C s 419 2.528832 16 C s
286 -2.415846 11 C py 393 2.118077 15 C px
199 2.078843 8 C s 338 -1.984211 13 C s
340 1.990852 13 C py 284 -1.959144 11 C s
95 1.909130 4 C s 124 -1.903737 5 C py
Vector 482 Occ=0.000000D+00 E= 5.141049D+00
MO Center= -1.7D+00, 2.2D+00, -5.3D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.419741 1 O pz 5 -1.133526 1 O pz
44 -1.117673 2 C pz 13 -1.031586 1 O pz
179 0.779022 7 C pz 306 -0.696290 12 O pz
17 0.611555 1 O pz 310 0.572067 12 O pz
302 0.552370 12 O pz 71 0.505859 3 C pz
Vector 483 Occ=0.000000D+00 E= 5.159439D+00
MO Center= 8.1D-01, 6.2D-01, -3.4D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 1.419130 12 O pz 302 -1.116742 12 O pz
179 1.103727 7 C pz 310 -1.092540 12 O pz
152 -0.884347 6 C pz 44 -0.745069 2 C pz
9 0.718800 1 O pz 314 0.677855 12 O pz
5 -0.569919 1 O pz 287 -0.518844 11 C pz
Vector 484 Occ=0.000000D+00 E= 5.180451D+00
MO Center= 5.1D-01, 3.5D+00, 2.0D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.787638 3 C py 64 1.756184 3 C s
115 1.729471 5 C px 69 -1.698610 3 C px
145 -1.637924 6 C s 123 -1.612554 5 C px
95 1.497609 4 C s 62 -1.442511 3 C py
173 1.436253 7 C px 61 1.384652 3 C px
Vector 485 Occ=0.000000D+00 E= 5.183207D+00
MO Center= -2.2D+00, -2.6D+00, 7.1D-04, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
468 1.560092 18 O pz 449 -1.294094 17 C pz
464 -1.245499 18 O pz 260 1.198947 10 C pz
472 -1.124487 18 O pz 476 0.652929 18 O pz
422 0.576415 16 C pz 287 -0.405484 11 C pz
445 0.389628 17 C pz 256 -0.359000 10 C pz
Vector 486 Occ=0.000000D+00 E= 5.186826D+00
MO Center= 5.9D-01, 3.3D-01, 1.1D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 2.150320 10 C px 393 1.855725 15 C px
91 -1.781394 4 C s 340 1.781942 13 C py
149 -1.647261 6 C s 170 1.606539 7 C py
197 1.595306 8 C py 280 -1.595863 11 C s
444 1.556414 17 C py 281 1.539445 11 C px
Vector 487 Occ=0.000000D+00 E= 5.232620D+00
MO Center= -2.4D+00, 6.9D-02, 1.4D-04, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.600801 9 O pz 221 -1.274972 9 O pz
206 -1.111855 8 C pz 229 -1.110150 9 O pz
233 0.745703 9 O pz 179 0.571728 7 C pz
260 0.449787 10 C pz 202 0.380118 8 C pz
256 -0.270889 10 C pz 175 -0.269410 7 C pz
Vector 488 Occ=0.000000D+00 E= 5.233112D+00
MO Center= 1.3D+00, 1.3D+00, 1.6D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 4.683266 4 C s 118 3.944186 5 C s
91 -3.575988 4 C s 64 2.456289 3 C s
147 -1.892362 6 C py 393 -1.872234 15 C px
420 -1.836986 16 C px 392 1.667820 15 C s
43 -1.656262 2 C py 97 -1.650259 4 C py
Vector 489 Occ=0.000000D+00 E= 5.249741D+00
MO Center= 6.1D-01, -2.1D+00, 1.7D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 3.301322 5 C s 176 2.382525 7 C s
257 -2.258163 10 C s 91 -2.208818 4 C s
415 -2.159720 16 C s 388 1.932369 15 C s
64 1.911002 3 C s 147 -1.874092 6 C py
421 1.599821 16 C py 338 -1.545843 13 C s
Vector 490 Occ=0.000000D+00 E= 5.296168D+00
MO Center= 3.0D+00, -1.9D+00, -4.5D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
341 1.566653 13 C pz 360 -1.559552 14 O pz
287 -1.415493 11 C pz 356 1.243353 14 O pz
364 1.082566 14 O pz 260 0.909740 10 C pz
395 -0.824435 15 C pz 368 -0.760852 14 O pz
449 -0.649939 17 C pz 422 0.558524 16 C pz
Vector 491 Occ=0.000000D+00 E= 5.344929D+00
MO Center= 4.3D-01, -1.4D+00, 8.0D-05, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 2.817825 17 C py 266 -2.197144 10 C d -2
412 -2.120800 16 C px 251 1.838465 10 C py
385 -1.840164 15 C px 293 -1.601948 11 C d -2
332 -1.543673 13 C py 455 1.456960 17 C d -2
282 1.383169 11 C py 413 1.339137 16 C py
Vector 492 Occ=0.000000D+00 E= 5.392434D+00
MO Center= 8.2D-02, 1.8D+00, 4.2D-06, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.838786 2 C py 116 -2.427669 5 C py
61 2.120169 3 C px 88 2.034563 4 C px
185 -2.043188 7 C d -2 201 2.022170 8 C py
170 1.765998 7 C py 158 -1.654204 6 C d -2
142 -1.609478 6 C px 50 1.508012 2 C d -2
Vector 493 Occ=0.000000D+00 E= 5.555818D+00
MO Center= 1.3D+00, -1.3D+00, -2.2D-04, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 -3.656302 10 C py 145 3.352826 6 C s
282 3.256108 11 C py 419 -3.152005 16 C s
336 2.978907 13 C py 338 2.963038 13 C s
118 -2.853342 5 C s 199 2.676853 8 C s
280 -2.578196 11 C s 201 -2.521955 8 C py
Vector 494 Occ=0.000000D+00 E= 5.653837D+00
MO Center= -9.0D-01, 2.5D-01, -9.1D-05, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 5.836389 7 C px 201 5.756024 8 C py
254 -5.284012 10 C px 146 4.474601 6 C px
280 4.033679 11 C s 281 -3.956564 11 C px
145 -3.664313 6 C s 189 2.512668 7 C d 2
336 2.484678 13 C py 174 2.345564 7 C py
Vector 495 Occ=0.000000D+00 E= 5.749362D+00
MO Center= -1.6D+00, -7.8D-02, 2.3D-05, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 6.833125 4 C s 43 -3.671822 2 C py
254 -3.681738 10 C px 281 -3.570234 11 C px
444 -2.966323 17 C py 420 -2.884944 16 C px
393 -2.784114 15 C px 338 2.748413 13 C s
174 2.700743 7 C py 37 -2.628911 2 C s
Vector 496 Occ=0.000000D+00 E= 5.792516D+00
MO Center= 4.6D-01, -6.6D-01, -1.8D-05, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.013405 11 C px 254 3.324723 10 C px
307 -3.026948 12 O s 336 -2.573408 13 C py
253 2.305067 10 C s 146 1.970260 6 C px
469 1.713391 18 O s 444 1.607783 17 C py
270 1.569609 10 C d 2 297 -1.514089 11 C d 2
Vector 497 Occ=0.000000D+00 E= 5.805930D+00
MO Center= -1.6D+00, 2.1D-01, -6.2D-05, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 2.583979 11 C px 255 2.566184 10 C py
10 2.407650 1 O s 442 1.893869 17 C s
469 -1.888583 18 O s 444 1.866455 17 C py
37 -1.763574 2 C s 16 1.726539 1 O py
286 1.629083 11 C py 336 -1.614838 13 C py
Vector 498 Occ=0.000000D+00 E= 6.182409D+00
MO Center= 2.1D+00, -1.5D+00, -2.9D-04, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 3.607762 14 O s 286 -2.523500 11 C py
95 -2.156927 4 C s 331 -2.059383 13 C px
358 -1.762828 14 O px 351 -1.671360 13 C d 2
149 1.617165 6 C s 307 -1.489908 12 O s
334 -1.459805 13 C s 253 1.434712 10 C s
Vector 499 Occ=0.000000D+00 E= 6.277184D+00
MO Center= -2.1D+00, 9.2D-02, 8.6D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 3.965638 9 O s 95 -3.075853 4 C s
196 2.605109 8 C px 199 -2.114000 8 C s
223 1.848740 9 O px 43 1.739980 2 C py
307 -1.663399 12 O s 200 1.453034 8 C px
281 1.355457 11 C px 203 1.333530 8 C s
Vector 500 Occ=0.000000D+00 E= 6.295191D+00
MO Center= -1.1D+00, 1.4D+00, -3.3D-04, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.392712 2 C d 2 173 -2.169154 7 C px
226 2.110803 9 O s 37 -2.020689 2 C s
185 -2.017320 7 C d -2 39 1.910314 2 C py
200 1.752249 8 C px 176 -1.672205 7 C s
361 -1.561694 14 O s 498 1.506129 20 H s
Vector 501 Occ=0.000000D+00 E= 6.321730D+00
MO Center= -1.7D+00, -2.0D+00, 5.0D-04, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 3.624085 17 C s 255 3.067315 10 C py
226 -2.948401 9 O s 459 -2.626117 17 C d 2
200 -2.516154 8 C px 254 2.433483 10 C px
444 2.445286 17 C py 266 -2.207879 10 C d -2
361 -1.889731 14 O s 174 -1.827641 7 C py
Vector 502 Occ=0.000000D+00 E= 6.374195D+00
MO Center= 6.4D-01, 3.8D-01, -2.4D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 -3.360812 7 C py 37 3.105781 2 C s
118 -2.785738 5 C s 147 2.425660 6 C py
255 -2.426611 10 C py 442 -2.206025 17 C s
39 -2.189491 2 C py 173 2.033116 7 C px
253 2.040888 10 C s 172 -1.964141 7 C s
Vector 503 Occ=0.000000D+00 E= 6.966588D+00
MO Center= -2.4D+00, 7.2D-02, 1.1D-04, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 1.109902 9 O d -1 240 -0.583506 9 O d -1
179 0.431319 7 C pz 260 -0.422679 10 C pz
213 0.304775 8 C d -1 449 0.305355 17 C pz
44 -0.300856 2 C pz 287 0.235728 11 C pz
152 -0.229347 6 C pz 316 -0.152089 12 O d -1
Vector 504 Occ=0.000000D+00 E= 6.993368D+00
MO Center= -2.3D+00, 2.6D+00, -5.7D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.112676 1 O d -1 24 -0.683268 1 O d -1
51 0.303384 2 C d -1 496 0.256044 19 H pz
318 -0.239795 12 O d 1 13 -0.214785 1 O pz
179 -0.186089 7 C pz 323 0.143052 12 O d 1
80 -0.142102 3 C d 1 21 -0.125530 1 O d 1
Vector 505 Occ=0.000000D+00 E= 7.021833D+00
MO Center= 1.1D+00, -2.2D+00, -3.2D-05, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 0.875528 14 O d -1 478 0.681563 18 O d -1
375 -0.450556 14 O d -1 483 -0.411493 18 O d -1
348 0.223463 13 C d -1 556 -0.162637 25 H pz
480 0.143190 18 O d 1 456 0.138306 17 C d -1
372 0.136748 14 O d 1 472 0.135354 18 O pz
Vector 506 Occ=0.000000D+00 E= 7.035188D+00
MO Center= 2.6D-01, -1.7D+00, 9.7D-05, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 0.751703 18 O d -1 370 -0.649119 14 O d -1
318 0.513973 12 O d 1 483 -0.460860 18 O d -1
375 0.340161 14 O d -1 323 -0.324462 12 O d 1
456 0.216399 17 C d -1 348 -0.202994 13 C d -1
310 -0.192414 12 O pz 159 -0.185091 6 C d -1
Vector 507 Occ=0.000000D+00 E= 7.054956D+00
MO Center= -2.3D+00, 2.5D+00, -5.5D-04, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.115801 1 O d 1 26 -0.743519 1 O d 1
53 -0.437330 2 C d 1 13 0.341127 1 O pz
179 0.168776 7 C pz 186 -0.166130 7 C d -1
316 0.151096 12 O d -1 78 0.146147 3 C d -1
478 0.145876 18 O d -1 188 0.142949 7 C d 1
Vector 508 Occ=0.000000D+00 E= 7.063128D+00
MO Center= 7.8D-01, -2.9D-01, -1.5D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 0.943647 12 O d 1 323 -0.615885 12 O d 1
478 -0.443654 18 O d -1 310 -0.384507 12 O pz
294 0.294035 11 C d -1 159 -0.283917 6 C d -1
483 0.280318 18 O d -1 372 0.235048 14 O d 1
267 -0.222254 10 C d -1 370 0.222204 14 O d -1
Vector 509 Occ=0.000000D+00 E= 7.078104D+00
MO Center= -2.4D+00, 9.9D-02, 1.0D-04, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 2.952274 4 C s 199 -2.760498 8 C s
37 2.400536 2 C s 200 -2.378128 8 C px
253 2.379206 10 C s 174 -1.902130 7 C py
442 1.826874 17 C s 255 1.732886 10 C py
172 1.653729 7 C s 280 -1.450384 11 C s
Vector 510 Occ=0.000000D+00 E= 7.089157D+00
MO Center= -2.2D+00, -2.5D+00, 7.2D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
480 1.108057 18 O d 1 485 -0.727103 18 O d 1
458 -0.424544 17 C d 1 472 0.313831 18 O pz
478 -0.232412 18 O d -1 316 -0.196385 12 O d -1
483 0.159627 18 O d -1 269 0.153313 10 C d 1
429 -0.153418 16 C d -1 260 0.145687 10 C pz
Vector 511 Occ=0.000000D+00 E= 7.128675D+00
MO Center= 3.1D+00, -1.9D+00, -4.8D-04, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 5.363427 11 C s 253 -3.958814 10 C s
388 3.785836 15 C s 254 -3.311873 10 C px
415 -3.134860 16 C s 281 -2.758275 11 C px
335 2.378261 13 C px 361 -1.872828 14 O s
443 1.736877 17 C px 334 -1.636888 13 C s
Vector 512 Occ=0.000000D+00 E= 7.176306D+00
MO Center= 1.6D+00, -1.4D-01, -2.8D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 1.040298 12 O d -1 321 -0.778375 12 O d -1
372 -0.385653 14 O d 1 161 -0.361730 6 C d 1
296 0.323038 11 C d 1 269 0.247876 10 C d 1
188 -0.245207 7 C d 1 377 0.243232 14 O d 1
159 -0.222486 6 C d -1 213 0.212906 8 C d -1
Vector 513 Occ=0.000000D+00 E= 7.216599D+00
MO Center= -2.3D+00, 4.7D-02, 9.8D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 1.132935 9 O d 1 242 -0.839603 9 O d 1
215 -0.612035 8 C d 1 229 0.528160 9 O pz
267 -0.296208 10 C d -1 186 0.292319 7 C d -1
318 0.197314 12 O d 1 198 -0.182607 8 C pz
269 0.169299 10 C d 1 456 -0.165705 17 C d -1
Vector 514 Occ=0.000000D+00 E= 7.252724D+00
MO Center= 1.6D+00, 1.3D-01, -2.9D-04, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 6.447798 6 C s 280 5.425026 11 C s
172 -4.586168 7 C s 253 -3.986432 10 C s
173 -2.534809 7 C px 146 -2.317066 6 C px
118 -1.999270 5 C s 91 1.886709 4 C s
254 -1.863402 10 C px 307 -1.690909 12 O s
Vector 515 Occ=0.000000D+00 E= 7.278232D+00
MO Center= -2.4D+00, 2.6D+00, -5.6D-04, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.856536 2 C s 172 -4.017603 7 C s
64 -3.754932 3 C s 10 -3.655427 1 O s
118 -2.407019 5 C s 95 2.190579 4 C s
145 2.143888 6 C s 91 2.087112 4 C s
205 1.686127 8 C py 488 1.621957 19 H s
Vector 516 Occ=0.000000D+00 E= 7.279123D+00
MO Center= 2.9D+00, -1.6D+00, -4.3D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 1.059479 14 O d 1 377 -0.771528 14 O d 1
350 -0.554470 13 C d 1 364 -0.458406 14 O pz
316 0.420754 12 O d -1 321 -0.353794 12 O d -1
294 -0.305228 11 C d -1 296 0.232965 11 C d 1
267 0.189403 10 C d -1 333 0.178875 13 C pz
Vector 517 Occ=0.000000D+00 E= 7.318642D+00
MO Center= -2.3D+00, -2.5D+00, 7.0D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 6.545999 17 C s 253 -3.481508 10 C s
469 -3.477580 18 O s 415 -3.352410 16 C s
205 -1.793894 8 C py 548 1.641142 25 H s
37 -1.613046 2 C s 470 -1.555106 18 O px
419 1.382612 16 C s 473 -1.353359 18 O s
Vector 518 Occ=0.000000D+00 E= 7.414903D+00
MO Center= -2.5D+00, 4.7D-01, 2.1D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 5.449473 8 C s 226 -3.042699 9 O s
227 -1.993202 9 O px 230 -1.981357 9 O s
253 -1.609010 10 C s 172 -1.522898 7 C s
442 -1.215728 17 C s 37 -1.157823 2 C s
10 1.054188 1 O s 255 -1.055071 10 C py
Vector 519 Occ=0.000000D+00 E= 7.440611D+00
MO Center= -2.2D+00, 1.1D+00, -2.4D-04, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.260685 8 C s 95 -1.356205 4 C s
174 1.337771 7 C py 173 1.316734 7 C px
50 1.266986 2 C d -2 12 1.090772 1 O py
14 -1.036704 1 O s 226 -1.007156 9 O s
258 -1.000051 10 C px 145 -0.948030 6 C s
Vector 520 Occ=0.000000D+00 E= 7.458303D+00
MO Center= -7.6D-01, -1.1D+00, 8.2D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 3.418455 8 C s 172 -1.650985 7 C s
255 -1.609684 10 C py 334 1.405908 13 C s
254 1.307972 10 C px 95 -1.289452 4 C s
145 1.235090 6 C s 253 -1.119140 10 C s
443 -1.050491 17 C px 473 -1.032676 18 O s
Vector 521 Occ=0.000000D+00 E= 7.496064D+00
MO Center= 1.2D-01, -8.6D-01, -1.6D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 4.949777 13 C s 442 -2.898371 17 C s
361 -2.478045 14 O s 255 -1.905423 10 C py
388 -1.672804 15 C s 415 1.585551 16 C s
362 1.550556 14 O px 281 -1.381851 11 C px
212 -1.361619 8 C d -2 365 -1.324665 14 O s
Vector 522 Occ=0.000000D+00 E= 7.502256D+00
MO Center= 3.7D-01, -1.2D+00, -1.1D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 4.632476 13 C s 361 -2.362015 14 O s
388 -1.704824 15 C s 173 -1.576067 7 C px
286 1.552751 11 C py 362 1.518201 14 O px
95 1.495653 4 C s 280 -1.358648 11 C s
415 1.349278 16 C s 442 -1.297984 17 C s
Vector 523 Occ=0.000000D+00 E= 7.517499D+00
MO Center= 1.4D+00, -1.9D+00, -1.5D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 2.010937 6 C s 151 -1.638730 6 C py
420 -1.613317 16 C px 340 -1.605126 13 C py
419 -1.442270 16 C s 347 1.385398 13 C d -2
338 1.310498 13 C s 393 -1.287469 15 C px
446 -1.271346 17 C s 280 1.097801 11 C s
Vector 524 Occ=0.000000D+00 E= 7.616700D+00
MO Center= -2.4D+00, 2.6D+00, -5.5D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
488 -2.372377 19 H s 64 2.345872 3 C s
39 -2.106090 2 C py 145 -1.975883 6 C s
12 1.887634 1 O py 38 -1.778930 2 C px
419 1.780678 16 C s 14 -1.712364 1 O s
338 -1.689327 13 C s 11 -1.656805 1 O px
Vector 525 Occ=0.000000D+00 E= 7.663481D+00
MO Center= -2.2D+00, -2.5D+00, 7.0D-04, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.092386 4 C s 280 2.605331 11 C s
548 2.290813 25 H s 254 -2.277217 10 C px
415 -2.232775 16 C s 444 -2.073912 17 C py
443 1.982465 17 C px 471 1.930892 18 O py
420 -1.847567 16 C px 473 1.769407 18 O s
Vector 526 Occ=0.000000D+00 E= 7.731399D+00
MO Center= 1.5D+00, 1.1D-01, -2.7D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 4.271703 11 C s 253 -3.332816 10 C s
145 3.209958 6 C s 254 -3.120998 10 C px
281 -2.983288 11 C px 307 -2.513569 12 O s
158 -1.468826 6 C d -2 297 1.413003 11 C d 2
309 -1.402923 12 O py 172 -1.381017 7 C s
Vector 527 Occ=0.000000D+00 E= 7.782396D+00
MO Center= 1.6D+00, 7.9D-02, -2.9D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -4.428889 11 C px 146 4.336567 6 C px
173 3.984048 7 C px 309 -3.843456 12 O py
254 -3.810491 10 C px 201 2.916281 8 C py
172 2.673917 7 C s 253 -2.263325 10 C s
282 -2.183867 11 C py 145 -1.991183 6 C s
Vector 528 Occ=0.000000D+00 E= 2.377097D+01
MO Center= 4.3D-01, 1.3D+00, 1.9D-05, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.071020 8 C s 172 -1.517618 7 C s
253 -1.516248 10 C s 340 1.045088 13 C py
338 -0.975437 13 C s 419 0.913895 16 C s
83 -0.902471 4 C s 122 -0.869968 5 C s
393 0.851432 15 C px 82 0.829483 4 C s
Vector 529 Occ=0.000000D+00 E= 2.393918D+01
MO Center= 3.0D-01, -1.0D+00, 1.3D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -1.856568 11 C py 176 1.796107 7 C s
257 -1.586814 10 C s 151 -1.530454 6 C py
41 1.432779 2 C s 338 -1.062937 13 C s
380 -1.024386 15 C s 254 0.967848 10 C px
149 0.962765 6 C s 407 -0.961869 16 C s
Vector 530 Occ=0.000000D+00 E= 2.409503D+01
MO Center= -3.9D-01, 8.2D-01, -3.0D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 1.310946 8 C px 164 -1.132394 7 C s
191 1.063692 8 C s 255 -1.057284 10 C py
163 1.029060 7 C s 226 0.993208 9 O s
190 -0.963519 8 C s 442 -0.947088 17 C s
29 0.833604 2 C s 245 -0.809814 10 C s
Vector 531 Occ=0.000000D+00 E= 2.414368D+01
MO Center= 3.7D-01, 2.9D+00, 8.7D-07, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.486534 3 C s 55 -1.347829 3 C s
110 -1.087878 5 C s 145 1.077825 6 C s
109 0.986391 5 C s 137 0.944557 6 C s
136 -0.854306 6 C s 254 0.767394 10 C px
29 -0.714197 2 C s 173 -0.707272 7 C px
Vector 532 Occ=0.000000D+00 E= 2.416242D+01
MO Center= 2.7D-01, -8.6D-01, 8.7D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 1.184537 17 C s 433 -1.072306 17 C s
176 -1.057044 7 C s 326 1.041556 13 C s
257 0.978968 10 C s 37 -0.949838 2 C s
325 -0.943682 13 C s 83 0.808239 4 C s
245 -0.783593 10 C s 178 0.747492 7 C py
Vector 533 Occ=0.000000D+00 E= 2.417992D+01
MO Center= 8.1D-01, -8.6D-01, -3.5D-05, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 1.451395 11 C s 326 -1.192503 13 C s
272 1.152045 11 C s 325 1.079221 13 C s
253 -1.053613 10 C s 271 -1.042206 11 C s
254 -0.986273 10 C px 146 0.823445 6 C px
281 -0.771324 11 C px 335 0.759090 13 C px
Vector 534 Occ=0.000000D+00 E= 2.421474D+01
MO Center= 6.9D-01, 1.2D+00, 7.6D-05, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.185936 4 C s 110 -1.049452 5 C s
83 1.026230 4 C s 109 0.949665 5 C s
82 -0.927916 4 C s 380 0.773641 15 C s
173 -0.746454 7 C px 379 -0.701164 15 C s
146 -0.696705 6 C px 119 0.689500 5 C px
Vector 535 Occ=0.000000D+00 E= 2.425000D+01
MO Center= 3.8D-01, -1.8D+00, 1.1D-04, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
407 1.261450 16 C s 406 -1.140981 16 C s
380 -1.128641 15 C s 379 1.021666 15 C s
255 -0.945927 10 C py 282 0.933228 11 C py
335 -0.928365 13 C px 443 -0.865317 17 C px
174 -0.702043 7 C py 245 0.686125 10 C s
Vector 536 Occ=0.000000D+00 E= 2.427426D+01
MO Center= 2.0D-01, 2.4D-01, 4.3D-05, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 1.777498 8 C s 164 -0.992414 7 C s
163 0.893584 7 C s 407 0.882135 16 C s
172 -0.854265 7 C s 255 -0.838849 10 C py
406 -0.796128 16 C s 56 0.785226 3 C s
83 0.782997 4 C s 174 0.785374 7 C py
Vector 537 Occ=0.000000D+00 E= 2.435096D+01
MO Center= 1.2D-01, 1.7D+00, -5.1D-05, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.352084 2 C s 28 -1.210258 2 C s
110 -1.143858 5 C s 109 1.027315 5 C s
33 -0.904720 2 C s 137 -0.887207 6 C s
281 -0.849728 11 C px 95 -0.802819 4 C s
136 0.794501 6 C s 114 0.738163 5 C s
Vector 538 Occ=0.000000D+00 E= 2.439377D+01
MO Center= 2.0D-01, -1.2D+00, 6.8D-05, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 1.155144 7 C s 434 1.151433 17 C s
245 1.094080 10 C s 257 -1.092075 10 C s
433 -1.031291 17 C s 326 -1.023610 13 C s
244 -0.981400 10 C s 205 -0.960411 8 C py
325 0.917680 13 C s 286 -0.765246 11 C py
Vector 539 Occ=0.000000D+00 E= 2.443221D+01
MO Center= 2.9D-01, -2.5D-01, -6.5D-05, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.515115 4 C s 272 1.339063 11 C s
280 1.240045 11 C s 271 -1.197654 11 C s
174 -1.101772 7 C py 146 1.078434 6 C px
191 -1.017654 8 C s 254 -0.979334 10 C px
205 -0.927623 8 C py 190 0.908696 8 C s
Vector 540 Occ=0.000000D+00 E= 2.447158D+01
MO Center= -3.7D-01, -4.1D-01, 1.8D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 1.551537 8 C s 190 -1.382965 8 C s
255 -1.250509 10 C py 145 -1.192231 6 C s
281 -1.140145 11 C px 195 -1.042063 8 C s
442 -0.943363 17 C s 266 -0.916387 10 C d -2
307 0.841350 12 O s 245 0.830340 10 C s
Vector 541 Occ=0.000000D+00 E= 5.014958D+01
MO Center= -2.4D+00, 2.7D+00, -5.8D-04, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -2.340809 1 O s 1 2.236115 1 O s
38 -1.454346 2 C px 145 -1.238649 6 C s
10 -1.178304 1 O s 173 1.077418 7 C px
64 1.013786 3 C s 91 -0.990074 4 C s
174 0.929860 7 C py 199 0.749118 8 C s
Vector 542 Occ=0.000000D+00 E= 5.018612D+01
MO Center= -2.2D+00, -2.4D+00, 6.8D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
461 -2.255143 18 O s 460 2.154613 18 O s
443 -1.370723 17 C px 469 -1.118618 18 O s
280 -1.074318 11 C s 255 -0.924912 10 C py
415 0.914708 16 C s 388 -0.864000 15 C s
254 0.857829 10 C px 199 0.679827 8 C s
Vector 543 Occ=0.000000D+00 E= 5.021671D+01
MO Center= 4.2D-01, -5.5D-02, -1.4D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 -1.909035 12 O s 298 1.820724 12 O s
199 1.538931 8 C s 307 -1.306007 12 O s
218 -1.180605 9 O s 217 1.128596 9 O s
311 -1.043181 12 O s 254 0.892961 10 C px
147 -0.821026 6 C py 281 0.706628 11 C px
Vector 544 Occ=0.000000D+00 E= 5.029519D+01
MO Center= 1.4D+00, -1.3D+00, -2.8D-04, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 -1.898175 14 O s 352 1.814149 14 O s
280 1.725535 11 C s 253 -1.589882 10 C s
200 1.269201 8 C px 218 1.260719 9 O s
335 1.232199 13 C px 217 -1.202942 9 O s
388 1.099925 15 C s 415 -1.038500 16 C s
Vector 545 Occ=0.000000D+00 E= 5.031311D+01
MO Center= 3.8D-01, -5.1D-01, -1.8D-04, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.520612 9 O s 217 -1.450343 9 O s
200 1.441972 8 C px 255 -1.351893 10 C py
353 1.291592 14 O s 145 1.282619 6 C s
299 -1.249682 12 O s 352 -1.233912 14 O s
298 1.189210 12 O s 282 1.028964 11 C py
center of mass
--------------
x = 0.00132387 y = -0.02357808 z = -0.00000435
moments of inertia (a.u.)
------------------
4976.476948458723 439.079044005152 0.175137005677
439.079044005152 2511.379821213605 0.237736544055
0.175137005677 0.237736544055 7487.856560590465
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -1.662193 -0.809421 -0.809421 -0.043351
1 0 1 0 2.570195 1.294579 1.294579 -0.018963
1 0 0 1 0.001147 -0.000443 -0.000443 0.002033
2 2 0 0 -109.833639 -708.316163 -708.316163 1306.798687
2 1 1 0 11.274984 111.986800 111.986800 -212.698615
2 1 0 1 -0.000125 0.046535 0.046535 -0.093196
2 0 2 0 -79.309119 -1385.614435 -1385.614435 2691.919752
2 0 1 1 -0.002823 0.062728 0.062728 -0.128279
2 0 0 2 -80.777418 -40.388738 -40.388738 0.000058
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 25
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
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: 556
number of shells: 240
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 21.0 434
C 0.70 49 21.0 434
H 0.35 45 22.0 434
Grid pruning is: on
Number of quadrature shells: 1197
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.628666 5.154166 -0.001111 0.002672 0.000527 -0.000010
2 C -2.063060 4.974706 -0.000428 -0.002822 0.000403 0.000002
3 C -0.606963 7.165394 0.000009 0.001328 -0.000023 -0.000001
4 C 2.025489 7.021458 0.000433 -0.001785 0.001294 -0.000000
5 C 3.222929 4.706915 0.000250 0.000856 -0.005115 0.000002
6 C 1.746316 2.514920 -0.000193 -0.002049 0.006532 0.000007
7 C -0.910092 2.554298 -0.000340 0.001614 -0.003643 -0.000004
8 C -2.355809 0.139682 0.000021 -0.000034 0.002294 0.000003
9 O -4.674551 0.132222 0.000214 -0.004521 0.001667 0.000002
10 C -0.775634 -2.179387 0.000203 0.005916 -0.005239 -0.000004
11 C 1.879286 -1.952230 -0.000251 -0.003091 0.009995 0.000004
12 O 3.059057 0.347894 -0.000538 0.002446 -0.006145 -0.000008
13 C 3.671645 -4.042124 -0.000423 -0.001585 -0.002192 0.000001
14 O 6.054431 -3.715602 -0.000924 0.010032 0.002367 -0.000002
15 C 2.421884 -6.438013 0.000043 -0.004057 -0.004369 0.000001
16 C -0.195399 -6.694504 0.000624 0.006125 -0.001900 -0.000002
17 C -1.835082 -4.638958 0.000794 -0.007906 0.003177 0.000003
18 O -4.436332 -4.989278 0.001410 0.000374 -0.005633 0.000003
19 H -5.070725 6.917032 0.000059 -0.000643 -0.000622 0.000005
20 H -1.543349 8.988305 -0.000061 -0.000012 0.000244 0.000000
21 H 3.130732 8.742350 0.000842 0.000085 -0.000024 0.000001
22 H 5.254144 4.525265 0.000417 -0.000107 0.000605 -0.000001
23 H 3.639462 -8.080735 -0.000091 0.001254 0.001627 -0.000001
24 H -1.040676 -8.568616 0.000932 -0.001772 0.000927 -0.000000
25 H -4.757518 -6.770716 0.003072 -0.002316 0.003246 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 61.61 |
----------------------------------------
| WALL | 0.03 | 67.96 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -876.02770825 -6.7D-03 0.01026 0.00150 0.03674 0.14770 1571.3
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.36098 -0.00204
2 Stretch 1 19 0.96175 -0.00045
3 Stretch 2 3 1.39198 0.00021
4 Stretch 2 7 1.41872 0.00052
5 Stretch 3 4 1.39511 -0.00099
6 Stretch 3 20 1.08447 0.00022
7 Stretch 4 5 1.37901 0.00160
8 Stretch 4 21 1.08230 0.00003
9 Stretch 5 6 1.39859 -0.00251
10 Stretch 5 22 1.07916 -0.00016
11 Stretch 6 7 1.40586 0.00003
12 Stretch 6 12 1.34074 0.00258
13 Stretch 7 8 1.48928 -0.00076
14 Stretch 8 9 1.22703 0.00452
15 Stretch 8 10 1.48500 0.00384
16 Stretch 10 11 1.41006 0.00182
17 Stretch 10 17 1.41716 0.00223
18 Stretch 11 12 1.36794 -0.00369
19 Stretch 11 13 1.45694 0.00432
20 Stretch 13 14 1.27270 0.01026
21 Stretch 13 15 1.42997 0.00396
22 Stretch 15 16 1.39164 0.00137
23 Stretch 15 23 1.08204 -0.00056
24 Stretch 16 17 1.39143 0.00474
25 Stretch 16 24 1.08794 -0.00012
26 Stretch 17 18 1.38895 0.00225
27 Stretch 18 25 0.95790 -0.00279
28 Bend 1 2 3 119.60978 0.00048
29 Bend 1 2 7 119.47217 -0.00019
30 Bend 2 1 19 108.07852 0.00074
31 Bend 2 3 4 120.48135 -0.00025
32 Bend 2 3 20 119.20048 0.00018
33 Bend 2 7 6 116.32021 -0.00039
34 Bend 2 7 8 123.61861 -0.00067
35 Bend 3 2 7 120.91804 -0.00029
36 Bend 3 4 5 120.48468 0.00004
37 Bend 3 4 21 119.58092 0.00003
38 Bend 4 3 20 120.31818 0.00007
39 Bend 4 5 6 118.67924 -0.00009
40 Bend 4 5 22 122.46533 -0.00027
41 Bend 5 4 21 119.93440 -0.00007
42 Bend 5 6 7 123.11647 0.00098
43 Bend 5 6 12 114.82758 -0.00104
44 Bend 6 5 22 118.85542 0.00037
45 Bend 6 7 8 120.06118 0.00106
46 Bend 6 12 11 121.63933 -0.00000
47 Bend 7 6 12 122.05594 0.00006
48 Bend 7 8 9 121.09479 -0.00034
49 Bend 7 8 10 114.81968 -0.00138
50 Bend 8 10 11 119.37950 -0.00137
51 Bend 8 10 17 122.42643 -0.00041
52 Bend 9 8 10 124.08553 0.00172
53 Bend 10 11 12 122.04437 0.00163
54 Bend 10 11 13 125.72708 -0.00003
55 Bend 10 17 16 118.11737 -0.00178
56 Bend 10 17 18 120.97379 0.00098
57 Bend 11 10 17 118.19407 0.00178
58 Bend 11 13 14 122.81457 -0.00004
59 Bend 11 13 15 111.83479 -0.00116
60 Bend 12 11 13 112.22856 -0.00159
61 Bend 13 15 16 123.14482 0.00030
62 Bend 13 15 23 115.90653 -0.00122
63 Bend 14 13 15 125.35065 0.00120
64 Bend 15 16 17 122.98188 0.00090
65 Bend 15 16 24 119.87374 0.00064
66 Bend 16 15 23 120.94864 0.00092
67 Bend 16 17 18 120.90885 0.00080
68 Bend 17 16 24 117.14438 -0.00154
69 Bend 17 18 25 107.89048 0.00274
70 Torsion 1 2 3 4 -179.99302 0.00000
71 Torsion 1 2 3 20 0.00454 0.00000
72 Torsion 1 2 7 6 179.98618 -0.00000
73 Torsion 1 2 7 8 -0.02397 -0.00000
74 Torsion 2 3 4 5 0.00452 0.00000
75 Torsion 2 3 4 21 -179.99768 0.00000
76 Torsion 2 7 6 5 0.00996 0.00000
77 Torsion 2 7 6 12 -179.98830 0.00000
78 Torsion 2 7 8 9 0.00150 -0.00000
79 Torsion 2 7 8 10 -179.99668 -0.00000
80 Torsion 3 2 1 19 -0.04143 -0.00000
81 Torsion 3 2 7 6 -0.00963 -0.00000
82 Torsion 3 2 7 8 179.98022 -0.00000
83 Torsion 3 4 5 6 -0.00435 -0.00000
84 Torsion 3 4 5 22 179.99505 -0.00000
85 Torsion 4 3 2 7 0.00279 0.00000
86 Torsion 4 5 6 7 -0.00315 -0.00000
87 Torsion 4 5 6 12 179.99522 -0.00000
88 Torsion 5 4 3 20 -179.99302 0.00000
89 Torsion 5 6 7 8 -179.98028 0.00000
90 Torsion 5 6 12 11 179.98077 -0.00000
91 Torsion 6 5 4 21 179.99785 -0.00000
92 Torsion 6 7 8 9 179.99098 -0.00000
93 Torsion 6 7 8 10 -0.00720 -0.00000
94 Torsion 6 12 11 10 0.00549 0.00000
95 Torsion 6 12 11 13 -179.99340 0.00000
96 Torsion 7 2 1 19 179.96270 -0.00000
97 Torsion 7 2 3 20 -179.99965 0.00000
98 Torsion 7 6 5 22 179.99743 -0.00000
99 Torsion 7 6 12 11 -0.02084 -0.00000
100 Torsion 7 8 10 11 -0.00694 -0.00000
101 Torsion 7 8 10 17 179.99376 -0.00000
102 Torsion 8 7 6 12 0.02147 0.00000
103 Torsion 8 10 11 12 0.00841 0.00000
104 Torsion 8 10 11 13 -179.99286 0.00000
105 Torsion 8 10 17 16 179.99266 -0.00000
106 Torsion 8 10 17 18 -0.00447 -0.00000
107 Torsion 9 8 10 11 179.99494 0.00000
108 Torsion 9 8 10 17 -0.00436 -0.00000
109 Torsion 10 11 13 14 179.99758 -0.00000
110 Torsion 10 11 13 15 -0.00261 -0.00000
111 Torsion 10 17 16 15 0.00364 0.00000
112 Torsion 10 17 16 24 -179.99524 0.00000
113 Torsion 10 17 18 25 -179.95573 0.00000
114 Torsion 11 10 17 16 -0.00665 -0.00000
115 Torsion 11 10 17 18 179.99622 -0.00000
116 Torsion 11 13 15 16 -0.00085 -0.00000
117 Torsion 11 13 15 23 179.99884 -0.00000
118 Torsion 12 6 5 22 -0.00420 -0.00000
119 Torsion 12 11 10 17 -179.99226 0.00000
120 Torsion 12 11 13 14 -0.00357 -0.00000
121 Torsion 12 11 13 15 179.99623 -0.00000
122 Torsion 13 11 10 17 0.00648 0.00000
123 Torsion 13 15 16 17 0.00025 0.00000
124 Torsion 13 15 16 24 179.99909 0.00000
125 Torsion 14 13 15 16 179.99895 -0.00000
126 Torsion 14 13 15 23 -0.00136 -0.00000
127 Torsion 15 16 17 18 -179.99923 0.00000
128 Torsion 16 17 18 25 0.04722 0.00000
129 Torsion 17 16 15 23 -179.99942 0.00000
130 Torsion 18 17 16 24 0.00190 0.00000
131 Torsion 20 3 4 21 0.00478 0.00000
132 Torsion 21 4 5 22 -0.00275 -0.00000
133 Torsion 23 15 16 24 -0.00058 0.00000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 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
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 25
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
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: 556
number of shells: 240
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 21.0 434
C 0.70 49 21.0 434
H 0.35 45 22.0 434
Grid pruning is: on
Number of quadrature shells: 1197
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 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.90817E-08
Largest S eigenvalue : 9.05872E-06
!! The overlap matrix has 11 vectors deemed linearly dependent with
eigenvalues:
5.91D-08 1.98D-07 2.69D-07 3.18D-07 1.14D-06 1.19D-06 2.42D-06 3.18D-06
3.74D-06 4.30D-06 9.06D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Time after variat. SCF: 1574.0
Time prior to 1st pass: 1574.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.08 62080388
Stack Space remaining (MW): 62.26 62255468
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -876.0279114910 -2.13D+03 4.03D-04 3.27D-03 1593.6
d= 0,ls=0.0,diis 2 -876.0282665776 -3.55D-04 5.27D-05 1.53D-04 1612.9
d= 0,ls=0.0,diis 3 -876.0282540873 1.25D-05 3.14D-05 2.61D-04 1632.2
d= 0,ls=0.0,diis 4 -876.0282815062 -2.74D-05 7.42D-06 1.28D-05 1647.8
d= 0,ls=0.0,diis 5 -876.0282826266 -1.12D-06 2.64D-06 2.87D-06 1667.4
d= 0,ls=0.0,diis 6 -876.0282829448 -3.18D-07 1.03D-06 2.86D-07 1686.9
Total DFT energy = -876.028282944772
One electron energy = -3701.074856884970
Coulomb energy = 1688.534015468764
Exchange-Corr. energy = -116.555873018406
Nuclear repulsion energy = 1253.068431489841
Numeric. integr. density = 125.999978842755
Total iterative time = 112.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.906127D+01
MO Center= -2.5D+00, 2.7D+00, -5.2D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551327 1 O s 2 0.469583 1 O s
38 -0.026049 2 C px
Vector 2 Occ=2.000000D+00 E=-1.906059D+01
MO Center= 1.6D+00, 1.9D-01, -2.6D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.551333 12 O s 299 0.469480 12 O s
307 -0.029996 12 O s 199 0.025675 8 C s
Vector 3 Occ=2.000000D+00 E=-1.901804D+01
MO Center= -2.3D+00, -2.6D+00, 7.0D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
460 0.551334 18 O s 461 0.469585 18 O s
443 -0.026713 17 C px
Vector 4 Occ=2.000000D+00 E=-1.896236D+01
MO Center= -2.5D+00, 5.8D-02, 1.1D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.551306 9 O s 218 0.469575 9 O s
200 -0.034383 8 C px
Vector 5 Occ=2.000000D+00 E=-1.889302D+01
MO Center= 3.2D+00, -2.0D+00, -4.4D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 0.551333 14 O s 353 0.469608 14 O s
335 0.026940 13 C px
Vector 6 Occ=2.000000D+00 E=-1.014851D+01
MO Center= -1.1D+00, 2.6D+00, -2.0D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.563033 2 C s 29 0.462941 2 C s
Vector 7 Occ=2.000000D+00 E=-1.013926D+01
MO Center= 9.2D-01, 1.3D+00, -1.0D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.563002 6 C s 137 0.462877 6 C s
145 -0.028476 6 C s 141 0.025398 6 C s
Vector 8 Occ=2.000000D+00 E=-1.013110D+01
MO Center= -1.2D+00, 7.2D-02, 2.1D-05, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.563086 8 C s 191 0.462746 8 C s
195 0.026255 8 C s
Vector 9 Occ=2.000000D+00 E=-1.009414D+01
MO Center= 1.0D+00, -1.0D+00, -1.2D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.562989 11 C s 272 0.462914 11 C s
280 -0.033364 11 C s 276 0.025144 11 C s
Vector 10 Occ=2.000000D+00 E=-1.008912D+01
MO Center= -9.6D-01, -2.5D+00, 4.0D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
433 0.563007 17 C s 434 0.462901 17 C s
438 0.025155 17 C s
Vector 11 Occ=2.000000D+00 E=-1.008810D+01
MO Center= 1.1D+00, 3.7D+00, 2.0D-04, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.562671 4 C s 83 0.462921 4 C s
Vector 12 Occ=2.000000D+00 E=-1.007567D+01
MO Center= -3.2D-01, 3.8D+00, 1.9D-07, r^2= 5.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.561567 3 C s 56 0.461956 3 C s
163 -0.036087 7 C s 164 -0.029593 7 C s
176 -0.029483 7 C s 257 0.027063 10 C s
Vector 13 Occ=2.000000D+00 E=-1.007555D+01
MO Center= -4.8D-01, 1.4D+00, -1.6D-04, r^2= 5.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.561739 7 C s 164 0.461950 7 C s
55 0.036065 3 C s 95 0.035906 4 C s
172 -0.033180 7 C s 56 0.029748 3 C s
168 0.026633 7 C s
Vector 14 Occ=2.000000D+00 E=-1.006844D+01
MO Center= 1.7D+00, 2.5D+00, 1.1D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.562784 5 C s 110 0.462936 5 C s
Vector 15 Occ=2.000000D+00 E=-1.006655D+01
MO Center= 1.9D+00, -2.1D+00, -2.0D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.563023 13 C s 326 0.462897 13 C s
286 -0.027898 11 C py
Vector 16 Occ=2.000000D+00 E=-1.005125D+01
MO Center= -4.1D-01, -1.2D+00, 1.1D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.562901 10 C s 245 0.462884 10 C s
253 -0.026937 10 C s 249 0.026445 10 C s
Vector 17 Occ=2.000000D+00 E=-1.003676D+01
MO Center= -1.1D-01, -3.5D+00, 3.2D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.562794 16 C s 407 0.462974 16 C s
176 0.028283 7 C s 257 -0.027090 10 C s
Vector 18 Occ=2.000000D+00 E=-1.001916D+01
MO Center= 1.3D+00, -3.4D+00, 4.0D-05, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
379 0.562794 15 C s 380 0.463040 15 C s
Vector 19 Occ=2.000000D+00 E=-9.858966D-01
MO Center= 1.3D+00, 2.5D-01, -2.1D-04, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 0.489253 12 O s 307 0.451929 12 O s
141 0.175702 6 C s 299 -0.172536 12 O s
276 0.137978 11 C s 298 -0.107940 12 O s
174 -0.106540 7 C py 311 0.100983 12 O s
147 0.096636 6 C py 255 0.094606 10 C py
Vector 20 Occ=2.000000D+00 E=-9.741091D-01
MO Center= -2.2D+00, 2.8D+00, -3.7D-04, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.502757 1 O s 10 0.419581 1 O s
2 -0.175456 1 O s 33 0.175760 2 C s
38 0.125050 2 C px 145 0.112866 6 C s
1 -0.109730 1 O s 173 -0.102391 7 C px
487 0.089806 19 H s 172 -0.074748 7 C s
Vector 21 Occ=2.000000D+00 E=-9.243731D-01
MO Center= -2.1D+00, -2.6D+00, 7.5D-04, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
465 0.496486 18 O s 469 0.418545 18 O s
461 -0.173370 18 O s 438 0.162850 17 C s
443 0.132751 17 C px 280 0.124536 11 C s
254 -0.118628 10 C px 460 -0.108443 18 O s
222 0.091131 9 O s 388 0.090951 15 C s
Vector 22 Occ=2.000000D+00 E=-8.981918D-01
MO Center= -2.1D+00, -3.6D-02, 1.1D-04, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.463674 9 O s 226 0.377892 9 O s
195 0.259970 8 C s 218 -0.162749 9 O s
465 -0.111756 18 O s 223 0.109332 9 O px
217 -0.101858 9 O s 191 -0.099660 8 C s
196 -0.093384 8 C px 469 -0.089779 18 O s
Vector 23 Occ=2.000000D+00 E=-8.192768D-01
MO Center= 2.7D+00, -2.0D+00, -3.5D-04, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 0.458247 14 O s 361 0.377272 14 O s
330 0.269556 13 C s 353 -0.161142 14 O s
326 -0.103523 13 C s 358 -0.101803 14 O px
352 -0.100888 14 O s 331 0.080963 13 C px
335 -0.080455 13 C px 253 0.072563 10 C s
Vector 24 Occ=2.000000D+00 E=-7.593247D-01
MO Center= 3.7D-01, 2.5D+00, -2.1D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.226054 4 C s 114 0.206823 5 C s
60 0.203346 3 C s 141 0.180753 6 C s
168 0.179616 7 C s 33 0.170200 2 C s
172 0.134988 7 C s 118 0.120800 5 C s
64 0.116123 3 C s 307 -0.103444 12 O s
Vector 25 Occ=2.000000D+00 E=-7.071761D-01
MO Center= 1.1D-01, -1.7D+00, 1.1D-04, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.257291 10 C s 438 0.193342 17 C s
276 0.190536 11 C s 411 0.188144 16 C s
280 0.143537 11 C s 253 0.142128 10 C s
384 0.142092 15 C s 357 -0.120070 14 O s
361 -0.114883 14 O s 465 -0.102810 18 O s
Vector 26 Occ=2.000000D+00 E=-6.691279D-01
MO Center= 1.0D-01, 1.9D+00, -1.7D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.294636 7 C s 87 -0.246169 4 C s
60 -0.156094 3 C s 172 0.155531 7 C s
95 -0.135603 4 C s 141 0.132138 6 C s
114 -0.122860 5 C s 164 -0.113325 7 C s
222 -0.103878 9 O s 91 -0.102649 4 C s
Vector 27 Occ=2.000000D+00 E=-6.548323D-01
MO Center= 4.2D-01, 1.3D+00, -2.1D-05, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.224686 3 C s 141 -0.221952 6 C s
114 -0.217539 5 C s 33 0.191453 2 C s
411 -0.142554 16 C s 145 -0.134139 6 C s
276 0.128791 11 C s 305 -0.120793 12 O py
118 -0.104719 5 C s 64 0.102123 3 C s
Vector 28 Occ=2.000000D+00 E=-6.244287D-01
MO Center= 9.5D-02, -8.7D-01, 8.5D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 -0.232527 16 C s 249 0.227985 10 C s
384 -0.209434 15 C s 33 -0.157151 2 C s
415 -0.137793 16 C s 114 0.123059 5 C s
276 0.118229 11 C s 87 0.115447 4 C s
253 0.113365 10 C s 195 0.104139 8 C s
Vector 29 Occ=2.000000D+00 E=-5.816139D-01
MO Center= 3.6D-01, -6.4D-01, 5.6D-05, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
438 0.217675 17 C s 276 -0.195849 11 C s
330 -0.152593 13 C s 60 0.151760 3 C s
384 -0.143550 15 C s 357 0.139139 14 O s
361 0.132873 14 O s 249 0.124441 10 C s
305 0.122105 12 O py 172 -0.116350 7 C s
Vector 30 Occ=2.000000D+00 E=-5.438728D-01
MO Center= -2.5D-01, 1.0D+00, -2.3D-05, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.201791 2 C s 114 0.153416 5 C s
384 -0.149878 15 C s 195 -0.144466 8 C s
438 0.137859 17 C s 95 0.122555 4 C s
60 -0.112621 3 C s 118 0.111020 5 C s
170 0.106969 7 C py 7 0.103337 1 O px
Vector 31 Occ=2.000000D+00 E=-5.349591D-01
MO Center= 3.3D-01, 2.2D-01, 5.4D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.184743 4 C s 411 0.179046 16 C s
141 -0.150151 6 C s 330 -0.135617 13 C s
60 -0.116491 3 C s 168 0.115901 7 C s
257 0.114846 10 C s 91 0.112718 4 C s
176 -0.112656 7 C s 68 0.101037 3 C s
Vector 32 Occ=2.000000D+00 E=-5.047264D-01
MO Center= -4.2D-01, 9.1D-01, -1.1D-04, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.146921 1 O px 173 -0.146107 7 C px
384 0.143721 15 C s 8 -0.126025 1 O py
195 0.122783 8 C s 69 -0.113889 3 C px
11 0.112071 1 O px 169 -0.109527 7 C px
305 0.108588 12 O py 33 0.107855 2 C s
Vector 33 Occ=2.000000D+00 E=-4.743190D-01
MO Center= -1.4D-01, -3.6D-01, 2.1D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 0.157076 16 C s 114 0.149250 5 C s
438 -0.144383 17 C s 415 0.138394 16 C s
87 -0.131109 4 C s 330 -0.126657 13 C s
195 0.111043 8 C s 467 -0.111159 18 O py
338 -0.107122 13 C s 251 0.101048 10 C py
Vector 34 Occ=2.000000D+00 E=-4.559458D-01
MO Center= -3.3D-01, -7.2D-01, 1.7D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 0.198644 10 C px 384 -0.148315 15 C s
145 0.142749 6 C s 257 0.132065 10 C s
467 -0.129303 18 O py 250 0.126884 10 C px
415 0.126125 16 C s 176 -0.122897 7 C s
305 0.122401 12 O py 151 0.121276 6 C py
Vector 35 Occ=2.000000D+00 E=-4.343136D-01
MO Center= 1.6D-01, 2.2D-01, 9.3D-06, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.159774 8 C s 330 0.146751 13 C s
286 0.131253 11 C py 249 -0.129754 10 C s
176 -0.128023 7 C s 257 0.120901 10 C s
197 0.107756 8 C py 170 -0.101291 7 C py
222 -0.098404 9 O s 277 0.096501 11 C px
Vector 36 Occ=2.000000D+00 E=-4.096452D-01
MO Center= -8.3D-01, 1.1D+00, 3.6D-06, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.153462 4 C s 7 0.151546 1 O px
34 -0.151307 2 C px 141 0.151909 6 C s
169 0.123050 7 C px 11 0.107676 1 O px
69 -0.105770 3 C px 30 -0.105082 2 C px
303 -0.104265 12 O s 3 0.103328 1 O px
Vector 37 Occ=2.000000D+00 E=-3.990067D-01
MO Center= 4.3D-01, 2.1D+00, 3.9D-06, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.212409 4 C s 88 -0.173576 4 C px
61 0.139569 3 C px 10 0.130371 1 O s
143 0.129808 6 C py 84 -0.123831 4 C px
116 -0.124005 5 C py 149 -0.116524 6 C s
8 -0.107545 1 O py 43 -0.107662 2 C py
Vector 38 Occ=2.000000D+00 E=-3.788007D-01
MO Center= 1.5D-01, 1.0D+00, 3.4D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.150375 13 C s 62 -0.131228 3 C py
195 0.128143 8 C s 35 0.116479 2 C py
498 -0.111446 20 H s 115 -0.102711 5 C px
168 -0.098743 7 C s 89 -0.097379 4 C py
518 -0.095274 22 H s 58 -0.093192 3 C py
Vector 39 Occ=2.000000D+00 E=-3.633996D-01
MO Center= -3.1D-01, 6.1D-02, 1.5D-04, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.152513 10 C px 466 0.136874 18 O px
277 -0.128069 11 C px 276 0.106959 11 C s
197 0.105649 8 C py 246 0.103941 10 C px
470 0.103280 18 O px 95 0.101995 4 C s
439 -0.102385 17 C px 169 -0.100907 7 C px
Vector 40 Occ=2.000000D+00 E=-3.577940D-01
MO Center= 2.0D-01, -1.1D+00, 1.7D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
413 0.151854 16 C py 438 0.134730 17 C s
538 -0.133206 24 H s 280 -0.126972 11 C s
332 -0.114214 13 C py 305 -0.109533 12 O py
409 0.106894 16 C py 278 0.105751 11 C py
439 0.102312 17 C px 89 -0.101511 4 C py
Vector 41 Occ=2.000000D+00 E=-3.484766D-01
MO Center= 5.3D-01, 8.1D-01, -1.8D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.246675 12 O pz 310 0.212935 12 O pz
302 0.167499 12 O pz 144 0.164760 6 C pz
179 -0.123968 7 C pz 171 0.111415 7 C pz
140 0.107954 6 C pz 279 0.105757 11 C pz
36 0.101016 2 C pz 9 0.095320 1 O pz
Vector 42 Occ=2.000000D+00 E=-3.377923D-01
MO Center= 7.7D-02, -1.3D+00, 1.5D-04, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 0.166484 15 C px 412 -0.153878 16 C px
469 -0.147932 18 O s 197 -0.125402 8 C py
95 -0.119889 4 C s 381 0.118382 15 C px
465 -0.114265 18 O s 467 -0.114108 18 O py
170 0.109996 7 C py 408 -0.110337 16 C px
Vector 43 Occ=2.000000D+00 E=-3.159482D-01
MO Center= -2.0D-01, 1.3D+00, -4.2D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.226162 4 C s 10 0.180387 1 O s
8 -0.160705 1 O py 115 0.135291 5 C px
43 -0.134108 2 C py 6 0.118781 1 O s
12 -0.115813 1 O py 4 -0.112726 1 O py
7 -0.111736 1 O px 143 -0.112274 6 C py
Vector 44 Occ=2.000000D+00 E=-3.124510D-01
MO Center= -9.6D-01, 2.0D+00, -1.0D-05, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.275417 1 O pz 13 0.238405 1 O pz
5 0.187897 1 O pz 36 0.187143 2 C pz
306 -0.175827 12 O pz 310 -0.152179 12 O pz
32 0.122176 2 C pz 302 -0.119151 12 O pz
40 0.106576 2 C pz 63 0.093704 3 C pz
Vector 45 Occ=2.000000D+00 E=-2.981452D-01
MO Center= 3.7D-01, -2.3D-01, 1.6D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
413 0.135202 16 C py 89 0.128647 4 C py
116 -0.123699 5 C py 538 -0.120660 24 H s
95 -0.118193 4 C s 385 -0.096468 15 C px
409 0.096903 16 C py 226 -0.094708 9 O s
440 -0.093155 17 C py 498 -0.090544 20 H s
Vector 46 Occ=2.000000D+00 E=-2.933593D-01
MO Center= -1.4D+00, 7.2D-01, 2.3D-05, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -0.289150 9 O s 223 0.270541 9 O px
196 -0.199047 8 C px 219 0.193254 9 O px
222 -0.182746 9 O s 227 0.175607 9 O px
304 -0.145731 12 O px 200 -0.138790 8 C px
192 -0.136807 8 C px 308 -0.121238 12 O px
Vector 47 Occ=2.000000D+00 E=-2.856894D-01
MO Center= 3.0D-01, 2.8D-01, 2.7D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.131612 4 C s 251 0.129288 10 C py
115 -0.127833 5 C px 386 0.121712 15 C py
498 0.109035 20 H s 528 -0.104189 23 H s
88 0.101954 4 C px 205 -0.101792 8 C py
518 -0.101725 22 H s 62 0.100565 3 C py
Vector 48 Occ=2.000000D+00 E=-2.810571D-01
MO Center= -1.0D+00, -1.3D+00, 2.2D-04, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
468 0.209813 18 O pz 472 0.184193 18 O pz
441 0.168669 17 C pz 464 0.143625 18 O pz
225 0.140487 9 O pz 198 0.139606 8 C pz
252 0.122741 10 C pz 229 0.121388 9 O pz
306 -0.113167 12 O pz 437 0.109412 17 C pz
Vector 49 Occ=2.000000D+00 E=-2.716617D-01
MO Center= -8.1D-01, 1.3D+00, -8.1D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.183350 1 O py 10 -0.182153 1 O s
7 0.153234 1 O px 12 0.135440 1 O py
11 0.130935 1 O px 61 0.130622 3 C px
4 0.128222 1 O py 88 -0.122670 4 C px
35 -0.117698 2 C py 176 0.117175 7 C s
Vector 50 Occ=2.000000D+00 E=-2.582337D-01
MO Center= -3.9D-01, -6.2D-01, 1.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.171872 18 O px 469 -0.168261 18 O s
95 -0.153787 4 C s 467 -0.149313 18 O py
470 0.143310 18 O px 462 0.119014 18 O px
471 -0.109576 18 O py 361 0.106470 14 O s
465 -0.105951 18 O s 463 -0.104634 18 O py
Vector 51 Occ=2.000000D+00 E=-2.524803D-01
MO Center= -1.4D+00, -4.0D-01, 1.1D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 0.226047 9 O pz 198 0.197645 8 C pz
229 0.187074 9 O pz 468 -0.156467 18 O pz
221 0.153612 9 O pz 9 -0.140292 1 O pz
472 -0.133703 18 O pz 194 0.132204 8 C pz
202 0.123480 8 C pz 13 -0.121053 1 O pz
Vector 52 Occ=2.000000D+00 E=-2.415207D-01
MO Center= 1.4D+00, -1.0D+00, -8.0D-05, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 0.221845 12 O px 308 0.189484 12 O px
358 0.181865 14 O px 307 0.159353 12 O s
300 0.153996 12 O px 361 0.146566 14 O s
362 0.134573 14 O px 281 -0.128370 11 C px
354 0.127618 14 O px 151 -0.119023 6 C py
Vector 53 Occ=2.000000D+00 E=-2.391007D-01
MO Center= -2.7D-02, 1.4D+00, 3.8D-05, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 -0.174201 4 C pz 9 0.172435 1 O pz
468 -0.159839 18 O pz 13 0.156158 1 O pz
117 -0.153934 5 C pz 472 -0.141045 18 O pz
94 -0.130103 4 C pz 5 0.118037 1 O pz
63 -0.117235 3 C pz 86 -0.113600 4 C pz
Vector 54 Occ=2.000000D+00 E=-2.276969D-01
MO Center= 2.3D-02, -2.4D+00, 2.2D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 0.160088 17 C py 95 -0.145388 4 C s
386 0.139715 15 C py 469 -0.138148 18 O s
413 -0.128697 16 C py 467 -0.128024 18 O py
528 -0.128283 23 H s 444 0.121396 17 C py
205 0.115654 8 C py 436 0.111802 17 C py
Vector 55 Occ=2.000000D+00 E=-2.157559D-01
MO Center= 1.7D+00, -1.6D+00, -2.0D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 0.225769 14 O px 361 0.214161 14 O s
331 -0.170872 13 C px 304 -0.168932 12 O px
354 0.160717 14 O px 362 0.153091 14 O px
308 -0.141668 12 O px 357 0.131223 14 O s
277 0.126052 11 C px 307 -0.122200 12 O s
Vector 56 Occ=2.000000D+00 E=-2.122854D-01
MO Center= 9.9D-01, -9.7D-01, 2.5D-05, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 0.193733 13 C pz 360 0.169511 14 O pz
468 -0.158436 18 O pz 364 0.146283 14 O pz
472 -0.142582 18 O pz 329 0.127724 13 C pz
306 -0.126273 12 O pz 387 0.125141 15 C pz
337 0.118308 13 C pz 356 0.116248 14 O pz
Vector 57 Occ=2.000000D+00 E=-1.498765D-01
MO Center= 6.2D-01, -4.3D-01, -2.8D-05, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.193790 14 O pz 364 0.171176 14 O pz
252 -0.157056 10 C pz 468 0.151017 18 O pz
171 0.148935 7 C pz 472 0.140389 18 O pz
356 0.133072 14 O pz 144 0.124785 6 C pz
175 0.118375 7 C pz 256 -0.118830 10 C pz
Vector 58 Occ=2.000000D+00 E=-1.478804D-01
MO Center= -3.0D-01, -2.0D-01, 5.9D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.184507 7 C pz 225 -0.164261 9 O pz
175 0.149409 7 C pz 229 -0.149161 9 O pz
468 -0.142891 18 O pz 414 0.139477 16 C pz
472 -0.135173 18 O pz 167 0.120570 7 C pz
90 -0.119747 4 C pz 418 0.113605 16 C pz
Vector 59 Occ=2.000000D+00 E=-1.358914D-01
MO Center= -1.0D-01, 1.3D+00, -2.4D-05, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.187948 5 C pz 9 0.173566 1 O pz
121 0.170203 5 C pz 13 0.168455 1 O pz
63 -0.159837 3 C pz 36 -0.157392 2 C pz
67 -0.148956 3 C pz 40 -0.137616 2 C pz
113 0.124457 5 C pz 414 0.122894 16 C pz
Vector 60 Occ=2.000000D+00 E=-1.167383D-01
MO Center= -1.8D+00, -1.1D-02, 7.1D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.383425 9 O py 228 0.368974 9 O py
220 0.267960 9 O py 201 -0.208397 8 C py
257 0.201396 10 C s 205 0.188096 8 C py
176 -0.184276 7 C s 446 0.178004 17 C s
151 0.163547 6 C py 286 0.131108 11 C py
Vector 61 Occ=2.000000D+00 E=-1.081180D-01
MO Center= 1.2D-01, -7.0D-01, 4.7D-05, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 0.190035 10 C pz 306 -0.161135 12 O pz
414 -0.160148 16 C pz 256 0.158795 10 C pz
310 -0.156333 12 O pz 225 -0.145591 9 O pz
418 -0.144930 16 C pz 387 -0.143069 15 C pz
229 -0.135888 9 O pz 260 0.132426 10 C pz
Vector 62 Occ=2.000000D+00 E=-7.025064D-02
MO Center= 2.7D+00, -2.0D+00, -3.6D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.388170 14 O py 363 0.375500 14 O py
355 0.271469 14 O py 392 0.269420 15 C s
284 -0.249122 11 C s 340 0.234086 13 C py
336 -0.190430 13 C py 95 0.188941 4 C s
124 -0.168267 5 C py 149 -0.152433 6 C s
Vector 63 Occ=2.000000D+00 E=-2.670070D-02
MO Center= 1.1D+00, -2.1D+00, -2.6D-05, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.267128 11 C pz 360 -0.245697 14 O pz
364 -0.237435 14 O pz 445 -0.210329 17 C pz
395 0.202256 15 C pz 441 -0.194337 17 C pz
283 0.184059 11 C pz 341 -0.184235 13 C pz
260 -0.181007 10 C pz 391 0.177402 15 C pz
Vector 64 Occ=0.000000D+00 E= 5.990067D-02
MO Center= -1.6D-01, 1.3D+00, 4.7D-05, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.374373 4 C pz 125 -0.269632 5 C pz
94 0.253156 4 C pz 202 0.234272 8 C pz
40 -0.229748 2 C pz 44 -0.217586 2 C pz
206 0.205031 8 C pz 121 -0.190721 5 C pz
90 0.184397 4 C pz 229 -0.183373 9 O pz
Vector 65 Occ=0.000000D+00 E= 6.170554D-02
MO Center= -1.4D+00, 5.5D+00, 3.0D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
500 3.518278 20 H s 95 -2.691782 4 C s
70 -2.092497 3 C py 68 -1.758274 3 C s
392 -1.688169 15 C s 178 -1.653669 7 C py
510 1.640381 21 H s 69 1.564580 3 C px
151 -1.400926 6 C py 286 -1.172083 11 C py
Vector 66 Occ=0.000000D+00 E= 8.025809D-02
MO Center= 7.3D-01, 5.2D+00, 6.9D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 5.388077 21 H s 97 -3.976709 4 C py
257 -3.098692 10 C s 151 -2.623833 6 C py
205 -2.569381 8 C py 96 -2.480360 4 C px
176 2.459091 7 C s 446 -2.020213 17 C s
68 -1.778028 3 C s 70 1.615499 3 C py
Vector 67 Occ=0.000000D+00 E= 8.568213D-02
MO Center= -2.0D+00, -5.3D+00, 1.7D-03, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
540 3.979522 24 H s 421 3.148702 16 C py
419 -1.843051 16 C s 286 1.733460 11 C py
259 1.695569 10 C py 68 -1.559790 3 C s
393 -1.385556 15 C px 446 -1.380290 17 C s
550 1.261363 25 H s 122 1.168759 5 C s
Vector 68 Occ=0.000000D+00 E= 8.794011D-02
MO Center= 1.6D-01, 1.6D+00, -4.4D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.777475 3 C pz 152 0.496309 6 C pz
179 -0.462914 7 C pz 98 -0.452638 4 C pz
148 0.309461 6 C pz 67 0.275006 3 C pz
395 0.248962 15 C pz 44 -0.238181 2 C pz
40 -0.233457 2 C pz 144 0.224096 6 C pz
Vector 69 Occ=0.000000D+00 E= 1.051131D-01
MO Center= 9.3D-01, 4.3D+00, 4.2D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
500 6.407599 20 H s 520 -4.910789 22 H s
123 4.782660 5 C px 70 -4.555731 3 C py
177 3.177136 7 C px 69 2.798466 3 C px
151 2.580622 6 C py 42 -2.477118 2 C px
490 -2.322675 19 H s 393 2.294297 15 C px
Vector 70 Occ=0.000000D+00 E= 1.117379D-01
MO Center= 3.0D-01, -5.3D+00, 7.0D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
530 5.317053 23 H s 176 -4.381134 7 C s
419 -3.375732 16 C s 394 3.358291 15 C py
393 -3.157897 15 C px 257 3.086153 10 C s
259 2.848027 10 C py 286 2.741743 11 C py
540 2.461354 24 H s 205 2.354987 8 C py
Vector 71 Occ=0.000000D+00 E= 1.143448D-01
MO Center= 3.2D-01, 6.5D-01, -1.0D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.766008 5 C pz 152 -0.489839 6 C pz
98 -0.472956 4 C pz 260 0.472924 10 C pz
287 -0.294183 11 C pz 40 0.292260 2 C pz
395 0.267421 15 C pz 121 0.231621 5 C pz
283 -0.220038 11 C pz 148 -0.217309 6 C pz
Vector 72 Occ=0.000000D+00 E= 1.277065D-01
MO Center= 1.0D+00, 3.4D+00, -3.6D-04, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 10.717490 4 C s 149 -7.315377 6 C s
510 7.101508 21 H s 500 -6.618576 20 H s
392 6.290674 15 C s 97 -5.807768 4 C py
520 -5.820511 22 H s 123 4.991272 5 C px
43 -4.577667 2 C py 69 -3.714418 3 C px
Vector 73 Occ=0.000000D+00 E= 1.352780D-01
MO Center= 4.5D-01, 9.7D-01, 9.8D-04, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 4.137465 4 C s 97 -3.960585 4 C py
510 3.956679 21 H s 520 -3.687303 22 H s
151 -3.453723 6 C py 530 3.396703 23 H s
540 -3.269349 24 H s 42 -2.847843 2 C px
394 2.615859 15 C py 123 2.587587 5 C px
Vector 74 Occ=0.000000D+00 E= 1.394522D-01
MO Center= 8.1D-02, 2.4D+00, -5.1D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.989193 8 C pz 260 -1.668172 10 C pz
179 -1.582415 7 C pz 287 1.226190 11 C pz
71 0.904491 3 C pz 125 0.572034 5 C pz
422 0.438355 16 C pz 341 -0.426575 13 C pz
233 -0.369502 9 O pz 44 0.358345 2 C pz
Vector 75 Occ=0.000000D+00 E= 1.406493D-01
MO Center= 1.4D-01, -3.3D+00, 5.5D-03, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
540 7.827505 24 H s 530 -7.063839 23 H s
394 -6.304918 15 C py 421 6.040901 16 C py
176 6.003719 7 C s 257 -5.961772 10 C s
95 -5.918948 4 C s 149 5.914243 6 C s
286 -5.734300 11 C py 41 5.264306 2 C s
Vector 76 Occ=0.000000D+00 E= 1.503637D-01
MO Center= 2.6D-01, -8.3D-01, -4.0D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 1.364124 16 C pz 98 -0.943926 4 C pz
395 -0.719411 15 C pz 449 -0.599187 17 C pz
287 -0.391906 11 C pz 152 0.386437 6 C pz
44 -0.383001 2 C pz 71 0.371012 3 C pz
341 0.368405 13 C pz 445 -0.333323 17 C pz
Vector 77 Occ=0.000000D+00 E= 1.640841D-01
MO Center= -9.3D-01, 2.5D-01, -1.4D-03, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 11.285042 4 C s 151 -8.178646 6 C py
257 -8.027161 10 C s 176 7.859449 7 C s
286 -7.286873 11 C py 420 -6.322875 16 C px
284 -6.229858 11 C s 446 -6.226582 17 C s
448 6.155126 17 C py 540 -4.560185 24 H s
Vector 78 Occ=0.000000D+00 E= 1.676665D-01
MO Center= -1.6D+00, 4.0D+00, -1.9D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 17.620398 4 C s 69 -12.733720 3 C px
286 9.041249 11 C py 149 -8.848655 6 C s
151 8.032652 6 C py 500 -7.732979 20 H s
392 6.865479 15 C s 41 -6.520913 2 C s
43 -6.423017 2 C py 203 -4.153686 8 C s
Vector 79 Occ=0.000000D+00 E= 1.696574D-01
MO Center= -4.8D-01, -9.4D-01, 4.5D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.642903 7 C pz 152 -2.292820 6 C pz
206 -2.204602 8 C pz 260 2.191535 10 C pz
44 -1.834760 2 C pz 71 1.730479 3 C pz
449 -1.502290 17 C pz 125 1.480221 5 C pz
98 -1.148524 4 C pz 395 -0.704764 15 C pz
Vector 80 Occ=0.000000D+00 E= 1.753079D-01
MO Center= 6.5D-02, 1.3D+00, 2.1D-03, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.355786 3 C s 95 -8.044965 4 C s
257 7.437255 10 C s 96 6.574554 4 C px
122 -6.311329 5 C s 446 6.315678 17 C s
510 -6.281470 21 H s 420 6.224792 16 C px
205 6.122350 8 C py 151 5.970828 6 C py
Vector 81 Occ=0.000000D+00 E= 1.771705D-01
MO Center= -6.5D-02, 2.4D+00, -2.2D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.803970 7 C pz 44 -2.466841 2 C pz
152 -1.609002 6 C pz 206 -1.088960 8 C pz
98 1.025386 4 C pz 125 0.711970 5 C pz
422 0.452083 16 C pz 287 0.255548 11 C pz
17 0.239429 1 O pz 94 -0.227006 4 C pz
Vector 82 Occ=0.000000D+00 E= 1.824490D-01
MO Center= 5.5D-01, 1.1D+00, 7.5D-05, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 5.740568 8 C py 500 4.461461 20 H s
176 -4.319423 7 C s 70 -4.159994 3 C py
446 4.028480 17 C s 258 -3.570042 10 C px
257 3.548105 10 C s 421 -3.460861 16 C py
339 -3.441557 13 C px 540 -3.042690 24 H s
Vector 83 Occ=0.000000D+00 E= 1.855680D-01
MO Center= 1.1D+00, 8.4D-01, -2.1D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.871664 5 C pz 98 -1.082429 4 C pz
179 0.982193 7 C pz 152 -0.874947 6 C pz
395 -0.733594 15 C pz 449 0.710713 17 C pz
341 0.648667 13 C pz 287 0.644017 11 C pz
260 -0.513799 10 C pz 422 -0.469984 16 C pz
Vector 84 Occ=0.000000D+00 E= 1.873354D-01
MO Center= 2.0D-01, 2.9D+00, 7.0D-04, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 7.719799 13 C s 419 -7.746429 16 C s
97 6.900041 4 C py 510 -6.886018 21 H s
257 6.574236 10 C s 176 -5.823769 7 C s
205 5.716832 8 C py 150 5.347054 6 C px
42 5.181318 2 C px 258 -5.053507 10 C px
Vector 85 Occ=0.000000D+00 E= 1.938202D-01
MO Center= -1.4D+00, -2.9D+00, 1.3D-03, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 7.283105 11 C py 68 -5.955201 3 C s
122 5.099792 5 C s 540 4.870883 24 H s
421 4.474944 16 C py 392 -4.369254 15 C s
69 -4.342717 3 C px 151 4.231036 6 C py
285 4.044357 11 C px 41 -4.011261 2 C s
Vector 86 Occ=0.000000D+00 E= 1.967646D-01
MO Center= -2.9D-01, -9.7D-01, -4.4D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.316651 2 C pz 179 -2.662527 7 C pz
260 2.529979 10 C pz 71 -2.500480 3 C pz
152 2.014544 6 C pz 449 -2.008826 17 C pz
98 1.166050 4 C pz 287 -1.136217 11 C pz
125 -0.958802 5 C pz 337 -0.322489 13 C pz
Vector 87 Occ=0.000000D+00 E= 2.041734D-01
MO Center= 5.3D-01, -1.5D+00, 7.1D-04, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 3.905095 10 C pz 449 -3.160767 17 C pz
287 -2.924851 11 C pz 341 2.350188 13 C pz
98 -1.728339 4 C pz 71 1.616492 3 C pz
206 -1.596316 8 C pz 422 1.508032 16 C pz
44 -0.804231 2 C pz 125 0.668589 5 C pz
Vector 88 Occ=0.000000D+00 E= 2.050578D-01
MO Center= 1.1D+00, 8.1D-01, -7.9D-04, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 14.549919 4 C s 69 -9.099548 3 C px
420 -8.994616 16 C px 500 -8.373634 20 H s
43 -8.031567 2 C py 70 7.763232 3 C py
448 7.583173 17 C py 205 -7.309453 8 C py
257 -7.227691 10 C s 68 -6.896317 3 C s
Vector 89 Occ=0.000000D+00 E= 2.092823D-01
MO Center= 1.0D+00, 3.3D-01, 7.0D-04, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 9.770962 4 C s 123 7.816287 5 C px
177 7.763382 7 C px 520 -7.115379 22 H s
70 -6.666058 3 C py 500 5.890914 20 H s
421 -5.577752 16 C py 124 -5.324099 5 C py
540 -4.988844 24 H s 205 4.572149 8 C py
Vector 90 Occ=0.000000D+00 E= 2.150789D-01
MO Center= 1.2D+00, 8.1D-01, -1.3D-04, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 11.285943 6 C py 446 6.613449 17 C s
123 6.565024 5 C px 95 -6.211067 4 C s
42 -5.548096 2 C px 70 -5.574626 3 C py
420 5.485531 16 C px 393 5.133323 15 C px
97 4.994230 4 C py 257 4.959121 10 C s
Vector 91 Occ=0.000000D+00 E= 2.177447D-01
MO Center= -7.8D-02, -9.3D-01, 4.5D-04, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 19.182531 4 C s 176 10.109084 7 C s
419 10.123246 16 C s 258 9.707364 10 C px
178 -8.227170 7 C py 257 -7.917623 10 C s
338 -7.730521 13 C s 149 -7.162813 6 C s
259 -6.883290 10 C py 124 -6.758697 5 C py
Vector 92 Occ=0.000000D+00 E= 2.218504D-01
MO Center= 4.4D-01, -2.0D+00, -1.9D-04, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 25.587434 4 C s 149 -14.698322 6 C s
392 11.365523 15 C s 124 -8.649374 5 C py
284 -8.216949 11 C s 43 -7.714987 2 C py
203 -7.307655 8 C s 41 -6.273710 2 C s
69 -5.586178 3 C px 97 -5.583493 4 C py
Vector 93 Occ=0.000000D+00 E= 2.233615D-01
MO Center= -1.8D-02, 3.3D-02, 3.7D-04, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.467961 2 C pz 71 -3.393153 3 C pz
179 -3.382818 7 C pz 449 -3.099680 17 C pz
422 2.302931 16 C pz 260 2.069864 10 C pz
98 1.305319 4 C pz 341 -0.958462 13 C pz
287 -0.519052 11 C pz 125 0.366717 5 C pz
Vector 94 Occ=0.000000D+00 E= 2.289759D-01
MO Center= 6.7D-01, 1.5D+00, -1.6D-04, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 25.308905 4 C s 392 16.668462 15 C s
149 -14.264074 6 C s 97 -13.045113 4 C py
43 -12.742275 2 C py 123 10.411452 5 C px
177 10.034921 7 C px 203 -9.141234 8 C s
68 8.440223 3 C s 510 8.178963 21 H s
Vector 95 Occ=0.000000D+00 E= 2.361919D-01
MO Center= 8.9D-01, 1.4D+00, 4.3D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -4.868303 5 C pz 98 4.643427 4 C pz
152 4.002950 6 C pz 260 3.975623 10 C pz
71 -3.828038 3 C pz 287 -3.121137 11 C pz
44 2.947863 2 C pz 449 -2.383676 17 C pz
179 -2.069195 7 C pz 341 1.805029 13 C pz
Vector 96 Occ=0.000000D+00 E= 2.414486D-01
MO Center= 1.5D-01, -9.6D-01, -5.1D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 3.710919 16 C pz 260 3.575854 10 C pz
395 -3.216215 15 C pz 449 -3.073977 17 C pz
206 -2.674433 8 C pz 287 -1.715502 11 C pz
341 1.478194 13 C pz 179 1.402522 7 C pz
98 -0.936219 4 C pz 152 0.850880 6 C pz
Vector 97 Occ=0.000000D+00 E= 2.445825D-01
MO Center= 5.6D-01, 1.3D+00, 2.1D-04, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.061452 3 C s 122 -15.657286 5 C s
95 -14.903010 4 C s 257 13.625405 10 C s
96 12.440861 4 C px 176 -11.028482 7 C s
205 10.867670 8 C py 178 8.995250 7 C py
177 8.585938 7 C px 69 8.312089 3 C px
Vector 98 Occ=0.000000D+00 E= 2.465482D-01
MO Center= 2.5D-01, 1.7D+00, 6.0D-04, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 21.988565 3 C s 122 -18.012084 5 C s
205 12.145391 8 C py 257 11.157958 10 C s
340 9.822502 13 C py 392 9.862762 15 C s
97 -9.394167 4 C py 149 -9.124273 6 C s
176 -8.848800 7 C s 284 -8.337891 11 C s
Vector 99 Occ=0.000000D+00 E= 2.537048D-01
MO Center= 1.2D+00, -8.1D-01, -7.7D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 5.956408 7 C pz 341 -5.892702 13 C pz
395 4.737860 15 C pz 287 4.354932 11 C pz
44 -4.049637 2 C pz 152 -3.751607 6 C pz
422 -3.225722 16 C pz 71 2.781697 3 C pz
98 -2.418190 4 C pz 449 2.380524 17 C pz
Vector 100 Occ=0.000000D+00 E= 2.578272D-01
MO Center= 1.3D+00, -4.4D+00, 1.1D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 15.921739 15 C py 421 -14.550071 16 C py
286 13.204524 11 C py 530 11.893473 23 H s
540 -10.693487 24 H s 446 7.858060 17 C s
392 -7.765200 15 C s 41 -7.590590 2 C s
151 7.572135 6 C py 176 -7.046744 7 C s
Vector 101 Occ=0.000000D+00 E= 2.613247D-01
MO Center= 6.6D-01, 5.2D-01, -2.9D-04, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 40.958737 4 C s 149 -21.852177 6 C s
41 -20.822506 2 C s 392 18.591703 15 C s
69 -16.833879 3 C px 176 -16.559921 7 C s
338 15.789328 13 C s 419 -14.925638 16 C s
43 -14.218539 2 C py 420 -11.008089 16 C px
Vector 102 Occ=0.000000D+00 E= 2.665322D-01
MO Center= 2.7D-01, 3.8D-01, -6.5D-04, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 18.251794 4 C s 448 9.201694 17 C py
178 -8.794353 7 C py 68 -8.061541 3 C s
69 -7.610659 3 C px 259 -7.428367 10 C py
122 7.046292 5 C s 285 6.818504 11 C px
96 -6.660800 4 C px 150 -6.242785 6 C px
Vector 103 Occ=0.000000D+00 E= 2.740813D-01
MO Center= 4.9D-01, -4.2D-01, -2.9D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -14.992122 16 C s 286 -14.485670 11 C py
149 14.407822 6 C s 151 -12.345564 6 C py
338 11.405668 13 C s 95 -11.114579 4 C s
393 -9.883873 15 C px 394 -9.157747 15 C py
124 7.857959 5 C py 446 -7.196849 17 C s
Vector 104 Occ=0.000000D+00 E= 2.807124D-01
MO Center= 4.3D-01, -1.0D+00, -1.7D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 22.763215 3 C s 122 -19.286098 5 C s
284 -17.180265 11 C s 392 15.816513 15 C s
340 15.571679 13 C py 96 13.435091 4 C px
97 -11.767909 4 C py 124 -11.365449 5 C py
149 -10.737535 6 C s 151 -10.346597 6 C py
Vector 105 Occ=0.000000D+00 E= 2.821607D-01
MO Center= -8.0D-02, 4.0D-02, -2.4D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 40.018862 4 C s 338 28.314975 13 C s
419 -25.816928 16 C s 69 -22.904087 3 C px
43 -22.540301 2 C py 393 -20.943889 15 C px
41 -20.601026 2 C s 420 -18.552489 16 C px
392 15.655705 15 C s 149 -14.384695 6 C s
Vector 106 Occ=0.000000D+00 E= 2.840750D-01
MO Center= -2.2D-01, -6.4D-01, 5.4D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 4.395717 17 C pz 179 3.319925 7 C pz
422 -2.923752 16 C pz 206 -2.583098 8 C pz
287 -1.983762 11 C pz 260 -1.854740 10 C pz
341 1.252177 13 C pz 395 1.031970 15 C pz
71 -0.726089 3 C pz 125 -0.699033 5 C pz
Vector 107 Occ=0.000000D+00 E= 2.878205D-01
MO Center= 2.7D-01, 7.8D-03, -2.1D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 3.562691 16 C pz 152 3.374612 6 C pz
395 -3.329621 15 C pz 341 3.163839 13 C pz
125 -2.881377 5 C pz 287 -2.871959 11 C pz
449 -2.538110 17 C pz 206 1.954957 8 C pz
98 1.858882 4 C pz 179 -1.388734 7 C pz
Vector 108 Occ=0.000000D+00 E= 2.902099D-01
MO Center= -3.5D-02, -3.8D-01, -2.5D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 6.683231 10 C pz 206 -5.613993 8 C pz
179 3.877748 7 C pz 152 -3.307661 6 C pz
287 -2.925143 11 C pz 341 1.970042 13 C pz
395 -1.841919 15 C pz 71 -1.589064 3 C pz
449 -1.164959 17 C pz 44 1.105923 2 C pz
Vector 109 Occ=0.000000D+00 E= 2.952513D-01
MO Center= -3.7D-01, 7.3D-01, 1.6D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 12.408966 4 C s 257 -12.117269 10 C s
68 -11.064394 3 C s 176 10.177602 7 C s
420 -9.214072 16 C px 122 8.979684 5 C s
178 -9.003533 7 C py 286 -8.940199 11 C py
151 -8.291094 6 C py 448 8.266353 17 C py
Vector 110 Occ=0.000000D+00 E= 3.016316D-01
MO Center= 5.3D-01, 3.4D-01, 1.0D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 7.692790 7 C pz 152 -6.847587 6 C pz
287 -5.570938 11 C pz 341 5.333260 13 C pz
260 5.142272 10 C pz 125 5.056170 5 C pz
44 -4.815914 2 C pz 98 -3.883335 4 C pz
449 -3.863667 17 C pz 71 3.707579 3 C pz
Vector 111 Occ=0.000000D+00 E= 3.090022D-01
MO Center= -1.2D-01, 1.3D+00, -2.8D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.740749 3 C s 122 -14.754986 5 C s
69 13.814023 3 C px 95 -11.492479 4 C s
177 10.276913 7 C px 285 -9.887670 11 C px
151 -9.417336 6 C py 340 9.203058 13 C py
96 8.327517 4 C px 286 -8.303944 11 C py
Vector 112 Occ=0.000000D+00 E= 3.171242D-01
MO Center= 1.1D-01, 5.6D-01, -1.2D-04, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 21.754751 13 C s 122 20.494900 5 C s
340 -19.527251 13 C py 419 -19.410612 16 C s
393 -17.636942 15 C px 68 -16.224156 3 C s
69 -15.860426 3 C px 284 15.833268 11 C s
149 14.541101 6 C s 420 -14.184265 16 C px
Vector 113 Occ=0.000000D+00 E= 3.220132D-01
MO Center= 3.9D-01, -4.8D-01, 4.7D-05, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 33.862913 13 C s 419 -31.487192 16 C s
393 -22.826167 15 C px 284 21.874176 11 C s
122 20.711120 5 C s 96 -19.542970 4 C px
340 -18.660850 13 C py 394 -18.256614 15 C py
68 -17.029146 3 C s 97 16.693133 4 C py
Vector 114 Occ=0.000000D+00 E= 3.285232D-01
MO Center= -6.2D-01, 2.9D-01, 1.3D-04, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 32.290220 4 C s 41 -28.399627 2 C s
176 -27.319579 7 C s 205 24.956756 8 C py
257 21.841820 10 C s 419 -21.389084 16 C s
338 20.591983 13 C s 149 -18.636809 6 C s
69 -17.818076 3 C px 286 16.924087 11 C py
Vector 115 Occ=0.000000D+00 E= 3.326023D-01
MO Center= 7.1D-02, 5.0D-01, 2.9D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 36.637232 4 C s 419 30.578528 16 C s
338 -26.486639 13 C s 149 -21.690658 6 C s
176 18.971782 7 C s 205 -17.680490 8 C py
124 -16.818185 5 C py 258 16.675909 10 C px
150 -15.999907 6 C px 284 -15.538576 11 C s
Vector 116 Occ=0.000000D+00 E= 3.402983D-01
MO Center= 2.8D-01, -1.3D+00, -3.7D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.499825 7 C pz 206 -1.337714 8 C pz
422 -1.169540 16 C pz 395 1.024764 15 C pz
287 0.736518 11 C pz 256 0.636310 10 C pz
283 -0.585814 11 C pz 445 -0.548512 17 C pz
337 0.540187 13 C pz 449 0.542445 17 C pz
Vector 117 Occ=0.000000D+00 E= 3.442250D-01
MO Center= -5.0D-01, -3.3D-01, -1.8D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 60.209970 4 C s 205 -33.241550 8 C py
420 -33.207707 16 C px 68 -32.240942 3 C s
446 -31.108027 17 C s 257 -29.048643 10 C s
122 27.261737 5 C s 69 -25.532800 3 C px
43 -22.659329 2 C py 393 -21.319611 15 C px
Vector 118 Occ=0.000000D+00 E= 3.488868D-01
MO Center= -3.7D-01, 3.6D-01, -2.6D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -34.335193 10 C s 176 33.998284 7 C s
205 -31.826077 8 C py 41 30.000740 2 C s
151 -27.194968 6 C py 286 -25.520114 11 C py
446 -23.729220 17 C s 95 -22.590098 4 C s
149 21.265868 6 C s 177 -17.537405 7 C px
Vector 119 Occ=0.000000D+00 E= 3.516103D-01
MO Center= 1.7D-02, -2.9D-01, 4.2D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 12.673362 10 C pz 287 -12.496421 11 C pz
152 11.247687 6 C pz 179 -11.033824 7 C pz
449 -5.980336 17 C pz 341 5.492634 13 C pz
44 5.235109 2 C pz 125 -4.809729 5 C pz
422 3.344656 16 C pz 395 -2.962105 15 C pz
Vector 120 Occ=0.000000D+00 E= 3.551759D-01
MO Center= -7.5D-01, 1.2D+00, 2.4D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -11.095845 16 C s 338 10.632865 13 C s
420 -9.022607 16 C px 69 -6.998791 3 C px
258 -6.845168 10 C px 151 -6.246742 6 C py
447 5.881804 17 C px 340 -5.383268 13 C py
393 -5.376781 15 C px 394 -5.295195 15 C py
Vector 121 Occ=0.000000D+00 E= 3.602708D-01
MO Center= 5.2D-01, 4.7D-01, 1.7D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 13.425743 6 C py 257 13.398817 10 C s
176 -12.830897 7 C s 177 12.418191 7 C px
258 -10.876475 10 C px 41 -10.203774 2 C s
205 10.097421 8 C py 123 8.982100 5 C px
149 -8.105876 6 C s 68 7.463424 3 C s
Vector 122 Occ=0.000000D+00 E= 3.631700D-01
MO Center= 6.7D-02, 1.1D-01, -6.5D-04, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 27.905069 4 C s 151 -25.240403 6 C py
446 -24.409626 17 C s 286 -21.672184 11 C py
257 -21.170161 10 C s 205 -20.198103 8 C py
392 17.833997 15 C s 420 -17.429872 16 C px
176 16.199171 7 C s 393 -14.998300 15 C px
Vector 123 Occ=0.000000D+00 E= 3.745191D-01
MO Center= 3.4D-01, -2.2D-01, -5.1D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 17.563020 4 C s 178 -11.715163 7 C py
420 -10.433690 16 C px 286 -9.379069 11 C py
96 -8.802837 4 C px 151 -8.755209 6 C py
257 -8.151275 10 C s 448 8.074181 17 C py
70 -8.024297 3 C py 259 -7.781467 10 C py
Vector 124 Occ=0.000000D+00 E= 3.797518D-01
MO Center= -2.2D+00, 2.2D+00, -4.2D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 -8.087203 7 C pz 44 7.495340 2 C pz
206 3.268656 8 C pz 71 -3.124724 3 C pz
17 -2.747105 1 O pz 152 2.619750 6 C pz
287 2.252877 11 C pz 260 -1.800963 10 C pz
98 1.470597 4 C pz 125 -1.329478 5 C pz
Vector 125 Occ=0.000000D+00 E= 3.837123D-01
MO Center= 6.1D-01, 1.2D+00, -7.1D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 26.734261 4 C s 69 -24.225324 3 C px
68 -23.814658 3 C s 96 -20.451156 4 C px
286 19.917018 11 C py 122 19.691125 5 C s
41 -18.721166 2 C s 340 -18.314635 13 C py
393 -14.759575 15 C px 285 13.866348 11 C px
Vector 126 Occ=0.000000D+00 E= 3.871846D-01
MO Center= 6.7D-01, -1.0D+00, -3.9D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 12.050851 4 C s 338 11.798498 13 C s
419 -10.594576 16 C s 177 9.811360 7 C px
393 -9.156805 15 C px 392 8.029102 15 C s
259 7.432332 10 C py 258 -6.915855 10 C px
420 -6.567260 16 C px 42 -6.531137 2 C px
Vector 127 Occ=0.000000D+00 E= 3.908151D-01
MO Center= -1.1D+00, 1.6D+00, -5.7D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 28.939490 4 C s 149 -23.781851 6 C s
392 17.705374 15 C s 68 15.379917 3 C s
97 -15.258735 4 C py 122 -13.890591 5 C s
41 -13.368126 2 C s 286 12.407174 11 C py
257 11.790233 10 C s 43 -11.082884 2 C py
Vector 128 Occ=0.000000D+00 E= 3.956523D-01
MO Center= 1.4D-01, 1.1D+00, 3.4D-04, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 21.667583 4 C s 393 -16.172102 15 C px
69 -14.796921 3 C px 338 14.305377 13 C s
420 -14.348158 16 C px 43 -13.968178 2 C py
96 -13.839605 4 C px 419 -11.876428 16 C s
122 11.444244 5 C s 446 -11.057337 17 C s
Vector 129 Occ=0.000000D+00 E= 3.989513D-01
MO Center= -1.8D+00, -2.0D+00, 1.7D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 7.761140 10 C pz 449 -7.264093 17 C pz
422 2.978825 16 C pz 476 2.656743 18 O pz
206 -2.565621 8 C pz 44 2.198898 2 C pz
287 -2.043156 11 C pz 152 -1.494092 6 C pz
71 -1.103786 3 C pz 395 -0.993359 15 C pz
Vector 130 Occ=0.000000D+00 E= 4.016556D-01
MO Center= 2.1D-02, -2.4D-01, -2.3D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 40.492674 16 C s 338 -31.737236 13 C s
151 22.644364 6 C py 286 19.471241 11 C py
68 -19.218019 3 C s 393 17.782284 15 C px
420 17.428223 16 C px 394 17.218363 15 C py
150 -17.064049 6 C px 178 -14.157335 7 C py
Vector 131 Occ=0.000000D+00 E= 4.070601D-01
MO Center= -4.8D-01, -2.7D-01, -3.6D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 21.864970 4 C s 149 -12.787915 6 C s
151 -10.209982 6 C py 258 9.901510 10 C px
392 8.661778 15 C s 285 -7.765758 11 C px
203 -7.445028 8 C s 284 -7.228574 11 C s
124 -6.829803 5 C py 447 -6.626421 17 C px
Vector 132 Occ=0.000000D+00 E= 4.117055D-01
MO Center= -6.3D-01, -1.8D-01, 9.1D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 15.039352 4 C s 176 11.645060 7 C s
151 -11.552336 6 C py 258 10.019180 10 C px
286 -8.858715 11 C py 259 -8.705011 10 C py
448 8.315773 17 C py 257 -7.775755 10 C s
124 -6.648596 5 C py 447 -6.065470 17 C px
Vector 133 Occ=0.000000D+00 E= 4.135232D-01
MO Center= -3.4D-01, 2.7D-01, -2.4D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 18.813196 11 C py 95 17.109268 4 C s
149 -15.223837 6 C s 43 -15.097256 2 C py
69 -13.305741 3 C px 178 12.063992 7 C py
151 11.021760 6 C py 205 -10.759713 8 C py
41 -8.701786 2 C s 258 8.399978 10 C px
Vector 134 Occ=0.000000D+00 E= 4.190843D-01
MO Center= 1.4D+00, -4.6D-01, -6.6D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 2.837555 6 C pz 449 -2.485782 17 C pz
314 -2.459117 12 O pz 179 -2.240478 7 C pz
341 2.022364 13 C pz 422 1.717568 16 C pz
395 -1.629328 15 C pz 368 -1.111286 14 O pz
260 0.886670 10 C pz 476 0.794537 18 O pz
Vector 135 Occ=0.000000D+00 E= 4.209949D-01
MO Center= 6.6D-01, 6.4D-01, -2.7D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 15.025567 11 C py 420 11.595923 16 C px
257 10.686949 10 C s 176 -10.582213 7 C s
446 10.528763 17 C s 151 10.297714 6 C py
149 -9.985252 6 C s 123 9.129877 5 C px
205 7.275077 8 C py 70 -7.211469 3 C py
Vector 136 Occ=0.000000D+00 E= 4.255609D-01
MO Center= 5.9D-01, -2.0D-01, 2.2D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 50.611505 4 C s 69 -23.633379 3 C px
68 -23.298299 3 C s 96 -22.084271 4 C px
43 -20.915275 2 C py 448 20.178231 17 C py
122 19.693283 5 C s 203 -17.890509 8 C s
420 -17.534954 16 C px 285 16.245813 11 C px
Vector 137 Occ=0.000000D+00 E= 4.324783D-01
MO Center= -1.8D+00, 3.3D-02, 4.2D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 5.538489 8 C pz 233 -2.823870 9 O pz
260 -2.774394 10 C pz 179 -2.547872 7 C pz
314 -1.236427 12 O pz 287 1.166296 11 C pz
449 -1.088945 17 C pz 152 0.992477 6 C pz
44 -0.956707 2 C pz 476 0.749745 18 O pz
Vector 138 Occ=0.000000D+00 E= 4.367996D-01
MO Center= 7.7D-01, -4.0D-01, -1.2D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -9.857833 11 C py 68 9.692973 3 C s
151 -8.819031 6 C py 97 -7.739263 4 C py
177 7.721156 7 C px 122 -7.589107 5 C s
258 -7.292550 10 C px 392 7.230273 15 C s
69 7.178304 3 C px 284 -6.304531 11 C s
Vector 139 Occ=0.000000D+00 E= 4.397646D-01
MO Center= 2.8D-01, -1.0D+00, -4.6D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 46.296373 4 C s 419 -38.110247 16 C s
338 36.608491 13 C s 393 -27.461184 15 C px
420 -27.529659 16 C px 43 -25.106994 2 C py
151 -25.029361 6 C py 392 24.558126 15 C s
177 24.297094 7 C px 258 -19.710584 10 C px
Vector 140 Occ=0.000000D+00 E= 4.437353D-01
MO Center= 1.0D+00, -2.4D-01, 2.1D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 -18.620149 7 C s 286 17.954165 11 C py
151 17.810554 6 C py 284 15.886747 11 C s
257 15.218652 10 C s 338 13.289255 13 C s
178 9.877778 7 C py 419 -9.580001 16 C s
41 -9.411278 2 C s 259 9.282551 10 C py
Vector 141 Occ=0.000000D+00 E= 4.471296D-01
MO Center= 1.7D-01, -1.2D+00, -1.7D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 23.253532 7 C s 257 -22.393011 10 C s
286 -16.464031 11 C py 151 -16.195316 6 C py
338 -15.912824 13 C s 178 -14.356479 7 C py
419 12.474202 16 C s 259 -12.199731 10 C py
43 11.987226 2 C py 41 11.839441 2 C s
Vector 142 Occ=0.000000D+00 E= 4.541565D-01
MO Center= -7.4D-01, 3.2D-01, -3.2D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 26.622940 4 C s 338 22.675266 13 C s
419 -22.274909 16 C s 420 -21.864233 16 C px
393 -20.600054 15 C px 394 -16.367722 15 C py
340 -15.290739 13 C py 446 -15.025854 17 C s
69 -14.743185 3 C px 43 -14.640476 2 C py
Vector 143 Occ=0.000000D+00 E= 4.580168D-01
MO Center= 4.0D-01, -7.3D-01, -7.8D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 12.766566 8 C py 177 8.739715 7 C px
257 8.201297 10 C s 176 -8.154135 7 C s
14 8.007869 1 O s 446 8.041622 17 C s
95 -7.715313 4 C s 151 7.537930 6 C py
339 -6.770054 13 C px 41 -6.485336 2 C s
Vector 144 Occ=0.000000D+00 E= 4.641936D-01
MO Center= -9.8D-01, -8.9D-01, 1.4D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 14.333277 7 C py 259 13.883669 10 C py
392 12.933495 15 C s 95 12.314352 4 C s
473 11.718005 18 O s 43 -10.017881 2 C py
149 -9.810343 6 C s 176 -8.819462 7 C s
177 8.612026 7 C px 286 8.564001 11 C py
Vector 145 Occ=0.000000D+00 E= 4.766223D-01
MO Center= 8.2D-01, -6.5D-01, 3.4D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.384110 3 C s 96 9.728016 4 C px
259 9.035322 10 C py 122 -8.975052 5 C s
392 7.345722 15 C s 286 -7.225911 11 C py
340 7.142440 13 C py 285 -6.408162 11 C px
284 -6.315273 11 C s 448 -6.291258 17 C py
Vector 146 Occ=0.000000D+00 E= 4.790596D-01
MO Center= 2.7D+00, -1.3D+00, -7.7D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 8.400702 11 C pz 341 -8.102150 13 C pz
260 -5.029010 10 C pz 395 3.769128 15 C pz
449 3.030297 17 C pz 368 3.012390 14 O pz
422 -2.440003 16 C pz 314 -2.258327 12 O pz
125 0.680242 5 C pz 152 -0.655942 6 C pz
Vector 147 Occ=0.000000D+00 E= 4.827172D-01
MO Center= 8.9D-02, -2.8D-02, -6.0D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 5.301209 17 C px 393 4.659867 15 C px
178 4.621684 7 C py 285 4.002724 11 C px
394 -3.922951 15 C py 530 -3.628590 23 H s
97 3.515209 4 C py 258 -3.471591 10 C px
205 -3.349691 8 C py 96 3.222054 4 C px
Vector 148 Occ=0.000000D+00 E= 4.963275D-01
MO Center= 8.1D-01, -1.4D-01, -1.0D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 -9.910609 10 C py 122 9.219227 5 C s
150 -8.194671 6 C px 178 -7.919825 7 C py
123 7.494394 5 C px 68 -6.897872 3 C s
394 -6.707177 15 C py 96 -6.638526 4 C px
530 -5.486047 23 H s 284 5.391359 11 C s
Vector 149 Occ=0.000000D+00 E= 5.009339D-01
MO Center= 2.1D-01, -8.9D-01, 1.8D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 12.791358 10 C px 421 11.090317 16 C py
285 -10.433136 11 C px 95 9.571965 4 C s
177 9.276730 7 C px 204 -9.309877 8 C px
340 8.281427 13 C py 392 7.913904 15 C s
311 -7.588448 12 O s 339 7.230868 13 C px
Vector 150 Occ=0.000000D+00 E= 5.066752D-01
MO Center= 1.9D-01, 1.2D+00, -1.5D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 12.356096 8 C py 176 -11.872653 7 C s
95 -10.917992 4 C s 257 10.428324 10 C s
258 -9.958086 10 C px 177 9.866835 7 C px
419 -8.260437 16 C s 122 -7.638235 5 C s
42 -7.408729 2 C px 68 7.194348 3 C s
Vector 151 Occ=0.000000D+00 E= 5.143031D-01
MO Center= -2.7D-01, -4.8D-01, -2.2D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 21.170393 4 C s 149 -21.229280 6 C s
68 16.273191 3 C s 122 -16.270562 5 C s
392 15.704819 15 C s 340 14.906164 13 C py
284 -13.576523 11 C s 97 -13.231808 4 C py
394 13.016976 15 C py 419 12.863583 16 C s
Vector 152 Occ=0.000000D+00 E= 5.254071D-01
MO Center= -2.0D-01, -2.6D-01, -1.6D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 29.253409 8 C py 257 23.317382 10 C s
176 -22.942223 7 C s 446 20.292382 17 C s
151 19.647993 6 C py 286 16.722671 11 C py
41 -15.780250 2 C s 68 14.198873 3 C s
258 -13.638443 10 C px 420 13.009499 16 C px
Vector 153 Occ=0.000000D+00 E= 5.351162D-01
MO Center= 1.4D-01, -4.2D-01, -2.0D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 32.113993 8 C py 176 -21.551622 7 C s
419 -21.017880 16 C s 257 20.844034 10 C s
68 17.683089 3 C s 338 16.431705 13 C s
446 16.061566 17 C s 177 14.046332 7 C px
41 -13.558014 2 C s 258 -13.200389 10 C px
Vector 154 Occ=0.000000D+00 E= 5.464823D-01
MO Center= -6.1D-01, 3.6D-01, -9.9D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 22.656205 8 C py 446 16.150166 17 C s
257 14.200907 10 C s 176 -12.334611 7 C s
41 -11.655703 2 C s 151 11.693372 6 C py
393 9.695173 15 C px 178 -8.638063 7 C py
259 -8.342487 10 C py 420 7.555133 16 C px
Vector 155 Occ=0.000000D+00 E= 5.518692D-01
MO Center= -4.7D-01, -7.4D-01, -7.5D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 13.602745 8 C py 95 -12.343541 4 C s
446 9.139188 17 C s 176 -9.075239 7 C s
284 9.031878 11 C s 392 -8.545473 15 C s
257 8.197518 10 C s 447 -7.565779 17 C px
419 -6.929145 16 C s 420 6.260970 16 C px
Vector 156 Occ=0.000000D+00 E= 5.645641D-01
MO Center= -5.1D-01, -3.0D-01, -8.9D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 13.288563 4 C s 177 11.035654 7 C px
205 10.524936 8 C py 68 9.475113 3 C s
258 -9.424123 10 C px 122 -7.855085 5 C s
41 -6.559103 2 C s 149 -6.532850 6 C s
392 6.161376 15 C s 124 -6.110503 5 C py
Vector 157 Occ=0.000000D+00 E= 5.759227D-01
MO Center= 1.4D-01, 1.2D-01, -2.8D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 -11.746177 15 C s 205 11.002372 8 C py
284 8.964205 11 C s 446 8.655869 17 C s
151 8.574501 6 C py 95 -7.933637 4 C s
97 7.812053 4 C py 70 -7.411752 3 C py
176 -7.225679 7 C s 41 -6.422172 2 C s
Vector 158 Occ=0.000000D+00 E= 5.845704D-01
MO Center= -4.3D-01, -8.7D-01, -5.1D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 18.537177 4 C s 43 -13.916471 2 C py
338 12.270261 13 C s 419 -12.320313 16 C s
340 -10.872599 13 C py 393 -10.921384 15 C px
151 -10.445942 6 C py 420 -10.379603 16 C px
69 -9.739386 3 C px 203 -9.317273 8 C s
Vector 159 Occ=0.000000D+00 E= 5.908030D-01
MO Center= 6.2D-01, 3.2D+00, -1.1D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 2.099811 6 C pz 44 1.787751 2 C pz
71 -1.325854 3 C pz 125 -1.256782 5 C pz
179 -1.222249 7 C pz 206 -0.769882 8 C pz
341 -0.773360 13 C pz 314 -0.620698 12 O pz
17 -0.433584 1 O pz 94 0.430201 4 C pz
Vector 160 Occ=0.000000D+00 E= 5.954208D-01
MO Center= 1.1D+00, 8.1D-02, 1.3D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 14.805913 11 C py 284 10.535201 11 C s
258 8.432063 10 C px 176 -8.100319 7 C s
340 -7.760414 13 C py 365 7.433763 14 O s
446 7.347219 17 C s 257 6.981331 10 C s
177 -6.559572 7 C px 392 -6.380115 15 C s
Vector 161 Occ=0.000000D+00 E= 6.135070D-01
MO Center= 3.8D-01, 2.6D+00, -5.5D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 8.530670 11 C py 258 8.038540 10 C px
178 7.878565 7 C py 284 6.565527 11 C s
257 6.529987 10 C s 177 -6.109276 7 C px
176 -5.949257 7 C s 313 5.578851 12 O py
42 5.538316 2 C px 285 -5.359041 11 C px
Vector 162 Occ=0.000000D+00 E= 6.165006D-01
MO Center= -1.1D-01, -8.5D-01, -1.0D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 16.835856 4 C s 205 -15.836868 8 C py
257 -14.057596 10 C s 151 -13.628544 6 C py
446 -12.767333 17 C s 68 -11.191272 3 C s
176 10.638485 7 C s 420 -10.071676 16 C px
230 9.031470 9 O s 448 8.812472 17 C py
Vector 163 Occ=0.000000D+00 E= 6.237420D-01
MO Center= 3.6D-02, 2.7D+00, 9.5D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.034211 8 C pz 152 -0.884229 6 C pz
67 0.875884 3 C pz 287 0.835829 11 C pz
260 -0.751256 10 C pz 94 0.642112 4 C pz
125 0.636898 5 C pz 63 -0.572521 3 C pz
40 0.483225 2 C pz 98 -0.443586 4 C pz
Vector 164 Occ=0.000000D+00 E= 6.352414D-01
MO Center= 7.0D-02, 2.0D-01, -1.7D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.890269 10 C pz 449 -1.831054 17 C pz
287 -1.408153 11 C pz 44 -0.978911 2 C pz
422 0.844036 16 C pz 148 -0.788105 6 C pz
314 0.613731 12 O pz 283 -0.593444 11 C pz
179 0.567559 7 C pz 341 0.559226 13 C pz
Vector 165 Occ=0.000000D+00 E= 6.385384D-01
MO Center= 5.0D-01, 1.1D+00, 1.7D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 9.387016 6 C py 340 8.393186 13 C py
69 6.779918 3 C px 393 6.503910 15 C px
43 5.844234 2 C py 448 -5.574252 17 C py
42 -5.319187 2 C px 95 -5.177247 4 C s
420 4.902823 16 C px 96 4.431614 4 C px
Vector 166 Occ=0.000000D+00 E= 6.419105D-01
MO Center= 3.9D-01, -1.4D+00, 5.7D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.222100 8 C pz 422 1.117720 16 C pz
449 -1.103873 17 C pz 68 -0.916318 3 C s
71 0.710104 3 C pz 419 0.705401 16 C s
122 0.617510 5 C s 177 -0.617440 7 C px
98 -0.563339 4 C pz 338 -0.559427 13 C s
Vector 167 Occ=0.000000D+00 E= 6.420685D-01
MO Center= 3.5D-01, 1.2D+00, -1.6D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.356815 3 C s 419 -13.759052 16 C s
122 -12.458049 5 C s 177 12.396710 7 C px
257 11.055824 10 C s 338 10.827357 13 C s
258 -10.046427 10 C px 176 -9.858806 7 C s
205 8.441127 8 C py 178 7.766892 7 C py
Vector 168 Occ=0.000000D+00 E= 6.487743D-01
MO Center= 7.9D-01, -1.9D+00, -2.8D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 8.666075 10 C px 393 -8.392426 15 C px
177 -7.917711 7 C px 340 -7.811230 13 C py
68 -7.366117 3 C s 205 -7.359128 8 C py
151 -6.933013 6 C py 122 6.454930 5 C s
446 -6.270544 17 C s 257 -5.604964 10 C s
Vector 169 Occ=0.000000D+00 E= 6.510047D-01
MO Center= 5.4D-01, 1.1D+00, 6.4D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.663816 3 C pz 179 1.627191 7 C pz
287 1.604808 11 C pz 44 -1.417695 2 C pz
98 -1.229835 4 C pz 260 -1.201939 10 C pz
152 -1.184867 6 C pz 422 -0.873948 16 C pz
449 0.873380 17 C pz 67 -0.814686 3 C pz
Vector 170 Occ=0.000000D+00 E= 6.517308D-01
MO Center= -1.1D+00, 2.8D+00, -4.2D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 30.961627 4 C s 69 -19.783169 3 C px
68 -17.076666 3 C s 122 14.850765 5 C s
149 -13.489367 6 C s 96 -12.839866 4 C px
258 12.350779 10 C px 43 -11.270941 2 C py
41 -10.769174 2 C s 489 -9.363670 19 H s
Vector 171 Occ=0.000000D+00 E= 6.702916D-01
MO Center= 1.5D-01, -1.7D+00, 1.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.884229 7 C pz 206 -1.696749 8 C pz
152 -1.207658 6 C pz 287 1.016232 11 C pz
418 -0.896721 16 C pz 341 -0.811831 13 C pz
71 0.758545 3 C pz 98 -0.708368 4 C pz
67 -0.682162 3 C pz 44 -0.614681 2 C pz
Vector 172 Occ=0.000000D+00 E= 6.761816D-01
MO Center= -1.1D+00, -8.6D-01, -7.5D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -24.854818 16 C s 338 23.328443 13 C s
95 18.516839 4 C s 420 -15.495393 16 C px
176 -14.998787 7 C s 43 -13.802833 2 C py
392 12.931391 15 C s 393 -12.527163 15 C px
258 -12.378597 10 C px 68 11.344747 3 C s
Vector 173 Occ=0.000000D+00 E= 6.839343D-01
MO Center= 6.2D-01, 1.3D+00, 2.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 10.921642 11 C s 338 10.807561 13 C s
419 -9.097287 16 C s 122 8.969011 5 C s
96 -8.871809 4 C px 68 -7.954766 3 C s
151 7.967427 6 C py 340 -7.904035 13 C py
392 -7.756308 15 C s 176 -7.219548 7 C s
Vector 174 Occ=0.000000D+00 E= 6.916501D-01
MO Center= 9.1D-02, -1.7D+00, -1.1D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 22.174638 4 C s 68 -18.075612 3 C s
122 15.342800 5 C s 257 -15.186319 10 C s
176 13.491726 7 C s 448 12.514000 17 C py
205 -12.221688 8 C py 96 -11.158854 4 C px
258 10.423728 10 C px 420 -10.195180 16 C px
Vector 175 Occ=0.000000D+00 E= 7.005550D-01
MO Center= 6.5D-01, 2.0D+00, 4.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 1.750220 4 C pz 125 -1.680113 5 C pz
94 -1.492865 4 C pz 121 1.439736 5 C pz
260 1.378009 10 C pz 71 -0.866761 3 C pz
449 -0.842383 17 C pz 395 -0.765094 15 C pz
422 0.735643 16 C pz 206 -0.637970 8 C pz
Vector 176 Occ=0.000000D+00 E= 7.022947D-01
MO Center= 4.4D-02, -3.9D-01, -4.9D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 18.881948 6 C py 286 17.873378 11 C py
176 -14.944536 7 C s 257 14.950915 10 C s
41 -12.185908 2 C s 446 12.154192 17 C s
205 11.001584 8 C py 420 7.764486 16 C px
149 -7.517420 6 C s 394 7.369483 15 C py
Vector 177 Occ=0.000000D+00 E= 7.056855D-01
MO Center= -2.3D-01, -4.3D-01, 8.1D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 10.443798 11 C py 420 8.680536 16 C px
419 7.819004 16 C s 338 -7.342945 13 C s
446 7.279010 17 C s 151 6.908458 6 C py
392 -6.895935 15 C s 549 5.877112 25 H s
177 -5.114397 7 C px 258 5.108528 10 C px
Vector 178 Occ=0.000000D+00 E= 7.130147D-01
MO Center= -2.9D-01, 1.1D+00, -3.3D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 6.118874 7 C pz 152 -3.022429 6 C pz
44 -2.782036 2 C pz 206 -2.400181 8 C pz
287 -1.902071 11 C pz 125 1.716999 5 C pz
341 1.531273 13 C pz 98 -1.352102 4 C pz
71 1.228947 3 C pz 40 -1.065933 2 C pz
Vector 179 Occ=0.000000D+00 E= 7.184067D-01
MO Center= -2.4D-02, -1.0D-01, 3.9D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.570956 7 C pz 152 -2.075719 6 C pz
206 -1.564667 8 C pz 395 1.308428 15 C pz
341 -1.117165 13 C pz 40 -1.089973 2 C pz
67 1.074792 3 C pz 391 -1.058074 15 C pz
260 0.902173 10 C pz 422 -0.854575 16 C pz
Vector 180 Occ=0.000000D+00 E= 7.229118D-01
MO Center= 2.5D-01, -7.0D-01, -2.0D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 3.793605 10 C pz 287 -2.642761 11 C pz
395 -2.284649 15 C pz 449 -2.152657 17 C pz
422 2.125975 16 C pz 341 1.912695 13 C pz
44 1.491262 2 C pz 71 -1.132380 3 C pz
391 1.116562 15 C pz 179 -1.083320 7 C pz
Vector 181 Occ=0.000000D+00 E= 7.251671D-01
MO Center= -7.5D-01, 5.2D-01, 3.1D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -17.600356 11 C py 149 17.113022 6 C s
257 -14.447405 10 C s 176 14.019273 7 C s
95 -13.208606 4 C s 151 -12.184228 6 C py
41 11.716173 2 C s 43 10.778031 2 C py
446 -8.722247 17 C s 392 -8.242934 15 C s
Vector 182 Occ=0.000000D+00 E= 7.294206D-01
MO Center= -5.7D-01, 4.3D-01, -2.4D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 11.402206 7 C s 257 -10.248889 10 C s
338 -8.202650 13 C s 41 7.983485 2 C s
43 7.662601 2 C py 419 7.581532 16 C s
95 -7.525094 4 C s 149 7.504904 6 C s
69 6.952927 3 C px 151 -6.796430 6 C py
Vector 183 Occ=0.000000D+00 E= 7.418352D-01
MO Center= 6.2D-02, 6.9D-01, 1.3D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 14.042369 7 C s 286 -13.755832 11 C py
257 -12.699816 10 C s 446 -7.739786 17 C s
205 -7.486496 8 C py 151 -7.433615 6 C py
178 -7.205160 7 C py 95 6.678397 4 C s
258 6.528136 10 C px 68 -6.411788 3 C s
Vector 184 Occ=0.000000D+00 E= 7.434092D-01
MO Center= 3.0D-01, -3.2D-01, 9.2D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 15.014864 6 C py 446 12.050796 17 C s
286 11.743311 11 C py 257 10.068746 10 C s
393 9.330561 15 C px 420 9.009858 16 C px
205 8.964995 8 C py 394 8.896058 15 C py
419 8.516609 16 C s 176 -7.119070 7 C s
Vector 185 Occ=0.000000D+00 E= 7.444771D-01
MO Center= -3.3D-01, 3.5D-01, -9.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 6.206770 10 C pz 287 -3.818122 11 C pz
449 -2.699333 17 C pz 206 -2.462154 8 C pz
341 1.791885 13 C pz 125 1.716048 5 C pz
179 1.625719 7 C pz 98 -1.532332 4 C pz
152 -1.416155 6 C pz 71 1.156627 3 C pz
Vector 186 Occ=0.000000D+00 E= 7.591321D-01
MO Center= -1.7D-01, 2.5D-01, 8.8D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 11.671795 13 C s 419 -10.338980 16 C s
284 9.874795 11 C s 176 -8.759588 7 C s
69 -8.189218 3 C px 340 -8.034224 13 C py
286 7.200738 11 C py 124 6.941159 5 C py
393 -6.938505 15 C px 41 -6.344475 2 C s
Vector 187 Occ=0.000000D+00 E= 7.613753D-01
MO Center= -4.0D-02, -8.6D-02, -5.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 2.199434 11 C pz 152 -1.722487 6 C pz
341 -1.346967 13 C pz 175 1.055738 7 C pz
44 0.998009 2 C pz 148 0.976836 6 C pz
422 -0.903513 16 C pz 40 -0.818905 2 C pz
125 0.801930 5 C pz 395 0.795288 15 C pz
Vector 188 Occ=0.000000D+00 E= 7.683722D-01
MO Center= 1.9D-01, -3.1D-01, -4.5D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 15.625396 4 C s 151 14.100771 6 C py
149 -13.633662 6 C s 41 -12.861475 2 C s
257 12.271197 10 C s 286 12.246235 11 C py
176 -12.137939 7 C s 205 9.151945 8 C py
446 8.009497 17 C s 177 7.933720 7 C px
Vector 189 Occ=0.000000D+00 E= 7.687887D-01
MO Center= -8.6D-02, -8.1D-01, 1.5D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 1.699800 11 C pz 445 1.388639 17 C pz
152 -1.032290 6 C pz 341 -0.992210 13 C pz
283 -0.893877 11 C pz 418 -0.868856 16 C pz
44 0.798354 2 C pz 256 -0.795505 10 C pz
449 -0.792515 17 C pz 422 0.701170 16 C pz
Vector 190 Occ=0.000000D+00 E= 7.750007D-01
MO Center= -1.8D-01, -7.4D-01, 5.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.486157 7 C pz 152 -2.152767 6 C pz
44 -2.062918 2 C pz 202 -1.363742 8 C pz
422 1.241836 16 C pz 337 -1.166051 13 C pz
395 -1.134577 15 C pz 71 1.123400 3 C pz
287 1.094022 11 C pz 260 -1.074152 10 C pz
Vector 191 Occ=0.000000D+00 E= 7.802439D-01
MO Center= 9.3D-02, 1.0D+00, -2.7D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 19.246107 7 C s 151 -17.166786 6 C py
257 -16.299329 10 C s 338 -14.824623 13 C s
419 13.147236 16 C s 284 -12.370305 11 C s
41 12.025397 2 C s 205 -11.971789 8 C py
286 -11.468805 11 C py 70 11.192636 3 C py
Vector 192 Occ=0.000000D+00 E= 7.830858D-01
MO Center= 4.1D-01, -5.3D-01, 4.7D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.647149 7 C pz 152 -2.198077 6 C pz
287 1.823147 11 C pz 206 -1.571281 8 C pz
337 -1.545714 13 C pz 449 1.232061 17 C pz
260 -1.105349 10 C pz 40 -0.931320 2 C pz
391 0.782760 15 C pz 202 0.755895 8 C pz
Vector 193 Occ=0.000000D+00 E= 7.965726D-01
MO Center= -2.7D-01, 1.5D+00, -4.0D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 30.265947 4 C s 392 18.593908 15 C s
149 -18.072225 6 C s 43 -14.916303 2 C py
69 -10.967590 3 C px 178 10.616732 7 C py
203 -10.096130 8 C s 177 9.540705 7 C px
41 -9.034305 2 C s 286 8.645234 11 C py
Vector 194 Occ=0.000000D+00 E= 8.019158D-01
MO Center= 6.2D-01, 1.7D+00, 4.0D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -1.666492 11 C pz 260 1.589501 10 C pz
449 -1.400473 17 C pz 341 1.328065 13 C pz
422 1.144057 16 C pz 395 -1.036680 15 C pz
179 -0.828537 7 C pz 283 0.811777 11 C pz
445 0.790860 17 C pz 67 -0.680698 3 C pz
Vector 195 Occ=0.000000D+00 E= 8.085954D-01
MO Center= 1.6D-01, -1.8D+00, 5.8D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 11.513639 10 C s 421 -11.421762 16 C py
122 -11.254763 5 C s 394 11.186252 15 C py
68 11.123242 3 C s 446 11.020025 17 C s
95 -10.479737 4 C s 205 10.474848 8 C py
96 9.734473 4 C px 393 8.807818 15 C px
Vector 196 Occ=0.000000D+00 E= 8.185560D-01
MO Center= 8.9D-02, -5.2D-01, 1.3D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 3.488885 10 C pz 449 -2.408177 17 C pz
287 -2.358504 11 C pz 179 -1.941826 7 C pz
152 1.703532 6 C pz 256 -1.465281 10 C pz
422 1.111027 16 C pz 148 -0.859687 6 C pz
341 0.858322 13 C pz 125 -0.768472 5 C pz
Vector 197 Occ=0.000000D+00 E= 8.303882D-01
MO Center= 9.8D-02, 4.3D-01, 5.9D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -5.247616 11 C pz 260 5.207784 10 C pz
152 4.784596 6 C pz 179 -4.520749 7 C pz
44 2.501934 2 C pz 341 2.461886 13 C pz
125 -2.266852 5 C pz 449 -1.932946 17 C pz
175 1.889309 7 C pz 148 -1.573476 6 C pz
Vector 198 Occ=0.000000D+00 E= 8.338463D-01
MO Center= 3.7D-01, 2.1D+00, -7.8D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 39.512352 4 C s 149 -18.562887 6 C s
392 15.345279 15 C s 43 -13.500128 2 C py
203 -13.025862 8 C s 96 -12.731205 4 C px
97 -12.483825 4 C py 448 11.821901 17 C py
41 -10.215669 2 C s 69 -9.950664 3 C px
Vector 199 Occ=0.000000D+00 E= 8.439226D-01
MO Center= -8.6D-01, 2.7D-01, 1.2D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.220582 7 C pz 445 0.987702 17 C pz
179 -0.974179 7 C pz 44 0.777718 2 C pz
283 0.765002 11 C pz 40 -0.733905 2 C pz
152 0.701603 6 C pz 422 0.667644 16 C pz
449 -0.669937 17 C pz 202 -0.635824 8 C pz
Vector 200 Occ=0.000000D+00 E= 8.508477D-01
MO Center= 4.4D-01, 1.1D-01, -8.3D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 14.765189 4 C s 176 9.896732 7 C s
419 9.418745 16 C s 178 -9.325206 7 C py
257 -8.924762 10 C s 338 -8.319550 13 C s
258 7.703679 10 C px 97 -6.741452 4 C py
259 -6.328721 10 C py 284 -6.321532 11 C s
Vector 201 Occ=0.000000D+00 E= 8.569203D-01
MO Center= 9.2D-01, -1.9D+00, -5.4D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 -12.665835 7 C s 419 -12.299209 16 C s
338 12.178828 13 C s 95 11.737604 4 C s
257 10.595969 10 C s 205 9.861774 8 C py
41 -9.450128 2 C s 43 -8.850229 2 C py
258 -8.878789 10 C px 393 -8.249597 15 C px
Vector 202 Occ=0.000000D+00 E= 8.656410D-01
MO Center= -3.2D-01, 1.0D+00, -9.1D-07, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 17.631378 4 C s 69 -7.548165 3 C px
448 7.568215 17 C py 43 -6.648158 2 C py
123 -6.569807 5 C px 420 -6.347224 16 C px
177 -5.924697 7 C px 257 -5.877843 10 C s
64 5.659015 3 C s 91 -5.515125 4 C s
Vector 203 Occ=0.000000D+00 E= 8.667074D-01
MO Center= 3.5D-01, -8.7D-01, 3.2D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.464256 7 C pz 314 1.326303 12 O pz
148 -1.313785 6 C pz 283 -1.241398 11 C pz
206 -1.230213 8 C pz 256 1.035612 10 C pz
260 0.945487 10 C pz 175 0.922328 7 C pz
287 -0.841041 11 C pz 152 -0.736415 6 C pz
Vector 204 Occ=0.000000D+00 E= 8.709991D-01
MO Center= 3.3D-01, 1.5D+00, -3.5D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 6.799541 4 C s 68 5.465952 3 C s
421 -4.822259 16 C py 123 4.767674 5 C px
65 -3.875846 3 C px 257 3.849014 10 C s
178 3.492492 7 C py 14 3.444184 1 O s
39 -3.386706 2 C py 174 -3.340137 7 C py
Vector 205 Occ=0.000000D+00 E= 8.766276D-01
MO Center= 8.5D-01, -2.2D+00, 1.6D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 14.880023 6 C s 286 -13.044242 11 C py
95 -10.924587 4 C s 394 -10.239613 15 C py
176 9.906614 7 C s 259 -9.668392 10 C py
392 -9.425955 15 C s 122 8.930232 5 C s
257 -8.334203 10 C s 68 -7.651581 3 C s
Vector 206 Occ=0.000000D+00 E= 8.825178D-01
MO Center= -7.5D-03, 2.4D+00, -9.3D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -9.139152 3 C s 64 8.966642 3 C s
151 8.700832 6 C py 69 -8.284983 3 C px
205 -7.870967 8 C py 122 7.591022 5 C s
95 6.724661 4 C s 286 6.177708 11 C py
70 5.859146 3 C py 92 4.874609 4 C px
Vector 207 Occ=0.000000D+00 E= 8.919308D-01
MO Center= -2.9D-01, 3.2D-02, 6.5D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -0.776129 3 C pz 40 0.731772 2 C pz
148 -0.731314 6 C pz 121 0.667266 5 C pz
337 -0.618350 13 C pz 418 0.609760 16 C pz
283 0.593297 11 C pz 125 -0.559010 5 C pz
152 0.546998 6 C pz 445 -0.446434 17 C pz
Vector 208 Occ=0.000000D+00 E= 8.964349D-01
MO Center= 2.1D-01, -2.2D-01, 2.2D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 6.946492 15 C s 151 -5.196565 6 C py
118 4.869521 5 C s 415 -4.836081 16 C s
70 -4.548201 3 C py 205 4.464600 8 C py
258 -4.165381 10 C px 259 -3.615202 10 C py
123 3.316328 5 C px 286 -3.064679 11 C py
Vector 209 Occ=0.000000D+00 E= 9.067686D-01
MO Center= 1.6D-02, -4.3D-01, 7.9D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 15.226742 13 C s 419 -15.213408 16 C s
176 -10.846528 7 C s 393 -9.246774 15 C px
43 -7.232007 2 C py 340 -7.241457 13 C py
257 6.686779 10 C s 284 6.689058 11 C s
41 -6.542691 2 C s 259 5.888153 10 C py
Vector 210 Occ=0.000000D+00 E= 9.140834D-01
MO Center= 7.5D-02, -3.0D-01, -6.2D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 9.237405 11 C py 284 7.156658 11 C s
68 -6.913724 3 C s 151 6.189250 6 C py
69 -5.581858 3 C px 392 -5.477752 15 C s
122 5.217527 5 C s 177 -4.997590 7 C px
124 4.888609 5 C py 96 -4.753058 4 C px
Vector 211 Occ=0.000000D+00 E= 9.164782D-01
MO Center= 2.4D-01, 2.2D-01, 6.2D-04, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 1.737959 10 C pz 283 -1.643868 11 C pz
148 -1.201500 6 C pz 337 1.127253 13 C pz
202 -1.013157 8 C pz 175 0.908838 7 C pz
121 0.798420 5 C pz 391 -0.744203 15 C pz
179 0.683214 7 C pz 445 -0.657262 17 C pz
Vector 212 Occ=0.000000D+00 E= 9.191627D-01
MO Center= 7.2D-01, 2.3D-02, 9.5D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 23.677699 4 C s 392 12.208772 15 C s
118 9.845147 5 C s 151 -9.716184 6 C py
149 -9.104021 6 C s 420 -8.639169 16 C px
43 -7.691857 2 C py 177 7.454292 7 C px
203 -7.355048 8 C s 284 -6.850756 11 C s
Vector 213 Occ=0.000000D+00 E= 9.241018D-01
MO Center= 4.9D-01, 1.1D+00, -2.9D-04, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 13.632161 8 C py 68 8.283841 3 C s
177 8.204793 7 C px 259 -7.839815 10 C py
258 -6.161650 10 C px 122 -6.071889 5 C s
446 6.068856 17 C s 178 -5.105679 7 C py
173 4.895837 7 C px 145 -4.532908 6 C s
Vector 214 Occ=0.000000D+00 E= 9.323669D-01
MO Center= -6.2D-01, 7.9D-01, -3.1D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.710256 8 C pz 256 -1.702627 10 C pz
283 1.566102 11 C pz 175 -1.062742 7 C pz
94 -0.849861 4 C pz 314 -0.843898 12 O pz
67 0.789440 3 C pz 152 0.687568 6 C pz
148 0.629193 6 C pz 233 -0.537922 9 O pz
Vector 215 Occ=0.000000D+00 E= 9.387868D-01
MO Center= 1.4D-02, -3.4D-01, 8.1D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 7.294968 6 C py 419 6.855788 16 C s
393 5.950139 15 C px 420 5.978971 16 C px
258 5.786269 10 C px 338 -5.766076 13 C s
446 5.740104 17 C s 199 5.519553 8 C s
174 4.604609 7 C py 95 -4.482347 4 C s
Vector 216 Occ=0.000000D+00 E= 9.444180D-01
MO Center= 6.1D-01, -3.4D-01, -1.2D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 27.955157 4 C s 151 -14.288985 6 C py
393 -12.597799 15 C px 420 -12.301310 16 C px
448 10.782891 17 C py 203 -9.774287 8 C s
43 -9.580695 2 C py 340 -9.561933 13 C py
69 -9.091785 3 C px 338 9.096120 13 C s
Vector 217 Occ=0.000000D+00 E= 9.494147D-01
MO Center= 1.7D-01, 7.5D-01, -5.7D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.788297 2 C py 65 7.250308 3 C px
147 -6.816605 6 C py 43 6.389622 2 C py
118 6.204983 5 C s 95 -5.933768 4 C s
174 5.956444 7 C py 120 -5.711337 5 C py
442 5.433839 17 C s 14 -5.032245 1 O s
Vector 218 Occ=0.000000D+00 E= 9.604699D-01
MO Center= 3.7D-01, -1.4D+00, 3.3D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 0.783542 10 C pz 418 -0.575349 16 C pz
175 0.522212 7 C pz 148 -0.508945 6 C pz
391 0.455315 15 C pz 287 -0.438365 11 C pz
256 -0.433273 10 C pz 294 -0.427976 11 C d -1
337 -0.423932 13 C pz 395 -0.424750 15 C pz
Vector 219 Occ=0.000000D+00 E= 9.634951D-01
MO Center= -1.2D-01, -1.1D+00, 4.2D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
418 -1.027794 16 C pz 391 0.984897 15 C pz
148 -0.667102 6 C pz 175 0.654969 7 C pz
202 -0.620367 8 C pz 152 0.600419 6 C pz
287 -0.579457 11 C pz 445 0.563893 17 C pz
40 -0.506976 2 C pz 67 0.479310 3 C pz
Vector 220 Occ=0.000000D+00 E= 9.697925D-01
MO Center= 4.4D-01, -2.7D-01, -3.0D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 10.438129 4 C s 43 -8.054200 2 C py
392 8.067106 15 C s 146 7.904704 6 C px
173 6.790918 7 C px 149 -6.522757 6 C s
178 6.026111 7 C py 199 5.847869 8 C s
64 4.959748 3 C s 336 4.967987 13 C py
Vector 221 Occ=0.000000D+00 E= 9.950243D-01
MO Center= 6.7D-01, -5.1D-01, -2.3D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 11.018690 11 C py 151 9.186953 6 C py
176 -8.390293 7 C s 257 7.855528 10 C s
178 7.059965 7 C py 259 6.504692 10 C py
284 6.300031 11 C s 95 -6.071287 4 C s
334 5.167694 13 C s 389 -4.882408 15 C px
Vector 222 Occ=0.000000D+00 E= 9.979470D-01
MO Center= 2.1D-02, 8.6D-01, -1.5D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 11.145492 12 O s 199 -10.077332 8 C s
388 7.010027 15 C s 259 -6.921579 10 C py
177 -6.815346 7 C px 68 -6.511760 3 C s
95 6.359336 4 C s 282 -5.921182 11 C py
335 5.573194 13 C px 147 5.420721 6 C py
Vector 223 Occ=0.000000D+00 E= 9.991007D-01
MO Center= 6.2D-01, 3.1D-01, 1.1D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 -1.102478 15 C pz 337 1.079214 13 C pz
418 0.985711 16 C pz 283 -0.859801 11 C pz
256 0.781838 10 C pz 445 -0.769845 17 C pz
121 -0.572407 5 C pz 148 0.560309 6 C pz
125 0.413592 5 C pz 161 -0.411199 6 C d 1
Vector 224 Occ=0.000000D+00 E= 1.000681D+00
MO Center= 2.1D-01, -1.5D+00, 2.6D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 8.608314 16 C s 444 8.557800 17 C py
338 -8.286532 13 C s 259 -7.794767 10 C py
416 -7.833210 16 C px 253 -7.239953 10 C s
178 -6.930586 7 C py 393 6.730043 15 C px
176 6.003914 7 C s 38 -5.765001 2 C px
Vector 225 Occ=0.000000D+00 E= 1.013925D+00
MO Center= -5.5D-01, -9.5D-01, 2.2D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
444 9.247565 17 C py 95 -8.297863 4 C s
281 7.310340 11 C px 286 -6.837674 11 C py
473 6.855973 18 O s 149 6.535090 6 C s
334 -6.510166 13 C s 254 6.427048 10 C px
416 -6.269284 16 C px 255 6.206078 10 C py
Vector 226 Occ=0.000000D+00 E= 1.036132D+00
MO Center= 1.7D-02, 1.3D+00, -1.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 11.366822 6 C py 419 10.650619 16 C s
286 9.407659 11 C py 446 9.351387 17 C s
393 8.757788 15 C px 313 8.506586 12 O py
178 -7.827697 7 C py 420 7.770026 16 C px
338 -7.386451 13 C s 281 7.329148 11 C px
Vector 227 Occ=0.000000D+00 E= 1.039675D+00
MO Center= -2.7D-02, 1.2D+00, -1.8D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 8.232909 8 C py 311 -6.825865 12 O s
419 -6.050129 16 C s 176 -5.848374 7 C s
257 5.609530 10 C s 200 -5.363295 8 C px
14 5.223476 1 O s 338 5.171130 13 C s
68 5.046485 3 C s 230 -4.716244 9 O s
Vector 228 Occ=0.000000D+00 E= 1.051993D+00
MO Center= 1.0D-01, -8.6D-01, -1.1D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
443 -8.635328 17 C px 415 8.192611 16 C s
313 8.063369 12 O py 199 7.892366 8 C s
258 7.811560 10 C px 255 -7.753196 10 C py
473 -7.377415 18 O s 254 7.332151 10 C px
392 -6.239138 15 C s 284 5.607243 11 C s
Vector 229 Occ=0.000000D+00 E= 1.055336D+00
MO Center= 3.5D-01, -6.6D-01, 2.1D-04, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.243307 7 C pz 337 -1.020612 13 C pz
40 -0.927642 2 C pz 202 -0.845393 8 C pz
67 0.837732 3 C pz 283 0.678311 11 C pz
287 0.597440 11 C pz 148 -0.566014 6 C pz
391 0.551244 15 C pz 121 0.511758 5 C pz
Vector 230 Occ=0.000000D+00 E= 1.067152D+00
MO Center= -4.3D-01, -1.1D-01, 2.0D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 8.079118 4 C s 41 -7.560415 2 C s
14 7.004412 1 O s 172 -6.279863 7 C s
205 5.976737 8 C py 286 5.499520 11 C py
38 5.399787 2 C px 69 -5.270441 3 C px
311 -5.149060 12 O s 338 5.142436 13 C s
Vector 231 Occ=0.000000D+00 E= 1.083434D+00
MO Center= -2.3D-01, 9.8D-01, -3.4D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.354781 7 C pz 40 -1.143152 2 C pz
256 0.946857 10 C pz 202 -0.814936 8 C pz
445 -0.809457 17 C pz 67 0.776182 3 C pz
506 -0.757984 20 H pz 418 0.533126 16 C pz
546 -0.525500 24 H pz 44 -0.504182 2 C pz
Vector 232 Occ=0.000000D+00 E= 1.086883D+00
MO Center= -9.3D-02, -9.7D-01, -1.4D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.421073 3 C s 205 13.213850 8 C py
122 -10.928441 5 C s 95 -10.557648 4 C s
285 -10.423939 11 C px 96 8.768007 4 C px
420 7.517889 16 C px 257 7.376426 10 C s
69 7.143790 3 C px 150 6.181558 6 C px
Vector 233 Occ=0.000000D+00 E= 1.092527D+00
MO Center= 1.7D-02, 3.4D-01, 2.4D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 8.737503 6 C py 37 7.876887 2 C s
311 7.897035 12 O s 118 -7.557069 5 C s
338 -6.926418 13 C s 176 6.780978 7 C s
419 6.724320 16 C s 286 -6.491885 11 C py
200 -6.257597 8 C px 43 5.940059 2 C py
Vector 234 Occ=0.000000D+00 E= 1.098336D+00
MO Center= -1.6D-01, 3.4D-01, 2.7D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 9.357957 4 C s 151 -6.379182 6 C py
38 5.610432 2 C px 415 5.313759 16 C s
146 4.971949 6 C px 392 4.873910 15 C s
64 -4.827856 3 C s 280 -4.529576 11 C s
443 -4.389681 17 C px 311 -4.230321 12 O s
Vector 235 Occ=0.000000D+00 E= 1.113190D+00
MO Center= 6.4D-01, -7.1D-01, 5.4D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 12.299207 3 C s 336 -11.661764 13 C py
281 11.526808 11 C px 176 -9.590258 7 C s
254 9.389497 10 C px 388 -9.101084 15 C s
286 8.714425 11 C py 91 -8.586709 4 C s
415 8.577240 16 C s 257 8.152008 10 C s
Vector 236 Occ=0.000000D+00 E= 1.120933D+00
MO Center= 9.8D-01, 2.0D+00, -5.0D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.049867 5 C pz 94 -1.688367 4 C pz
148 -1.282963 6 C pz 256 -1.022109 10 C pz
526 -0.999746 22 H pz 67 0.954751 3 C pz
445 0.744395 17 C pz 506 -0.551295 20 H pz
105 0.520238 4 C d -1 98 0.492561 4 C pz
Vector 237 Occ=0.000000D+00 E= 1.130855D+00
MO Center= -2.0D-01, -1.8D-01, 6.4D-04, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.780968 3 C s 122 -10.229866 5 C s
177 8.801243 7 C px 257 8.004720 10 C s
205 7.704813 8 C py 176 -7.528332 7 C s
258 -7.441780 10 C px 282 -6.584462 11 C py
392 6.340104 15 C s 311 5.966500 12 O s
Vector 238 Occ=0.000000D+00 E= 1.132227D+00
MO Center= 2.3D-01, 1.3D+00, -8.1D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -1.310727 4 C pz 67 1.303253 3 C pz
256 1.309455 10 C pz 152 -1.223662 6 C pz
283 -1.154755 11 C pz 179 1.123660 7 C pz
148 0.873690 6 C pz 175 -0.819593 7 C pz
287 0.590480 11 C pz 132 0.578149 5 C d -1
Vector 239 Occ=0.000000D+00 E= 1.139147D+00
MO Center= -3.4D-01, -7.5D-01, 1.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 10.639536 16 C s 258 9.979336 10 C px
338 -8.932350 13 C s 205 -8.048126 8 C py
68 -7.587978 3 C s 201 -6.929104 8 C py
177 -5.675981 7 C px 149 -5.507649 6 C s
335 -5.512336 13 C px 286 5.437376 11 C py
Vector 240 Occ=0.000000D+00 E= 1.146819D+00
MO Center= 4.3D-01, -6.7D-01, -1.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 11.173331 6 C py 257 10.950985 10 C s
205 10.404158 8 C py 415 -10.385725 16 C s
446 9.690132 17 C s 37 8.825398 2 C s
122 -8.744459 5 C s 442 8.714138 17 C s
68 8.616036 3 C s 258 -8.540358 10 C px
Vector 241 Occ=0.000000D+00 E= 1.160344D+00
MO Center= 5.9D-01, -1.9D-01, 4.4D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 2.066400 11 C pz 260 -1.874478 10 C pz
418 -1.459733 16 C pz 391 1.403886 15 C pz
341 -1.023210 13 C pz 148 0.967284 6 C pz
94 0.938475 4 C pz 314 -0.909510 12 O pz
445 0.906915 17 C pz 67 -0.860568 3 C pz
Vector 242 Occ=0.000000D+00 E= 1.177020D+00
MO Center= 4.2D-01, 1.2D+00, 7.1D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 14.024633 5 C s 91 -12.904380 4 C s
64 12.163126 3 C s 281 -9.877883 11 C px
37 -9.196791 2 C s 253 -8.646451 10 C s
334 8.602346 13 C s 172 -7.798502 7 C s
176 7.405987 7 C s 286 -7.420605 11 C py
Vector 243 Occ=0.000000D+00 E= 1.191750D+00
MO Center= 1.8D-01, -3.5D-01, -2.0D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.872901 2 C pz 121 0.650846 5 C pz
256 0.631417 10 C pz 445 -0.629089 17 C pz
546 -0.617929 24 H pz 67 -0.602003 3 C pz
536 -0.602255 23 H pz 80 -0.511707 3 C d 1
449 -0.510689 17 C pz 506 0.507767 20 H pz
Vector 244 Occ=0.000000D+00 E= 1.197623D+00
MO Center= 2.5D-01, -1.2D+00, 1.8D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 12.961653 8 C py 68 9.980928 3 C s
257 9.761174 10 C s 176 -9.567616 7 C s
419 -9.387258 16 C s 281 -8.924233 11 C px
334 8.355315 13 C s 415 7.873271 16 C s
122 -7.644721 5 C s 253 -7.666101 10 C s
Vector 245 Occ=0.000000D+00 E= 1.206719D+00
MO Center= -2.6D-03, 2.5D-01, -6.0D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.167390 7 C pz 206 -1.545445 8 C pz
44 -1.395558 2 C pz 148 -1.231208 6 C pz
260 1.228373 10 C pz 175 1.083492 7 C pz
152 -0.903281 6 C pz 314 0.873964 12 O pz
13 -0.819532 1 O pz 287 -0.812331 11 C pz
Vector 246 Occ=0.000000D+00 E= 1.221638D+00
MO Center= -1.5D-01, 1.7D+00, 1.6D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 13.316092 7 C s 253 13.248809 10 C s
442 -9.072513 17 C s 257 7.715004 10 C s
176 -7.232140 7 C s 64 -7.000167 3 C s
286 6.996750 11 C py 199 -6.756967 8 C s
39 6.656597 2 C py 68 6.449144 3 C s
Vector 247 Occ=0.000000D+00 E= 1.227883D+00
MO Center= -7.7D-01, 1.4D+00, -5.8D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 28.402079 2 C s 172 -14.658944 7 C s
174 -11.976072 7 C py 255 10.606017 10 C py
442 9.472053 17 C s 64 -9.075366 3 C s
173 9.044601 7 C px 39 -7.854133 2 C py
176 -7.094535 7 C s 444 6.936001 17 C py
Vector 248 Occ=0.000000D+00 E= 1.232790D+00
MO Center= -3.0D-02, -5.3D-02, 2.2D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 2.019402 10 C pz 287 -1.556454 11 C pz
44 1.127687 2 C pz 283 -1.125283 11 C pz
256 1.076978 10 C pz 445 -1.059364 17 C pz
314 0.983272 12 O pz 418 0.946415 16 C pz
449 -0.942950 17 C pz 13 0.915921 1 O pz
Vector 249 Occ=0.000000D+00 E= 1.240950D+00
MO Center= -5.3D-01, 1.2D-01, 1.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 26.098594 6 C s 280 16.214043 11 C s
173 -15.881738 7 C px 118 -15.681786 5 C s
253 -14.932360 10 C s 64 -13.704196 3 C s
172 -13.562844 7 C s 91 11.315882 4 C s
415 -11.250513 16 C s 442 10.831820 17 C s
Vector 250 Occ=0.000000D+00 E= 1.241663D+00
MO Center= -1.6D+00, 1.5D+00, -1.4D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.637163 2 C pz 179 -2.364212 7 C pz
13 1.822224 1 O pz 17 -1.370149 1 O pz
175 1.166136 7 C pz 71 -1.144540 3 C pz
40 -0.973277 2 C pz 152 0.910594 6 C pz
148 -0.692783 6 C pz 9 -0.654843 1 O pz
Vector 251 Occ=0.000000D+00 E= 1.257077D+00
MO Center= -6.1D-01, -1.2D+00, -1.9D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 21.919639 7 C s 442 20.952212 17 C s
145 -18.993114 6 C s 91 -13.807982 4 C s
64 12.537624 3 C s 118 11.817331 5 C s
415 -11.453991 16 C s 205 -11.216939 8 C py
176 11.044200 7 C s 257 -10.680292 10 C s
Vector 252 Occ=0.000000D+00 E= 1.269027D+00
MO Center= -9.0D-01, 5.6D-01, -1.7D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 10.136374 8 C py 199 10.002566 8 C s
64 9.310110 3 C s 91 -9.055485 4 C s
257 8.856304 10 C s 176 -8.782637 7 C s
388 8.491377 15 C s 68 7.219705 3 C s
177 6.939988 7 C px 335 6.090826 13 C px
Vector 253 Occ=0.000000D+00 E= 1.269825D+00
MO Center= -2.1D+00, -2.4D+00, 2.8D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.126998 17 C pz 260 -2.783506 10 C pz
472 2.113015 18 O pz 476 -1.648100 18 O pz
422 -1.314297 16 C pz 179 0.965549 7 C pz
44 -0.952202 2 C pz 287 0.834347 11 C pz
468 -0.738529 18 O pz 256 0.632695 10 C pz
Vector 254 Occ=0.000000D+00 E= 1.277889D+00
MO Center= 1.8D-01, 2.4D-02, -3.0D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 23.357968 11 C s 91 -19.265977 4 C s
145 -18.855441 6 C s 118 18.727618 5 C s
334 -17.107281 13 C s 388 17.077466 15 C s
415 -16.374053 16 C s 254 -15.741597 10 C px
64 13.269134 3 C s 119 -10.504907 5 C px
Vector 255 Occ=0.000000D+00 E= 1.288171D+00
MO Center= -9.4D-01, 6.2D-02, 9.8D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 21.825558 10 C s 201 13.960290 8 C py
172 -13.640069 7 C s 37 9.140577 2 C s
173 9.137809 7 C px 91 9.000151 4 C s
64 -8.687266 3 C s 254 -8.593379 10 C px
442 -8.137248 17 C s 257 -7.086448 10 C s
Vector 256 Occ=0.000000D+00 E= 1.289408D+00
MO Center= -3.8D-01, -2.4D-02, -7.4D-04, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.541540 8 C pz 229 1.543019 9 O pz
233 -1.384657 9 O pz 310 -1.345669 12 O pz
314 1.098960 12 O pz 152 -0.836763 6 C pz
287 -0.620120 11 C pz 215 -0.544776 8 C d 1
225 -0.485351 9 O pz 306 0.449786 12 O pz
Vector 257 Occ=0.000000D+00 E= 1.303156D+00
MO Center= -4.1D-02, 4.8D-01, -9.5D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 22.834208 10 C s 388 -13.771827 15 C s
91 -13.409817 4 C s 64 13.014046 3 C s
280 -11.730096 11 C s 442 -11.187003 17 C s
415 9.709801 16 C s 199 -9.584354 8 C s
334 9.167572 13 C s 172 8.315186 7 C s
Vector 258 Occ=0.000000D+00 E= 1.313009D+00
MO Center= 5.2D-01, -1.5D+00, -4.7D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -1.683241 11 C pz 341 1.652387 13 C pz
260 1.594904 10 C pz 206 -1.126055 8 C pz
449 -1.105424 17 C pz 364 1.087717 14 O pz
179 1.031310 7 C pz 445 1.022683 17 C pz
368 -0.956364 14 O pz 350 0.888910 13 C d 1
Vector 259 Occ=0.000000D+00 E= 1.316005D+00
MO Center= -3.2D-01, 1.2D+00, 1.0D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 -13.674649 11 C s 172 13.092993 7 C s
39 9.840329 2 C py 254 9.529045 10 C px
91 -8.879352 4 C s 334 7.878999 13 C s
201 -7.124999 8 C py 253 6.981214 10 C s
118 6.769337 5 C s 442 -6.742296 17 C s
Vector 260 Occ=0.000000D+00 E= 1.328500D+00
MO Center= 3.7D-01, -3.2D-01, 3.8D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 2.115849 8 C pz 179 -1.595499 7 C pz
341 1.511826 13 C pz 229 1.366155 9 O pz
310 1.299371 12 O pz 152 1.265486 6 C pz
233 -1.208040 9 O pz 364 1.096771 14 O pz
368 -1.033949 14 O pz 148 -0.958102 6 C pz
Vector 261 Occ=0.000000D+00 E= 1.338106D+00
MO Center= 6.0D-01, -1.3D+00, -4.6D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 -17.966495 16 C s 172 -16.979290 7 C s
145 16.781332 6 C s 118 -14.972856 5 C s
91 13.400119 4 C s 64 -11.390354 3 C s
37 10.648049 2 C s 280 10.214314 11 C s
442 7.791723 17 C s 443 7.467550 17 C px
Vector 262 Occ=0.000000D+00 E= 1.349353D+00
MO Center= 1.0D+00, -8.8D-01, 4.1D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 13.584777 2 C s 64 -13.180540 3 C s
145 9.300829 6 C s 174 -9.056966 7 C py
253 -8.932047 10 C s 335 8.210506 13 C px
38 7.717093 2 C px 388 7.260350 15 C s
280 6.946849 11 C s 172 -6.385556 7 C s
Vector 263 Occ=0.000000D+00 E= 1.355810D+00
MO Center= 4.0D-01, 2.1D+00, -4.8D-04, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.127022 7 C pz 132 -0.956606 5 C d -1
152 -0.901511 6 C pz 51 -0.865907 2 C d -1
78 -0.756446 3 C d -1 134 -0.712902 5 C d 1
107 -0.681317 4 C d 1 67 0.636414 3 C pz
53 0.565278 2 C d 1 526 -0.504598 22 H pz
Vector 264 Occ=0.000000D+00 E= 1.367495D+00
MO Center= 2.2D-01, -9.3D-01, 1.6D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -20.706639 15 C s 415 19.385541 16 C s
334 19.091847 13 C s 255 -15.944335 10 C py
442 -14.099647 17 C s 199 13.793379 8 C s
282 10.555119 11 C py 389 8.645515 15 C px
443 -8.606293 17 C px 416 8.430347 16 C px
Vector 265 Occ=0.000000D+00 E= 1.367805D+00
MO Center= 2.2D-01, -6.1D-01, -2.3D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 1.047823 10 C pz 456 -0.819636 17 C d -1
202 -0.715080 8 C pz 348 -0.711621 13 C d -1
388 -0.714999 15 C s 415 0.678325 16 C s
334 0.664032 13 C s 260 -0.654668 10 C pz
152 -0.632902 6 C pz 341 0.582215 13 C pz
Vector 266 Occ=0.000000D+00 E= 1.374026D+00
MO Center= 1.9D+00, -1.2D+00, 1.4D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 3.087749 11 C pz 341 -3.073177 13 C pz
260 -2.014834 10 C pz 364 -1.595698 14 O pz
368 1.428436 14 O pz 395 1.416262 15 C pz
310 1.071747 12 O pz 314 -0.958860 12 O pz
449 0.885358 17 C pz 337 0.857017 13 C pz
Vector 267 Occ=0.000000D+00 E= 1.377424D+00
MO Center= 4.7D-02, 4.5D-01, -2.2D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 22.781913 10 C s 442 -18.221885 17 C s
255 -14.991797 10 C py 37 14.724445 2 C s
174 -13.467236 7 C py 444 -9.604699 17 C py
282 9.381564 11 C py 64 -9.208700 3 C s
388 -9.024216 15 C s 147 8.772695 6 C py
Vector 268 Occ=0.000000D+00 E= 1.383055D+00
MO Center= 4.7D-01, 8.9D-01, 7.2D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 19.386754 7 C py 118 19.066866 5 C s
199 18.545807 8 C s 37 -17.070740 2 C s
147 -13.328173 6 C py 145 -12.970918 6 C s
253 -12.648821 10 C s 64 10.434035 3 C s
91 -9.697252 4 C s 38 -8.841385 2 C px
Vector 269 Occ=0.000000D+00 E= 1.390551D+00
MO Center= 5.7D-01, 4.1D-01, -7.1D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 12.232536 7 C s 442 11.541590 17 C s
146 8.374899 6 C px 91 7.844940 4 C s
280 -7.311188 11 C s 255 6.766979 10 C py
64 -5.527636 3 C s 118 -5.424997 5 C s
173 5.168590 7 C px 392 5.151050 15 C s
Vector 270 Occ=0.000000D+00 E= 1.404727D+00
MO Center= -4.7D-02, 8.5D-01, -6.2D-03, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.755123 7 C pz 260 -1.449240 10 C pz
287 1.448746 11 C pz 152 -1.282057 6 C pz
175 -1.250830 7 C pz 449 1.003693 17 C pz
44 -0.989589 2 C pz 80 0.903186 3 C d 1
51 -0.817770 2 C d -1 161 0.712325 6 C d 1
Vector 271 Occ=0.000000D+00 E= 1.406784D+00
MO Center= -1.0D-01, 1.3D+00, 4.3D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 14.317662 8 C s 255 -14.166426 10 C py
172 -12.339860 7 C s 442 -10.717869 17 C s
64 10.539353 3 C s 145 -10.001450 6 C s
39 -8.510853 2 C py 120 -8.280834 5 C py
200 6.877835 8 C px 37 6.070976 2 C s
Vector 272 Occ=0.000000D+00 E= 1.410292D+00
MO Center= -8.5D-02, 5.8D-01, 4.4D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 8.918012 8 C s 253 -6.502829 10 C s
172 -5.648253 7 C s 200 5.364716 8 C px
120 5.329515 5 C py 65 -4.701767 3 C px
415 4.602363 16 C s 39 -4.426489 2 C py
68 4.440345 3 C s 255 -4.279481 10 C py
Vector 273 Occ=0.000000D+00 E= 1.410716D+00
MO Center= 4.1D-01, -3.3D-01, 3.2D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 1.056874 15 C d 1 431 0.875524 16 C d 1
186 -0.834028 7 C d -1 107 -0.828585 4 C d 1
337 0.698533 13 C pz 267 -0.672137 10 C d -1
40 0.637426 2 C pz 80 -0.549683 3 C d 1
445 -0.531170 17 C pz 152 0.444255 6 C pz
Vector 274 Occ=0.000000D+00 E= 1.418641D+00
MO Center= 2.0D-01, -2.0D+00, -8.8D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 10.294746 5 C s 257 -9.704282 10 C s
389 9.341932 15 C px 37 -9.039473 2 C s
176 8.948219 7 C s 145 -8.631906 6 C s
205 -8.580719 8 C py 416 8.503464 16 C px
68 -7.573812 3 C s 174 7.099845 7 C py
Vector 275 Occ=0.000000D+00 E= 1.426437D+00
MO Center= 4.3D-01, 1.2D-01, -6.7D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 12.559141 4 C s 149 -7.809963 6 C s
442 -7.814789 17 C s 392 6.183504 15 C s
280 5.220560 11 C s 415 5.225915 16 C s
284 -4.945469 11 C s 334 -4.770341 13 C s
43 -4.421828 2 C py 201 4.286711 8 C py
Vector 276 Occ=0.000000D+00 E= 1.427324D+00
MO Center= -2.8D-01, 2.0D+00, 3.6D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 14.691956 8 C s 95 11.431139 4 C s
118 -10.640836 5 C s 174 9.979394 7 C py
39 8.992943 2 C py 68 -8.883605 3 C s
200 7.455383 8 C px 96 -7.005014 4 C px
65 6.286932 3 C px 122 6.305108 5 C s
Vector 277 Occ=0.000000D+00 E= 1.443787D+00
MO Center= 8.7D-01, 3.7D-01, -6.4D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -9.405732 5 C s 118 9.244287 5 C s
149 -8.903769 6 C s 392 8.721097 15 C s
91 -8.428541 4 C s 68 7.966905 3 C s
340 6.827294 13 C py 95 6.340553 4 C s
97 -6.275654 4 C py 284 -6.016265 11 C s
Vector 278 Occ=0.000000D+00 E= 1.459105D+00
MO Center= 3.5D-01, 9.3D-01, -4.5D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.999645 3 C d -1 256 0.985725 10 C pz
105 -0.863432 4 C d -1 310 -0.723171 12 O pz
296 -0.688828 11 C d 1 456 -0.639199 17 C d -1
132 -0.595366 5 C d -1 159 -0.598134 6 C d -1
431 -0.594762 16 C d 1 260 -0.541542 10 C pz
Vector 279 Occ=0.000000D+00 E= 1.460866D+00
MO Center= 5.1D-01, -1.6D+00, 7.4D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 17.073147 13 C s 280 -11.786068 11 C s
37 -10.319235 2 C s 173 -9.856472 7 C px
335 -8.347174 13 C px 390 -8.276233 15 C py
254 7.951219 10 C px 415 7.884699 16 C s
442 -7.922323 17 C s 444 7.736692 17 C py
Vector 280 Occ=0.000000D+00 E= 1.465551D+00
MO Center= 3.5D-02, -8.8D-01, 2.7D-04, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 1.206457 11 C pz 260 -1.024529 10 C pz
283 -0.926483 11 C pz 269 -0.771929 10 C d 1
152 -0.717608 6 C pz 429 -0.716091 16 C d -1
188 0.710075 7 C d 1 213 -0.688394 8 C d -1
431 -0.672254 16 C d 1 341 -0.631702 13 C pz
Vector 281 Occ=0.000000D+00 E= 1.471244D+00
MO Center= -3.9D-02, 8.5D-01, -8.1D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 10.035206 4 C s 419 -9.489643 16 C s
338 8.539829 13 C s 37 -8.310077 2 C s
420 -7.282175 16 C px 174 7.012688 7 C py
393 -7.017929 15 C px 43 -6.585806 2 C py
145 6.405823 6 C s 199 6.175118 8 C s
Vector 282 Occ=0.000000D+00 E= 1.481853D+00
MO Center= 1.4D-01, 1.9D-01, 1.1D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 17.552104 8 C s 172 -11.570961 7 C s
334 9.238776 13 C s 255 -8.622317 10 C py
442 -8.207271 17 C s 286 7.982534 11 C py
37 7.712411 2 C s 257 7.599655 10 C s
280 -7.607228 11 C s 446 6.976297 17 C s
Vector 283 Occ=0.000000D+00 E= 1.490607D+00
MO Center= 2.4D-01, 5.6D-01, 1.3D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 -14.770694 8 C s 151 13.449517 6 C py
257 10.521461 10 C s 176 -9.140906 7 C s
174 -8.703374 7 C py 286 8.391581 11 C py
446 8.150331 17 C s 145 7.804421 6 C s
41 -7.324010 2 C s 205 7.296773 8 C py
Vector 284 Occ=0.000000D+00 E= 1.503702D+00
MO Center= -2.2D-01, -2.3D-01, -2.7D-04, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -1.138019 10 C d -1 202 1.090331 8 C pz
215 -0.986319 8 C d 1 186 0.979768 7 C d -1
404 0.603656 15 C d 1 206 -0.578217 8 C pz
107 0.551531 4 C d 1 431 0.524002 16 C d 1
134 -0.492939 5 C d 1 152 -0.490975 6 C pz
Vector 285 Occ=0.000000D+00 E= 1.508748D+00
MO Center= 1.8D-01, 2.0D+00, 9.4D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 12.168455 2 C s 118 -11.808237 5 C s
91 9.918182 4 C s 66 8.529485 3 C py
172 8.453408 7 C s 93 -7.910527 4 C py
64 -7.621549 3 C s 146 7.117848 6 C px
173 6.164139 7 C px 145 -6.130024 6 C s
Vector 286 Occ=0.000000D+00 E= 1.510785D+00
MO Center= 1.5D-01, 9.8D-03, 1.4D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
444 14.382176 17 C py 254 14.234466 10 C px
95 -12.142339 4 C s 255 10.300950 10 C py
281 9.965404 11 C px 442 9.412334 17 C s
416 -9.087153 16 C px 280 -8.103171 11 C s
420 7.759443 16 C px 174 -7.655894 7 C py
Vector 287 Occ=0.000000D+00 E= 1.533773D+00
MO Center= 7.9D-01, -1.4D+00, -4.9D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 10.596416 11 C s 254 -7.023144 10 C px
336 -6.995317 13 C py 95 -6.118320 4 C s
388 -5.745247 15 C s 338 -5.379695 13 C s
37 5.058683 2 C s 43 5.002902 2 C py
91 4.956442 4 C s 419 4.727339 16 C s
Vector 288 Occ=0.000000D+00 E= 1.543457D+00
MO Center= 3.8D-01, -1.3D+00, 1.0D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 10.227633 7 C s 338 -10.004536 13 C s
419 9.801709 16 C s 442 9.824578 17 C s
146 8.782683 6 C px 39 -7.403701 2 C py
286 -7.416627 11 C py 120 7.356033 5 C py
255 7.192374 10 C py 257 -7.226491 10 C s
Vector 289 Occ=0.000000D+00 E= 1.553086D+00
MO Center= 1.0D-03, -1.2D+00, 3.0D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 16.044156 17 C s 334 -13.906120 13 C s
254 11.807118 10 C px 281 11.782993 11 C px
173 -9.365036 7 C px 415 -8.567741 16 C s
417 -8.302720 16 C py 146 -7.763739 6 C px
39 6.613892 2 C py 253 6.413655 10 C s
Vector 290 Occ=0.000000D+00 E= 1.565690D+00
MO Center= -1.1D+00, 1.4D+00, -7.4D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 9.081745 7 C px 254 -8.781034 10 C px
201 8.148265 8 C py 146 7.919712 6 C px
69 6.957520 3 C px 37 6.859435 2 C s
64 -5.827575 3 C s 281 -5.843392 11 C px
340 5.848481 13 C py 199 -5.795929 8 C s
Vector 291 Occ=0.000000D+00 E= 1.572409D+00
MO Center= -6.6D-01, -4.9D-01, -1.5D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.265129 8 C s 95 6.851316 4 C s
174 5.943963 7 C py 340 -5.231724 13 C py
388 5.228330 15 C s 253 -4.668225 10 C s
420 -4.575260 16 C px 68 -4.540994 3 C s
145 -4.476738 6 C s 37 -4.349373 2 C s
Vector 292 Occ=0.000000D+00 E= 1.597834D+00
MO Center= 4.3D-01, 1.8D+00, 2.3D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.443567 6 C pz 125 -1.280092 5 C pz
134 1.207337 5 C d 1 71 -1.200232 3 C pz
98 1.203539 4 C pz 44 1.166021 2 C pz
148 -1.152974 6 C pz 105 1.135440 4 C d -1
179 -1.091595 7 C pz 67 1.006717 3 C pz
Vector 293 Occ=0.000000D+00 E= 1.598167D+00
MO Center= 8.0D-01, 2.8D+00, -2.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 17.915004 4 C s 149 -11.682798 6 C s
43 -9.511632 2 C py 69 -9.356371 3 C px
286 8.303029 11 C py 41 -7.719275 2 C s
96 -7.268965 4 C px 392 6.675196 15 C s
203 -6.122715 8 C s 199 5.623386 8 C s
Vector 294 Occ=0.000000D+00 E= 1.599856D+00
MO Center= -1.3D+00, -1.9D+00, 7.7D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 -11.125721 17 C s 173 10.562913 7 C px
280 10.564280 11 C s 254 -9.695525 10 C px
420 -8.689401 16 C px 37 7.641258 2 C s
255 -7.609950 10 C py 151 -7.485295 6 C py
172 -7.511929 7 C s 95 7.166708 4 C s
Vector 295 Occ=0.000000D+00 E= 1.615514D+00
MO Center= 4.7D-01, -2.3D+00, 2.4D-04, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 -1.307862 16 C d -1 337 -1.280256 13 C pz
402 1.281817 15 C d -1 422 1.265246 16 C pz
445 1.265197 17 C pz 283 1.230833 11 C pz
449 -1.205486 17 C pz 341 1.195853 13 C pz
395 -1.195845 15 C pz 418 -1.140639 16 C pz
Vector 296 Occ=0.000000D+00 E= 1.619351D+00
MO Center= 3.2D-01, -5.0D-01, -6.8D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -17.754345 11 C px 146 17.399465 6 C px
173 17.457264 7 C px 255 -15.771145 10 C py
254 -15.650593 10 C px 39 -15.090555 2 C py
174 -15.094678 7 C py 444 -15.008866 17 C py
37 13.429303 2 C s 147 12.796075 6 C py
Vector 297 Occ=0.000000D+00 E= 1.626783D+00
MO Center= -1.2D+00, 2.3D-01, 1.8D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 10.434714 8 C s 254 9.926336 10 C px
444 9.373153 17 C py 253 -9.249225 10 C s
172 -8.619243 7 C s 281 7.111141 11 C px
95 -6.888445 4 C s 336 -6.804718 13 C py
416 -6.700500 16 C px 145 5.390325 6 C s
Vector 298 Occ=0.000000D+00 E= 1.657793D+00
MO Center= 5.2D-01, -1.7D-01, 9.1D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 1.122757 11 C d 1 269 1.095549 10 C d 1
105 -0.949851 4 C d -1 134 -0.900848 5 C d 1
161 0.852150 6 C d 1 431 -0.848936 16 C d 1
456 -0.838139 17 C d -1 175 -0.764213 7 C pz
44 -0.748154 2 C pz 98 -0.749710 4 C pz
Vector 299 Occ=0.000000D+00 E= 1.692641D+00
MO Center= -8.0D-01, -7.9D-01, 8.2D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 9.373329 11 C s 145 -7.804474 6 C s
259 -6.462174 10 C py 442 -6.181646 17 C s
173 6.147894 7 C px 254 -6.135464 10 C px
178 -5.942197 7 C py 549 4.914327 25 H s
419 4.795959 16 C s 338 -4.760954 13 C s
Vector 300 Occ=0.000000D+00 E= 1.698196D+00
MO Center= 2.6D-02, 9.8D-01, -9.8D-04, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -1.282911 6 C d 1 132 1.220209 5 C d -1
188 -1.207692 7 C d 1 107 0.967660 4 C d 1
51 -0.956262 2 C d -1 80 0.897145 3 C d 1
294 0.652216 11 C d -1 159 0.617436 6 C d -1
287 -0.617624 11 C pz 186 -0.612999 7 C d -1
Vector 301 Occ=0.000000D+00 E= 1.700260D+00
MO Center= 4.9D-02, 5.0D-01, 5.5D-04, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 8.400815 8 C s 37 -6.125326 2 C s
282 5.826186 11 C py 336 5.718289 13 C py
174 5.135868 7 C py 280 -4.950949 11 C s
255 -4.789609 10 C py 286 4.096839 11 C py
257 3.771787 10 C s 39 3.606359 2 C py
Vector 302 Occ=0.000000D+00 E= 1.716504D+00
MO Center= 1.0D-01, -3.6D-01, -1.7D-04, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
444 10.017644 17 C py 255 8.701311 10 C py
254 7.249992 10 C px 281 7.136808 11 C px
416 -6.229212 16 C px 442 6.183371 17 C s
39 5.644045 2 C py 173 -5.519192 7 C px
37 -5.412517 2 C s 253 -5.176417 10 C s
Vector 303 Occ=0.000000D+00 E= 1.743101D+00
MO Center= 4.7D-01, -1.7D+00, 7.6D-05, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 4.644669 10 C s 280 -4.411143 11 C s
147 -3.975161 6 C py 334 -3.532957 13 C s
120 -3.448374 5 C py 421 -3.138407 16 C py
393 -2.934998 15 C px 529 2.744868 23 H s
151 -2.689991 6 C py 390 2.668014 15 C py
Vector 304 Occ=0.000000D+00 E= 1.750981D+00
MO Center= 2.7D-01, 1.0D+00, 2.7D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 7.427337 6 C s 95 7.141664 4 C s
172 -4.835225 7 C s 281 -4.212000 11 C px
201 3.901526 8 C py 174 3.799692 7 C py
280 -3.807945 11 C s 10 3.569922 1 O s
43 -3.370998 2 C py 388 3.379905 15 C s
Vector 305 Occ=0.000000D+00 E= 1.767289D+00
MO Center= 6.0D-01, 6.3D-01, -1.9D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 7.889248 11 C s 145 -5.814975 6 C s
257 5.273120 10 C s 177 4.779942 7 C px
172 -4.578843 7 C s 176 -4.576962 7 C s
68 4.462028 3 C s 258 -4.201971 10 C px
39 -4.077488 2 C py 205 3.948939 8 C py
Vector 306 Occ=0.000000D+00 E= 1.783296D+00
MO Center= 8.1D-01, 4.2D-01, -4.1D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 7.268040 10 C s 176 -6.180126 7 C s
257 5.348547 10 C s 338 4.896985 13 C s
174 -4.695299 7 C py 286 4.584888 11 C py
419 -4.543825 16 C s 123 4.341553 5 C px
388 -4.307339 15 C s 205 4.262405 8 C py
Vector 307 Occ=0.000000D+00 E= 1.802629D+00
MO Center= 1.5D-01, -3.2D-02, 1.3D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 6.685146 11 C py 199 6.529774 8 C s
419 6.022314 16 C s 151 5.920042 6 C py
280 -5.869714 11 C s 201 5.508123 8 C py
173 5.435121 7 C px 172 -5.131515 7 C s
338 -4.909891 13 C s 149 -4.475396 6 C s
Vector 308 Occ=0.000000D+00 E= 1.829040D+00
MO Center= -1.5D-01, -4.7D-01, 3.5D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 15.868246 8 C s 118 12.253671 5 C s
145 -9.174122 6 C s 254 8.748630 10 C px
91 -8.588131 4 C s 253 -7.765638 10 C s
280 -5.724236 11 C s 442 5.588511 17 C s
334 5.420534 13 C s 469 -5.196366 18 O s
Vector 309 Occ=0.000000D+00 E= 1.836409D+00
MO Center= -3.9D-01, 2.3D+00, -4.2D-05, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 21.269710 4 C s 91 -15.094026 4 C s
64 13.203881 3 C s 37 -12.475633 2 C s
43 -11.269432 2 C py 118 10.914629 5 C s
205 -9.712011 8 C py 392 9.485759 15 C s
173 -9.414438 7 C px 149 -8.902667 6 C s
Vector 310 Occ=0.000000D+00 E= 1.859121D+00
MO Center= 1.6D+00, -2.1D+00, -1.4D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 16.148626 13 C s 415 13.793651 16 C s
280 -13.204371 11 C s 388 -13.233265 15 C s
442 -13.012491 17 C s 255 -7.251904 10 C py
282 6.533789 11 C py 253 5.998827 10 C s
335 -6.005140 13 C px 118 -5.824709 5 C s
Vector 311 Occ=0.000000D+00 E= 1.873750D+00
MO Center= 1.1D+00, -1.5D+00, -2.6D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -10.531995 15 C s 415 9.800403 16 C s
91 9.742752 4 C s 118 -8.832320 5 C s
145 8.243071 6 C s 64 -7.611143 3 C s
334 6.881664 13 C s 286 6.659665 11 C py
176 -6.429820 7 C s 178 6.446059 7 C py
Vector 312 Occ=0.000000D+00 E= 1.882139D+00
MO Center= -8.0D-02, 9.3D-01, -1.4D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 25.820922 4 C s 91 -21.439411 4 C s
118 19.899207 5 C s 64 17.514243 3 C s
145 -11.601227 6 C s 149 -10.188467 6 C s
392 9.460540 15 C s 448 8.318547 17 C py
41 -8.012085 2 C s 203 -7.679674 8 C s
Vector 313 Occ=0.000000D+00 E= 1.889066D+00
MO Center= -1.6D+00, 4.5D-02, 1.3D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.524137 7 C pz 260 -1.239390 10 C pz
44 -1.017753 2 C pz 213 1.003544 8 C d -1
240 -0.888755 9 O d -1 449 0.860298 17 C pz
152 -0.687219 6 C pz 269 0.491524 10 C d 1
287 0.492818 11 C pz 175 -0.485388 7 C pz
Vector 314 Occ=0.000000D+00 E= 1.896961D+00
MO Center= -2.6D-01, 2.0D-01, 9.0D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 11.978184 8 C s 253 -9.887513 10 C s
255 -6.845452 10 C py 172 -6.100670 7 C s
64 5.302290 3 C s 282 4.980478 11 C py
281 -4.110870 11 C px 389 4.124318 15 C px
336 4.094455 13 C py 335 -3.980360 13 C px
Vector 315 Occ=0.000000D+00 E= 1.917780D+00
MO Center= 5.2D-01, -1.6D-01, -8.4D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 9.055605 4 C s 91 -7.359978 4 C s
145 -7.144755 6 C s 442 -6.520681 17 C s
118 6.322173 5 C s 254 -6.113043 10 C px
173 5.881810 7 C px 281 -5.872724 11 C px
151 -5.497768 6 C py 201 5.167790 8 C py
Vector 316 Occ=0.000000D+00 E= 1.937957D+00
MO Center= -6.7D-01, -1.3D-01, 7.0D-05, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 14.305532 17 C s 37 12.854461 2 C s
334 -11.610548 13 C s 388 9.808197 15 C s
255 9.416462 10 C py 253 -9.322090 10 C s
415 -9.159841 16 C s 280 9.000917 11 C s
172 -8.491512 7 C s 64 -8.069442 3 C s
Vector 317 Occ=0.000000D+00 E= 1.943086D+00
MO Center= 6.0D-01, -2.0D+00, 6.7D-05, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.903082 13 C d -1 375 -0.726810 14 O d -1
483 -0.704166 18 O d -1 260 0.584238 10 C pz
556 -0.503227 25 H pz 296 0.493695 11 C d 1
283 -0.473348 11 C pz 449 -0.459630 17 C pz
404 -0.412591 15 C d 1 152 -0.392414 6 C pz
Vector 318 Occ=0.000000D+00 E= 1.947966D+00
MO Center= -2.5D-01, -7.3D-01, 1.4D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.695362 8 C s 64 7.339725 3 C s
145 6.954729 6 C s 37 -6.800476 2 C s
415 -6.222400 16 C s 254 5.720745 10 C px
118 -5.252111 5 C s 442 5.192462 17 C s
253 -4.743301 10 C s 307 -4.075594 12 O s
Vector 319 Occ=0.000000D+00 E= 1.965194D+00
MO Center= -1.2D+00, 1.3D+00, -4.1D-04, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.881991 1 O d -1 51 -0.750996 2 C d -1
310 -0.649333 12 O pz 496 -0.597740 19 H pz
323 -0.515162 12 O d 1 260 0.509437 10 C pz
287 -0.492785 11 C pz 80 0.450130 3 C d 1
78 -0.435355 3 C d -1 294 0.431450 11 C d -1
Vector 320 Occ=0.000000D+00 E= 2.000633D+00
MO Center= 1.3D-01, 3.8D-01, 5.3D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 12.371841 3 C s 37 -10.742565 2 C s
415 9.379695 16 C s 199 8.628693 8 C s
442 -8.177288 17 C s 174 7.350139 7 C py
145 6.069212 6 C s 38 -5.874868 2 C px
443 -5.116859 17 C px 118 -5.066378 5 C s
Vector 321 Occ=0.000000D+00 E= 2.031033D+00
MO Center= 8.0D-01, 2.2D+00, -3.3D-05, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 16.732077 7 C s 145 -14.394823 6 C s
37 -13.198508 2 C s 64 11.218612 3 C s
415 -6.639708 16 C s 388 6.539161 15 C s
38 -6.140572 2 C px 253 5.840560 10 C s
92 5.774080 4 C px 199 -5.487287 8 C s
Vector 322 Occ=0.000000D+00 E= 2.031342D+00
MO Center= 2.2D-02, -4.6D-01, 1.1D-04, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 18.450500 16 C s 388 -16.016909 15 C s
442 -7.780141 17 C s 145 -7.589244 6 C s
280 -7.430617 11 C s 334 6.236949 13 C s
335 -5.890069 13 C px 172 5.823814 7 C s
64 5.607560 3 C s 200 -4.952148 8 C px
Vector 323 Occ=0.000000D+00 E= 2.052113D+00
MO Center= 2.2D-01, -1.0D+00, -8.4D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 -16.301051 17 C s 253 15.424920 10 C s
415 7.674574 16 C s 443 -6.570149 17 C px
255 -6.136540 10 C py 259 -5.549301 10 C py
280 -5.373429 11 C s 64 -5.134986 3 C s
37 5.058911 2 C s 145 -5.049928 6 C s
Vector 324 Occ=0.000000D+00 E= 2.056551D+00
MO Center= -2.0D-01, 1.6D-01, 1.4D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -0.960954 6 C d -1 51 0.911191 2 C d -1
456 0.708015 17 C d -1 186 0.652334 7 C d -1
310 -0.637586 12 O pz 348 -0.629620 13 C d -1
80 -0.611714 3 C d 1 431 0.585876 16 C d 1
24 -0.575314 1 O d -1 132 -0.569484 5 C d -1
Vector 325 Occ=0.000000D+00 E= 2.065963D+00
MO Center= -2.6D-01, 3.0D-01, 5.3D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 15.525081 6 C s 415 13.898867 16 C s
37 12.724729 2 C s 172 -11.984396 7 C s
173 -10.675806 7 C px 388 -10.120345 15 C s
118 -9.793045 5 C s 442 -9.239284 17 C s
64 -8.467517 3 C s 253 8.387396 10 C s
Vector 326 Occ=0.000000D+00 E= 2.070766D+00
MO Center= -7.1D-01, 4.6D-01, -2.9D-05, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.025837 7 C pz 152 -0.847293 6 C pz
53 -0.818402 2 C d 1 26 -0.697802 1 O d 1
13 0.596302 1 O pz 242 -0.576393 9 O d 1
260 0.561792 10 C pz 202 -0.554430 8 C pz
294 -0.524200 11 C d -1 125 0.496336 5 C pz
Vector 327 Occ=0.000000D+00 E= 2.094235D+00
MO Center= 6.8D-01, 1.9D-01, -4.5D-05, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 22.495713 6 C s 172 -19.034507 7 C s
37 16.219111 2 C s 173 -14.472680 7 C px
199 -13.506934 8 C s 64 -13.072932 3 C s
118 -12.897676 5 C s 174 -12.685047 7 C py
146 -11.767369 6 C px 91 11.108119 4 C s
Vector 328 Occ=0.000000D+00 E= 2.113454D+00
MO Center= -4.8D-01, -1.1D-01, -7.5D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.937501 2 C d 1 348 -0.709374 13 C d -1
26 0.685738 1 O d 1 456 0.619252 17 C d -1
429 0.571330 16 C d -1 458 0.572754 17 C d 1
188 -0.541760 7 C d 1 13 -0.537141 1 O pz
78 -0.529814 3 C d -1 294 -0.525811 11 C d -1
Vector 329 Occ=0.000000D+00 E= 2.114555D+00
MO Center= 2.2D-01, -3.0D-01, 4.9D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 14.696888 8 C s 174 10.968420 7 C py
118 10.582211 5 C s 37 -10.456050 2 C s
91 -9.691475 4 C s 200 8.382037 8 C px
255 -7.301297 10 C py 64 7.038040 3 C s
147 -7.013683 6 C py 254 6.795767 10 C px
Vector 330 Occ=0.000000D+00 E= 2.119694D+00
MO Center= 7.8D-01, 1.6D+00, 2.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 15.108392 7 C s 145 -13.649566 6 C s
91 -11.506126 4 C s 95 -10.001105 4 C s
64 9.169823 3 C s 118 8.807046 5 C s
199 -8.685640 8 C s 254 -7.085382 10 C px
37 -6.440773 2 C s 173 6.293797 7 C px
Vector 331 Occ=0.000000D+00 E= 2.124552D+00
MO Center= -1.3D+00, -1.2D+00, 1.4D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
458 1.128922 17 C d 1 485 0.939219 18 O d 1
287 0.860359 11 C pz 472 -0.800833 18 O pz
260 -0.791424 10 C pz 53 -0.616212 2 C d 1
341 -0.513113 13 C pz 26 -0.488043 1 O d 1
13 0.482786 1 O pz 429 0.474117 16 C d -1
Vector 332 Occ=0.000000D+00 E= 2.166333D+00
MO Center= -8.8D-01, -7.7D-01, 3.3D-04, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 -16.970711 8 C s 200 -16.210457 8 C px
172 15.627787 7 C s 255 15.261177 10 C py
174 -11.990440 7 C py 253 10.859996 10 C s
442 9.449162 17 C s 145 -8.902219 6 C s
281 8.426049 11 C px 254 6.792195 10 C px
Vector 333 Occ=0.000000D+00 E= 2.176626D+00
MO Center= 5.2D-01, 1.4D+00, -1.1D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 12.776648 7 C s 146 8.883684 6 C px
199 -7.989746 8 C s 145 -7.824566 6 C s
68 6.672508 3 C s 64 -5.904748 3 C s
173 5.862510 7 C px 419 -5.288097 16 C s
122 -5.146640 5 C s 151 -5.141173 6 C py
Vector 334 Occ=0.000000D+00 E= 2.236864D+00
MO Center= 7.3D-01, -1.0D+00, -3.0D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 30.548651 11 C s 253 -27.371363 10 C s
388 18.246366 15 C s 415 -17.012051 16 C s
254 -15.580719 10 C px 334 -13.836626 13 C s
281 -12.665217 11 C px 335 12.024843 13 C px
442 11.806942 17 C s 443 9.954501 17 C px
Vector 335 Occ=0.000000D+00 E= 2.247020D+00
MO Center= 1.2D+00, -7.8D-01, 4.0D-05, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 0.954673 13 C d 1 161 -0.812315 6 C d 1
188 -0.747402 7 C d 1 269 0.746053 10 C d 1
377 0.741998 14 O d 1 296 0.717345 11 C d 1
364 0.717638 14 O pz 159 -0.696194 6 C d -1
213 0.685936 8 C d -1 321 -0.648829 12 O d -1
Vector 336 Occ=0.000000D+00 E= 2.256837D+00
MO Center= 2.8D-01, -6.1D-01, 9.0D-05, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 21.245621 11 C s 253 -17.921613 10 C s
388 14.748718 15 C s 334 -13.187155 13 C s
254 -11.160212 10 C px 415 -11.128426 16 C s
335 10.973666 13 C px 442 10.266132 17 C s
281 -8.694939 11 C px 282 -8.201851 11 C py
Vector 337 Occ=0.000000D+00 E= 2.331243D+00
MO Center= -1.4D+00, -2.7D-02, -1.8D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 1.643937 8 C d 1 229 -1.183847 9 O pz
186 -1.058998 7 C d -1 242 1.061550 9 O d 1
267 0.972513 10 C d -1 456 0.782394 17 C d -1
53 -0.671893 2 C d 1 296 -0.644282 11 C d 1
269 -0.595239 10 C d 1 51 -0.565530 2 C d -1
Vector 338 Occ=0.000000D+00 E= 2.341170D+00
MO Center= 5.7D-01, -9.1D-01, 2.4D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 11.489983 10 C s 281 9.129502 11 C px
388 -7.568247 15 C s 254 6.394905 10 C px
280 -6.318427 11 C s 335 -5.918367 13 C px
282 4.574165 11 C py 307 -4.328671 12 O s
469 -4.001437 18 O s 311 -3.397055 12 O s
Vector 339 Occ=0.000000D+00 E= 2.397089D+00
MO Center= 1.4D+00, -1.1D+00, -3.4D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 1.346055 13 C d 1 294 1.031377 11 C d -1
364 0.894379 14 O pz 377 0.860528 14 O d 1
321 0.830021 12 O d -1 161 0.782150 6 C d 1
152 -0.766805 6 C pz 188 0.765804 7 C d 1
269 -0.766127 10 C d 1 213 -0.735761 8 C d -1
Vector 340 Occ=0.000000D+00 E= 2.420337D+00
MO Center= -1.4D+00, 1.7D+00, -3.0D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.174100 1 O s 488 -6.386097 19 H s
199 -4.181990 8 C s 12 3.965423 1 O py
253 3.939746 10 C s 498 -3.712939 20 H s
54 -3.636763 2 C d 2 176 3.551837 7 C s
257 -3.277777 10 C s 280 -3.282376 11 C s
Vector 341 Occ=0.000000D+00 E= 2.433956D+00
MO Center= -4.0D-01, -6.4D-01, 1.6D-04, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 -6.806885 8 C py 257 -6.621879 10 C s
307 6.367993 12 O s 176 6.246247 7 C s
280 -5.880846 11 C s 446 -5.539550 17 C s
469 -5.359034 18 O s 548 4.540862 25 H s
10 4.343141 1 O s 286 -4.292829 11 C py
Vector 342 Occ=0.000000D+00 E= 2.476130D+00
MO Center= -1.7D+00, 1.2D+00, -1.1D-04, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 6.248254 10 C s 172 5.783856 7 C s
469 5.782610 18 O s 199 -5.578428 8 C s
442 -5.254150 17 C s 37 -4.957796 2 C s
145 -4.638713 6 C s 280 -4.644528 11 C s
14 4.235605 1 O s 200 -3.575449 8 C px
Vector 343 Occ=0.000000D+00 E= 2.511439D+00
MO Center= -1.7D+00, -1.7D+00, 4.9D-04, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -6.686090 16 C s 338 6.533310 13 C s
258 -5.897477 10 C px 145 -4.978309 6 C s
176 -4.748330 7 C s 443 4.670217 17 C px
473 4.541431 18 O s 447 4.450288 17 C px
442 -4.420497 17 C s 420 -3.972233 16 C px
Vector 344 Occ=0.000000D+00 E= 2.555050D+00
MO Center= -9.8D-01, -4.1D-01, 8.4D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.500497 2 C s 469 7.777535 18 O s
205 6.686718 8 C py 10 -5.871629 1 O s
442 -5.721296 17 C s 145 -5.384867 6 C s
254 -4.817157 10 C px 307 4.681632 12 O s
548 -4.347884 25 H s 446 4.199203 17 C s
Vector 345 Occ=0.000000D+00 E= 2.597345D+00
MO Center= -1.3D+00, 2.1D+00, -3.1D-04, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 11.102008 2 C s 95 7.214350 4 C s
172 -6.216075 7 C s 145 4.440295 6 C s
118 -4.173686 5 C s 488 4.191031 19 H s
12 -3.980944 1 O py 64 -3.885274 3 C s
498 -3.837097 20 H s 10 -3.739964 1 O s
Vector 346 Occ=0.000000D+00 E= 2.638713D+00
MO Center= -1.4D+00, 1.5D-01, 6.9D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 6.678296 17 C s 253 -4.866522 10 C s
199 3.775755 8 C s 257 -3.409469 10 C s
95 3.358962 4 C s 176 3.237349 7 C s
38 -3.176319 2 C px 174 3.155410 7 C py
205 -3.057217 8 C py 446 -2.904061 17 C s
Vector 347 Occ=0.000000D+00 E= 2.658339D+00
MO Center= 5.8D-02, -7.8D-01, 6.1D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 8.540336 17 C s 307 6.522916 12 O s
37 6.312826 2 C s 174 -5.457760 7 C py
147 5.355728 6 C py 145 -4.697724 6 C s
95 4.656331 4 C s 392 4.196337 15 C s
200 -4.138640 8 C px 361 -3.915776 14 O s
Vector 348 Occ=0.000000D+00 E= 2.667194D+00
MO Center= -3.0D-01, -7.3D-01, 9.9D-05, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.188890 8 C s 145 5.990340 6 C s
172 -5.753991 7 C s 280 5.593348 11 C s
311 -4.726318 12 O s 282 4.233303 11 C py
226 -4.179125 9 O s 255 -3.758036 10 C py
442 -3.718985 17 C s 307 -3.079325 12 O s
Vector 349 Occ=0.000000D+00 E= 2.691966D+00
MO Center= -1.4D+00, -7.9D-01, 2.2D-04, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 5.694641 9 O s 443 -4.809318 17 C px
255 -4.753247 10 C py 200 4.101071 8 C px
216 -3.748878 8 C d 2 38 -3.472567 2 C px
469 -3.457578 18 O s 227 3.137138 9 O px
338 2.966124 13 C s 270 -2.859916 10 C d 2
Vector 350 Occ=0.000000D+00 E= 2.733413D+00
MO Center= 3.1D-01, -6.2D-01, -5.9D-05, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 12.854072 6 C s 280 12.780691 11 C s
253 -8.713760 10 C s 172 -6.563585 7 C s
254 -5.621867 10 C px 200 5.389690 8 C px
173 -5.250411 7 C px 307 -5.057815 12 O s
415 -4.671989 16 C s 388 4.612941 15 C s
Vector 351 Occ=0.000000D+00 E= 2.742044D+00
MO Center= 3.5D-01, 2.7D+00, 6.9D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.040864 7 C pz 206 -0.778802 8 C pz
287 -0.702172 11 C pz 63 0.671484 3 C pz
90 0.644605 4 C pz 117 0.615198 5 C pz
59 -0.599353 3 C pz 36 0.593981 2 C pz
86 -0.576560 4 C pz 113 -0.559172 5 C pz
Vector 352 Occ=0.000000D+00 E= 2.749704D+00
MO Center= 1.3D+00, -1.1D+00, -1.7D-04, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 6.437162 17 C s 334 -5.504849 13 C s
253 -4.428581 10 C s 280 4.042248 11 C s
199 3.785963 8 C s 415 -3.728941 16 C s
226 -3.670316 9 O s 528 3.420110 23 H s
388 3.242510 15 C s 146 2.869825 6 C px
Vector 353 Occ=0.000000D+00 E= 2.789377D+00
MO Center= 3.8D-01, -2.3D+00, 1.3D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.003272 10 C pz 206 -0.843356 8 C pz
414 0.716005 16 C pz 410 -0.634812 16 C pz
279 0.608485 11 C pz 152 -0.603627 6 C pz
441 0.582280 17 C pz 252 0.573170 10 C pz
333 0.565047 13 C pz 387 0.538655 15 C pz
Vector 354 Occ=0.000000D+00 E= 2.799228D+00
MO Center= 2.3D+00, -1.1D+00, -3.6D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 -7.402250 14 O s 334 6.985883 13 C s
335 6.326142 13 C px 365 -4.781550 14 O s
362 4.246820 14 O px 281 -3.840522 11 C px
199 3.818644 8 C s 282 -3.800162 11 C py
118 3.434329 5 C s 419 3.284421 16 C s
Vector 355 Occ=0.000000D+00 E= 2.833732D+00
MO Center= 9.7D-01, 2.5D+00, 1.0D-04, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.282953 4 C s 508 -3.601676 21 H s
122 -3.090453 5 C s 172 -3.051780 7 C s
177 2.816485 7 C px 68 2.641371 3 C s
258 -2.475904 10 C px 178 2.193927 7 C py
419 -2.059381 16 C s 95 -1.989036 4 C s
Vector 356 Occ=0.000000D+00 E= 2.851001D+00
MO Center= -1.5D+00, 5.2D-01, -2.8D-05, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 6.222564 8 C py 257 4.486884 10 C s
176 -4.357265 7 C s 41 -4.296803 2 C s
212 3.967505 8 C d -2 446 3.778074 17 C s
286 3.374042 11 C py 151 3.127516 6 C py
68 3.019857 3 C s 415 -2.942334 16 C s
Vector 357 Occ=0.000000D+00 E= 2.873616D+00
MO Center= -8.1D-02, 3.2D-01, 2.5D-04, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.339010 7 C pz 198 0.954435 8 C pz
260 0.864669 10 C pz 171 0.836057 7 C pz
152 -0.704137 6 C pz 194 -0.690498 8 C pz
206 -0.672820 8 C pz 44 -0.657708 2 C pz
167 -0.622048 7 C pz 117 -0.587626 5 C pz
Vector 358 Occ=0.000000D+00 E= 2.876655D+00
MO Center= 7.1D-01, -1.9D+00, -1.6D-04, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 -3.808764 16 C s 392 3.762095 15 C s
199 -3.682300 8 C s 149 -3.623384 6 C s
95 3.602170 4 C s 254 -3.536829 10 C px
528 3.331955 23 H s 361 -3.093111 14 O s
280 2.818913 11 C s 419 2.799555 16 C s
Vector 359 Occ=0.000000D+00 E= 2.913522D+00
MO Center= -9.8D-02, -2.0D+00, 3.3D-04, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -5.477525 15 C s 253 5.435811 10 C s
281 4.989257 11 C px 254 4.951663 10 C px
151 -4.090584 6 C py 417 3.528072 16 C py
149 3.427652 6 C s 286 -3.435233 11 C py
538 3.408593 24 H s 280 -3.320951 11 C s
Vector 360 Occ=0.000000D+00 E= 2.918819D+00
MO Center= 6.9D-01, 3.1D+00, -1.9D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.071965 4 C pz 63 -0.802709 3 C pz
86 -0.780718 4 C pz 117 0.778999 5 C pz
36 -0.633450 2 C pz 59 0.580101 3 C pz
113 -0.582672 5 C pz 144 -0.526700 6 C pz
32 0.456504 2 C pz 140 0.372647 6 C pz
Vector 361 Occ=0.000000D+00 E= 2.921439D+00
MO Center= 2.6D-01, 3.2D+00, 7.8D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.079823 3 C pz 59 -0.793475 3 C pz
90 0.796403 4 C pz 117 -0.745841 5 C pz
179 -0.687434 7 C pz 36 -0.638446 2 C pz
206 0.614679 8 C pz 260 -0.594285 10 C pz
86 -0.573427 4 C pz 287 0.556238 11 C pz
Vector 362 Occ=0.000000D+00 E= 2.932538D+00
MO Center= -1.1D+00, 2.3D+00, 1.8D-04, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 -4.389807 7 C py 172 -4.287089 7 C s
37 4.078488 2 C s 147 3.512057 6 C py
95 3.078916 4 C s 39 -3.029643 2 C py
255 -2.951858 10 C py 442 -2.709053 17 C s
119 2.111568 5 C px 415 2.105027 16 C s
Vector 363 Occ=0.000000D+00 E= 2.952306D+00
MO Center= -4.6D-02, 2.9D-01, -1.7D-04, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 5.979805 8 C px 230 4.529796 9 O s
255 -3.580119 10 C py 307 3.471328 12 O s
226 3.410036 9 O s 158 3.236703 6 C d -2
174 3.041016 7 C py 293 -2.760089 11 C d -2
185 2.634221 7 C d -2 266 -2.212131 10 C d -2
Vector 364 Occ=0.000000D+00 E= 2.960378D+00
MO Center= 1.5D-02, -4.8D-01, 1.3D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.711743 10 C pz 287 -1.574807 11 C pz
179 -1.337840 7 C pz 152 1.195554 6 C pz
414 -0.833932 16 C pz 252 0.800348 10 C pz
144 0.722265 6 C pz 44 0.676297 2 C pz
341 0.654618 13 C pz 449 -0.656745 17 C pz
Vector 365 Occ=0.000000D+00 E= 2.976858D+00
MO Center= 8.0D-01, -2.8D+00, 4.1D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 1.187277 15 C pz 383 -0.880744 15 C pz
179 -0.758081 7 C pz 152 0.682067 6 C pz
441 -0.649559 17 C pz 414 0.626103 16 C pz
206 0.617057 8 C pz 279 -0.592345 11 C pz
333 -0.594217 13 C pz 410 -0.457558 16 C pz
Vector 366 Occ=0.000000D+00 E= 2.985002D+00
MO Center= -1.1D+00, -2.6D+00, 2.0D-04, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 5.122207 17 C s 255 3.929695 10 C py
205 3.784546 8 C py 253 -3.742603 10 C s
444 3.614777 17 C py 419 -3.523754 16 C s
174 3.386102 7 C py 176 -3.346409 7 C s
68 3.309261 3 C s 257 3.324533 10 C s
Vector 367 Occ=0.000000D+00 E= 3.019499D+00
MO Center= 4.7D-01, 2.8D+00, 4.3D-05, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.029630 3 C s 205 3.594113 8 C py
518 -3.515901 22 H s 119 3.425101 5 C px
419 -3.441335 16 C s 151 -3.304322 6 C py
37 -3.065393 2 C s 66 -3.029998 3 C py
95 -2.838441 4 C s 498 2.802595 20 H s
Vector 368 Occ=0.000000D+00 E= 3.022754D+00
MO Center= 6.7D-02, -1.6D-01, 7.0D-05, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 1.126139 11 C pz 144 -0.919279 6 C pz
36 0.851976 2 C pz 341 -0.780239 13 C pz
152 -0.721708 6 C pz 260 -0.711501 10 C pz
333 0.631765 13 C pz 140 0.613603 6 C pz
387 0.607412 15 C pz 441 -0.592783 17 C pz
Vector 369 Occ=0.000000D+00 E= 3.048135D+00
MO Center= -4.1D-01, -6.5D-01, 1.3D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.717464 10 C pz 287 -1.316806 11 C pz
198 0.969644 8 C pz 441 0.957494 17 C pz
449 -0.943263 17 C pz 341 0.783934 13 C pz
333 -0.739596 13 C pz 206 -0.666342 8 C pz
437 -0.669239 17 C pz 194 -0.634519 8 C pz
Vector 370 Occ=0.000000D+00 E= 3.077550D+00
MO Center= 6.5D-01, -8.2D-01, -9.5D-06, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 -0.941356 13 C pz 279 0.918050 11 C pz
252 0.653425 10 C pz 329 0.638175 13 C pz
275 -0.632342 11 C pz 260 0.598813 10 C pz
441 -0.564401 17 C pz 179 -0.546910 7 C pz
283 -0.485938 11 C pz 449 -0.482190 17 C pz
Vector 371 Occ=0.000000D+00 E= 3.150106D+00
MO Center= 2.2D-01, 2.3D-01, -3.1D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
417 -2.952352 16 C py 442 2.883812 17 C s
37 2.708123 2 C s 334 -2.600283 13 C s
415 -2.551471 16 C s 388 2.408856 15 C s
145 -2.294978 6 C s 95 -2.282789 4 C s
390 2.282292 15 C py 443 1.969793 17 C px
Vector 372 Occ=0.000000D+00 E= 3.160629D+00
MO Center= 2.3D-02, 3.5D-01, 6.7D-05, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.071903 8 C pz 202 -0.716892 8 C pz
194 -0.707085 8 C pz 314 0.640298 12 O pz
179 0.605021 7 C pz 279 0.596756 11 C pz
171 -0.589248 7 C pz 148 -0.549056 6 C pz
252 -0.549270 10 C pz 175 0.538097 7 C pz
Vector 373 Occ=0.000000D+00 E= 3.166239D+00
MO Center= 4.0D-01, -9.9D-01, 6.6D-05, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 -3.114925 13 C s 91 -2.943087 4 C s
64 2.857702 3 C s 419 2.674922 16 C s
415 -2.630475 16 C s 118 2.527681 5 C s
93 2.405898 4 C py 176 2.258640 7 C s
254 -2.078132 10 C px 280 2.023722 11 C s
Vector 374 Occ=0.000000D+00 E= 3.188409D+00
MO Center= 2.0D-01, -2.4D-01, 4.1D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 2.876490 4 C s 145 -2.143189 6 C s
280 2.037144 11 C s 417 1.912545 16 C py
415 1.803726 16 C s 392 1.722296 15 C s
443 -1.719147 17 C px 442 -1.688154 17 C s
475 -1.694465 18 O py 459 -1.612882 17 C d 2
Vector 375 Occ=0.000000D+00 E= 3.193270D+00
MO Center= 2.2D-01, 1.4D+00, -3.1D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 0.589661 10 C pz 333 -0.501174 13 C pz
179 0.469204 7 C pz 36 0.466695 2 C pz
248 -0.388115 10 C pz 127 -0.373868 5 C d -1
46 -0.340000 2 C d -1 156 -0.341408 6 C d 1
100 0.338209 4 C d -1 329 0.323074 13 C pz
Vector 376 Occ=0.000000D+00 E= 3.208278D+00
MO Center= 3.7D-01, 4.8D-01, 5.2D-05, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.584634 7 C pz 44 -0.500791 2 C pz
144 0.425144 6 C pz 152 -0.385143 6 C pz
154 -0.333432 6 C d -1 260 -0.314112 10 C pz
198 -0.310121 8 C pz 129 -0.299923 5 C d 1
451 -0.284353 17 C d -1 102 -0.281979 4 C d 1
Vector 377 Occ=0.000000D+00 E= 3.241692D+00
MO Center= 3.4D-01, 2.5D+00, -1.1D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.960662 7 C pz 90 -0.907994 4 C pz
144 -0.904114 6 C pz 63 0.825579 3 C pz
117 0.798211 5 C pz 36 -0.724499 2 C pz
179 0.670983 7 C pz 152 -0.667478 6 C pz
175 -0.621181 7 C pz 44 -0.612128 2 C pz
Vector 378 Occ=0.000000D+00 E= 3.243092D+00
MO Center= 2.6D-01, 7.8D-01, 1.0D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 5.378133 6 C s 95 4.235500 4 C s
307 -4.110276 12 O s 118 -4.012383 5 C s
280 3.948267 11 C s 91 3.619132 4 C s
419 -3.440993 16 C s 64 -3.250516 3 C s
119 3.232362 5 C px 338 3.064955 13 C s
Vector 379 Occ=0.000000D+00 E= 3.253109D+00
MO Center= -3.7D-02, 4.5D-01, 8.5D-05, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 6.927242 4 C s 199 4.278050 8 C s
149 -4.056594 6 C s 392 3.952410 15 C s
43 -2.876511 2 C py 91 2.851657 4 C s
119 2.718546 5 C px 284 -2.629354 11 C s
64 -2.566332 3 C s 203 -2.470866 8 C s
Vector 380 Occ=0.000000D+00 E= 3.270067D+00
MO Center= 4.7D-01, -2.1D+00, 8.3D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -0.911152 11 C pz 387 -0.888694 15 C pz
252 0.866686 10 C pz 414 0.831326 16 C pz
441 -0.670489 17 C pz 333 0.664971 13 C pz
283 0.646702 11 C pz 256 -0.622217 10 C pz
260 0.589235 10 C pz 383 0.574985 15 C pz
Vector 381 Occ=0.000000D+00 E= 3.283791D+00
MO Center= 1.7D-01, -4.7D-01, 6.1D-05, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.552336 7 C pz 171 0.466283 7 C pz
441 0.466373 17 C pz 152 -0.379432 6 C pz
144 0.352313 6 C pz 206 -0.349154 8 C pz
451 0.342490 17 C d -1 252 -0.332595 10 C pz
314 0.315397 12 O pz 437 -0.307493 17 C pz
Vector 382 Occ=0.000000D+00 E= 3.309367D+00
MO Center= 3.0D-01, -1.6D+00, 1.3D-04, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 0.433844 10 C pz 279 0.429981 11 C pz
252 0.416629 10 C pz 424 -0.386812 16 C d -1
399 -0.375924 15 C d 1 453 0.371616 17 C d 1
426 0.322990 16 C d 1 449 -0.321292 17 C pz
404 0.302092 15 C d 1 248 -0.270175 10 C pz
Vector 383 Occ=0.000000D+00 E= 3.335703D+00
MO Center= 4.7D-01, 2.7D+00, 7.6D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.810321 4 C s 151 -2.270183 6 C py
392 1.973227 15 C s 280 1.918339 11 C s
254 -1.895482 10 C px 281 -1.739957 11 C px
199 1.607057 8 C s 172 -1.564629 7 C s
420 -1.541187 16 C px 446 -1.474189 17 C s
Vector 384 Occ=0.000000D+00 E= 3.359308D+00
MO Center= -4.7D-02, 7.3D-01, 6.5D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 5.260368 4 C s 145 4.500094 6 C s
172 -3.579812 7 C s 173 -3.195024 7 C px
201 -2.494493 8 C py 146 -2.479230 6 C px
388 -2.251110 15 C s 95 2.208399 4 C s
118 -2.199935 5 C s 119 2.182556 5 C px
Vector 385 Occ=0.000000D+00 E= 3.387954D+00
MO Center= 2.0D-01, -2.3D-01, 4.4D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 5.407175 4 C s 254 -3.970588 10 C px
201 3.288243 8 C py 280 2.826412 11 C s
309 -2.586163 12 O py 41 -2.552464 2 C s
173 2.298775 7 C px 149 -2.222792 6 C s
69 -2.123441 3 C px 442 -2.042547 17 C s
Vector 386 Occ=0.000000D+00 E= 3.394543D+00
MO Center= 2.8D-01, 9.6D-01, 9.3D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 4.367773 8 C s 173 3.430744 7 C px
338 3.049406 13 C s 419 -2.942825 16 C s
118 -2.845011 5 C s 145 -2.789514 6 C s
64 2.597954 3 C s 415 2.175832 16 C s
146 2.059622 6 C px 340 -2.067790 13 C py
Vector 387 Occ=0.000000D+00 E= 3.404201D+00
MO Center= 4.4D-01, 2.5D+00, -4.1D-05, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.470787 5 C d 1 78 -0.460399 3 C d -1
134 -0.426573 5 C d 1 48 0.422725 2 C d 1
73 0.397479 3 C d -1 100 -0.397773 4 C d -1
105 0.394615 4 C d -1 46 -0.292751 2 C d -1
127 0.284218 5 C d -1 102 -0.275807 4 C d 1
Vector 388 Occ=0.000000D+00 E= 3.409694D+00
MO Center= 6.4D-01, 5.1D-01, 5.5D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 5.692449 7 C s 91 -4.492313 4 C s
254 2.874255 10 C px 95 2.564169 4 C s
201 -2.532251 8 C py 258 2.486507 10 C px
281 2.491926 11 C px 442 2.451189 17 C s
508 2.179974 21 H s 122 2.113789 5 C s
Vector 389 Occ=0.000000D+00 E= 3.436104D+00
MO Center= 4.2D-01, -1.4D-01, 2.2D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 4.998198 7 C s 199 -4.634430 8 C s
91 -3.578060 4 C s 253 3.488604 10 C s
95 3.174921 4 C s 37 3.109094 2 C s
146 2.931740 6 C px 151 -2.537442 6 C py
200 -2.390146 8 C px 64 -2.240989 3 C s
Vector 390 Occ=0.000000D+00 E= 3.437553D+00
MO Center= 3.3D-01, 1.5D+00, -1.0D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.468175 6 C d -1 75 0.460362 3 C d 1
40 0.382692 2 C pz 80 -0.382624 3 C d 1
175 -0.371312 7 C pz 102 -0.326519 4 C d 1
181 0.315332 7 C d -1 53 0.310501 2 C d 1
48 -0.307857 2 C d 1 105 -0.304858 4 C d -1
Vector 391 Occ=0.000000D+00 E= 3.455251D+00
MO Center= -2.8D-01, 6.4D-01, 1.2D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.567480 8 C d -1 156 -0.399311 6 C d 1
46 0.377432 2 C d -1 51 -0.357818 2 C d -1
73 -0.358798 3 C d -1 161 0.310838 6 C d 1
175 -0.304223 7 C pz 213 -0.288913 8 C d -1
424 -0.281941 16 C d -1 78 0.257958 3 C d -1
Vector 392 Occ=0.000000D+00 E= 3.456476D+00
MO Center= 4.7D-01, 2.4D-01, -1.5D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.225666 8 C s 95 3.594515 4 C s
172 -3.324731 7 C s 174 3.159961 7 C py
145 3.097711 6 C s 334 -2.993590 13 C s
254 2.861047 10 C px 415 2.816625 16 C s
151 -2.404611 6 C py 259 -2.220345 10 C py
Vector 393 Occ=0.000000D+00 E= 3.461743D+00
MO Center= 5.8D-01, -1.3D+00, 4.9D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.968173 7 C s 257 -3.735211 10 C s
388 3.033844 15 C s 415 2.961696 16 C s
68 -2.755539 3 C s 122 2.621022 5 C s
253 -2.612039 10 C s 528 -2.590362 23 H s
177 -2.417944 7 C px 258 2.360004 10 C px
Vector 394 Occ=0.000000D+00 E= 3.472611D+00
MO Center= -7.2D-02, 5.8D-01, -1.2D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.636025 8 C d 1 148 -0.494158 6 C pz
260 0.374757 10 C pz 127 0.336605 5 C d -1
129 -0.326490 5 C d 1 287 -0.297355 11 C pz
159 0.291498 6 C d -1 48 -0.284099 2 C d 1
215 -0.273742 8 C d 1 343 -0.273834 13 C d -1
Vector 395 Occ=0.000000D+00 E= 3.485907D+00
MO Center= 4.9D-01, -3.8D-01, 4.7D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 6.493609 10 C s 280 -5.101563 11 C s
118 4.479004 5 C s 334 -4.440074 13 C s
95 -4.377501 4 C s 254 4.064845 10 C px
199 -3.816321 8 C s 281 3.833266 11 C px
146 -3.553537 6 C px 173 -3.534940 7 C px
Vector 396 Occ=0.000000D+00 E= 3.493558D+00
MO Center= 6.8D-01, -2.5D+00, 1.0D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 0.531804 17 C d 1 345 0.523865 13 C d 1
397 0.515223 15 C d -1 402 -0.487599 15 C d -1
343 -0.390207 13 C d -1 458 -0.378059 17 C d 1
429 0.363401 16 C d -1 424 -0.328381 16 C d -1
256 0.299989 10 C pz 287 -0.289841 11 C pz
Vector 397 Occ=0.000000D+00 E= 3.494840D+00
MO Center= 6.5D-01, 2.6D+00, 4.7D-05, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 3.465629 10 C s 118 -3.118998 5 C s
70 2.824430 3 C py 64 2.399005 3 C s
281 2.221299 11 C px 334 -2.166208 13 C s
123 -1.907406 5 C px 340 1.896509 13 C py
499 -1.869951 20 H s 200 -1.842555 8 C px
Vector 398 Occ=0.000000D+00 E= 3.504012D+00
MO Center= 6.3D-01, 2.1D+00, 4.2D-06, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 3.606556 7 C px 95 2.790236 4 C s
415 -2.771360 16 C s 392 2.649659 15 C s
43 -2.600673 2 C py 205 -2.417681 8 C py
118 -2.296091 5 C s 66 2.150197 3 C py
37 2.122140 2 C s 178 2.121092 7 C py
Vector 399 Occ=0.000000D+00 E= 3.511342D+00
MO Center= 2.2D-02, -1.7D-01, 3.0D-05, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.415702 10 C d -1 399 0.412917 15 C d 1
48 -0.380841 2 C d 1 53 0.374666 2 C d 1
46 -0.353939 2 C d -1 426 -0.351852 16 C d 1
102 -0.345899 4 C d 1 431 0.344063 16 C d 1
337 -0.304784 13 C pz 445 -0.300758 17 C pz
Vector 400 Occ=0.000000D+00 E= 3.524830D+00
MO Center= 1.8D-01, -9.7D-01, 6.2D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 3.219808 17 C s 64 3.104285 3 C s
394 3.091985 15 C py 37 -2.886941 2 C s
421 -2.122798 16 C py 10 2.089948 1 O s
151 1.971319 6 C py 95 -1.863290 4 C s
469 -1.830875 18 O s 420 1.743602 16 C px
Vector 401 Occ=0.000000D+00 E= 3.533651D+00
MO Center= -4.5D-02, -5.2D-01, -1.3D-05, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.803495 3 C s 122 -4.195406 5 C s
37 3.213834 2 C s 415 3.159492 16 C s
10 -2.605450 1 O s 205 2.573666 8 C py
97 -2.531189 4 C py 284 -2.517020 11 C s
253 -2.427656 10 C s 258 -2.417823 10 C px
Vector 402 Occ=0.000000D+00 E= 3.552761D+00
MO Center= 5.5D-01, 1.8D-01, -2.7D-05, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.529149 6 C d 1 121 -0.393515 5 C pz
148 0.392629 6 C pz 188 0.360221 7 C d 1
161 -0.354798 6 C d 1 343 -0.342035 13 C d -1
256 0.329777 10 C pz 291 0.323975 11 C d 1
202 -0.314932 8 C pz 264 -0.305202 10 C d 1
Vector 403 Occ=0.000000D+00 E= 3.564755D+00
MO Center= 6.3D-02, -2.6D-01, 6.0D-05, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 3.446911 8 C px 199 -3.049190 8 C s
173 -3.021465 7 C px 442 2.839275 17 C s
95 2.798269 4 C s 145 2.792030 6 C s
230 2.736090 9 O s 415 -2.434904 16 C s
149 -2.256151 6 C s 172 -2.200839 7 C s
Vector 404 Occ=0.000000D+00 E= 3.575322D+00
MO Center= 5.7D-01, -9.0D-01, -4.0D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.574164 7 C pz 283 0.528822 11 C pz
289 -0.495116 11 C d -1 179 -0.466724 7 C pz
264 -0.421272 10 C d 1 294 0.407685 11 C d -1
348 -0.363774 13 C d -1 418 0.356144 16 C pz
269 0.353299 10 C d 1 287 -0.352606 11 C pz
Vector 405 Occ=0.000000D+00 E= 3.577778D+00
MO Center= 3.7D-01, 4.2D-01, 8.0D-05, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 6.059557 6 C s 280 4.327805 11 C s
95 3.817030 4 C s 388 -3.700492 15 C s
172 -3.542598 7 C s 254 -3.516714 10 C px
118 -3.446996 5 C s 307 -3.065686 12 O s
119 2.937516 5 C px 281 -2.893226 11 C px
Vector 406 Occ=0.000000D+00 E= 3.589213D+00
MO Center= 5.7D-01, -1.6D+00, 1.1D-04, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 5.485285 4 C s 442 3.745998 17 C s
145 3.558391 6 C s 286 3.428692 11 C py
149 -3.294792 6 C s 253 -3.091225 10 C s
172 -2.316139 7 C s 96 -2.201904 4 C px
311 -2.110476 12 O s 388 -2.097835 15 C s
Vector 407 Occ=0.000000D+00 E= 3.602799D+00
MO Center= -9.3D-02, 2.6D-01, 1.7D-05, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.880279 7 C pz 179 -0.859796 7 C pz
260 0.786603 10 C pz 213 -0.735807 8 C d -1
208 0.709252 8 C d -1 256 -0.641517 10 C pz
152 0.577529 6 C pz 291 -0.550788 11 C d 1
287 -0.485483 11 C pz 148 -0.472790 6 C pz
Vector 408 Occ=0.000000D+00 E= 3.623020D+00
MO Center= -4.9D-01, -3.0D-01, 6.1D-05, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 1.034909 10 C pz 202 -0.598026 8 C pz
210 -0.563141 8 C d 1 175 0.549507 7 C pz
260 -0.547476 10 C pz 451 0.534454 17 C d -1
215 0.505970 8 C d 1 456 -0.483049 17 C d -1
283 -0.379579 11 C pz 48 -0.368388 2 C d 1
Vector 409 Occ=0.000000D+00 E= 3.630706D+00
MO Center= 3.8D-01, 9.0D-02, 1.2D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 4.249014 5 C s 205 4.003059 8 C py
68 3.836485 3 C s 257 3.424376 10 C s
176 -3.314503 7 C s 122 -3.200747 5 C s
172 -3.101541 7 C s 37 2.945131 2 C s
254 2.870522 10 C px 258 -2.841237 10 C px
Vector 410 Occ=0.000000D+00 E= 3.636791D+00
MO Center= 3.8D-01, 1.0D+00, 4.7D-05, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 -4.608152 5 C s 64 4.215863 3 C s
253 3.355214 10 C s 172 2.996339 7 C s
37 -2.959836 2 C s 199 -2.893796 8 C s
442 -2.323972 17 C s 38 -2.256289 2 C px
91 2.244057 4 C s 147 1.758311 6 C py
Vector 411 Occ=0.000000D+00 E= 3.652306D+00
MO Center= 6.6D-01, 6.3D-01, 8.1D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 5.676351 6 C s 118 -4.275698 5 C s
415 -3.963466 16 C s 147 3.781585 6 C py
64 3.408594 3 C s 280 -3.391511 11 C s
388 3.367466 15 C s 178 -3.217242 7 C py
174 -2.697424 7 C py 443 2.639862 17 C px
Vector 412 Occ=0.000000D+00 E= 3.656977D+00
MO Center= 7.3D-01, 9.5D-01, -2.7D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.608520 6 C d -1 154 -0.533818 6 C d -1
67 0.480561 3 C pz 283 0.459473 11 C pz
80 -0.456866 3 C d 1 121 -0.430715 5 C pz
75 0.421552 3 C d 1 53 0.394923 2 C d 1
345 0.387720 13 C d 1 179 -0.383822 7 C pz
Vector 413 Occ=0.000000D+00 E= 3.673522D+00
MO Center= 6.3D-01, 1.5D+00, 2.5D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 8.205360 4 C s 118 -7.782938 5 C s
95 -5.502131 4 C s 64 -4.752794 3 C s
172 4.220211 7 C s 254 -2.920313 10 C px
280 2.901276 11 C s 284 2.490493 11 C s
158 -2.353976 6 C d -2 185 -2.313824 7 C d -2
Vector 414 Occ=0.000000D+00 E= 3.677695D+00
MO Center= 3.8D-01, 2.7D+00, 4.5D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.612464 4 C pz 127 0.586114 5 C d -1
132 -0.573860 5 C d -1 51 -0.516615 2 C d -1
46 0.459603 2 C d -1 121 -0.440248 5 C pz
53 0.419761 2 C d 1 105 -0.389729 4 C d -1
48 -0.387144 2 C d 1 100 0.380657 4 C d -1
Vector 415 Occ=0.000000D+00 E= 3.694250D+00
MO Center= 1.7D-01, -3.9D-01, 3.4D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 -7.604076 11 C s 199 7.109540 8 C s
145 -5.519186 6 C s 174 5.171672 7 C py
415 -4.709765 16 C s 173 4.028519 7 C px
282 3.499804 11 C py 38 -3.435375 2 C px
334 3.440222 13 C s 255 -3.374600 10 C py
Vector 416 Occ=0.000000D+00 E= 3.703788D+00
MO Center= 5.5D-01, -5.7D-01, 1.9D-05, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.576906 13 C d -1 391 0.548350 15 C pz
343 -0.516612 13 C d -1 186 -0.457043 7 C d -1
107 -0.452761 4 C d 1 215 0.452054 8 C d 1
94 -0.444067 4 C pz 148 -0.422908 6 C pz
67 0.396100 3 C pz 402 0.395988 15 C d -1
Vector 417 Occ=0.000000D+00 E= 3.717457D+00
MO Center= 4.6D-01, -2.7D-01, 3.1D-05, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.599168 4 C pz 67 0.595172 3 C pz
175 0.549052 7 C pz 148 -0.501985 6 C pz
287 -0.490257 11 C pz 121 0.483413 5 C pz
134 0.425022 5 C d 1 107 -0.408712 4 C d 1
105 0.397329 4 C d -1 78 -0.394699 3 C d -1
Vector 418 Occ=0.000000D+00 E= 3.728843D+00
MO Center= 2.5D-01, 1.1D+00, 6.2D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.569395 3 C d -1 105 -0.560751 4 C d -1
40 0.508877 2 C pz 188 -0.507288 7 C d 1
152 0.461631 6 C pz 179 -0.460591 7 C pz
418 -0.446660 16 C pz 100 0.438386 4 C d -1
73 -0.427489 3 C d -1 183 0.427806 7 C d 1
Vector 419 Occ=0.000000D+00 E= 3.736730D+00
MO Center= 1.4D-01, 7.8D-01, 2.7D-05, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 -8.777709 7 C py 37 8.638859 2 C s
64 -5.913074 3 C s 199 -5.661841 8 C s
38 4.628249 2 C px 147 3.786525 6 C py
200 -3.770040 8 C px 388 2.892784 15 C s
442 -2.685050 17 C s 253 2.426993 10 C s
Vector 420 Occ=0.000000D+00 E= 3.743621D+00
MO Center= 1.2D-01, -6.8D-01, 5.7D-05, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 7.002279 17 C s 145 6.600310 6 C s
255 4.897666 10 C py 37 -4.837391 2 C s
415 -4.299244 16 C s 443 3.608114 17 C px
173 -3.574851 7 C px 253 -3.442455 10 C s
334 3.389823 13 C s 172 -2.401894 7 C s
Vector 421 Occ=0.000000D+00 E= 3.750323D+00
MO Center= 2.5D-01, -3.2D-01, 1.0D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 -0.535174 11 C d -1 350 -0.505126 13 C d 1
289 0.500069 11 C d -1 154 0.410761 6 C d -1
458 0.405713 17 C d 1 345 0.385764 13 C d 1
159 -0.371849 6 C d -1 456 -0.348969 17 C d -1
445 -0.346108 17 C pz 186 -0.340983 7 C d -1
Vector 422 Occ=0.000000D+00 E= 3.754245D+00
MO Center= 2.0D-01, -8.0D-02, 3.0D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 4.041689 10 C s 91 3.709753 4 C s
151 3.313723 6 C py 286 3.249732 11 C py
257 3.193698 10 C s 446 3.171161 17 C s
176 -3.019428 7 C s 443 -3.021919 17 C px
118 -2.950839 5 C s 205 2.695486 8 C py
Vector 423 Occ=0.000000D+00 E= 3.756092D+00
MO Center= 2.2D-01, -1.6D+00, 4.7D-05, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.756301 8 C d 1 267 0.754950 10 C d -1
391 -0.697793 15 C pz 256 0.670997 10 C pz
404 -0.622290 15 C d 1 202 -0.604651 8 C pz
418 0.570087 16 C pz 262 -0.551368 10 C d -1
431 -0.553536 16 C d 1 350 0.528905 13 C d 1
Vector 424 Occ=0.000000D+00 E= 3.767209D+00
MO Center= 3.7D-01, -4.2D-01, 6.2D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 8.335061 10 C py 442 6.676050 17 C s
199 -5.478999 8 C s 334 -5.476181 13 C s
282 -4.845678 11 C py 200 -4.736385 8 C px
172 4.500043 7 C s 281 3.869833 11 C px
335 3.107418 13 C px 307 2.899777 12 O s
Vector 425 Occ=0.000000D+00 E= 3.784956D+00
MO Center= 7.6D-02, -1.5D+00, 1.2D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 0.682616 16 C d -1 445 -0.635310 17 C pz
269 0.604869 10 C d 1 402 -0.603979 15 C d -1
287 -0.578394 11 C pz 213 0.548837 8 C d -1
418 0.518889 16 C pz 260 0.510025 10 C pz
424 -0.506486 16 C d -1 264 -0.456187 10 C d 1
Vector 426 Occ=0.000000D+00 E= 3.790152D+00
MO Center= 3.9D-01, 1.2D+00, 8.1D-06, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 6.355894 5 C s 145 -5.319995 6 C s
257 -4.971978 10 C s 151 -4.883804 6 C py
176 4.783122 7 C s 199 -4.491469 8 C s
286 -3.890197 11 C py 307 2.912372 12 O s
446 -2.911651 17 C s 146 -2.874360 6 C px
Vector 427 Occ=0.000000D+00 E= 3.798741D+00
MO Center= 1.9D-01, -7.7D-01, 1.1D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 4.377180 11 C s 145 -3.822446 6 C s
37 3.566770 2 C s 172 -3.429706 7 C s
173 2.854318 7 C px 253 2.844764 10 C s
336 -2.617310 13 C py 281 2.601772 11 C px
334 -2.564750 13 C s 388 -2.490300 15 C s
Vector 428 Occ=0.000000D+00 E= 3.838749D+00
MO Center= 3.2D-01, -4.0D-01, -3.7D-05, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 7.238679 10 C s 415 -5.706022 16 C s
281 4.969003 11 C px 255 4.292384 10 C py
282 -4.172905 11 C py 442 3.943366 17 C s
118 3.685273 5 C s 254 3.076584 10 C px
146 -2.975855 6 C px 173 -2.828696 7 C px
Vector 429 Occ=0.000000D+00 E= 3.843573D+00
MO Center= -1.4D-01, 1.3D+00, 8.8D-06, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.410707 7 C d -1 159 -0.994967 6 C d -1
53 0.971089 2 C d 1 134 0.763593 5 C d 1
148 -0.745817 6 C pz 40 -0.740898 2 C pz
67 0.717054 3 C pz 181 -0.715716 7 C d -1
121 0.667991 5 C pz 94 -0.656809 4 C pz
Vector 430 Occ=0.000000D+00 E= 3.851389D+00
MO Center= -1.7D-01, 5.5D-02, 2.8D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 6.233664 17 C s 280 -5.176557 11 C s
255 4.815053 10 C py 145 -4.447012 6 C s
37 4.070283 2 C s 199 -3.578407 8 C s
38 2.874647 2 C px 443 2.750369 17 C px
151 2.645808 6 C py 200 -2.631013 8 C px
Vector 431 Occ=0.000000D+00 E= 3.859818D+00
MO Center= -9.7D-01, 2.5D+00, -1.3D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.841993 6 C d 1 493 -0.826862 19 H pz
188 0.811967 7 C d 1 287 0.687533 11 C pz
132 -0.599803 5 C d -1 260 -0.597143 10 C pz
152 -0.536002 6 C pz 496 0.484625 19 H pz
183 -0.463238 7 C d 1 156 -0.422325 6 C d 1
Vector 432 Occ=0.000000D+00 E= 3.866261D+00
MO Center= 5.7D-01, -2.3D-02, 8.1D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 5.915297 6 C s 388 5.696224 15 C s
172 -3.597269 7 C s 64 3.561806 3 C s
254 3.326367 10 C px 173 -3.282792 7 C px
68 -3.151868 3 C s 334 -2.938599 13 C s
91 -2.785774 4 C s 95 2.790985 4 C s
Vector 433 Occ=0.000000D+00 E= 3.886955D+00
MO Center= 7.1D-01, -2.1D-01, -3.6D-05, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.558018 7 C s 257 -4.245324 10 C s
419 4.168500 16 C s 68 -4.002257 3 C s
334 3.859108 13 C s 338 -3.709453 13 C s
122 3.499796 5 C s 388 -3.361139 15 C s
390 -2.948764 15 C py 392 -2.926897 15 C s
Vector 434 Occ=0.000000D+00 E= 3.889132D+00
MO Center= -6.7D-01, -2.0D+00, 5.4D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 1.034788 10 C d 1 296 0.865435 11 C d 1
458 -0.693378 17 C d 1 553 -0.680256 25 H pz
283 0.676710 11 C pz 256 -0.658987 10 C pz
152 0.652865 6 C pz 264 -0.578146 10 C d 1
179 -0.550451 7 C pz 445 0.534710 17 C pz
Vector 435 Occ=0.000000D+00 E= 3.898326D+00
MO Center= -2.5D-01, -1.7D+00, 3.0D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 1.077036 10 C d -1 294 -0.864203 11 C d -1
350 -0.786858 13 C d 1 458 -0.765914 17 C d 1
404 0.688939 15 C d 1 418 -0.675125 16 C pz
391 0.616896 15 C pz 283 0.612993 11 C pz
337 -0.597529 13 C pz 431 0.582983 16 C d 1
Vector 436 Occ=0.000000D+00 E= 3.927980D+00
MO Center= 2.6D-01, -7.4D-01, 6.6D-05, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 6.299088 13 C s 280 -5.342622 11 C s
174 -5.242612 7 C py 147 4.652173 6 C py
307 4.059731 12 O s 255 -4.012507 10 C py
388 -3.053402 15 C s 172 3.009942 7 C s
201 -2.850436 8 C py 281 -2.706816 11 C px
Vector 437 Occ=0.000000D+00 E= 3.943194D+00
MO Center= -1.3D+00, 2.1D+00, 1.0D-04, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.005852 2 C d -1 188 1.003244 7 C d 1
493 0.801152 19 H pz 161 0.772499 6 C d 1
186 0.600634 7 C d -1 132 -0.559669 5 C d -1
215 -0.484957 8 C d 1 496 -0.483605 19 H pz
80 -0.469834 3 C d 1 183 -0.463392 7 C d 1
Vector 438 Occ=0.000000D+00 E= 3.948149D+00
MO Center= -2.6D-01, -6.3D-01, 8.5D-05, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 7.560427 6 C s 254 7.360632 10 C px
201 -7.202055 8 C py 173 -6.226424 7 C px
174 -5.475244 7 C py 280 -5.221775 11 C s
255 -4.782558 10 C py 281 4.203681 11 C px
257 -4.147638 10 C s 176 4.059250 7 C s
Vector 439 Occ=0.000000D+00 E= 3.983125D+00
MO Center= 7.4D-02, -4.2D-01, 2.3D-04, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 6.228854 16 C s 442 -5.993843 17 C s
199 5.804291 8 C s 280 -5.225237 11 C s
334 4.525585 13 C s 172 -4.156814 7 C s
417 3.586226 16 C py 37 -3.352352 2 C s
443 -3.139872 17 C px 388 -3.045876 15 C s
Vector 440 Occ=0.000000D+00 E= 3.986310D+00
MO Center= -8.7D-01, -2.1D+00, 4.7D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
456 -1.061411 17 C d -1 269 1.031634 10 C d 1
296 0.839247 11 C d 1 553 0.743712 25 H pz
267 -0.650972 10 C d -1 431 -0.617421 16 C d 1
348 0.602302 13 C d -1 451 0.474803 17 C d -1
264 -0.458595 10 C d 1 556 -0.446827 25 H pz
Vector 441 Occ=0.000000D+00 E= 4.005345D+00
MO Center= 3.1D-01, 1.9D+00, -1.5D-05, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 9.539535 2 C s 64 -8.123129 3 C s
172 -8.105929 7 C s 118 -7.697316 5 C s
91 7.123404 4 C s 145 6.850492 6 C s
442 -4.465152 17 C s 66 4.310898 3 C py
174 -4.289097 7 C py 38 4.165609 2 C px
Vector 442 Occ=0.000000D+00 E= 4.026572D+00
MO Center= 1.8D-01, -6.1D-01, 9.3D-05, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 8.587771 13 C s 253 8.339034 10 C s
442 -7.721906 17 C s 388 -6.609591 15 C s
280 -6.218470 11 C s 255 -5.787546 10 C py
415 5.343158 16 C s 282 4.718832 11 C py
172 4.242118 7 C s 174 -3.788149 7 C py
Vector 443 Occ=0.000000D+00 E= 4.045623D+00
MO Center= 6.2D-02, 1.6D+00, 7.3D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 5.263320 8 C s 39 -4.405900 2 C py
173 3.640832 7 C px 146 3.547135 6 C px
253 -3.226670 10 C s 255 -3.187708 10 C py
307 -2.968203 12 O s 419 -2.898018 16 C s
338 2.753548 13 C s 95 2.732797 4 C s
Vector 444 Occ=0.000000D+00 E= 4.047392D+00
MO Center= 8.0D-01, 4.2D+00, 1.3D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.831765 21 H pz 503 0.697502 20 H pz
516 -0.674066 21 H pz 506 -0.567322 20 H pz
523 0.376910 22 H pz 260 -0.349700 10 C pz
100 -0.340483 4 C d -1 152 -0.321124 6 C pz
287 0.316037 11 C pz 73 -0.290604 3 C d -1
Vector 445 Occ=0.000000D+00 E= 4.072967D+00
MO Center= -6.7D-03, 6.4D-01, -3.9D-06, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 4.939777 6 C s 37 4.203270 2 C s
174 -3.933356 7 C py 172 -3.760098 7 C s
95 -3.242144 4 C s 199 -2.819314 8 C s
281 2.805240 11 C px 442 2.765999 17 C s
255 2.747783 10 C py 444 2.707171 17 C py
Vector 446 Occ=0.000000D+00 E= 4.087096D+00
MO Center= 5.4D-01, 3.9D+00, 8.5D-05, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
503 0.856875 20 H pz 506 -0.790647 20 H pz
523 -0.588382 22 H pz 526 0.513987 22 H pz
513 -0.451741 21 H pz 78 0.425080 3 C d -1
516 0.412361 21 H pz 67 0.378240 3 C pz
73 -0.365281 3 C d -1 129 -0.329937 5 C d 1
Vector 447 Occ=0.000000D+00 E= 4.094984D+00
MO Center= -7.1D-01, 2.4D+00, -4.8D-05, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 9.904406 7 C s 64 8.794298 3 C s
145 -8.353418 6 C s 91 -7.597811 4 C s
118 5.984527 5 C s 37 -5.949279 2 C s
173 5.028494 7 C px 146 4.144437 6 C px
119 -3.631872 5 C px 38 -3.080015 2 C px
Vector 448 Occ=0.000000D+00 E= 4.096058D+00
MO Center= 7.0D-02, -4.2D+00, 2.9D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
543 0.998273 24 H pz 546 -0.848516 24 H pz
533 0.557588 23 H pz 424 0.434432 16 C d -1
536 -0.429801 23 H pz 429 -0.419322 16 C d -1
179 -0.319016 7 C pz 418 0.313921 16 C pz
449 -0.298683 17 C pz 206 0.276690 8 C pz
Vector 449 Occ=0.000000D+00 E= 4.098587D+00
MO Center= -5.1D-01, -1.1D+00, 3.3D-04, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 5.618721 16 C s 442 -4.842314 17 C s
253 4.485523 10 C s 91 4.300679 4 C s
64 -4.219333 3 C s 388 -3.735899 15 C s
443 -3.464461 17 C px 37 3.172830 2 C s
255 -3.176764 10 C py 118 -3.006261 5 C s
Vector 450 Occ=0.000000D+00 E= 4.120259D+00
MO Center= 2.0D+00, 3.1D+00, 2.3D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
523 0.920786 22 H pz 526 -0.854335 22 H pz
513 -0.651673 21 H pz 516 0.647959 21 H pz
152 -0.609870 6 C pz 179 0.602562 7 C pz
121 0.560417 5 C pz 94 -0.494051 4 C pz
134 -0.466587 5 C d 1 44 -0.400624 2 C pz
Vector 451 Occ=0.000000D+00 E= 4.124770D+00
MO Center= 2.1D-01, -1.8D-01, -2.7D-06, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 4.356295 5 C s 334 4.318466 13 C s
173 -3.584185 7 C px 388 -3.566251 15 C s
146 -3.530295 6 C px 172 -2.934560 7 C s
91 -2.712172 4 C s 253 -2.653499 10 C s
415 2.618971 16 C s 226 -2.462020 9 O s
Vector 452 Occ=0.000000D+00 E= 4.147810D+00
MO Center= 2.1D-01, -6.3D-01, 5.0D-05, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.129425 11 C px 280 -6.066015 11 C s
254 5.903932 10 C px 145 5.363745 6 C s
253 5.153082 10 C s 151 4.214441 6 C py
201 -4.168460 8 C py 173 -3.937107 7 C px
146 -3.741552 6 C px 95 -3.327679 4 C s
Vector 453 Occ=0.000000D+00 E= 4.154889D+00
MO Center= 1.2D+00, -4.1D+00, 9.6D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 1.013764 23 H pz 536 -0.925701 23 H pz
260 -0.609284 10 C pz 543 -0.577496 24 H pz
391 0.565606 15 C pz 546 0.561610 24 H pz
287 0.557588 11 C pz 341 -0.497675 13 C pz
418 -0.464523 16 C pz 449 0.456769 17 C pz
Vector 454 Occ=0.000000D+00 E= 4.174342D+00
MO Center= 4.3D-03, 2.3D-01, 1.0D-04, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 9.085722 11 C s 172 -6.624502 7 C s
253 -6.426480 10 C s 37 5.191342 2 C s
254 -5.124439 10 C px 281 -4.494800 11 C px
415 -4.420929 16 C s 388 3.805597 15 C s
334 -3.266938 13 C s 335 3.266949 13 C px
Vector 455 Occ=0.000000D+00 E= 4.181290D+00
MO Center= -1.7D-01, 2.3D-02, 5.5D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 -7.220014 11 C s 253 7.165641 10 C s
200 -5.182682 8 C px 254 4.752725 10 C px
199 -3.955015 8 C s 415 3.854610 16 C s
281 3.774860 11 C px 255 3.734409 10 C py
388 -3.458269 15 C s 95 -3.303821 4 C s
Vector 456 Occ=0.000000D+00 E= 4.203974D+00
MO Center= -4.7D-01, -3.6D-01, 1.2D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 4.507570 17 C s 253 -3.838587 10 C s
37 -2.985336 2 C s 91 -2.959469 4 C s
415 -2.894132 16 C s 64 2.774363 3 C s
281 -2.677086 11 C px 172 2.608937 7 C s
388 2.538087 15 C s 417 -2.464164 16 C py
Vector 457 Occ=0.000000D+00 E= 4.220046D+00
MO Center= 1.8D-01, 2.0D-01, 2.8D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 7.044713 11 C s 253 -5.472192 10 C s
334 -4.958648 13 C s 419 -4.719214 16 C s
254 -3.996716 10 C px 205 3.964876 8 C py
388 3.875170 15 C s 258 -3.639676 10 C px
68 3.509640 3 C s 415 -3.519606 16 C s
Vector 458 Occ=0.000000D+00 E= 4.241850D+00
MO Center= -2.8D-01, 6.7D-01, 2.2D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 12.733208 7 C s 145 -11.231808 6 C s
37 -6.392652 2 C s 118 6.164557 5 C s
91 -5.420382 4 C s 199 -4.966772 8 C s
253 4.769813 10 C s 64 4.716550 3 C s
442 -3.624845 17 C s 173 3.257510 7 C px
Vector 459 Occ=0.000000D+00 E= 4.252431D+00
MO Center= -6.7D-01, -1.2D+00, 4.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 4.105380 17 C s 199 -3.622636 8 C s
254 -2.511438 10 C px 255 2.464417 10 C py
282 -2.291395 11 C py 253 -2.214877 10 C s
334 -2.220883 13 C s 145 -2.194670 6 C s
172 2.154491 7 C s 388 2.124070 15 C s
Vector 460 Occ=0.000000D+00 E= 4.300136D+00
MO Center= 5.1D-01, -5.6D-01, 3.7D-05, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 6.112307 5 C s 145 -5.112755 6 C s
91 -4.754062 4 C s 334 -4.614470 13 C s
280 4.092847 11 C s 172 3.883453 7 C s
205 3.380579 8 C py 388 3.366078 15 C s
258 -3.193172 10 C px 64 2.754397 3 C s
Vector 461 Occ=0.000000D+00 E= 4.328142D+00
MO Center= -5.6D-03, 3.1D-01, -9.2D-06, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 5.060026 10 C s 199 -4.449415 8 C s
442 -4.372899 17 C s 334 3.902221 13 C s
280 -3.831741 11 C s 118 -3.552369 5 C s
205 -3.407446 8 C py 255 -2.922520 10 C py
91 2.756477 4 C s 388 -2.732756 15 C s
Vector 462 Occ=0.000000D+00 E= 4.344221D+00
MO Center= -1.1D+00, 2.2D+00, 1.7D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 6.345978 7 C s 199 -5.101760 8 C s
95 4.727116 4 C s 118 4.510188 5 C s
145 -3.719273 6 C s 69 -3.057688 3 C px
442 2.705872 17 C s 415 -2.640854 16 C s
37 -2.586494 2 C s 255 2.587832 10 C py
Vector 463 Occ=0.000000D+00 E= 4.350548D+00
MO Center= -6.7D-01, -4.0D-01, 1.6D-04, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 12.032181 10 C s 442 -8.336257 17 C s
280 -7.447093 11 C s 172 -6.135496 7 C s
37 3.838733 2 C s 334 3.704659 13 C s
145 3.604149 6 C s 178 -3.577859 7 C py
68 -3.332029 3 C s 415 3.338421 16 C s
Vector 464 Occ=0.000000D+00 E= 4.366700D+00
MO Center= -2.6D-01, -7.2D-02, 2.2D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.624658 2 C s 307 4.214020 12 O s
281 -3.995208 11 C px 280 -3.024695 11 C s
334 2.775169 13 C s 254 -2.641591 10 C px
286 -2.307339 11 C py 444 -2.155592 17 C py
469 -2.158031 18 O s 64 -2.144196 3 C s
Vector 465 Occ=0.000000D+00 E= 4.389226D+00
MO Center= 1.3D-01, -4.4D-01, 3.9D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.393164 3 C s 415 -4.583888 16 C s
118 4.007219 5 C s 37 -3.362465 2 C s
91 -3.175254 4 C s 95 3.031768 4 C s
145 -2.793118 6 C s 147 -2.795065 6 C py
420 -2.782514 16 C px 120 -2.537459 5 C py
Vector 466 Occ=0.000000D+00 E= 4.400679D+00
MO Center= -2.4D-01, 7.3D-01, 1.6D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.977683 4 C s 68 -3.793149 3 C s
64 3.749251 3 C s 120 -3.200893 5 C py
122 3.119630 5 C s 146 -2.700261 6 C px
199 2.632284 8 C s 258 2.583210 10 C px
145 -2.418317 6 C s 174 2.375710 7 C py
Vector 467 Occ=0.000000D+00 E= 4.422562D+00
MO Center= -5.2D-02, 1.7D+00, 1.7D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 6.981296 10 C s 118 -6.256323 5 C s
37 5.270930 2 C s 64 -4.912834 3 C s
91 4.847631 4 C s 442 -4.621827 17 C s
145 4.370261 6 C s 39 4.033051 2 C py
120 -3.847082 5 C py 65 3.589772 3 C px
Vector 468 Occ=0.000000D+00 E= 4.443203D+00
MO Center= 1.5D-01, -9.4D-01, 1.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.672975 6 C px 173 3.120020 7 C px
174 -2.511226 7 C py 37 2.228781 2 C s
39 -2.227371 2 C py 336 -2.228547 13 C py
254 -2.191910 10 C px 389 -2.178693 15 C px
338 -2.114108 13 C s 201 2.091244 8 C py
Vector 469 Occ=0.000000D+00 E= 4.463956D+00
MO Center= 3.6D-01, 1.6D+00, 1.4D-05, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 -5.589582 5 C s 39 5.228761 2 C py
145 5.068137 6 C s 68 -4.672077 3 C s
172 4.562618 7 C s 37 -4.467256 2 C s
173 -4.093577 7 C px 177 -3.802312 7 C px
253 -3.807451 10 C s 122 3.522610 5 C s
Vector 470 Occ=0.000000D+00 E= 4.482634D+00
MO Center= 2.8D-01, -1.7D+00, 1.2D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 -5.623809 16 C px 91 5.294027 4 C s
444 4.941188 17 C py 336 -4.298986 13 C py
389 -4.266877 15 C px 172 -4.183447 7 C s
254 3.504774 10 C px 118 -3.450869 5 C s
281 3.421504 11 C px 95 -3.123873 4 C s
Vector 471 Occ=0.000000D+00 E= 4.494016D+00
MO Center= 1.7D-01, -7.2D-01, 2.0D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 6.249703 7 C py 415 6.180563 16 C s
444 5.828151 17 C py 39 5.696504 2 C py
91 -5.622367 4 C s 254 5.449279 10 C px
37 -5.088139 2 C s 95 5.067348 4 C s
64 4.417115 3 C s 173 -4.395451 7 C px
Vector 472 Occ=0.000000D+00 E= 4.504353D+00
MO Center= 3.1D-01, 4.6D-01, 1.7D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 6.091399 7 C px 146 5.573913 6 C px
255 -5.290172 10 C py 442 -5.094707 17 C s
120 5.021466 5 C py 281 -4.951423 11 C px
254 -4.880430 10 C px 95 4.770341 4 C s
444 -4.659849 17 C py 280 4.494216 11 C s
Vector 473 Occ=0.000000D+00 E= 4.525960D+00
MO Center= 4.1D-02, -8.4D-01, 2.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 5.107353 7 C px 146 4.936441 6 C px
442 4.574360 17 C s 388 3.986613 15 C s
200 -3.900576 8 C px 255 3.660420 10 C py
120 3.544038 5 C py 444 3.558709 17 C py
174 -3.445788 7 C py 39 -3.268153 2 C py
Vector 474 Occ=0.000000D+00 E= 4.615425D+00
MO Center= 5.3D-01, -2.0D-01, 1.2D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 4.915244 15 C s 95 4.580633 4 C s
91 -3.464614 4 C s 185 -3.399933 7 C d -2
416 -2.634573 16 C px 149 -2.469289 6 C s
415 -2.420568 16 C s 54 2.385738 2 C d 2
150 -2.359191 6 C px 158 -2.301323 6 C d -2
Vector 475 Occ=0.000000D+00 E= 4.681544D+00
MO Center= 2.9D-01, 1.7D+00, -3.4D-05, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 4.871046 11 C s 415 -3.513274 16 C s
388 3.371158 15 C s 508 3.385208 21 H s
37 3.109786 2 C s 172 -3.066039 7 C s
145 2.980318 6 C s 253 -2.919721 10 C s
104 -2.777925 4 C d -2 254 -2.533010 10 C px
Vector 476 Occ=0.000000D+00 E= 4.702839D+00
MO Center= 4.1D-01, -1.4D+00, 6.5D-05, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 4.021691 6 C s 173 -3.731925 7 C px
146 -3.710466 6 C px 172 -3.540526 7 C s
280 2.963414 11 C s 415 -2.797262 16 C s
151 2.456491 6 C py 286 2.420689 11 C py
351 2.370981 13 C d 2 91 2.314000 4 C s
Vector 477 Occ=0.000000D+00 E= 4.821196D+00
MO Center= 5.7D-01, 9.5D-01, 6.0D-05, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 3.859846 10 C s 388 -3.841100 15 C s
307 -2.598762 12 O s 91 -2.447011 4 C s
95 2.451970 4 C s 151 -2.324822 6 C py
172 2.220149 7 C s 280 -2.229596 11 C s
281 2.087738 11 C px 97 -2.038730 4 C py
Vector 478 Occ=0.000000D+00 E= 4.858240D+00
MO Center= 2.3D-02, 2.2D+00, -1.1D-05, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.451261 3 C s 118 -3.308166 5 C s
498 -2.816111 20 H s 253 2.618841 10 C s
151 2.597820 6 C py 280 -2.442840 11 C s
286 2.168785 11 C py 178 2.037051 7 C py
257 2.034499 10 C s 176 -1.943272 7 C s
Vector 479 Occ=0.000000D+00 E= 4.896468D+00
MO Center= 1.6D-02, -1.9D+00, 1.8D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 4.196593 16 C s 538 -3.165278 24 H s
307 2.836458 12 O s 432 -2.201799 16 C d 2
176 2.042335 7 C s 419 1.894322 16 C s
428 1.903207 16 C d -2 266 -1.819522 10 C d -2
95 1.750188 4 C s 443 -1.731837 17 C px
Vector 480 Occ=0.000000D+00 E= 4.954816D+00
MO Center= 6.9D-01, 6.0D-01, 7.0D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 5.580935 11 C py 176 -4.810316 7 C s
257 4.832169 10 C s 95 4.347417 4 C s
149 -4.231446 6 C s 151 4.129447 6 C py
41 -3.759764 2 C s 205 2.768943 8 C py
177 2.738940 7 C px 43 -2.714132 2 C py
Vector 481 Occ=0.000000D+00 E= 5.087871D+00
MO Center= 5.6D-01, -1.7D+00, 1.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 2.742682 7 C s 419 2.433810 16 C s
286 -2.389274 11 C py 199 2.178592 8 C s
393 2.042889 15 C px 340 1.973519 13 C py
95 1.947948 4 C s 284 -1.933294 11 C s
338 -1.924283 13 C s 37 -1.829478 2 C s
Vector 482 Occ=0.000000D+00 E= 5.141122D+00
MO Center= -1.7D+00, 2.2D+00, -4.7D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.425921 1 O pz 5 -1.138541 1 O pz
44 -1.126313 2 C pz 13 -1.035636 1 O pz
179 0.788941 7 C pz 306 -0.685840 12 O pz
17 0.614602 1 O pz 310 0.564505 12 O pz
302 0.544098 12 O pz 71 0.508050 3 C pz
Vector 483 Occ=0.000000D+00 E= 5.159927D+00
MO Center= 8.3D-01, 6.1D-01, -3.0D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 1.426038 12 O pz 302 -1.122037 12 O pz
179 1.102965 7 C pz 310 -1.098618 12 O pz
152 -0.891201 6 C pz 44 -0.741263 2 C pz
9 0.707379 1 O pz 314 0.681617 12 O pz
5 -0.560842 1 O pz 287 -0.518482 11 C pz
Vector 484 Occ=0.000000D+00 E= 5.180070D+00
MO Center= 5.1D-01, 3.5D+00, 1.1D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.774362 3 C s 70 1.768341 3 C py
115 1.740245 5 C px 69 -1.669607 3 C px
95 1.582099 4 C s 145 -1.542070 6 C s
123 -1.531862 5 C px 61 1.412283 3 C px
88 1.395042 4 C px 500 -1.381019 20 H s
Vector 485 Occ=0.000000D+00 E= 5.182988D+00
MO Center= -2.2D+00, -2.6D+00, 6.7D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
468 1.558845 18 O pz 449 -1.296956 17 C pz
464 -1.244826 18 O pz 260 1.206496 10 C pz
472 -1.121800 18 O pz 476 0.652324 18 O pz
422 0.575890 16 C pz 287 -0.401213 11 C pz
445 0.391018 17 C pz 256 -0.362946 10 C pz
Vector 486 Occ=0.000000D+00 E= 5.191846D+00
MO Center= 6.1D-01, 3.4D-01, 1.5D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 2.217862 10 C px 91 -1.863166 4 C s
393 1.804935 15 C px 340 1.756590 13 C py
149 -1.668499 6 C s 170 1.623691 7 C py
444 1.625898 17 C py 197 1.585496 8 C py
280 -1.589725 11 C s 281 1.586983 11 C px
Vector 487 Occ=0.000000D+00 E= 5.233831D+00
MO Center= -2.4D+00, 5.3D-02, 2.5D-04, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.600635 9 O pz 221 -1.274478 9 O pz
206 -1.109250 8 C pz 229 -1.108353 9 O pz
233 0.744664 9 O pz 179 0.569686 7 C pz
260 0.436661 10 C pz 202 0.382538 8 C pz
175 -0.271670 7 C pz 256 -0.270198 10 C pz
Vector 488 Occ=0.000000D+00 E= 5.233942D+00
MO Center= 1.3D+00, 1.4D+00, 1.9D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 4.591758 4 C s 118 3.988168 5 C s
91 -3.597984 4 C s 64 2.503825 3 C s
147 -1.952043 6 C py 393 -1.832881 15 C px
420 -1.815922 16 C px 392 1.741022 15 C s
151 -1.670623 6 C py 43 -1.627030 2 C py
Vector 489 Occ=0.000000D+00 E= 5.251400D+00
MO Center= 5.6D-01, -2.2D+00, 1.7D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 3.132007 5 C s 176 2.419535 7 C s
257 -2.277646 10 C s 415 -2.193839 16 C s
91 -2.057054 4 C s 388 1.905628 15 C s
64 1.835667 3 C s 147 -1.793337 6 C py
421 1.598863 16 C py 205 -1.555019 8 C py
Vector 490 Occ=0.000000D+00 E= 5.298089D+00
MO Center= 3.0D+00, -1.9D+00, -4.1D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
341 1.569791 13 C pz 360 -1.561698 14 O pz
287 -1.408793 11 C pz 356 1.244519 14 O pz
364 1.081408 14 O pz 260 0.908770 10 C pz
395 -0.824466 15 C pz 368 -0.759526 14 O pz
449 -0.651516 17 C pz 422 0.558207 16 C pz
Vector 491 Occ=0.000000D+00 E= 5.352403D+00
MO Center= 4.8D-01, -1.1D+00, 7.1D-05, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 2.704450 17 C py 266 -2.059930 10 C d -2
412 -2.032643 16 C px 385 -1.749737 15 C px
251 1.728978 10 C py 332 -1.542079 13 C py
116 1.528745 5 C py 293 -1.529349 11 C d -2
455 1.404736 17 C d -2 282 1.373038 11 C py
Vector 492 Occ=0.000000D+00 E= 5.394108D+00
MO Center= 6.5D-02, 1.5D+00, 1.3D-05, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.806520 2 C py 116 -2.299658 5 C py
185 -2.058959 7 C d -2 61 2.036419 3 C px
201 2.006568 8 C py 88 1.969112 4 C px
170 1.803783 7 C py 440 1.746836 17 C py
158 -1.616527 6 C d -2 50 1.476176 2 C d -2
Vector 493 Occ=0.000000D+00 E= 5.564836D+00
MO Center= 1.2D+00, -1.2D+00, -1.8D-04, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 3.769942 10 C py 145 -3.381472 6 C s
282 -3.316096 11 C py 419 2.958355 16 C s
336 -2.906270 13 C py 118 2.854109 5 C s
280 2.833175 11 C s 338 -2.804431 13 C s
201 2.765555 8 C py 199 -2.661301 8 C s
Vector 494 Occ=0.000000D+00 E= 5.662616D+00
MO Center= -8.0D-01, 2.0D-01, -8.1D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 5.842621 7 C px 201 5.795331 8 C py
254 -5.213897 10 C px 146 4.476618 6 C px
280 3.967395 11 C s 281 -3.946836 11 C px
145 -3.523542 6 C s 336 2.569735 13 C py
189 2.496599 7 C d 2 174 2.336169 7 C py
Vector 495 Occ=0.000000D+00 E= 5.752963D+00
MO Center= -1.4D+00, 3.4D-01, -8.3D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 6.516269 4 C s 254 -3.846824 10 C px
281 -3.852405 11 C px 43 -3.721473 2 C py
444 -3.053152 17 C py 336 2.929093 13 C py
174 2.875226 7 C py 393 -2.831921 15 C px
420 -2.831403 16 C px 37 -2.791541 2 C s
Vector 496 Occ=0.000000D+00 E= 5.793622D+00
MO Center= 8.6D-01, -1.3D-01, -1.7D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.383920 11 C px 254 3.328780 10 C px
307 -3.232591 12 O s 336 -2.858033 13 C py
253 2.144950 10 C s 95 2.081988 4 C s
146 2.085328 6 C px 444 2.018743 17 C py
270 1.686656 10 C d 2 297 -1.666879 11 C d 2
Vector 497 Occ=0.000000D+00 E= 5.813147D+00
MO Center= -2.2D+00, -7.6D-01, 2.3D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
469 2.688302 18 O s 255 -2.434359 10 C py
442 -2.267086 17 C s 10 -1.980782 1 O s
16 -1.701639 1 O py 232 -1.709152 9 O py
475 -1.650211 18 O py 286 -1.616936 11 C py
259 -1.543120 10 C py 37 1.484102 2 C s
Vector 498 Occ=0.000000D+00 E= 6.192784D+00
MO Center= 1.7D+00, -1.4D+00, -2.2D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 3.465061 14 O s 286 -2.413772 11 C py
95 -2.170479 4 C s 331 -1.960070 13 C px
358 -1.664462 14 O px 149 1.587231 6 C s
254 1.582498 10 C px 351 -1.517424 13 C d 2
281 1.499404 11 C px 307 -1.500318 12 O s
Vector 499 Occ=0.000000D+00 E= 6.277707D+00
MO Center= -2.0D+00, 5.3D-01, 1.2D-05, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -2.752508 9 O s 95 2.657529 4 C s
199 2.437452 8 C s 196 -1.932215 8 C px
43 -1.791222 2 C py 281 -1.430559 11 C px
223 -1.383414 9 O px 253 -1.291823 10 C s
203 -1.226240 8 C s 307 1.224947 12 O s
Vector 500 Occ=0.000000D+00 E= 6.295626D+00
MO Center= -1.1D+00, 3.6D-01, -1.1D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.582256 9 O s 173 -2.261436 7 C px
54 2.182734 2 C d 2 37 -2.162631 2 C s
39 1.950177 2 C py 361 -1.939855 14 O s
176 -1.889953 7 C s 185 -1.898003 7 C d -2
254 1.836010 10 C px 200 1.705503 8 C px
Vector 501 Occ=0.000000D+00 E= 6.313523D+00
MO Center= -1.7D+00, -1.4D+00, 3.4D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 3.951994 9 O s 442 -3.954889 17 C s
255 -3.516062 10 C py 200 3.046066 8 C px
459 2.563626 17 C d 2 444 -2.436626 17 C py
266 2.303069 10 C d -2 196 2.184139 8 C px
254 -2.046411 10 C px 174 1.940295 7 C py
Vector 502 Occ=0.000000D+00 E= 6.373594D+00
MO Center= 8.6D-01, 2.6D-01, -2.3D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 -3.212559 7 C py 37 2.978888 2 C s
118 -2.758329 5 C s 255 -2.474376 10 C py
147 2.324289 6 C py 39 -2.076020 2 C py
442 -2.071759 17 C s 172 -1.986642 7 C s
282 1.936061 11 C py 173 1.920061 7 C px
Vector 503 Occ=0.000000D+00 E= 6.967450D+00
MO Center= -2.4D+00, 7.4D-02, 1.1D-04, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 1.107715 9 O d -1 240 -0.583133 9 O d -1
179 0.428800 7 C pz 260 -0.427464 10 C pz
213 0.306785 8 C d -1 449 0.308069 17 C pz
44 -0.299620 2 C pz 287 0.238354 11 C pz
152 -0.227722 6 C pz 316 -0.151854 12 O d -1
Vector 504 Occ=0.000000D+00 E= 6.993570D+00
MO Center= -2.3D+00, 2.6D+00, -5.0D-04, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.111337 1 O d -1 24 -0.682355 1 O d -1
51 0.301481 2 C d -1 496 0.255822 19 H pz
318 -0.242927 12 O d 1 13 -0.208973 1 O pz
179 -0.194432 7 C pz 323 0.144928 12 O d 1
80 -0.139565 3 C d 1 44 0.124609 2 C pz
Vector 505 Occ=0.000000D+00 E= 7.023110D+00
MO Center= 9.2D-01, -2.2D+00, 1.2D-05, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 0.856067 14 O d -1 478 0.714655 18 O d -1
375 -0.441557 14 O d -1 483 -0.432179 18 O d -1
348 0.220762 13 C d -1 556 -0.168014 25 H pz
456 0.144342 17 C d -1 372 0.129223 14 O d 1
472 0.128745 18 O pz 260 0.125016 10 C pz
Vector 506 Occ=0.000000D+00 E= 7.035785D+00
MO Center= 4.0D-01, -1.6D+00, 6.5D-05, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 0.732994 18 O d -1 370 -0.663666 14 O d -1
318 0.533659 12 O d 1 483 -0.449803 18 O d -1
375 0.348297 14 O d -1 323 -0.337084 12 O d 1
348 -0.208046 13 C d -1 456 0.206851 17 C d -1
310 -0.200199 12 O pz 159 -0.192329 6 C d -1
Vector 507 Occ=0.000000D+00 E= 7.054300D+00
MO Center= -2.4D+00, 2.5D+00, -4.8D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.121654 1 O d 1 26 -0.745962 1 O d 1
53 -0.438764 2 C d 1 13 0.343871 1 O pz
186 -0.163796 7 C d -1 179 0.159991 7 C pz
316 0.151084 12 O d -1 188 0.146240 7 C d 1
78 0.144920 3 C d -1 260 0.140552 10 C pz
Vector 508 Occ=0.000000D+00 E= 7.063190D+00
MO Center= 8.2D-01, -3.7D-01, -1.3D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 0.934405 12 O d 1 323 -0.609644 12 O d 1
478 -0.460658 18 O d -1 310 -0.379335 12 O pz
294 0.299539 11 C d -1 483 0.291226 18 O d -1
159 -0.280070 6 C d -1 370 0.255745 14 O d -1
372 0.235644 14 O d 1 267 -0.221698 10 C d -1
Vector 509 Occ=0.000000D+00 E= 7.078172D+00
MO Center= -2.4D+00, 8.2D-02, 1.1D-04, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 2.886840 4 C s 199 -2.754364 8 C s
200 -2.394117 8 C px 37 2.330747 2 C s
253 2.300466 10 C s 442 1.926627 17 C s
174 -1.885094 7 C py 255 1.757912 10 C py
172 1.729913 7 C s 226 -1.454147 9 O s
Vector 510 Occ=0.000000D+00 E= 7.089401D+00
MO Center= -2.2D+00, -2.5D+00, 6.8D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
480 1.121712 18 O d 1 485 -0.734723 18 O d 1
458 -0.427857 17 C d 1 472 0.331783 18 O pz
316 -0.185124 12 O d -1 260 0.158179 10 C pz
478 -0.158445 18 O d -1 269 0.149741 10 C d 1
429 -0.148130 16 C d -1 267 0.135642 10 C d -1
Vector 511 Occ=0.000000D+00 E= 7.130705D+00
MO Center= 3.1D+00, -1.9D+00, -4.4D-04, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 5.464623 11 C s 253 -4.010585 10 C s
388 3.802054 15 C s 254 -3.358044 10 C px
415 -3.175593 16 C s 281 -2.784949 11 C px
335 2.454800 13 C px 361 -1.938594 14 O s
443 1.748263 17 C px 334 -1.618497 13 C s
Vector 512 Occ=0.000000D+00 E= 7.177431D+00
MO Center= 1.6D+00, -1.2D-01, -2.6D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 1.040186 12 O d -1 321 -0.778930 12 O d -1
372 -0.380134 14 O d 1 161 -0.361699 6 C d 1
296 0.322307 11 C d 1 269 0.248254 10 C d 1
188 -0.245117 7 C d 1 377 0.240205 14 O d 1
159 -0.230685 6 C d -1 213 0.215840 8 C d -1
Vector 513 Occ=0.000000D+00 E= 7.217934D+00
MO Center= -2.3D+00, 3.8D-02, 1.0D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 1.133811 9 O d 1 242 -0.842170 9 O d 1
215 -0.616173 8 C d 1 229 0.532979 9 O pz
267 -0.297604 10 C d -1 186 0.294889 7 C d -1
318 0.195934 12 O d 1 198 -0.184451 8 C pz
269 0.171865 10 C d 1 456 -0.168500 17 C d -1
Vector 514 Occ=0.000000D+00 E= 7.251834D+00
MO Center= 1.6D+00, 1.3D-01, -2.7D-04, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 6.524012 6 C s 280 5.494156 11 C s
172 -4.644778 7 C s 253 -3.966132 10 C s
173 -2.551607 7 C px 146 -2.331229 6 C px
118 -2.083736 5 C s 91 1.951135 4 C s
254 -1.874099 10 C px 307 -1.687484 12 O s
Vector 515 Occ=0.000000D+00 E= 7.279308D+00
MO Center= -2.4D+00, 2.6D+00, -4.9D-04, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.857969 2 C s 172 -4.017639 7 C s
64 -3.768100 3 C s 10 -3.666959 1 O s
118 -2.419108 5 C s 145 2.151965 6 C s
95 2.138395 4 C s 91 2.106913 4 C s
205 1.767967 8 C py 488 1.623065 19 H s
Vector 516 Occ=0.000000D+00 E= 7.282906D+00
MO Center= 2.9D+00, -1.7D+00, -4.0D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 1.063766 14 O d 1 377 -0.779570 14 O d 1
350 -0.567927 13 C d 1 364 -0.469652 14 O pz
316 0.417986 12 O d -1 321 -0.352191 12 O d -1
294 -0.306663 11 C d -1 296 0.230446 11 C d 1
267 0.190418 10 C d -1 333 0.182967 13 C pz
Vector 517 Occ=0.000000D+00 E= 7.321759D+00
MO Center= -2.2D+00, -2.5D+00, 6.6D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 6.475702 17 C s 469 -3.547502 18 O s
253 -3.431279 10 C s 415 -3.313866 16 C s
205 -1.835751 8 C py 548 1.625805 25 H s
470 -1.611991 18 O px 37 -1.563100 2 C s
419 1.506408 16 C s 473 -1.442564 18 O s
Vector 518 Occ=0.000000D+00 E= 7.415700D+00
MO Center= -2.4D+00, 3.9D-01, 2.8D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 5.438496 8 C s 226 -3.042897 9 O s
227 -1.993711 9 O px 230 -1.959262 9 O s
253 -1.609607 10 C s 172 -1.524145 7 C s
442 -1.273148 17 C s 37 -1.132669 2 C s
216 1.050324 8 C d 2 255 -1.038010 10 C py
Vector 519 Occ=0.000000D+00 E= 7.438025D+00
MO Center= -2.2D+00, 1.2D+00, -2.1D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.110730 8 C s 95 -1.363693 4 C s
174 1.367060 7 C py 50 1.284053 2 C d -2
173 1.229011 7 C px 12 1.080499 1 O py
14 -1.039294 1 O s 18 -0.936838 1 O d -2
38 -0.929294 2 C px 23 0.909349 1 O d -2
Vector 520 Occ=0.000000D+00 E= 7.457014D+00
MO Center= -1.0D+00, -1.2D+00, 1.4D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 3.556903 8 C s 255 -1.627209 10 C py
172 -1.578497 7 C s 95 -1.420185 4 C s
334 1.285368 13 C s 254 1.248519 10 C px
253 -1.143265 10 C s 145 1.127153 6 C s
392 -1.016362 15 C s 455 -0.968065 17 C d -2
Vector 521 Occ=0.000000D+00 E= 7.495293D+00
MO Center= 1.6D+00, -1.5D+00, -2.8D-04, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 6.206473 13 C s 442 -3.184389 17 C s
361 -3.092610 14 O s 388 -2.139021 15 C s
255 -1.953714 10 C py 415 1.960856 16 C s
362 1.940142 14 O px 365 -1.571282 14 O s
281 -1.305034 11 C px 280 -1.256404 11 C s
Vector 522 Occ=0.000000D+00 E= 7.500520D+00
MO Center= -1.0D+00, -6.7D-01, 3.2D-05, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 2.971592 13 C s 173 -1.980245 7 C px
212 1.512148 8 C d -2 95 1.476772 4 C s
361 -1.470831 14 O s 145 1.256187 6 C s
286 1.216041 11 C py 254 1.208842 10 C px
41 -1.170623 2 C s 201 -1.136900 8 C py
Vector 523 Occ=0.000000D+00 E= 7.520152D+00
MO Center= 1.6D+00, -1.8D+00, -1.7D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 1.946056 6 C s 151 -1.698755 6 C py
340 -1.546534 13 C py 420 -1.539977 16 C px
347 1.429268 13 C d -2 419 -1.347445 16 C s
446 -1.339822 17 C s 393 -1.253006 15 C px
338 1.191392 13 C s 334 -1.159844 13 C s
Vector 524 Occ=0.000000D+00 E= 7.615864D+00
MO Center= -2.4D+00, 2.6D+00, -4.9D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
488 -2.351794 19 H s 64 2.313073 3 C s
39 -2.060527 2 C py 145 -1.940093 6 C s
12 1.891164 1 O py 419 1.777796 16 C s
38 -1.764903 2 C px 14 -1.703268 1 O s
338 -1.687464 13 C s 11 -1.647891 1 O px
Vector 525 Occ=0.000000D+00 E= 7.659993D+00
MO Center= -2.3D+00, -2.5D+00, 6.7D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.090511 4 C s 280 2.513621 11 C s
254 -2.275652 10 C px 548 2.263511 25 H s
415 -2.235382 16 C s 444 -2.029591 17 C py
443 1.999696 17 C px 471 1.966293 18 O py
420 -1.850847 16 C px 473 1.821659 18 O s
Vector 526 Occ=0.000000D+00 E= 7.733126D+00
MO Center= 1.5D+00, 1.1D-01, -2.5D-04, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 4.229183 11 C s 253 -3.452237 10 C s
254 -3.365374 10 C px 281 -3.274802 11 C px
145 3.125885 6 C s 307 -2.531410 12 O s
309 -1.656575 12 O py 158 -1.538846 6 C d -2
297 1.506609 11 C d 2 185 -1.394071 7 C d -2
Vector 527 Occ=0.000000D+00 E= 7.783679D+00
MO Center= 1.6D+00, 8.5D-02, -2.7D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 4.267796 6 C px 281 -4.166579 11 C px
173 3.963911 7 C px 309 -3.714081 12 O py
254 -3.593654 10 C px 201 2.871592 8 C py
172 2.759927 7 C s 145 -2.200040 6 C s
282 -2.144215 11 C py 253 -1.968268 10 C s
Vector 528 Occ=0.000000D+00 E= 2.377150D+01
MO Center= 4.3D-01, 1.3D+00, 1.8D-05, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.063917 8 C s 253 -1.542346 10 C s
172 -1.526621 7 C s 340 1.019824 13 C py
338 -0.988113 13 C s 419 0.925305 16 C s
83 -0.904334 4 C s 122 -0.881184 5 C s
393 0.843999 15 C px 82 0.831168 4 C s
Vector 529 Occ=0.000000D+00 E= 2.393762D+01
MO Center= 2.9D-01, -1.0D+00, 1.3D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -1.924186 11 C py 176 1.911851 7 C s
257 -1.704204 10 C s 151 -1.606240 6 C py
41 1.484950 2 C s 338 -1.102661 13 C s
380 -1.012590 15 C s 254 0.997241 10 C px
149 0.985956 6 C s 407 -0.956969 16 C s
Vector 530 Occ=0.000000D+00 E= 2.409888D+01
MO Center= -3.8D-01, 8.7D-01, -2.6D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 1.322364 8 C px 164 -1.145373 7 C s
255 -1.092485 10 C py 191 1.046046 8 C s
163 1.040682 7 C s 442 -1.004573 17 C s
226 0.999166 9 O s 190 -0.947420 8 C s
29 0.843120 2 C s 174 0.798559 7 C py
Vector 531 Occ=0.000000D+00 E= 2.414108D+01
MO Center= 4.0D-01, 2.9D+00, -5.5D-07, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.478969 3 C s 55 -1.341113 3 C s
145 1.132799 6 C s 110 -1.102174 5 C s
109 0.999429 5 C s 137 0.970250 6 C s
136 -0.877574 6 C s 254 0.831360 10 C px
173 -0.769207 7 C px 281 0.717571 11 C px
Vector 532 Occ=0.000000D+00 E= 2.416947D+01
MO Center= 1.1D-01, -1.8D-01, 9.7D-05, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.125862 2 C s 176 1.070382 7 C s
257 -1.016396 10 C s 83 -0.971156 4 C s
434 -0.974668 17 C s 245 0.967406 10 C s
380 0.885895 15 C s 82 0.879111 4 C s
433 0.882077 17 C s 244 -0.877124 10 C s
Vector 533 Occ=0.000000D+00 E= 2.418898D+01
MO Center= 9.7D-01, -1.7D+00, -3.1D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 1.624549 11 C s 326 -1.460676 13 C s
325 1.321601 13 C s 272 1.159557 11 C s
271 -1.048563 11 C s 254 -0.963995 10 C px
335 0.878723 13 C px 253 -0.784786 10 C s
146 0.756933 6 C px 434 -0.760622 17 C s
Vector 534 Occ=0.000000D+00 E= 2.421546D+01
MO Center= 6.7D-01, 1.5D+00, 6.2D-05, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.197864 4 C s 83 1.049879 4 C s
110 -1.049957 5 C s 82 -0.949305 4 C s
109 0.950140 5 C s 56 -0.741276 3 C s
137 0.740218 6 C s 173 -0.734161 7 C px
119 0.720823 5 C px 253 0.724261 10 C s
Vector 535 Occ=0.000000D+00 E= 2.425457D+01
MO Center= 4.2D-01, -1.8D+00, 1.0D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
380 1.231596 15 C s 407 -1.165938 16 C s
379 -1.114514 15 C s 406 1.054512 16 C s
335 0.920124 13 C px 282 -0.877946 11 C py
255 0.791826 10 C py 443 0.785673 17 C px
174 0.774020 7 C py 245 -0.761472 10 C s
Vector 536 Occ=0.000000D+00 E= 2.427855D+01
MO Center= 1.2D-01, 1.5D-01, 6.0D-05, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 1.781430 8 C s 164 -1.069954 7 C s
407 1.030133 16 C s 163 0.963328 7 C s
172 -0.941688 7 C s 406 -0.929746 16 C s
255 -0.921165 10 C py 83 0.812541 4 C s
56 0.727988 3 C s 82 -0.731205 4 C s
Vector 537 Occ=0.000000D+00 E= 2.435155D+01
MO Center= 1.3D-01, 1.7D+00, -4.6D-05, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.361128 2 C s 28 -1.218370 2 C s
110 -1.170608 5 C s 109 1.051371 5 C s
33 -0.908904 2 C s 137 -0.880847 6 C s
281 -0.876929 11 C px 136 0.788771 6 C s
114 0.751594 5 C s 95 -0.727247 4 C s
Vector 538 Occ=0.000000D+00 E= 2.440086D+01
MO Center= 2.2D-01, -1.3D+00, 7.4D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 1.175055 17 C s 176 1.121553 7 C s
245 1.094082 10 C s 326 -1.073833 13 C s
257 -1.065158 10 C s 433 -1.052205 17 C s
244 -0.981124 10 C s 325 0.962481 13 C s
205 -0.947410 8 C py 438 -0.783115 17 C s
Vector 539 Occ=0.000000D+00 E= 2.443597D+01
MO Center= 2.8D-01, -3.2D-01, -5.2D-05, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.512648 4 C s 272 1.332715 11 C s
280 1.216790 11 C s 271 -1.191751 11 C s
174 -1.069094 7 C py 146 1.027360 6 C px
191 -0.996353 8 C s 205 -0.997494 8 C py
254 -0.969285 10 C px 164 -0.926471 7 C s
Vector 540 Occ=0.000000D+00 E= 2.447932D+01
MO Center= -3.8D-01, -4.3D-01, 2.5D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 1.566683 8 C s 190 -1.396045 8 C s
255 -1.266387 10 C py 145 -1.139117 6 C s
281 -1.088324 11 C px 195 -1.060044 8 C s
266 -0.945541 10 C d -2 442 -0.937781 17 C s
307 0.830482 12 O s 245 0.819985 10 C s
Vector 541 Occ=0.000000D+00 E= 5.014926D+01
MO Center= -2.4D+00, 2.7D+00, -5.1D-04, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -2.341058 1 O s 1 2.236384 1 O s
38 -1.453993 2 C px 145 -1.240155 6 C s
10 -1.179300 1 O s 173 1.069954 7 C px
64 1.009338 3 C s 91 -0.990344 4 C s
174 0.936614 7 C py 199 0.743460 8 C s
Vector 542 Occ=0.000000D+00 E= 5.018646D+01
MO Center= -2.2D+00, -2.5D+00, 6.5D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
461 -2.270294 18 O s 460 2.169096 18 O s
443 -1.398232 17 C px 469 -1.139836 18 O s
280 -1.085044 11 C s 255 -0.950514 10 C py
415 0.934647 16 C s 254 0.909989 10 C px
388 -0.881693 15 C s 199 0.738136 8 C s
Vector 543 Occ=0.000000D+00 E= 5.021797D+01
MO Center= 4.9D-01, -2.1D-02, -1.4D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 -1.937662 12 O s 298 1.847984 12 O s
199 1.550906 8 C s 307 -1.325182 12 O s
218 -1.163705 9 O s 217 1.112421 9 O s
311 -1.057996 12 O s 254 0.870042 10 C px
147 -0.849456 6 C py 281 0.693348 11 C px
Vector 544 Occ=0.000000D+00 E= 5.029969D+01
MO Center= 8.9D-01, -1.1D+00, -2.0D-04, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 1.810541 11 C s 353 -1.746485 14 O s
352 1.669024 14 O s 253 -1.595586 10 C s
200 1.433358 8 C px 218 1.427118 9 O s
217 -1.361590 9 O s 335 1.153390 13 C px
174 1.096351 7 C py 388 1.024669 15 C s
Vector 545 Occ=0.000000D+00 E= 5.031703D+01
MO Center= 8.2D-01, -7.3D-01, -2.1D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 1.496678 14 O s 352 -1.429731 14 O s
218 1.388417 9 O s 217 -1.324155 9 O s
200 1.303978 8 C px 255 -1.288198 10 C py
145 1.186803 6 C s 299 -1.171523 12 O s
298 1.114738 12 O s 282 1.061846 11 C py
center of mass
--------------
x = 0.00044503 y = -0.02477465 z = 0.00000896
moments of inertia (a.u.)
------------------
4986.504733257218 442.918616470368 0.168701633301
442.918616470368 2498.836164039044 0.231509916818
0.168701633301 0.231509916818 7485.340718592356
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -1.619957 -0.739256 -0.739256 -0.141445
1 0 1 0 2.553722 1.354904 1.354904 -0.156087
1 0 0 1 0.001061 -0.001238 -0.001238 0.003537
2 2 0 0 -109.851421 -704.977319 -704.977319 1300.103218
2 1 1 0 11.160689 112.961548 112.961548 -214.762408
2 1 0 1 -0.000219 0.044868 0.044868 -0.089954
2 0 2 0 -79.356351 -1388.366611 -1388.366611 2697.376870
2 0 1 1 -0.002639 0.061323 0.061323 -0.125285
2 0 0 2 -80.723449 -40.361749 -40.361749 0.000050
Line search:
step= 1.00 grad=-1.1D-03 hess= 4.8D-04 energy= -876.028283 mode=downhill
new step= 1.10 predicted energy= -876.028288
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 2
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -2.45368736 2.73367641 -0.00051110
2 C 6.0000 -1.09296790 2.63476656 -0.00019790
3 C 6.0000 -0.32498132 3.79489624 0.00000034
4 C 6.0000 1.06933076 3.72019295 0.00019292
5 C 6.0000 1.70259821 2.49729688 0.00010655
6 C 6.0000 0.92446247 1.33033943 -0.00009982
7 C 6.0000 -0.48207792 1.35509813 -0.00016025
8 C 6.0000 -1.23915792 0.07133978 0.00002156
9 O 8.0000 -2.46239427 0.05631810 0.00011424
10 C 6.0000 -0.40792626 -1.15113939 0.00011258
11 C 6.0000 0.99730428 -1.04104213 -0.00011560
12 O 8.0000 1.61629353 0.18719176 -0.00026297
13 C 6.0000 1.93595538 -2.14655004 -0.00019500
14 O 8.0000 3.18946074 -1.98410782 -0.00043941
15 C 6.0000 1.27665630 -3.40890560 0.00004146
16 C 6.0000 -0.10898090 -3.54139532 0.00032167
17 C 6.0000 -0.96306549 -2.45179792 0.00039928
18 O 8.0000 -2.34068459 -2.63344640 0.00069737
19 H 1.0000 -2.67705442 3.66973634 0.00006700
20 H 1.0000 -0.82242218 4.75829693 -0.00003573
21 H 1.0000 1.65311319 4.63161959 0.00038102
22 H 1.0000 2.77766449 2.40043413 0.00018187
23 H 1.0000 1.91164938 -4.28626574 -0.00001442
24 H 1.0000 -0.55209005 -4.53553716 0.00047414
25 H 1.0000 -2.48588915 -3.58414489 0.00154680
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 1253.1546375202
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1516055371 -0.1704666445 0.0036895812
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 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
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 25
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
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: 556
number of shells: 240
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 21.0 434
C 0.70 49 21.0 434
H 0.35 45 22.0 434
Grid pruning is: on
Number of quadrature shells: 1197
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 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.90905E-08
Largest S eigenvalue : 9.04892E-06
!! The overlap matrix has 11 vectors deemed linearly dependent with
eigenvalues:
5.91D-08 1.98D-07 2.69D-07 3.18D-07 1.14D-06 1.19D-06 2.42D-06 3.18D-06
3.73D-06 4.30D-06 9.05D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Time after variat. SCF: 1692.0
Time prior to 1st pass: 1692.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.08 62080388
Stack Space remaining (MW): 62.26 62255468
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -876.0282835543 -2.13D+03 4.18D-05 3.55D-05 1711.8
d= 0,ls=0.0,diis 2 -876.0282873576 -3.80D-06 5.27D-06 1.92D-06 1727.9
d= 0,ls=0.0,diis 3 -876.0282870976 2.60D-07 3.19D-06 4.14D-06 1743.9
Total DFT energy = -876.028287097591
One electron energy = -3701.246389319708
Coulomb energy = 1688.620848246807
Exchange-Corr. energy = -116.557383544920
Nuclear repulsion energy = 1253.154637520229
Numeric. integr. density = 125.999979048590
Total iterative time = 52.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.906125D+01
MO Center= -2.5D+00, 2.7D+00, -5.1D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551327 1 O s 2 0.469583 1 O s
38 -0.026047 2 C px
Vector 2 Occ=2.000000D+00 E=-1.906047D+01
MO Center= 1.6D+00, 1.9D-01, -2.6D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.551333 12 O s 299 0.469480 12 O s
307 -0.029994 12 O s 199 0.025690 8 C s
Vector 3 Occ=2.000000D+00 E=-1.901800D+01
MO Center= -2.3D+00, -2.6D+00, 7.0D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
460 0.551334 18 O s 461 0.469586 18 O s
443 -0.026730 17 C px
Vector 4 Occ=2.000000D+00 E=-1.896239D+01
MO Center= -2.5D+00, 5.6D-02, 1.1D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.551306 9 O s 218 0.469575 9 O s
200 -0.034414 8 C px
Vector 5 Occ=2.000000D+00 E=-1.889290D+01
MO Center= 3.2D+00, -2.0D+00, -4.4D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 0.551332 14 O s 353 0.469608 14 O s
335 0.026998 13 C px
Vector 6 Occ=2.000000D+00 E=-1.014848D+01
MO Center= -1.1D+00, 2.6D+00, -2.0D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.563033 2 C s 29 0.462941 2 C s
Vector 7 Occ=2.000000D+00 E=-1.013925D+01
MO Center= 9.2D-01, 1.3D+00, -1.0D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.563002 6 C s 137 0.462877 6 C s
145 -0.028476 6 C s 141 0.025393 6 C s
Vector 8 Occ=2.000000D+00 E=-1.013098D+01
MO Center= -1.2D+00, 7.1D-02, 2.2D-05, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.563085 8 C s 191 0.462745 8 C s
195 0.026276 8 C s
Vector 9 Occ=2.000000D+00 E=-1.009400D+01
MO Center= 1.0D+00, -1.0D+00, -1.2D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.562988 11 C s 272 0.462914 11 C s
280 -0.033350 11 C s 276 0.025152 11 C s
Vector 10 Occ=2.000000D+00 E=-1.008900D+01
MO Center= -9.6D-01, -2.5D+00, 4.0D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
433 0.563005 17 C s 434 0.462900 17 C s
438 0.025171 17 C s
Vector 11 Occ=2.000000D+00 E=-1.008808D+01
MO Center= 1.1D+00, 3.7D+00, 1.9D-04, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.562671 4 C s 83 0.462921 4 C s
Vector 12 Occ=2.000000D+00 E=-1.007564D+01
MO Center= -3.2D-01, 3.8D+00, 3.7D-08, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.562009 3 C s 56 0.462321 3 C s
176 -0.029359 7 C s 163 -0.028379 7 C s
257 0.026984 10 C s
Vector 13 Occ=2.000000D+00 E=-1.007549D+01
MO Center= -4.8D-01, 1.4D+00, -1.6D-04, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.562181 7 C s 164 0.462312 7 C s
95 0.035827 4 C s 172 -0.033159 7 C s
55 0.028359 3 C s 168 0.026662 7 C s
Vector 14 Occ=2.000000D+00 E=-1.006841D+01
MO Center= 1.7D+00, 2.5D+00, 1.1D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.562784 5 C s 110 0.462937 5 C s
Vector 15 Occ=2.000000D+00 E=-1.006637D+01
MO Center= 1.9D+00, -2.1D+00, -1.9D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.563021 13 C s 326 0.462894 13 C s
286 -0.027902 11 C py
Vector 16 Occ=2.000000D+00 E=-1.005110D+01
MO Center= -4.1D-01, -1.2D+00, 1.1D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.562900 10 C s 245 0.462883 10 C s
253 -0.026917 10 C s 249 0.026466 10 C s
Vector 17 Occ=2.000000D+00 E=-1.003672D+01
MO Center= -1.1D-01, -3.5D+00, 3.2D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.562793 16 C s 407 0.462973 16 C s
176 0.028384 7 C s 257 -0.027163 10 C s
Vector 18 Occ=2.000000D+00 E=-1.001912D+01
MO Center= 1.3D+00, -3.4D+00, 4.2D-05, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
379 0.562793 15 C s 380 0.463039 15 C s
Vector 19 Occ=2.000000D+00 E=-9.857637D-01
MO Center= 1.3D+00, 2.6D-01, -2.1D-04, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 0.489216 12 O s 307 0.451968 12 O s
141 0.175926 6 C s 299 -0.172526 12 O s
276 0.137723 11 C s 298 -0.107934 12 O s
174 -0.106756 7 C py 311 0.101017 12 O s
147 0.096795 6 C py 255 0.094646 10 C py
Vector 20 Occ=2.000000D+00 E=-9.739854D-01
MO Center= -2.2D+00, 2.8D+00, -3.6D-04, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.502744 1 O s 10 0.419606 1 O s
2 -0.175450 1 O s 33 0.175691 2 C s
38 0.125111 2 C px 145 0.112932 6 C s
1 -0.109726 1 O s 173 -0.102393 7 C px
487 0.089824 19 H s 172 -0.074882 7 C s
Vector 21 Occ=2.000000D+00 E=-9.243584D-01
MO Center= -2.1D+00, -2.6D+00, 7.4D-04, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
465 0.496071 18 O s 469 0.418274 18 O s
461 -0.173227 18 O s 438 0.162910 17 C s
443 0.132800 17 C px 280 0.124762 11 C s
254 -0.118873 10 C px 460 -0.108353 18 O s
222 0.092291 9 O s 388 0.090925 15 C s
Vector 22 Occ=2.000000D+00 E=-8.983769D-01
MO Center= -2.1D+00, -4.0D-02, 1.1D-04, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.463423 9 O s 226 0.377638 9 O s
195 0.259869 8 C s 218 -0.162662 9 O s
465 -0.113009 18 O s 223 0.109325 9 O px
217 -0.101803 9 O s 191 -0.099629 8 C s
196 -0.093361 8 C px 469 -0.090911 18 O s
Vector 23 Occ=2.000000D+00 E=-8.196727D-01
MO Center= 2.7D+00, -2.0D+00, -3.4D-04, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 0.458192 14 O s 361 0.377158 14 O s
330 0.269759 13 C s 353 -0.161133 14 O s
326 -0.103607 13 C s 358 -0.101940 14 O px
352 -0.100883 14 O s 331 0.081035 13 C px
335 -0.080463 13 C px 253 0.072599 10 C s
Vector 24 Occ=2.000000D+00 E=-7.592548D-01
MO Center= 3.7D-01, 2.5D+00, -2.1D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.226161 4 C s 114 0.206789 5 C s
60 0.203450 3 C s 141 0.180537 6 C s
168 0.179610 7 C s 33 0.170291 2 C s
172 0.134986 7 C s 118 0.120837 5 C s
64 0.116195 3 C s 307 -0.103509 12 O s
Vector 25 Occ=2.000000D+00 E=-7.072878D-01
MO Center= 1.1D-01, -1.7D+00, 1.1D-04, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.257147 10 C s 438 0.193393 17 C s
276 0.190510 11 C s 411 0.188333 16 C s
280 0.143322 11 C s 253 0.142208 10 C s
384 0.142275 15 C s 357 -0.120069 14 O s
361 -0.114884 14 O s 465 -0.103051 18 O s
Vector 26 Occ=2.000000D+00 E=-6.690882D-01
MO Center= 9.9D-02, 1.9D+00, -1.7D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.294765 7 C s 87 -0.246067 4 C s
60 -0.155643 3 C s 172 0.155760 7 C s
95 -0.135548 4 C s 141 0.131740 6 C s
114 -0.123173 5 C s 164 -0.113374 7 C s
222 -0.103964 9 O s 91 -0.102651 4 C s
Vector 27 Occ=2.000000D+00 E=-6.547636D-01
MO Center= 4.2D-01, 1.3D+00, -2.1D-05, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.224828 3 C s 141 -0.222154 6 C s
114 -0.217234 5 C s 33 0.191039 2 C s
411 -0.142765 16 C s 145 -0.134396 6 C s
276 0.129307 11 C s 305 -0.120900 12 O py
118 -0.104669 5 C s 64 0.102247 3 C s
Vector 28 Occ=2.000000D+00 E=-6.245030D-01
MO Center= 9.4D-02, -8.6D-01, 8.5D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 -0.232239 16 C s 249 0.228138 10 C s
384 -0.209130 15 C s 33 -0.157423 2 C s
415 -0.137805 16 C s 114 0.123550 5 C s
276 0.118007 11 C s 87 0.115470 4 C s
253 0.113568 10 C s 195 0.104059 8 C s
Vector 29 Occ=2.000000D+00 E=-5.816131D-01
MO Center= 3.7D-01, -6.4D-01, 5.6D-05, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
438 0.217666 17 C s 276 -0.196067 11 C s
330 -0.152750 13 C s 60 0.151691 3 C s
384 -0.143471 15 C s 357 0.139224 14 O s
361 0.132917 14 O s 249 0.124524 10 C s
305 0.122020 12 O py 172 -0.116284 7 C s
Vector 30 Occ=2.000000D+00 E=-5.438284D-01
MO Center= -2.5D-01, 1.0D+00, -2.2D-05, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.201784 2 C s 114 0.153278 5 C s
384 -0.149965 15 C s 195 -0.144849 8 C s
438 0.137835 17 C s 95 0.123124 4 C s
60 -0.112288 3 C s 118 0.110974 5 C s
170 0.107095 7 C py 87 -0.103746 4 C s
Vector 31 Occ=2.000000D+00 E=-5.349789D-01
MO Center= 3.3D-01, 2.2D-01, 5.3D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.184347 4 C s 411 0.179205 16 C s
141 -0.150286 6 C s 330 -0.135702 13 C s
60 -0.116677 3 C s 168 0.115750 7 C s
257 0.114657 10 C s 91 0.112539 4 C s
176 -0.112558 7 C s 68 0.101238 3 C s
Vector 32 Occ=2.000000D+00 E=-5.046543D-01
MO Center= -4.2D-01, 9.1D-01, -1.1D-04, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.146825 1 O px 173 -0.146037 7 C px
384 0.143900 15 C s 8 -0.126200 1 O py
195 0.122517 8 C s 69 -0.114199 3 C px
11 0.112041 1 O px 169 -0.109583 7 C px
33 0.108269 2 C s 305 0.108210 12 O py
Vector 33 Occ=2.000000D+00 E=-4.742931D-01
MO Center= -1.4D-01, -3.4D-01, 2.0D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 0.156444 16 C s 114 0.149824 5 C s
438 -0.144560 17 C s 415 0.137465 16 C s
87 -0.131586 4 C s 330 -0.126236 13 C s
195 0.111709 8 C s 467 -0.110403 18 O py
338 -0.106976 13 C s 251 0.101479 10 C py
Vector 34 Occ=2.000000D+00 E=-4.558636D-01
MO Center= -3.3D-01, -7.3D-01, 1.7D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 0.199075 10 C px 384 -0.148749 15 C s
145 0.142792 6 C s 257 0.132233 10 C s
467 -0.129744 18 O py 250 0.126948 10 C px
415 0.126678 16 C s 176 -0.123171 7 C s
305 0.122550 12 O py 151 0.121734 6 C py
Vector 35 Occ=2.000000D+00 E=-4.343080D-01
MO Center= 1.5D-01, 2.2D-01, 1.0D-05, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.160518 8 C s 330 0.146680 13 C s
286 0.130493 11 C py 249 -0.129840 10 C s
176 -0.127210 7 C s 257 0.120027 10 C s
197 0.107430 8 C py 170 -0.101313 7 C py
222 -0.098934 9 O s 277 0.097063 11 C px
Vector 36 Occ=2.000000D+00 E=-4.095172D-01
MO Center= -8.3D-01, 1.1D+00, 4.5D-06, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.155193 4 C s 7 0.151417 1 O px
34 -0.151383 2 C px 141 0.151968 6 C s
169 0.122996 7 C px 11 0.107614 1 O px
69 -0.106697 3 C px 30 -0.105134 2 C px
303 -0.103795 12 O s 3 0.103235 1 O px
Vector 37 Occ=2.000000D+00 E=-3.989664D-01
MO Center= 4.3D-01, 2.1D+00, 3.3D-06, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.212026 4 C s 88 -0.173574 4 C px
61 0.139695 3 C px 10 0.130465 1 O s
143 0.129546 6 C py 84 -0.123822 4 C px
116 -0.123986 5 C py 149 -0.116520 6 C s
8 -0.107265 1 O py 43 -0.107607 2 C py
Vector 38 Occ=2.000000D+00 E=-3.788592D-01
MO Center= 1.5D-01, 1.0D+00, 3.4D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.150308 13 C s 62 -0.131234 3 C py
195 0.127952 8 C s 35 0.116370 2 C py
498 -0.111458 20 H s 115 -0.102638 5 C px
168 -0.098921 7 C s 89 -0.097383 4 C py
518 -0.095166 22 H s 58 -0.093202 3 C py
Vector 39 Occ=2.000000D+00 E=-3.632516D-01
MO Center= -3.0D-01, 8.8D-02, 1.5D-04, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.152121 10 C px 466 0.136206 18 O px
277 -0.127951 11 C px 197 0.107215 8 C py
276 0.105018 11 C s 246 0.103670 10 C px
470 0.102814 18 O px 95 0.100751 4 C s
169 -0.100544 7 C px 439 -0.100593 17 C px
Vector 40 Occ=2.000000D+00 E=-3.578743D-01
MO Center= 1.8D-01, -1.1D+00, 1.7D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
413 0.152656 16 C py 438 0.134603 17 C s
538 -0.134100 24 H s 280 -0.127369 11 C s
332 -0.113653 13 C py 305 -0.111043 12 O py
409 0.107481 16 C py 278 0.105598 11 C py
439 0.104233 17 C px 205 0.100933 8 C py
Vector 41 Occ=2.000000D+00 E=-3.484196D-01
MO Center= 5.3D-01, 8.1D-01, -1.8D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.246556 12 O pz 310 0.212848 12 O pz
302 0.167421 12 O pz 144 0.164788 6 C pz
179 -0.124020 7 C pz 171 0.111441 7 C pz
140 0.107975 6 C pz 279 0.105665 11 C pz
36 0.100983 2 C pz 9 0.095221 1 O pz
Vector 42 Occ=2.000000D+00 E=-3.378912D-01
MO Center= 7.6D-02, -1.3D+00, 1.5D-04, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 0.166165 15 C px 412 -0.153609 16 C px
469 -0.147880 18 O s 197 -0.125483 8 C py
95 -0.120367 4 C s 381 0.118148 15 C px
465 -0.114303 18 O s 467 -0.113754 18 O py
170 0.110264 7 C py 408 -0.110161 16 C px
Vector 43 Occ=2.000000D+00 E=-3.159362D-01
MO Center= -2.0D-01, 1.3D+00, -4.1D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.225746 4 C s 10 0.180376 1 O s
8 -0.160640 1 O py 115 0.135183 5 C px
43 -0.134140 2 C py 6 0.118790 1 O s
12 -0.115771 1 O py 4 -0.112682 1 O py
7 -0.112056 1 O px 143 -0.112116 6 C py
Vector 44 Occ=2.000000D+00 E=-3.123617D-01
MO Center= -9.6D-01, 2.0D+00, -1.6D-05, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.275376 1 O pz 13 0.238386 1 O pz
5 0.187874 1 O pz 36 0.187151 2 C pz
306 -0.175690 12 O pz 310 -0.152079 12 O pz
32 0.122179 2 C pz 302 -0.119060 12 O pz
40 0.106599 2 C pz 63 0.093780 3 C pz
Vector 45 Occ=2.000000D+00 E=-2.981868D-01
MO Center= 3.8D-01, -2.4D-01, 1.6D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
413 0.135521 16 C py 89 0.129063 4 C py
116 -0.124148 5 C py 538 -0.120945 24 H s
95 -0.117462 4 C s 409 0.097157 16 C py
385 -0.096596 15 C px 440 -0.093870 17 C py
226 -0.092182 9 O s 498 -0.090916 20 H s
Vector 46 Occ=2.000000D+00 E=-2.933835D-01
MO Center= -1.4D+00, 7.1D-01, 2.4D-05, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -0.290270 9 O s 223 0.271574 9 O px
196 -0.199596 8 C px 219 0.194003 9 O px
222 -0.183255 9 O s 227 0.176184 9 O px
304 -0.146343 12 O px 200 -0.139571 8 C px
192 -0.137201 8 C px 308 -0.121744 12 O px
Vector 47 Occ=2.000000D+00 E=-2.857444D-01
MO Center= 3.0D-01, 3.0D-01, 2.6D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.132428 4 C s 115 -0.128263 5 C px
251 0.128698 10 C py 386 0.121574 15 C py
498 0.109575 20 H s 528 -0.104061 23 H s
205 -0.102291 8 C py 518 -0.102035 22 H s
62 0.101373 3 C py 88 0.101805 4 C px
Vector 48 Occ=2.000000D+00 E=-2.811369D-01
MO Center= -1.0D+00, -1.3D+00, 2.2D-04, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
468 0.209285 18 O pz 472 0.183720 18 O pz
441 0.168531 17 C pz 464 0.143265 18 O pz
225 0.140760 9 O pz 198 0.139794 8 C pz
252 0.122756 10 C pz 229 0.121586 9 O pz
306 -0.113581 12 O pz 437 0.109321 17 C pz
Vector 49 Occ=2.000000D+00 E=-2.716731D-01
MO Center= -8.1D-01, 1.3D+00, -7.8D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.182941 1 O py 10 -0.181701 1 O s
7 0.153395 1 O px 12 0.135160 1 O py
11 0.131068 1 O px 61 0.130989 3 C px
4 0.127938 1 O py 88 -0.123158 4 C px
35 -0.117021 2 C py 176 0.117547 7 C s
Vector 50 Occ=2.000000D+00 E=-2.582621D-01
MO Center= -4.0D-01, -6.2D-01, 1.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.171828 18 O px 469 -0.168437 18 O s
95 -0.154413 4 C s 467 -0.149298 18 O py
470 0.143221 18 O px 462 0.118989 18 O px
471 -0.109589 18 O py 361 0.106301 14 O s
465 -0.106194 18 O s 463 -0.104620 18 O py
Vector 51 Occ=2.000000D+00 E=-2.525414D-01
MO Center= -1.4D+00, -4.0D-01, 1.2D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 0.226025 9 O pz 198 0.197503 8 C pz
229 0.187028 9 O pz 468 -0.156449 18 O pz
221 0.153594 9 O pz 9 -0.140045 1 O pz
472 -0.133686 18 O pz 194 0.132121 8 C pz
202 0.123355 8 C pz 13 -0.120836 1 O pz
Vector 52 Occ=2.000000D+00 E=-2.415230D-01
MO Center= 1.4D+00, -1.0D+00, -8.4D-05, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 0.221232 12 O px 308 0.188983 12 O px
358 0.183611 14 O px 307 0.158936 12 O s
300 0.153576 12 O px 361 0.148580 14 O s
362 0.135673 14 O px 354 0.128874 14 O px
281 -0.127439 11 C px 142 -0.118263 6 C px
Vector 53 Occ=2.000000D+00 E=-2.390616D-01
MO Center= -2.7D-02, 1.3D+00, 3.7D-05, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 -0.174009 4 C pz 9 0.172454 1 O pz
468 -0.160050 18 O pz 13 0.156182 1 O pz
117 -0.153767 5 C pz 472 -0.141239 18 O pz
94 -0.129966 4 C pz 5 0.118053 1 O pz
63 -0.117050 3 C pz 86 -0.113475 4 C pz
Vector 54 Occ=2.000000D+00 E=-2.278286D-01
MO Center= 4.6D-03, -2.4D+00, 2.2D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 -0.160311 17 C py 95 0.147086 4 C s
386 -0.139435 15 C py 469 0.138731 18 O s
528 0.128829 23 H s 413 0.128118 16 C py
467 0.128739 18 O py 444 -0.121528 17 C py
205 -0.117247 8 C py 176 0.113077 7 C s
Vector 55 Occ=2.000000D+00 E=-2.157616D-01
MO Center= 1.7D+00, -1.5D+00, -2.0D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 0.225948 14 O px 361 0.214471 14 O s
304 -0.170188 12 O px 331 -0.170893 13 C px
354 0.160864 14 O px 362 0.153099 14 O px
308 -0.142766 12 O px 357 0.131198 14 O s
277 0.126372 11 C px 307 -0.122644 12 O s
Vector 56 Occ=2.000000D+00 E=-2.124218D-01
MO Center= 9.9D-01, -9.6D-01, 2.7D-05, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 0.193613 13 C pz 360 0.169597 14 O pz
468 -0.158284 18 O pz 364 0.146326 14 O pz
472 -0.142436 18 O pz 329 0.127666 13 C pz
306 -0.126581 12 O pz 387 0.124854 15 C pz
337 0.118149 13 C pz 356 0.116303 14 O pz
Vector 57 Occ=2.000000D+00 E=-1.499045D-01
MO Center= 6.1D-01, -5.1D-01, -2.3D-05, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.196057 14 O pz 364 0.173195 14 O pz
252 -0.158451 10 C pz 468 0.154903 18 O pz
171 0.144753 7 C pz 472 0.144064 18 O pz
356 0.134626 14 O pz 144 0.122290 6 C pz
256 -0.119895 10 C pz 175 0.114981 7 C pz
Vector 58 Occ=2.000000D+00 E=-1.478852D-01
MO Center= -3.0D-01, -1.2D-01, 5.6D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.188105 7 C pz 225 -0.163872 9 O pz
175 0.152270 7 C pz 229 -0.148815 9 O pz
468 -0.139433 18 O pz 414 0.138361 16 C pz
472 -0.131961 18 O pz 167 0.122900 7 C pz
90 -0.122258 4 C pz 221 -0.112398 9 O pz
Vector 59 Occ=2.000000D+00 E=-1.358721D-01
MO Center= -1.0D-01, 1.3D+00, -2.3D-05, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.187805 5 C pz 9 0.173371 1 O pz
121 0.170080 5 C pz 13 0.168277 1 O pz
63 -0.159985 3 C pz 36 -0.157222 2 C pz
67 -0.149098 3 C pz 40 -0.137424 2 C pz
113 0.124363 5 C pz 414 0.123047 16 C pz
Vector 60 Occ=2.000000D+00 E=-1.167605D-01
MO Center= -1.8D+00, -1.2D-02, 7.2D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.383470 9 O py 228 0.369012 9 O py
220 0.267989 9 O py 201 -0.208483 8 C py
257 0.200653 10 C s 205 0.187094 8 C py
176 -0.183864 7 C s 446 0.177232 17 C s
151 0.163071 6 C py 286 0.130698 11 C py
Vector 61 Occ=2.000000D+00 E=-1.081303D-01
MO Center= 1.2D-01, -6.9D-01, 4.7D-05, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 0.189957 10 C pz 306 -0.161284 12 O pz
414 -0.159871 16 C pz 256 0.158709 10 C pz
310 -0.156474 12 O pz 225 -0.145715 9 O pz
418 -0.144710 16 C pz 387 -0.142863 15 C pz
229 -0.136009 9 O pz 260 0.132506 10 C pz
Vector 62 Occ=2.000000D+00 E=-7.024981D-02
MO Center= 2.7D+00, -2.0D+00, -3.6D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.388218 14 O py 363 0.375577 14 O py
355 0.271495 14 O py 392 0.269921 15 C s
284 -0.249206 11 C s 340 0.233131 13 C py
95 0.190187 4 C s 336 -0.190890 13 C py
124 -0.167745 5 C py 149 -0.152257 6 C s
Vector 63 Occ=2.000000D+00 E=-2.670861D-02
MO Center= 1.1D+00, -2.1D+00, -2.4D-05, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.267180 11 C pz 360 -0.245735 14 O pz
364 -0.237468 14 O pz 445 -0.210218 17 C pz
395 0.202275 15 C pz 441 -0.194280 17 C pz
283 0.184096 11 C pz 341 -0.184361 13 C pz
260 -0.181147 10 C pz 391 0.177511 15 C pz
Vector 64 Occ=0.000000D+00 E= 5.994645D-02
MO Center= -1.6D-01, 1.3D+00, 4.7D-05, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.374374 4 C pz 125 -0.270395 5 C pz
94 0.252966 4 C pz 202 0.234329 8 C pz
40 -0.229903 2 C pz 44 -0.217526 2 C pz
206 0.205392 8 C pz 121 -0.190947 5 C pz
90 0.184253 4 C pz 229 -0.183400 9 O pz
Vector 65 Occ=0.000000D+00 E= 6.172315D-02
MO Center= -1.4D+00, 5.5D+00, 3.0D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
500 3.518063 20 H s 95 -2.689011 4 C s
70 -2.091148 3 C py 68 -1.763339 3 C s
392 -1.687510 15 C s 178 -1.653870 7 C py
510 1.643883 21 H s 69 1.564282 3 C px
151 -1.403840 6 C py 286 -1.173372 11 C py
Vector 66 Occ=0.000000D+00 E= 8.027515D-02
MO Center= 7.3D-01, 5.2D+00, 6.8D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 5.389779 21 H s 97 -3.973527 4 C py
257 -3.106477 10 C s 151 -2.632790 6 C py
205 -2.575114 8 C py 96 -2.491344 4 C px
176 2.469278 7 C s 446 -2.025950 17 C s
68 -1.798457 3 C s 70 1.618430 3 C py
Vector 67 Occ=0.000000D+00 E= 8.569929D-02
MO Center= -2.0D+00, -5.3D+00, 1.7D-03, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
540 3.986323 24 H s 421 3.151449 16 C py
419 -1.840121 16 C s 286 1.738954 11 C py
259 1.699538 10 C py 68 -1.557023 3 C s
393 -1.381600 15 C px 446 -1.375489 17 C s
550 1.257755 25 H s 122 1.165428 5 C s
Vector 68 Occ=0.000000D+00 E= 8.793519D-02
MO Center= 1.6D-01, 1.5D+00, -4.3D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.777247 3 C pz 152 0.495184 6 C pz
179 -0.461986 7 C pz 98 -0.453502 4 C pz
148 0.309457 6 C pz 67 0.274980 3 C pz
395 0.249293 15 C pz 44 -0.237934 2 C pz
40 -0.232770 2 C pz 144 0.224108 6 C pz
Vector 69 Occ=0.000000D+00 E= 1.051263D-01
MO Center= 9.3D-01, 4.3D+00, 4.2D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
500 6.404900 20 H s 520 -4.914155 22 H s
123 4.786605 5 C px 70 -4.554531 3 C py
177 3.178485 7 C px 69 2.794776 3 C px
151 2.581199 6 C py 42 -2.479076 2 C px
490 -2.323421 19 H s 393 2.289717 15 C px
Vector 70 Occ=0.000000D+00 E= 1.117457D-01
MO Center= 3.0D-01, -5.3D+00, 7.1D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
530 5.322848 23 H s 176 -4.384958 7 C s
394 3.360686 15 C py 419 -3.373553 16 C s
393 -3.167086 15 C px 257 3.088672 10 C s
259 2.848748 10 C py 286 2.746038 11 C py
540 2.444950 24 H s 447 -2.364859 17 C px
Vector 71 Occ=0.000000D+00 E= 1.143544D-01
MO Center= 3.2D-01, 6.5D-01, -1.1D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.765397 5 C pz 152 -0.489786 6 C pz
98 -0.471569 4 C pz 260 0.473580 10 C pz
287 -0.294312 11 C pz 40 0.292615 2 C pz
395 0.267700 15 C pz 121 0.231481 5 C pz
283 -0.220035 11 C pz 148 -0.217568 6 C pz
Vector 72 Occ=0.000000D+00 E= 1.277138D-01
MO Center= 1.0D+00, 3.4D+00, -3.7D-04, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 10.721452 4 C s 149 -7.317950 6 C s
510 7.105295 21 H s 500 -6.625200 20 H s
392 6.312373 15 C s 97 -5.810602 4 C py
520 -5.819769 22 H s 123 4.990092 5 C px
43 -4.585078 2 C py 69 -3.719976 3 C px
Vector 73 Occ=0.000000D+00 E= 1.352818D-01
MO Center= 4.4D-01, 9.7D-01, 9.9D-04, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 4.142048 4 C s 97 -3.953926 4 C py
510 3.953803 21 H s 520 -3.684446 22 H s
151 -3.454208 6 C py 530 3.403797 23 H s
540 -3.279076 24 H s 42 -2.844217 2 C px
394 2.627416 15 C py 123 2.584869 5 C px
Vector 74 Occ=0.000000D+00 E= 1.394666D-01
MO Center= 8.1D-02, 2.4D+00, -5.2D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.991492 8 C pz 260 -1.667023 10 C pz
179 -1.586146 7 C pz 287 1.223559 11 C pz
71 0.903207 3 C pz 125 0.571256 5 C pz
422 0.439944 16 C pz 341 -0.425117 13 C pz
233 -0.369827 9 O pz 44 0.360216 2 C pz
Vector 75 Occ=0.000000D+00 E= 1.406705D-01
MO Center= 1.3D-01, -3.3D+00, 5.6D-03, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
540 7.830497 24 H s 530 -7.059428 23 H s
394 -6.304293 15 C py 421 6.038925 16 C py
176 5.998735 7 C s 95 -5.933961 4 C s
257 -5.962653 10 C s 149 5.927753 6 C s
286 -5.751013 11 C py 41 5.273670 2 C s
Vector 76 Occ=0.000000D+00 E= 1.503919D-01
MO Center= 2.6D-01, -8.3D-01, -4.1D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 1.367296 16 C pz 98 -0.944959 4 C pz
395 -0.720793 15 C pz 449 -0.601443 17 C pz
287 -0.393692 11 C pz 152 0.387144 6 C pz
44 -0.382260 2 C pz 71 0.371010 3 C pz
341 0.370460 13 C pz 445 -0.333103 17 C pz
Vector 77 Occ=0.000000D+00 E= 1.640893D-01
MO Center= -9.1D-01, 2.3D-01, -1.4D-03, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 11.225142 4 C s 151 -8.218608 6 C py
257 -8.045945 10 C s 176 7.891592 7 C s
286 -7.323918 11 C py 420 -6.306604 16 C px
284 -6.246939 11 C s 446 -6.228650 17 C s
448 6.145990 17 C py 540 -4.581272 24 H s
Vector 78 Occ=0.000000D+00 E= 1.676713D-01
MO Center= -1.6D+00, 4.0D+00, -1.9D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 17.662611 4 C s 69 -12.752589 3 C px
286 9.011545 11 C py 149 -8.846664 6 C s
151 7.989067 6 C py 500 -7.736979 20 H s
392 6.901382 15 C s 41 -6.518411 2 C s
43 -6.429477 2 C py 203 -4.156284 8 C s
Vector 79 Occ=0.000000D+00 E= 1.696590D-01
MO Center= -4.8D-01, -9.4D-01, 4.4D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.642735 7 C pz 152 -2.293469 6 C pz
206 -2.203184 8 C pz 260 2.187711 10 C pz
44 -1.834678 2 C pz 71 1.731197 3 C pz
449 -1.500044 17 C pz 125 1.481965 5 C pz
98 -1.151126 4 C pz 395 -0.704000 15 C pz
Vector 80 Occ=0.000000D+00 E= 1.753113D-01
MO Center= 6.7D-02, 1.3D+00, 2.0D-03, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.421352 3 C s 95 -8.078564 4 C s
257 7.475276 10 C s 96 6.615288 4 C px
122 -6.367392 5 C s 446 6.352271 17 C s
510 -6.289464 21 H s 420 6.245723 16 C px
205 6.141764 8 C py 151 6.013086 6 C py
Vector 81 Occ=0.000000D+00 E= 1.771965D-01
MO Center= -6.7D-02, 2.4D+00, -2.1D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.806478 7 C pz 44 -2.469939 2 C pz
152 -1.610443 6 C pz 206 -1.091170 8 C pz
98 1.023256 4 C pz 125 0.714412 5 C pz
422 0.455754 16 C pz 287 0.254629 11 C pz
17 0.239921 1 O pz 94 -0.227361 4 C pz
Vector 82 Occ=0.000000D+00 E= 1.824470D-01
MO Center= 5.5D-01, 1.1D+00, 7.7D-05, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 5.757130 8 C py 500 4.456589 20 H s
176 -4.351448 7 C s 70 -4.160241 3 C py
446 4.031559 17 C s 257 3.569289 10 C s
258 -3.585022 10 C px 339 -3.452112 13 C px
421 -3.466939 16 C py 41 -3.037467 2 C s
Vector 83 Occ=0.000000D+00 E= 1.855850D-01
MO Center= 1.1D+00, 8.4D-01, -2.1D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.866699 5 C pz 98 -1.079040 4 C pz
179 0.967628 7 C pz 152 -0.864437 6 C pz
395 -0.731357 15 C pz 449 0.709665 17 C pz
341 0.647493 13 C pz 287 0.643436 11 C pz
260 -0.510591 10 C pz 422 -0.475908 16 C pz
Vector 84 Occ=0.000000D+00 E= 1.873401D-01
MO Center= 2.0D-01, 2.9D+00, 6.8D-04, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 7.737602 13 C s 419 -7.749208 16 C s
97 6.894315 4 C py 510 -6.887694 21 H s
257 6.573569 10 C s 176 -5.830014 7 C s
205 5.713775 8 C py 150 5.330525 6 C px
42 5.165950 2 C px 68 5.053315 3 C s
Vector 85 Occ=0.000000D+00 E= 1.938064D-01
MO Center= -1.4D+00, -2.9D+00, 1.3D-03, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 7.290732 11 C py 68 -5.915221 3 C s
122 5.068725 5 C s 540 4.887847 24 H s
421 4.478007 16 C py 392 -4.422099 15 C s
69 -4.276653 3 C px 151 4.273443 6 C py
285 4.010986 11 C px 41 -3.969023 2 C s
Vector 86 Occ=0.000000D+00 E= 1.968812D-01
MO Center= -2.9D-01, -9.8D-01, -4.4D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.319393 2 C pz 179 -2.667652 7 C pz
260 2.544234 10 C pz 71 -2.502016 3 C pz
152 2.022088 6 C pz 449 -2.024209 17 C pz
98 1.174856 4 C pz 287 -1.147256 11 C pz
125 -0.970259 5 C pz 337 -0.323314 13 C pz
Vector 87 Occ=0.000000D+00 E= 2.041666D-01
MO Center= 5.3D-01, -1.5D+00, 6.8D-04, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 3.899723 10 C pz 449 -3.154838 17 C pz
287 -2.921780 11 C pz 341 2.352845 13 C pz
98 -1.731907 4 C pz 71 1.622758 3 C pz
206 -1.597220 8 C pz 422 1.504631 16 C pz
44 -0.812306 2 C pz 125 0.672082 5 C pz
Vector 88 Occ=0.000000D+00 E= 2.050412D-01
MO Center= 1.1D+00, 8.0D-01, -7.8D-04, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 14.564529 4 C s 69 -9.125041 3 C px
420 -8.991569 16 C px 500 -8.353784 20 H s
43 -8.027120 2 C py 70 7.728772 3 C py
448 7.595350 17 C py 205 -7.319914 8 C py
257 -7.266169 10 C s 68 -6.987568 3 C s
Vector 89 Occ=0.000000D+00 E= 2.092597D-01
MO Center= 1.0D+00, 3.4D-01, 7.0D-04, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 9.763832 4 C s 123 7.824563 5 C px
177 7.779206 7 C px 520 -7.124181 22 H s
70 -6.696860 3 C py 500 5.915645 20 H s
421 -5.566797 16 C py 124 -5.313572 5 C py
540 -4.965830 24 H s 205 4.604031 8 C py
Vector 90 Occ=0.000000D+00 E= 2.150770D-01
MO Center= 1.2D+00, 8.2D-01, -1.4D-04, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 11.282295 6 C py 123 6.584845 5 C px
446 6.606468 17 C s 95 -6.130934 4 C s
42 -5.563227 2 C px 70 -5.581485 3 C py
420 5.443077 16 C px 393 5.108581 15 C px
97 4.973252 4 C py 257 4.982715 10 C s
Vector 91 Occ=0.000000D+00 E= 2.177349D-01
MO Center= -7.5D-02, -9.4D-01, 4.6D-04, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 19.031774 4 C s 176 10.126111 7 C s
419 10.138147 16 C s 258 9.686567 10 C px
178 -8.232622 7 C py 257 -7.906264 10 C s
338 -7.761877 13 C s 149 -7.090913 6 C s
259 -6.899938 10 C py 124 -6.694365 5 C py
Vector 92 Occ=0.000000D+00 E= 2.218181D-01
MO Center= 4.4D-01, -2.0D+00, -1.8D-04, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 25.772299 4 C s 149 -14.774495 6 C s
392 11.473324 15 C s 124 -8.673386 5 C py
284 -8.300894 11 C s 43 -7.754021 2 C py
203 -7.339484 8 C s 41 -6.289254 2 C s
69 -5.635558 3 C px 97 -5.607585 4 C py
Vector 93 Occ=0.000000D+00 E= 2.233585D-01
MO Center= -1.6D-02, 3.0D-02, 3.3D-04, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.460300 2 C pz 71 -3.382616 3 C pz
179 -3.374674 7 C pz 449 -3.099862 17 C pz
422 2.303408 16 C pz 260 2.069187 10 C pz
98 1.292432 4 C pz 341 -0.960814 13 C pz
287 -0.515038 11 C pz 125 0.378347 5 C pz
Vector 94 Occ=0.000000D+00 E= 2.289825D-01
MO Center= 6.7D-01, 1.5D+00, -9.1D-05, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 25.243167 4 C s 392 16.682567 15 C s
149 -14.236355 6 C s 97 -13.031658 4 C py
43 -12.731627 2 C py 123 10.401133 5 C px
177 10.054331 7 C px 203 -9.103689 8 C s
68 8.443037 3 C s 510 8.171685 21 H s
Vector 95 Occ=0.000000D+00 E= 2.362368D-01
MO Center= 8.9D-01, 1.4D+00, 4.2D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -4.865911 5 C pz 98 4.646713 4 C pz
152 3.996711 6 C pz 260 3.972436 10 C pz
71 -3.833650 3 C pz 287 -3.119143 11 C pz
44 2.954032 2 C pz 449 -2.380131 17 C pz
179 -2.071407 7 C pz 341 1.803819 13 C pz
Vector 96 Occ=0.000000D+00 E= 2.414405D-01
MO Center= 1.4D-01, -9.6D-01, -5.7D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 3.714310 16 C pz 260 3.589151 10 C pz
395 -3.218731 15 C pz 449 -3.082142 17 C pz
206 -2.680504 8 C pz 287 -1.722363 11 C pz
341 1.483610 13 C pz 179 1.399853 7 C pz
98 -0.927597 4 C pz 152 0.859244 6 C pz
Vector 97 Occ=0.000000D+00 E= 2.445961D-01
MO Center= 5.7D-01, 1.3D+00, 1.9D-04, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.160381 3 C s 122 -15.743048 5 C s
95 -14.893396 4 C s 257 13.651173 10 C s
96 12.507353 4 C px 176 -11.058002 7 C s
205 10.884438 8 C py 178 8.995022 7 C py
177 8.569825 7 C px 69 8.342292 3 C px
Vector 98 Occ=0.000000D+00 E= 2.465771D-01
MO Center= 2.5D-01, 1.7D+00, 6.4D-04, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 22.061675 3 C s 122 -18.082549 5 C s
205 12.148156 8 C py 257 11.177365 10 C s
340 9.816584 13 C py 392 9.846892 15 C s
97 -9.417669 4 C py 149 -9.165522 6 C s
176 -8.847179 7 C s 284 -8.349944 11 C s
Vector 99 Occ=0.000000D+00 E= 2.536735D-01
MO Center= 1.2D+00, -8.1D-01, -7.6D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 5.958796 7 C pz 341 -5.901191 13 C pz
395 4.743640 15 C pz 287 4.363607 11 C pz
44 -4.054057 2 C pz 152 -3.752698 6 C pz
422 -3.230575 16 C pz 71 2.784718 3 C pz
98 -2.419963 4 C pz 449 2.384969 17 C pz
Vector 100 Occ=0.000000D+00 E= 2.578211D-01
MO Center= 1.3D+00, -4.4D+00, 1.4D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 15.926397 15 C py 421 -14.561566 16 C py
286 13.241270 11 C py 530 11.888760 23 H s
540 -10.696994 24 H s 392 -7.850115 15 C s
446 7.862558 17 C s 41 -7.593964 2 C s
151 7.598592 6 C py 176 -6.996935 7 C s
Vector 101 Occ=0.000000D+00 E= 2.613308D-01
MO Center= 6.6D-01, 5.1D-01, -2.6D-04, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 40.961290 4 C s 149 -21.834184 6 C s
41 -20.845104 2 C s 392 18.626780 15 C s
69 -16.863174 3 C px 176 -16.546487 7 C s
338 15.782881 13 C s 419 -14.941147 16 C s
43 -14.241948 2 C py 420 -11.052009 16 C px
Vector 102 Occ=0.000000D+00 E= 2.665118D-01
MO Center= 2.7D-01, 3.8D-01, -6.4D-04, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 18.243550 4 C s 448 9.186422 17 C py
178 -8.810522 7 C py 68 -8.111372 3 C s
69 -7.631418 3 C px 259 -7.449041 10 C py
122 7.089911 5 C s 285 6.799954 11 C px
96 -6.692393 4 C px 150 -6.222334 6 C px
Vector 103 Occ=0.000000D+00 E= 2.740966D-01
MO Center= 4.9D-01, -4.2D-01, -2.8D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -14.973330 16 C s 286 -14.517357 11 C py
149 14.432137 6 C s 151 -12.363474 6 C py
338 11.392660 13 C s 95 -11.157047 4 C s
393 -9.872632 15 C px 394 -9.145374 15 C py
124 7.859954 5 C py 446 -7.206545 17 C s
Vector 104 Occ=0.000000D+00 E= 2.807239D-01
MO Center= 4.2D-01, -1.0D+00, -1.9D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 22.735852 3 C s 122 -19.275921 5 C s
284 -17.169977 11 C s 392 15.949633 15 C s
340 15.480157 13 C py 96 13.341775 4 C px
97 -11.738840 4 C py 124 -11.406890 5 C py
149 -10.972878 6 C s 95 10.643147 4 C s
Vector 105 Occ=0.000000D+00 E= 2.821495D-01
MO Center= -7.7D-02, 2.9D-02, -2.3D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 39.859201 4 C s 338 28.366736 13 C s
419 -25.872881 16 C s 69 -22.984783 3 C px
43 -22.539605 2 C py 393 -21.023554 15 C px
41 -20.624499 2 C s 420 -18.573217 16 C px
392 15.624126 15 C s 149 -14.232355 6 C s
Vector 106 Occ=0.000000D+00 E= 2.841065D-01
MO Center= -2.2D-01, -6.4D-01, 5.3D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 4.391411 17 C pz 179 3.330492 7 C pz
422 -2.916431 16 C pz 206 -2.585568 8 C pz
287 -1.998010 11 C pz 260 -1.845935 10 C pz
341 1.264575 13 C pz 395 1.021904 15 C pz
71 -0.720867 3 C pz 125 -0.695826 5 C pz
Vector 107 Occ=0.000000D+00 E= 2.878344D-01
MO Center= 2.6D-01, 5.2D-03, -1.7D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 3.561744 16 C pz 152 3.383981 6 C pz
395 -3.318457 15 C pz 341 3.150247 13 C pz
125 -2.881221 5 C pz 287 -2.852248 11 C pz
449 -2.539514 17 C pz 206 1.988032 8 C pz
98 1.851908 4 C pz 179 -1.407405 7 C pz
Vector 108 Occ=0.000000D+00 E= 2.902329D-01
MO Center= -2.9D-02, -3.7D-01, -1.8D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 6.700237 10 C pz 206 -5.608111 8 C pz
179 3.881828 7 C pz 152 -3.301155 6 C pz
287 -2.950146 11 C pz 341 1.995161 13 C pz
395 -1.866404 15 C pz 71 -1.583504 3 C pz
449 -1.190405 17 C pz 44 1.092002 2 C pz
Vector 109 Occ=0.000000D+00 E= 2.952280D-01
MO Center= -3.7D-01, 7.3D-01, 1.4D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 12.373345 4 C s 257 -12.109403 10 C s
68 -11.128342 3 C s 176 10.171886 7 C s
420 -9.207032 16 C px 122 9.035075 5 C s
178 -8.990880 7 C py 286 -8.970167 11 C py
151 -8.300175 6 C py 448 8.238350 17 C py
Vector 110 Occ=0.000000D+00 E= 3.016408D-01
MO Center= 5.2D-01, 3.4D-01, 1.1D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 7.680697 7 C pz 152 -6.844065 6 C pz
287 -5.564538 11 C pz 341 5.332359 13 C pz
260 5.139288 10 C pz 125 5.057484 5 C pz
44 -4.818993 2 C pz 98 -3.887129 4 C pz
449 -3.872646 17 C pz 71 3.712601 3 C pz
Vector 111 Occ=0.000000D+00 E= 3.090153D-01
MO Center= -1.2D-01, 1.3D+00, -3.3D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.751148 3 C s 122 -14.764910 5 C s
69 13.789410 3 C px 95 -11.434691 4 C s
177 10.293768 7 C px 285 -9.868646 11 C px
151 -9.382723 6 C py 340 9.171954 13 C py
96 8.320781 4 C px 286 -8.273387 11 C py
Vector 112 Occ=0.000000D+00 E= 3.171251D-01
MO Center= 1.0D-01, 5.6D-01, -1.0D-04, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 21.669110 13 C s 122 20.530171 5 C s
340 -19.475825 13 C py 419 -19.312788 16 C s
393 -17.585695 15 C px 68 -16.271443 3 C s
69 -15.859801 3 C px 284 15.776790 11 C s
149 14.553851 6 C s 420 -14.185941 16 C px
Vector 113 Occ=0.000000D+00 E= 3.220122D-01
MO Center= 3.9D-01, -4.8D-01, 4.8D-05, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 33.808343 13 C s 419 -31.392435 16 C s
393 -22.851178 15 C px 284 21.838104 11 C s
122 20.826135 5 C s 96 -19.553943 4 C px
340 -18.646840 13 C py 394 -18.288978 15 C py
68 -17.143034 3 C s 97 16.691679 4 C py
Vector 114 Occ=0.000000D+00 E= 3.285074D-01
MO Center= -6.1D-01, 2.9D-01, 9.9D-05, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 32.100531 4 C s 41 -28.494595 2 C s
176 -27.512195 7 C s 205 25.100614 8 C py
257 21.987409 10 C s 419 -21.668869 16 C s
338 20.836880 13 C s 149 -18.508533 6 C s
69 -17.821058 3 C px 286 16.936027 11 C py
Vector 115 Occ=0.000000D+00 E= 3.326058D-01
MO Center= 6.6D-02, 5.0D-01, 3.3D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 37.055475 4 C s 419 30.564914 16 C s
338 -26.501825 13 C s 149 -21.879481 6 C s
176 19.043504 7 C s 205 -17.756466 8 C py
124 -16.841144 5 C py 258 16.723117 10 C px
150 -15.989377 6 C px 284 -15.659776 11 C s
Vector 116 Occ=0.000000D+00 E= 3.404763D-01
MO Center= 2.8D-01, -1.3D+00, -4.2D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.508827 7 C pz 206 -1.335860 8 C pz
422 -1.169010 16 C pz 395 1.024099 15 C pz
287 0.747639 11 C pz 256 0.637193 10 C pz
283 -0.586357 11 C pz 445 -0.548890 17 C pz
337 0.541194 13 C pz 449 0.543525 17 C pz
Vector 117 Occ=0.000000D+00 E= 3.442248D-01
MO Center= -5.0D-01, -3.4D-01, -2.0D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 59.983021 4 C s 205 -33.250648 8 C py
420 -33.211340 16 C px 68 -32.456139 3 C s
446 -31.182623 17 C s 257 -29.140714 10 C s
122 27.428861 5 C s 69 -25.540159 3 C px
43 -22.630672 2 C py 393 -21.267193 15 C px
Vector 118 Occ=0.000000D+00 E= 3.488788D-01
MO Center= -3.8D-01, 3.6D-01, -2.1D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -34.284205 10 C s 176 33.997609 7 C s
205 -31.727433 8 C py 41 30.076411 2 C s
151 -27.115027 6 C py 286 -25.479991 11 C py
446 -23.586001 17 C s 95 -22.863956 4 C s
149 21.346358 6 C s 177 -17.519032 7 C px
Vector 119 Occ=0.000000D+00 E= 3.516508D-01
MO Center= 1.8D-02, -2.9D-01, -4.6D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 12.683852 10 C pz 287 -12.503858 11 C pz
152 11.242014 6 C pz 179 -11.030352 7 C pz
449 -5.988469 17 C pz 341 5.501076 13 C pz
44 5.234782 2 C pz 125 -4.808906 5 C pz
422 3.348018 16 C pz 395 -2.964458 15 C pz
Vector 120 Occ=0.000000D+00 E= 3.551846D-01
MO Center= -7.5D-01, 1.2D+00, 2.6D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -11.230918 16 C s 338 10.775092 13 C s
420 -9.152384 16 C px 69 -7.045595 3 C px
258 -6.894930 10 C px 151 -6.312974 6 C py
447 5.909614 17 C px 393 -5.459838 15 C px
340 -5.426591 13 C py 394 -5.370606 15 C py
Vector 121 Occ=0.000000D+00 E= 3.602877D-01
MO Center= 5.2D-01, 4.7D-01, 1.8D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 13.327046 6 C py 257 13.323933 10 C s
176 -12.772002 7 C s 177 12.383637 7 C px
258 -10.813418 10 C px 41 -10.182465 2 C s
205 9.999005 8 C py 123 8.941882 5 C px
149 -8.147114 6 C s 68 7.499270 3 C s
Vector 122 Occ=0.000000D+00 E= 3.631826D-01
MO Center= 7.1D-02, 1.1D-01, -7.2D-04, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 27.670555 4 C s 151 -25.310165 6 C py
446 -24.457255 17 C s 286 -21.700965 11 C py
257 -21.295157 10 C s 205 -20.303352 8 C py
392 17.835525 15 C s 420 -17.337830 16 C px
176 16.343443 7 C s 393 -14.951732 15 C px
Vector 123 Occ=0.000000D+00 E= 3.745421D-01
MO Center= 3.5D-01, -2.1D-01, -5.8D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 17.684168 4 C s 178 -11.689802 7 C py
420 -10.366285 16 C px 286 -9.427470 11 C py
96 -8.783960 4 C px 151 -8.794334 6 C py
257 -8.130320 10 C s 448 8.033051 17 C py
70 -7.967468 3 C py 259 -7.724655 10 C py
Vector 124 Occ=0.000000D+00 E= 3.797648D-01
MO Center= -2.2D+00, 2.3D+00, -6.3D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 -8.100682 7 C pz 44 7.502198 2 C pz
206 3.271625 8 C pz 71 -3.127269 3 C pz
17 -2.747087 1 O pz 152 2.630333 6 C pz
287 2.239938 11 C pz 260 -1.788299 10 C pz
98 1.472783 4 C pz 125 -1.333605 5 C pz
Vector 125 Occ=0.000000D+00 E= 3.837412D-01
MO Center= 6.1D-01, 1.2D+00, -6.8D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 26.447890 4 C s 69 -24.137766 3 C px
68 -23.914497 3 C s 96 -20.463920 4 C px
286 19.904165 11 C py 122 19.767011 5 C s
41 -18.660406 2 C s 340 -18.241348 13 C py
393 -14.596756 15 C px 285 13.820984 11 C px
Vector 126 Occ=0.000000D+00 E= 3.871925D-01
MO Center= 6.6D-01, -1.1D+00, -3.8D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 12.515971 4 C s 338 11.783794 13 C s
419 -10.526272 16 C s 177 9.804718 7 C px
393 -9.222528 15 C px 392 8.186932 15 C s
259 7.423677 10 C py 258 -6.895774 10 C px
42 -6.582436 2 C px 420 -6.590925 16 C px
Vector 127 Occ=0.000000D+00 E= 3.908687D-01
MO Center= -1.1D+00, 1.6D+00, -1.6D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 29.127289 4 C s 149 -23.849863 6 C s
392 17.774538 15 C s 68 15.307817 3 C s
97 -15.354238 4 C py 122 -13.786960 5 C s
41 -13.418212 2 C s 286 12.334144 11 C py
257 11.725919 10 C s 43 -11.292917 2 C py
Vector 128 Occ=0.000000D+00 E= 3.956744D-01
MO Center= 1.2D-01, 1.1D+00, 3.0D-04, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 21.137026 4 C s 393 -16.280882 15 C px
69 -14.700650 3 C px 338 14.463790 13 C s
420 -14.427687 16 C px 43 -13.847365 2 C py
96 -13.789466 4 C px 419 -12.109775 16 C s
122 11.583769 5 C s 446 -11.209362 17 C s
Vector 129 Occ=0.000000D+00 E= 3.989744D-01
MO Center= -1.8D+00, -2.0D+00, 1.6D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 7.754217 10 C pz 449 -7.258305 17 C pz
422 2.973416 16 C pz 476 2.655070 18 O pz
206 -2.568264 8 C pz 44 2.194593 2 C pz
287 -2.032162 11 C pz 152 -1.505784 6 C pz
71 -1.101632 3 C pz 395 -0.986814 15 C pz
Vector 130 Occ=0.000000D+00 E= 4.016592D-01
MO Center= 3.3D-02, -2.3D-01, -2.4D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 40.514125 16 C s 338 -31.756121 13 C s
151 22.734704 6 C py 286 19.630709 11 C py
68 -19.214867 3 C s 393 17.813961 15 C px
420 17.512847 16 C px 394 17.257012 15 C py
150 -17.079027 6 C px 178 -14.160508 7 C py
Vector 131 Occ=0.000000D+00 E= 4.071287D-01
MO Center= -4.8D-01, -2.8D-01, -2.4D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 21.973339 4 C s 149 -12.870320 6 C s
151 -10.161898 6 C py 258 10.030019 10 C px
392 8.706747 15 C s 285 -7.790348 11 C px
203 -7.479190 8 C s 284 -7.179229 11 C s
124 -6.794242 5 C py 447 -6.692507 17 C px
Vector 132 Occ=0.000000D+00 E= 4.117198D-01
MO Center= -6.3D-01, -1.8D-01, 9.2D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 14.978888 4 C s 151 -11.625924 6 C py
176 11.673779 7 C s 258 9.969211 10 C px
286 -8.954751 11 C py 259 -8.722587 10 C py
448 8.284425 17 C py 257 -7.786277 10 C s
124 -6.620406 5 C py 447 -6.075826 17 C px
Vector 133 Occ=0.000000D+00 E= 4.136143D-01
MO Center= -3.4D-01, 2.8D-01, -2.4D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 18.799075 11 C py 95 16.820094 4 C s
149 -15.127886 6 C s 43 -15.026062 2 C py
69 -13.215463 3 C px 178 12.103396 7 C py
151 11.124965 6 C py 205 -10.640577 8 C py
41 -8.670866 2 C s 258 8.282062 10 C px
Vector 134 Occ=0.000000D+00 E= 4.191334D-01
MO Center= 1.4D+00, -4.6D-01, -6.5D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 2.842074 6 C pz 449 -2.497224 17 C pz
314 -2.461366 12 O pz 179 -2.251451 7 C pz
341 2.022742 13 C pz 422 1.722598 16 C pz
395 -1.630314 15 C pz 368 -1.110702 14 O pz
260 0.890231 10 C pz 476 0.798475 18 O pz
Vector 135 Occ=0.000000D+00 E= 4.210244D-01
MO Center= 6.7D-01, 6.2D-01, -2.8D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 15.129026 11 C py 420 11.303817 16 C px
176 -10.554125 7 C s 257 10.571444 10 C s
446 10.356904 17 C s 149 -10.194452 6 C s
151 10.118049 6 C py 123 9.205994 5 C px
70 -7.151820 3 C py 205 7.129842 8 C py
Vector 136 Occ=0.000000D+00 E= 4.255790D-01
MO Center= 5.9D-01, -1.7D-01, 2.5D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 50.606882 4 C s 69 -23.829004 3 C px
68 -23.544271 3 C s 96 -22.173960 4 C px
43 -21.021314 2 C py 448 20.252411 17 C py
122 19.921963 5 C s 203 -17.917572 8 C s
420 -17.667769 16 C px 285 16.204100 11 C px
Vector 137 Occ=0.000000D+00 E= 4.324823D-01
MO Center= -1.8D+00, 3.2D-02, 3.4D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 5.537904 8 C pz 233 -2.825405 9 O pz
260 -2.780732 10 C pz 179 -2.534756 7 C pz
314 -1.230975 12 O pz 287 1.169778 11 C pz
449 -1.081915 17 C pz 152 0.978832 6 C pz
44 -0.960965 2 C pz 476 0.749366 18 O pz
Vector 138 Occ=0.000000D+00 E= 4.368570D-01
MO Center= 7.6D-01, -3.9D-01, -1.1D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -9.907520 11 C py 68 9.847666 3 C s
151 -9.358349 6 C py 177 8.105293 7 C px
97 -7.921189 4 C py 122 -7.665503 5 C s
392 7.674401 15 C s 258 -7.529893 10 C px
69 6.914630 3 C px 284 -6.543242 11 C s
Vector 139 Occ=0.000000D+00 E= 4.398264D-01
MO Center= 3.0D-01, -1.0D+00, -4.3D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 46.173016 4 C s 419 -37.887863 16 C s
338 36.407161 13 C s 393 -27.420855 15 C px
420 -27.370108 16 C px 43 -25.086800 2 C py
151 -24.694209 6 C py 392 24.409540 15 C s
177 24.128527 7 C px 258 -19.511296 10 C px
Vector 140 Occ=0.000000D+00 E= 4.437650D-01
MO Center= 9.9D-01, -2.1D-01, 1.1D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 -18.751725 7 C s 151 18.261041 6 C py
286 18.120329 11 C py 284 16.095251 11 C s
257 15.422410 10 C s 338 13.155147 13 C s
178 9.964243 7 C py 259 9.388335 10 C py
419 -9.389148 16 C s 41 -9.323786 2 C s
Vector 141 Occ=0.000000D+00 E= 4.472609D-01
MO Center= 1.8D-01, -1.2D+00, -1.4D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 23.082098 7 C s 257 -22.233446 10 C s
286 -16.139168 11 C py 151 -15.829284 6 C py
338 -15.883098 13 C s 178 -14.228358 7 C py
419 12.541387 16 C s 259 -12.090648 10 C py
43 11.951322 2 C py 41 11.781338 2 C s
Vector 142 Occ=0.000000D+00 E= 4.541877D-01
MO Center= -7.4D-01, 3.2D-01, -3.3D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 26.641367 4 C s 338 22.710393 13 C s
419 -22.321936 16 C s 420 -21.891629 16 C px
393 -20.631917 15 C px 394 -16.322371 15 C py
340 -15.259501 13 C py 446 -15.050664 17 C s
69 -14.829891 3 C px 43 -14.705118 2 C py
Vector 143 Occ=0.000000D+00 E= 4.580547D-01
MO Center= 3.9D-01, -7.2D-01, -7.7D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 12.833176 8 C py 177 8.704172 7 C px
257 8.225312 10 C s 176 -8.157729 7 C s
446 8.138885 17 C s 14 8.049091 1 O s
95 -7.832999 4 C s 151 7.622459 6 C py
339 -6.763395 13 C px 41 -6.487543 2 C s
Vector 144 Occ=0.000000D+00 E= 4.642294D-01
MO Center= -9.7D-01, -8.9D-01, 1.7D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 14.256794 7 C py 259 13.827656 10 C py
392 12.897816 15 C s 95 12.240232 4 C s
473 11.714364 18 O s 43 -9.937819 2 C py
149 -9.788215 6 C s 176 -8.740091 7 C s
177 8.628082 7 C px 286 8.542108 11 C py
Vector 145 Occ=0.000000D+00 E= 4.766415D-01
MO Center= 8.2D-01, -6.6D-01, 3.3D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.403681 3 C s 96 9.732166 4 C px
259 9.115570 10 C py 122 -9.012975 5 C s
392 7.405813 15 C s 286 -7.226916 11 C py
340 7.117471 13 C py 285 -6.380267 11 C px
284 -6.346512 11 C s 448 -6.272996 17 C py
Vector 146 Occ=0.000000D+00 E= 4.790468D-01
MO Center= 2.7D+00, -1.3D+00, -7.5D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 8.399169 11 C pz 341 -8.105202 13 C pz
260 -5.029965 10 C pz 395 3.768663 15 C pz
449 3.031329 17 C pz 368 3.012910 14 O pz
422 -2.439139 16 C pz 314 -2.258681 12 O pz
125 0.678049 5 C pz 152 -0.650135 6 C pz
Vector 147 Occ=0.000000D+00 E= 4.827441D-01
MO Center= 9.2D-02, -2.6D-02, -5.9D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 5.288025 17 C px 393 4.658183 15 C px
178 4.613984 7 C py 285 4.048026 11 C px
394 -3.916585 15 C py 530 -3.625416 23 H s
97 3.516684 4 C py 205 -3.485741 8 C py
258 -3.385872 10 C px 96 3.193793 4 C px
Vector 148 Occ=0.000000D+00 E= 4.964008D-01
MO Center= 8.0D-01, -1.3D-01, -1.1D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 -9.872865 10 C py 122 9.159813 5 C s
150 -8.220538 6 C px 178 -7.896354 7 C py
123 7.522021 5 C px 68 -6.831412 3 C s
394 -6.692222 15 C py 96 -6.603962 4 C px
530 -5.474387 23 H s 284 5.353890 11 C s
Vector 149 Occ=0.000000D+00 E= 5.009869D-01
MO Center= 2.1D-01, -9.0D-01, 1.9D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 12.741388 10 C px 421 11.145717 16 C py
285 -10.418438 11 C px 95 9.527330 4 C s
177 9.291809 7 C px 204 -9.337534 8 C px
340 8.157669 13 C py 392 7.880154 15 C s
311 -7.572021 12 O s 339 7.236550 13 C px
Vector 150 Occ=0.000000D+00 E= 5.067247D-01
MO Center= 1.9D-01, 1.2D+00, -1.4D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 -12.390467 8 C py 176 11.914212 7 C s
95 10.828498 4 C s 257 -10.495851 10 C s
258 10.023188 10 C px 177 -9.785061 7 C px
419 8.117994 16 C s 122 7.757204 5 C s
42 7.437191 2 C px 68 -7.306519 3 C s
Vector 151 Occ=0.000000D+00 E= 5.142721D-01
MO Center= -2.7D-01, -4.8D-01, -2.2D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 21.223302 4 C s 149 -21.301252 6 C s
68 16.346095 3 C s 122 -16.311011 5 C s
392 15.668267 15 C s 340 14.867723 13 C py
284 -13.540077 11 C s 97 -13.204729 4 C py
394 13.012399 15 C py 419 12.799496 16 C s
Vector 152 Occ=0.000000D+00 E= 5.254328D-01
MO Center= -2.3D-01, -2.5D-01, -1.7D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 29.396475 8 C py 257 23.448370 10 C s
176 -23.100344 7 C s 446 20.364655 17 C s
151 19.751852 6 C py 286 16.767870 11 C py
41 -15.902377 2 C s 68 14.347146 3 C s
258 -13.619692 10 C px 420 12.964823 16 C px
Vector 153 Occ=0.000000D+00 E= 5.350407D-01
MO Center= 1.4D-01, -4.2D-01, -2.1D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 32.176863 8 C py 176 -21.658950 7 C s
419 -21.133005 16 C s 257 20.915999 10 C s
68 17.805944 3 C s 338 16.546450 13 C s
446 16.066750 17 C s 177 14.078664 7 C px
41 -13.611805 2 C s 258 -13.253526 10 C px
Vector 154 Occ=0.000000D+00 E= 5.465330D-01
MO Center= -6.0D-01, 3.6D-01, -9.7D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 22.375014 8 C py 446 15.941356 17 C s
257 14.013977 10 C s 176 -12.177840 7 C s
41 -11.563101 2 C s 151 11.526383 6 C py
393 9.541981 15 C px 178 -8.582804 7 C py
259 -8.307144 10 C py 420 7.354332 16 C px
Vector 155 Occ=0.000000D+00 E= 5.520285D-01
MO Center= -4.8D-01, -7.4D-01, -8.5D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 13.886118 8 C py 95 -12.262585 4 C s
176 -9.287774 7 C s 446 9.314441 17 C s
284 9.068775 11 C s 392 -8.559269 15 C s
257 8.403539 10 C s 447 -7.579513 17 C px
419 -7.024776 16 C s 420 6.299537 16 C px
Vector 156 Occ=0.000000D+00 E= 5.645009D-01
MO Center= -5.1D-01, -2.9D-01, -8.8D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 13.507401 4 C s 177 11.044915 7 C px
205 10.394560 8 C py 68 9.504587 3 C s
258 -9.403228 10 C px 122 -7.902353 5 C s
149 -6.644528 6 C s 41 -6.529231 2 C s
392 6.305305 15 C s 284 -6.210219 11 C s
Vector 157 Occ=0.000000D+00 E= 5.759729D-01
MO Center= 1.5D-01, 1.1D-01, -2.8D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 -11.721748 15 C s 205 11.033759 8 C py
284 8.948214 11 C s 446 8.627770 17 C s
151 8.577866 6 C py 95 -7.949787 4 C s
97 7.800411 4 C py 70 -7.421619 3 C py
176 -7.296120 7 C s 41 -6.435493 2 C s
Vector 158 Occ=0.000000D+00 E= 5.848351D-01
MO Center= -4.4D-01, -8.7D-01, -4.9D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 18.609192 4 C s 43 -13.950235 2 C py
338 12.211455 13 C s 419 -12.269541 16 C s
393 -10.991376 15 C px 340 -10.896078 13 C py
151 -10.601080 6 C py 420 -10.485956 16 C px
69 -9.791454 3 C px 203 -9.361944 8 C s
Vector 159 Occ=0.000000D+00 E= 5.908220D-01
MO Center= 6.2D-01, 3.2D+00, -1.3D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 2.098740 6 C pz 44 1.787663 2 C pz
71 -1.326041 3 C pz 125 -1.256727 5 C pz
179 -1.221239 7 C pz 206 -0.770035 8 C pz
341 -0.773680 13 C pz 314 -0.620005 12 O pz
17 -0.433781 1 O pz 94 0.430444 4 C pz
Vector 160 Occ=0.000000D+00 E= 5.953860D-01
MO Center= 1.1D+00, 8.2D-02, 1.3D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 14.820042 11 C py 284 10.523630 11 C s
258 8.448450 10 C px 176 -8.073331 7 C s
340 -7.790041 13 C py 365 7.443346 14 O s
446 7.323524 17 C s 257 6.936339 10 C s
177 -6.565921 7 C px 392 -6.380285 15 C s
Vector 161 Occ=0.000000D+00 E= 6.135861D-01
MO Center= 3.9D-01, 2.6D+00, -4.6D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 8.464139 11 C py 258 8.190038 10 C px
178 7.939650 7 C py 284 6.502929 11 C s
177 -6.193133 7 C px 257 6.210955 10 C s
176 -5.713582 7 C s 313 5.621406 12 O py
42 5.519471 2 C px 285 -5.237301 11 C px
Vector 162 Occ=0.000000D+00 E= 6.169327D-01
MO Center= -1.1D-01, -8.7D-01, -1.0D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 16.714885 4 C s 205 -15.814601 8 C py
257 -14.263945 10 C s 151 -13.669463 6 C py
446 -12.810983 17 C s 68 -11.378993 3 C s
176 10.854743 7 C s 420 -10.021402 16 C px
230 8.952707 9 O s 448 8.808868 17 C py
Vector 163 Occ=0.000000D+00 E= 6.237671D-01
MO Center= 3.6D-02, 2.7D+00, 9.6D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.033812 8 C pz 152 -0.883649 6 C pz
67 0.876092 3 C pz 287 0.836093 11 C pz
260 -0.752842 10 C pz 94 0.642239 4 C pz
125 0.637190 5 C pz 63 -0.572582 3 C pz
40 0.481937 2 C pz 98 -0.443766 4 C pz
Vector 164 Occ=0.000000D+00 E= 6.353481D-01
MO Center= 6.9D-02, 2.0D-01, -1.7D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.890293 10 C pz 449 -1.833792 17 C pz
287 -1.405331 11 C pz 44 -0.980230 2 C pz
422 0.845198 16 C pz 148 -0.788232 6 C pz
314 0.614332 12 O pz 283 -0.593758 11 C pz
179 0.568415 7 C pz 341 0.559382 13 C pz
Vector 165 Occ=0.000000D+00 E= 6.385947D-01
MO Center= 5.1D-01, 1.1D+00, 1.7D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 9.402652 6 C py 340 8.462899 13 C py
69 6.888951 3 C px 393 6.514160 15 C px
43 5.876719 2 C py 448 -5.628885 17 C py
42 -5.391059 2 C px 95 -5.267443 4 C s
420 4.902956 16 C px 177 4.592413 7 C px
Vector 166 Occ=0.000000D+00 E= 6.418743D-01
MO Center= 3.9D-01, -1.4D+00, 1.4D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.221820 8 C pz 422 1.126200 16 C pz
449 -1.112752 17 C pz 71 0.702935 3 C pz
98 -0.558927 4 C pz 341 -0.511009 13 C pz
418 -0.501477 16 C pz 121 0.489559 5 C pz
44 -0.485761 2 C pz 68 -0.465384 3 C s
Vector 167 Occ=0.000000D+00 E= 6.421714D-01
MO Center= 3.5D-01, 1.3D+00, -1.1D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.264229 3 C s 419 -13.885655 16 C s
122 -12.376502 5 C s 177 12.282796 7 C px
257 10.964125 10 C s 338 10.972599 13 C s
176 -9.850939 7 C s 258 -9.891439 10 C px
205 8.266541 8 C py 178 7.896729 7 C py
Vector 168 Occ=0.000000D+00 E= 6.488373D-01
MO Center= 7.9D-01, -1.9D+00, -2.9D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 8.767389 10 C px 393 -8.217478 15 C px
177 -7.993894 7 C px 340 -7.684031 13 C py
68 -7.517136 3 C s 205 -7.342513 8 C py
151 -6.729337 6 C py 122 6.558898 5 C s
446 -6.167877 17 C s 257 -5.635574 10 C s
Vector 169 Occ=0.000000D+00 E= 6.509489D-01
MO Center= 5.4D-01, 1.1D+00, 5.9D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.665542 3 C pz 179 1.618034 7 C pz
287 1.602722 11 C pz 44 -1.417484 2 C pz
98 -1.231188 4 C pz 260 -1.203842 10 C pz
152 -1.179251 6 C pz 422 -0.868874 16 C pz
449 0.867490 17 C pz 67 -0.814291 3 C pz
Vector 170 Occ=0.000000D+00 E= 6.517986D-01
MO Center= -1.1D+00, 2.8D+00, -3.6D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 30.924066 4 C s 69 -19.795232 3 C px
68 -17.130551 3 C s 122 14.881975 5 C s
149 -13.482795 6 C s 96 -12.841419 4 C px
258 12.315909 10 C px 43 -11.211833 2 C py
41 -10.784436 2 C s 489 -9.379657 19 H s
Vector 171 Occ=0.000000D+00 E= 6.702614D-01
MO Center= 1.5D-01, -1.7D+00, 1.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.890295 7 C pz 206 -1.700482 8 C pz
152 -1.210315 6 C pz 287 1.018139 11 C pz
418 -0.895234 16 C pz 341 -0.812151 13 C pz
71 0.761137 3 C pz 98 -0.710216 4 C pz
67 -0.683356 3 C pz 44 -0.618290 2 C pz
Vector 172 Occ=0.000000D+00 E= 6.763846D-01
MO Center= -1.1D+00, -8.5D-01, -7.0D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -24.937552 16 C s 338 23.447820 13 C s
95 18.659981 4 C s 420 -15.630085 16 C px
176 -15.016829 7 C s 43 -13.909420 2 C py
392 12.965248 15 C s 393 -12.655487 15 C px
258 -12.227184 10 C px 68 11.121645 3 C s
Vector 173 Occ=0.000000D+00 E= 6.839861D-01
MO Center= 6.2D-01, 1.3D+00, 2.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 10.936358 11 C s 338 10.495941 13 C s
122 9.164328 5 C s 96 -8.938748 4 C px
419 -8.729488 16 C s 68 -8.212002 3 C s
151 7.975273 6 C py 340 -7.892934 13 C py
392 -7.891123 15 C s 176 -6.954413 7 C s
Vector 174 Occ=0.000000D+00 E= 6.917640D-01
MO Center= 8.7D-02, -1.7D+00, -1.1D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 22.236031 4 C s 68 -18.048604 3 C s
122 15.313696 5 C s 257 -15.152002 10 C s
176 13.495536 7 C s 448 12.508820 17 C py
205 -12.168617 8 C py 96 -11.153451 4 C px
258 10.280963 10 C px 420 -10.178351 16 C px
Vector 175 Occ=0.000000D+00 E= 7.005555D-01
MO Center= 6.5D-01, 2.0D+00, 3.8D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 1.747451 4 C pz 125 -1.676979 5 C pz
94 -1.491430 4 C pz 121 1.438111 5 C pz
260 1.384740 10 C pz 71 -0.864477 3 C pz
449 -0.845453 17 C pz 395 -0.771592 15 C pz
422 0.739722 16 C pz 206 -0.642193 8 C pz
Vector 176 Occ=0.000000D+00 E= 7.023542D-01
MO Center= 5.6D-02, -3.7D-01, -4.8D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 18.865280 6 C py 286 17.730341 11 C py
176 -15.059949 7 C s 257 15.066459 10 C s
41 -12.176984 2 C s 446 12.137173 17 C s
205 11.104669 8 C py 420 7.678595 16 C px
149 -7.429904 6 C s 394 7.295324 15 C py
Vector 177 Occ=0.000000D+00 E= 7.057703D-01
MO Center= -2.4D-01, -4.4D-01, 8.1D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 10.771658 11 C py 420 8.766018 16 C px
419 7.875840 16 C s 446 7.425039 17 C s
338 -7.343350 13 C s 151 7.171392 6 C py
392 -6.952840 15 C s 549 5.852049 25 H s
177 -5.107166 7 C px 258 5.121560 10 C px
Vector 178 Occ=0.000000D+00 E= 7.130060D-01
MO Center= -2.9D-01, 1.1D+00, -3.3D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 6.115096 7 C pz 152 -3.022222 6 C pz
44 -2.781070 2 C pz 206 -2.399367 8 C pz
287 -1.906544 11 C pz 125 1.720716 5 C pz
341 1.537152 13 C pz 98 -1.355855 4 C pz
71 1.230036 3 C pz 40 -1.067987 2 C pz
Vector 179 Occ=0.000000D+00 E= 7.183707D-01
MO Center= -1.4D-02, -1.5D-01, 3.9D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.582401 7 C pz 152 -2.076605 6 C pz
206 -1.557349 8 C pz 395 1.332123 15 C pz
341 -1.138240 13 C pz 40 -1.079667 2 C pz
67 1.067830 3 C pz 391 -1.069949 15 C pz
422 -0.875421 16 C pz 260 0.866180 10 C pz
Vector 180 Occ=0.000000D+00 E= 7.228881D-01
MO Center= 2.4D-01, -6.5D-01, -1.7D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 3.799995 10 C pz 287 -2.631509 11 C pz
395 -2.270497 15 C pz 449 -2.153695 17 C pz
422 2.116384 16 C pz 341 1.901140 13 C pz
44 1.491701 2 C pz 71 -1.138692 3 C pz
391 1.106333 15 C pz 206 -1.097956 8 C pz
Vector 181 Occ=0.000000D+00 E= 7.251844D-01
MO Center= -8.2D-01, 5.4D-01, 2.8D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -17.858349 11 C py 149 17.340956 6 C s
257 -14.807076 10 C s 176 14.405015 7 C s
95 -13.349571 4 C s 151 -12.441357 6 C py
41 11.968283 2 C s 43 10.987681 2 C py
446 -8.839843 17 C s 392 -8.345192 15 C s
Vector 182 Occ=0.000000D+00 E= 7.294348D-01
MO Center= -5.1D-01, 4.1D-01, -2.3D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 11.039090 7 C s 257 -9.859793 10 C s
338 -8.177735 13 C s 41 7.661186 2 C s
419 7.620466 16 C s 43 7.344379 2 C py
95 -7.105026 4 C s 149 6.991717 6 C s
69 6.728702 3 C px 151 -6.461127 6 C py
Vector 183 Occ=0.000000D+00 E= 7.417599D-01
MO Center= 4.6D-02, 7.2D-01, 1.6D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 13.532086 7 C s 286 -12.910888 11 C py
257 -11.987514 10 C s 178 -7.246515 7 C py
446 -6.927111 17 C s 205 -6.890026 8 C py
95 6.440692 4 C s 151 -6.441423 6 C py
258 6.297028 10 C px 68 -6.199999 3 C s
Vector 184 Occ=0.000000D+00 E= 7.435861D-01
MO Center= 3.3D-01, -3.7D-01, 1.1D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 15.448916 6 C py 286 12.634036 11 C py
446 12.525775 17 C s 257 10.872220 10 C s
205 9.409494 8 C py 394 9.235113 15 C py
420 9.223167 16 C px 393 9.153674 15 C px
419 8.207419 16 C s 176 -8.008686 7 C s
Vector 185 Occ=0.000000D+00 E= 7.445083D-01
MO Center= -3.3D-01, 3.5D-01, -1.1D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 6.209570 10 C pz 287 -3.815830 11 C pz
449 -2.700098 17 C pz 206 -2.464644 8 C pz
341 1.789923 13 C pz 125 1.716600 5 C pz
179 1.624606 7 C pz 98 -1.532270 4 C pz
152 -1.417263 6 C pz 71 1.155752 3 C pz
Vector 186 Occ=0.000000D+00 E= 7.591829D-01
MO Center= -1.8D-01, 2.7D-01, 9.1D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 11.613926 13 C s 419 -10.258272 16 C s
284 9.818383 11 C s 176 -8.719051 7 C s
69 -8.230845 3 C px 340 -7.999775 13 C py
286 7.226537 11 C py 393 -6.915533 15 C px
124 6.865831 5 C py 41 -6.379245 2 C s
Vector 187 Occ=0.000000D+00 E= 7.613570D-01
MO Center= -4.2D-02, -1.0D-01, -5.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 2.202185 11 C pz 152 -1.722463 6 C pz
341 -1.349720 13 C pz 175 1.055881 7 C pz
44 0.994085 2 C pz 148 0.974641 6 C pz
422 -0.908097 16 C pz 40 -0.820566 2 C pz
125 0.801901 5 C pz 395 0.799102 15 C pz
Vector 188 Occ=0.000000D+00 E= 7.684167D-01
MO Center= 2.0D-01, -3.0D-01, -1.7D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 15.723546 4 C s 151 14.200337 6 C py
149 -13.782539 6 C s 41 -12.936110 2 C s
257 12.405137 10 C s 286 12.319099 11 C py
176 -12.243484 7 C s 205 9.207571 8 C py
446 8.060536 17 C s 177 8.011414 7 C px
Vector 189 Occ=0.000000D+00 E= 7.687469D-01
MO Center= -8.8D-02, -7.9D-01, 1.5D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 1.696349 11 C pz 445 1.377513 17 C pz
152 -1.020108 6 C pz 341 -0.998226 13 C pz
283 -0.893942 11 C pz 418 -0.861249 16 C pz
44 0.820345 2 C pz 256 -0.799626 10 C pz
449 -0.786030 17 C pz 148 0.694719 6 C pz
Vector 190 Occ=0.000000D+00 E= 7.749519D-01
MO Center= -1.7D-01, -7.5D-01, 5.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.487593 7 C pz 152 -2.166020 6 C pz
44 -2.059290 2 C pz 202 -1.360693 8 C pz
422 1.246840 16 C pz 337 -1.164557 13 C pz
395 -1.133778 15 C pz 71 1.123359 3 C pz
287 1.110167 11 C pz 260 -1.073195 10 C pz
Vector 191 Occ=0.000000D+00 E= 7.803043D-01
MO Center= 9.3D-02, 1.0D+00, -2.7D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 19.264535 7 C s 151 -17.212379 6 C py
257 -16.295655 10 C s 338 -14.833289 13 C s
419 13.151749 16 C s 284 -12.461174 11 C s
41 12.007589 2 C s 205 -12.024400 8 C py
286 -11.449716 11 C py 97 -11.277473 4 C py
Vector 192 Occ=0.000000D+00 E= 7.830819D-01
MO Center= 4.1D-01, -5.2D-01, 4.5D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.652338 7 C pz 152 -2.200334 6 C pz
287 1.821686 11 C pz 206 -1.574043 8 C pz
337 -1.546062 13 C pz 449 1.229782 17 C pz
260 -1.100763 10 C pz 40 -0.933279 2 C pz
391 0.781952 15 C pz 202 0.756367 8 C pz
Vector 193 Occ=0.000000D+00 E= 7.966652D-01
MO Center= -2.7D-01, 1.5D+00, -3.9D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 30.207132 4 C s 392 18.600031 15 C s
149 -18.004541 6 C s 43 -14.924825 2 C py
69 -10.983380 3 C px 178 10.604344 7 C py
203 -10.066381 8 C s 177 9.556260 7 C px
41 -9.035501 2 C s 286 8.623072 11 C py
Vector 194 Occ=0.000000D+00 E= 8.019691D-01
MO Center= 6.2D-01, 1.7D+00, 4.1D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -1.667929 11 C pz 260 1.590274 10 C pz
449 -1.401350 17 C pz 341 1.328587 13 C pz
422 1.144390 16 C pz 395 -1.036118 15 C pz
179 -0.833393 7 C pz 283 0.814549 11 C pz
445 0.791194 17 C pz 67 -0.681909 3 C pz
Vector 195 Occ=0.000000D+00 E= 8.085957D-01
MO Center= 1.6D-01, -1.8D+00, 5.8D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 11.488340 10 C s 421 -11.436970 16 C py
122 -11.329007 5 C s 68 11.212741 3 C s
394 11.187882 15 C py 446 10.998503 17 C s
205 10.427697 8 C py 95 -10.327109 4 C s
96 9.813747 4 C px 393 8.808020 15 C px
Vector 196 Occ=0.000000D+00 E= 8.185577D-01
MO Center= 9.0D-02, -5.2D-01, 1.1D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 3.497023 10 C pz 449 -2.413267 17 C pz
287 -2.364866 11 C pz 179 -1.947076 7 C pz
152 1.705760 6 C pz 256 -1.466874 10 C pz
422 1.113166 16 C pz 148 -0.858298 6 C pz
341 0.862159 13 C pz 125 -0.769288 5 C pz
Vector 197 Occ=0.000000D+00 E= 8.304171D-01
MO Center= 9.9D-02, 4.3D-01, 5.9D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -5.248166 11 C pz 260 5.211194 10 C pz
152 4.779000 6 C pz 179 -4.515787 7 C pz
44 2.502436 2 C pz 341 2.464127 13 C pz
125 -2.265125 5 C pz 449 -1.933814 17 C pz
175 1.888360 7 C pz 148 -1.572817 6 C pz
Vector 198 Occ=0.000000D+00 E= 8.339353D-01
MO Center= 3.7D-01, 2.1D+00, -8.4D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 39.573110 4 C s 149 -18.585098 6 C s
392 15.439017 15 C s 43 -13.503171 2 C py
203 -13.022253 8 C s 96 -12.759898 4 C px
97 -12.513764 4 C py 448 11.846678 17 C py
41 -10.194785 2 C s 69 -9.961329 3 C px
Vector 199 Occ=0.000000D+00 E= 8.439632D-01
MO Center= -8.5D-01, 2.7D-01, 1.2D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.220669 7 C pz 445 0.990966 17 C pz
179 -0.983087 7 C pz 44 0.779077 2 C pz
283 0.765812 11 C pz 40 -0.733235 2 C pz
152 0.709857 6 C pz 449 -0.674951 17 C pz
422 0.669831 16 C pz 202 -0.636198 8 C pz
Vector 200 Occ=0.000000D+00 E= 8.510052D-01
MO Center= 4.6D-01, 1.2D-01, -7.2D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 14.233385 4 C s 176 10.123951 7 C s
419 9.605615 16 C s 178 -9.445449 7 C py
257 -9.081064 10 C s 338 -8.562288 13 C s
258 7.818496 10 C px 97 -6.672243 4 C py
259 -6.368437 10 C py 284 -6.309522 11 C s
Vector 201 Occ=0.000000D+00 E= 8.571632D-01
MO Center= 9.1D-01, -1.9D+00, -5.9D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 -12.511152 7 C s 419 -12.131671 16 C s
338 12.007458 13 C s 95 11.825410 4 C s
257 10.458964 10 C s 205 9.799817 8 C py
41 -9.436639 2 C s 43 -8.770372 2 C py
258 -8.716552 10 C px 393 -8.177529 15 C px
Vector 202 Occ=0.000000D+00 E= 8.656865D-01
MO Center= -3.2D-01, 1.0D+00, 1.9D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 17.734222 4 C s 69 -7.650342 3 C px
448 7.620674 17 C py 43 -6.737665 2 C py
123 -6.544640 5 C px 420 -6.404203 16 C px
177 -5.845456 7 C px 257 -5.819765 10 C s
64 5.696679 3 C s 68 -5.470609 3 C s
Vector 203 Occ=0.000000D+00 E= 8.667005D-01
MO Center= 3.5D-01, -8.7D-01, 3.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.461834 7 C pz 314 1.325821 12 O pz
148 -1.314707 6 C pz 283 -1.241453 11 C pz
206 -1.228786 8 C pz 256 1.035780 10 C pz
260 0.942958 10 C pz 175 0.924896 7 C pz
287 -0.840107 11 C pz 152 -0.734733 6 C pz
Vector 204 Occ=0.000000D+00 E= 8.710249D-01
MO Center= 3.3D-01, 1.6D+00, -3.2D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 6.784118 4 C s 68 5.589144 3 C s
421 -4.858437 16 C py 123 4.819731 5 C px
257 4.012817 10 C s 65 -3.870243 3 C px
178 3.584118 7 C py 14 3.426551 1 O s
39 -3.377314 2 C py 174 -3.306030 7 C py
Vector 205 Occ=0.000000D+00 E= 8.767042D-01
MO Center= 8.5D-01, -2.2D+00, 1.5D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 14.909905 6 C s 286 -13.044539 11 C py
95 -10.987850 4 C s 394 -10.216666 15 C py
176 9.876966 7 C s 259 -9.666910 10 C py
392 -9.429974 15 C s 122 8.925715 5 C s
257 -8.285226 10 C s 68 -7.630620 3 C s
Vector 206 Occ=0.000000D+00 E= 8.826362D-01
MO Center= -1.2D-02, 2.3D+00, -9.6D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -9.156097 3 C s 64 8.935552 3 C s
151 8.674832 6 C py 69 -8.271595 3 C px
205 -7.939465 8 C py 122 7.590513 5 C s
95 6.745274 4 C s 286 6.205594 11 C py
70 5.873092 3 C py 92 4.848664 4 C px
Vector 207 Occ=0.000000D+00 E= 8.918746D-01
MO Center= -2.9D-01, 3.0D-02, 6.9D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -0.775785 3 C pz 40 0.730331 2 C pz
148 -0.732766 6 C pz 121 0.667573 5 C pz
337 -0.616633 13 C pz 418 0.613052 16 C pz
283 0.589555 11 C pz 125 -0.559618 5 C pz
152 0.547437 6 C pz 445 -0.448470 17 C pz
Vector 208 Occ=0.000000D+00 E= 8.966136D-01
MO Center= 2.1D-01, -1.9D-01, 2.2D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 6.944536 15 C s 151 -5.272537 6 C py
118 4.910410 5 C s 415 -4.837895 16 C s
70 -4.567958 3 C py 205 4.455170 8 C py
258 -4.188570 10 C px 259 -3.538495 10 C py
123 3.334706 5 C px 286 -3.060829 11 C py
Vector 209 Occ=0.000000D+00 E= 9.069254D-01
MO Center= 1.7D-02, -3.6D-01, 7.6D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 15.201814 13 C s 419 -15.159972 16 C s
176 -10.929738 7 C s 393 -9.253742 15 C px
340 -7.336931 13 C py 43 -7.192347 2 C py
284 6.891435 11 C s 257 6.726308 10 C s
41 -6.562203 2 C s 259 5.915749 10 C py
Vector 210 Occ=0.000000D+00 E= 9.142694D-01
MO Center= 8.4D-02, -3.7D-01, -5.7D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 9.157400 11 C py 284 7.026128 11 C s
68 -6.887408 3 C s 151 6.166659 6 C py
69 -5.469300 3 C px 392 -5.484735 15 C s
122 5.195175 5 C s 177 -4.971866 7 C px
124 4.791247 5 C py 96 -4.652769 4 C px
Vector 211 Occ=0.000000D+00 E= 9.166744D-01
MO Center= 2.4D-01, 2.3D-01, 5.9D-04, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 1.726496 10 C pz 283 -1.635093 11 C pz
148 -1.198609 6 C pz 337 1.126337 13 C pz
202 -1.001387 8 C pz 175 0.902077 7 C pz
121 0.799189 5 C pz 391 -0.746584 15 C pz
179 0.680430 7 C pz 445 -0.654391 17 C pz
Vector 212 Occ=0.000000D+00 E= 9.192487D-01
MO Center= 7.1D-01, 1.4D-02, 9.7D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 23.780139 4 C s 392 12.316542 15 C s
118 9.824269 5 C s 151 -9.754082 6 C py
149 -9.137295 6 C s 420 -8.721988 16 C px
43 -7.814963 2 C py 177 7.426112 7 C px
203 -7.400199 8 C s 284 -6.837794 11 C s
Vector 213 Occ=0.000000D+00 E= 9.241225D-01
MO Center= 4.9D-01, 1.1D+00, -2.9D-04, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 13.677848 8 C py 68 8.356423 3 C s
177 8.280345 7 C px 259 -7.857985 10 C py
258 -6.196136 10 C px 122 -6.116485 5 C s
446 6.053378 17 C s 178 -5.104872 7 C py
173 4.879486 7 C px 145 -4.546459 6 C s
Vector 214 Occ=0.000000D+00 E= 9.324500D-01
MO Center= -6.2D-01, 7.9D-01, -3.3D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.718699 8 C pz 256 -1.714163 10 C pz
283 1.577046 11 C pz 175 -1.072266 7 C pz
94 -0.847509 4 C pz 314 -0.848153 12 O pz
67 0.788867 3 C pz 152 0.687203 6 C pz
148 0.639614 6 C pz 233 -0.539003 9 O pz
Vector 215 Occ=0.000000D+00 E= 9.389585D-01
MO Center= 3.8D-03, -3.4D-01, 9.7D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 7.224574 6 C py 419 6.729812 16 C s
420 5.920569 16 C px 393 5.875702 15 C px
446 5.738921 17 C s 258 5.709075 10 C px
338 -5.647503 13 C s 199 5.529391 8 C s
174 4.624107 7 C py 95 -4.374516 4 C s
Vector 216 Occ=0.000000D+00 E= 9.445043D-01
MO Center= 6.1D-01, -3.4D-01, -1.2D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 27.830103 4 C s 151 -14.306646 6 C py
393 -12.582110 15 C px 420 -12.278215 16 C px
448 10.778476 17 C py 203 -9.743466 8 C s
43 -9.548928 2 C py 340 -9.550677 13 C py
69 -9.098027 3 C px 338 9.051029 13 C s
Vector 217 Occ=0.000000D+00 E= 9.494837D-01
MO Center= 1.7D-01, 7.3D-01, -5.5D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.759053 2 C py 65 7.228936 3 C px
147 -6.819619 6 C py 43 6.374081 2 C py
118 6.187682 5 C s 95 -5.935414 4 C s
174 5.942617 7 C py 120 -5.706578 5 C py
442 5.469724 17 C s 14 -5.023518 1 O s
Vector 218 Occ=0.000000D+00 E= 9.607679D-01
MO Center= 3.6D-01, -1.4D+00, 1.8D-05, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 0.780392 10 C pz 418 -0.552546 16 C pz
175 0.503510 7 C pz 148 -0.494749 6 C pz
256 -0.444803 10 C pz 391 0.432826 15 C pz
287 -0.430097 11 C pz 294 -0.427437 11 C d -1
337 -0.418782 13 C pz 395 -0.420622 15 C pz
Vector 219 Occ=0.000000D+00 E= 9.636357D-01
MO Center= -1.2D-01, -1.1D+00, 4.2D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
418 -1.036852 16 C pz 391 0.992714 15 C pz
148 -0.676960 6 C pz 175 0.665061 7 C pz
202 -0.622279 8 C pz 152 0.593241 6 C pz
287 -0.587126 11 C pz 445 0.562470 17 C pz
40 -0.505179 2 C pz 67 0.472536 3 C pz
Vector 220 Occ=0.000000D+00 E= 9.698751D-01
MO Center= 4.3D-01, -2.7D-01, -3.4D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 10.498195 4 C s 43 -8.089685 2 C py
392 8.107016 15 C s 146 7.918350 6 C px
173 6.798279 7 C px 149 -6.546727 6 C s
178 6.028735 7 C py 199 5.862859 8 C s
64 4.965757 3 C s 336 4.969489 13 C py
Vector 221 Occ=0.000000D+00 E= 9.949346D-01
MO Center= 7.1D-01, -5.1D-01, -2.3D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 11.092657 11 C py 151 9.336746 6 C py
176 -8.329379 7 C s 257 7.790342 10 C s
178 6.881027 7 C py 284 6.357317 11 C s
259 6.270622 10 C py 95 -5.821978 4 C s
334 5.172641 13 C s 389 -4.858401 15 C px
Vector 222 Occ=0.000000D+00 E= 9.980057D-01
MO Center= -6.3D-04, 8.2D-01, -1.6D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 -10.986284 12 O s 199 10.013314 8 C s
259 7.305111 10 C py 388 -7.142502 15 C s
177 6.677275 7 C px 68 6.581218 3 C s
95 -6.605912 4 C s 282 5.927097 11 C py
178 5.615675 7 C py 335 -5.523777 13 C px
Vector 223 Occ=0.000000D+00 E= 9.990741D-01
MO Center= 6.2D-01, 3.1D-01, 1.3D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 -1.105839 15 C pz 337 1.082024 13 C pz
418 0.989249 16 C pz 283 -0.861199 11 C pz
256 0.783618 10 C pz 445 -0.771529 17 C pz
121 -0.573244 5 C pz 148 0.562019 6 C pz
125 0.412901 5 C pz 161 -0.410429 6 C d 1
Vector 224 Occ=0.000000D+00 E= 1.000629D+00
MO Center= 2.1D-01, -1.5D+00, -3.1D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 8.467631 16 C s 444 8.505569 17 C py
338 -8.146734 13 C s 416 -7.777829 16 C px
259 -7.637481 10 C py 253 -7.213418 10 C s
178 -6.805838 7 C py 393 6.659513 15 C px
176 5.894980 7 C s 38 -5.773003 2 C px
Vector 225 Occ=0.000000D+00 E= 1.013980D+00
MO Center= -5.6D-01, -9.5D-01, 2.4D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
444 9.320905 17 C py 95 -8.300207 4 C s
281 7.350525 11 C px 473 6.875120 18 O s
286 -6.747073 11 C py 149 6.501218 6 C s
254 6.463443 10 C px 334 -6.495566 13 C s
416 -6.316440 16 C px 255 6.246597 10 C py
Vector 226 Occ=0.000000D+00 E= 1.036113D+00
MO Center= 2.0D-02, 1.2D+00, -1.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 11.424503 6 C py 419 10.609365 16 C s
286 9.437789 11 C py 446 9.416229 17 C s
393 8.759050 15 C px 313 8.539597 12 O py
178 -7.829713 7 C py 420 7.810474 16 C px
281 7.343851 11 C px 338 -7.346983 13 C s
Vector 227 Occ=0.000000D+00 E= 1.039727D+00
MO Center= -2.7D-02, 1.2D+00, -1.8D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 8.229121 8 C py 311 -6.806945 12 O s
419 -6.105526 16 C s 176 -5.881411 7 C s
257 5.628299 10 C s 200 -5.355930 8 C px
14 5.226900 1 O s 338 5.225950 13 C s
68 5.082224 3 C s 230 -4.699464 9 O s
Vector 228 Occ=0.000000D+00 E= 1.051965D+00
MO Center= 9.3D-02, -8.5D-01, -1.1D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
443 -8.641310 17 C px 415 8.175475 16 C s
313 8.015309 12 O py 199 7.914800 8 C s
255 -7.817058 10 C py 258 7.757762 10 C px
473 -7.384669 18 O s 254 7.294810 10 C px
392 -6.179652 15 C s 284 5.605612 11 C s
Vector 229 Occ=0.000000D+00 E= 1.055455D+00
MO Center= 3.5D-01, -6.5D-01, 2.2D-04, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.250385 7 C pz 337 -1.022793 13 C pz
40 -0.932511 2 C pz 202 -0.849924 8 C pz
67 0.840321 3 C pz 283 0.677857 11 C pz
287 0.599471 11 C pz 148 -0.566132 6 C pz
391 0.552447 15 C pz 121 0.510464 5 C pz
Vector 230 Occ=0.000000D+00 E= 1.067244D+00
MO Center= -4.3D-01, -9.8D-02, 1.8D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 8.031349 4 C s 41 -7.543342 2 C s
14 7.013393 1 O s 172 -6.317660 7 C s
205 6.012011 8 C py 286 5.461516 11 C py
38 5.429687 2 C px 69 -5.221256 3 C px
338 5.098321 13 C s 311 -5.068276 12 O s
Vector 231 Occ=0.000000D+00 E= 1.083413D+00
MO Center= -2.3D-01, 9.8D-01, -3.5D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.350074 7 C pz 40 -1.138949 2 C pz
256 0.947217 10 C pz 202 -0.812132 8 C pz
445 -0.810171 17 C pz 67 0.771724 3 C pz
506 -0.756282 20 H pz 418 0.534360 16 C pz
546 -0.526792 24 H pz 44 -0.501337 2 C pz
Vector 232 Occ=0.000000D+00 E= 1.086874D+00
MO Center= -9.4D-02, -9.9D-01, -1.4D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.485302 3 C s 205 13.221452 8 C py
122 -10.985667 5 C s 95 -10.593464 4 C s
285 -10.379745 11 C px 96 8.803987 4 C px
420 7.497624 16 C px 257 7.413695 10 C s
69 7.164484 3 C px 150 6.175493 6 C px
Vector 233 Occ=0.000000D+00 E= 1.092590D+00
MO Center= 1.9D-02, 3.3D-01, 2.5D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 8.761559 6 C py 37 7.877486 2 C s
311 7.909429 12 O s 118 -7.575326 5 C s
338 -6.934673 13 C s 176 6.789132 7 C s
419 6.718068 16 C s 286 -6.547799 11 C py
200 -6.248264 8 C px 43 5.954831 2 C py
Vector 234 Occ=0.000000D+00 E= 1.098246D+00
MO Center= -1.5D-01, 3.5D-01, 2.7D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 9.248737 4 C s 151 -6.425979 6 C py
38 5.620001 2 C px 415 5.304348 16 C s
146 4.980841 6 C px 64 -4.867677 3 C s
392 4.860174 15 C s 280 -4.533425 11 C s
443 -4.395989 17 C px 311 -4.233468 12 O s
Vector 235 Occ=0.000000D+00 E= 1.113269D+00
MO Center= 6.4D-01, -7.1D-01, 5.5D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 12.286805 3 C s 336 -11.683880 13 C py
281 11.541078 11 C px 176 -9.637449 7 C s
254 9.412968 10 C px 388 -9.116139 15 C s
286 8.719306 11 C py 91 -8.603428 4 C s
415 8.625350 16 C s 257 8.188976 10 C s
Vector 236 Occ=0.000000D+00 E= 1.120962D+00
MO Center= 9.8D-01, 2.0D+00, -5.2D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.049093 5 C pz 94 -1.692760 4 C pz
148 -1.276952 6 C pz 256 -1.016496 10 C pz
526 -0.999651 22 H pz 67 0.959869 3 C pz
445 0.743768 17 C pz 506 -0.554108 20 H pz
105 0.520787 4 C d -1 98 0.493405 4 C pz
Vector 237 Occ=0.000000D+00 E= 1.130954D+00
MO Center= -2.1D-01, -1.8D-01, 6.1D-04, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.744651 3 C s 122 -10.199284 5 C s
177 8.739538 7 C px 257 7.908847 10 C s
205 7.594041 8 C py 176 -7.430550 7 C s
258 -7.337787 10 C px 282 -6.568883 11 C py
392 6.340591 15 C s 311 5.958145 12 O s
Vector 238 Occ=0.000000D+00 E= 1.132366D+00
MO Center= 2.3D-01, 1.3D+00, -7.7D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 1.314026 10 C pz 67 1.301809 3 C pz
94 -1.306304 4 C pz 152 -1.222169 6 C pz
283 -1.155429 11 C pz 179 1.124563 7 C pz
148 0.874863 6 C pz 175 -0.817292 7 C pz
287 0.585470 11 C pz 132 0.577578 5 C d -1
Vector 239 Occ=0.000000D+00 E= 1.139191D+00
MO Center= -3.4D-01, -7.6D-01, 1.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 10.611045 16 C s 258 10.020507 10 C px
338 -8.903323 13 C s 205 -8.154130 8 C py
68 -7.674391 3 C s 201 -6.892476 8 C py
177 -5.680330 7 C px 335 -5.549572 13 C px
149 -5.476967 6 C s 286 5.386153 11 C py
Vector 240 Occ=0.000000D+00 E= 1.146859D+00
MO Center= 4.3D-01, -6.6D-01, -1.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 11.234862 6 C py 257 10.970171 10 C s
415 -10.440403 16 C s 205 10.358728 8 C py
446 9.686342 17 C s 37 8.852720 2 C s
122 -8.813569 5 C s 68 8.679586 3 C s
442 8.720733 17 C s 258 -8.523408 10 C px
Vector 241 Occ=0.000000D+00 E= 1.160355D+00
MO Center= 5.9D-01, -1.9D-01, 4.0D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 2.068244 11 C pz 260 -1.876622 10 C pz
418 -1.459575 16 C pz 391 1.402234 15 C pz
341 -1.023756 13 C pz 148 0.973994 6 C pz
94 0.938310 4 C pz 314 -0.910746 12 O pz
445 0.907970 17 C pz 67 -0.857786 3 C pz
Vector 242 Occ=0.000000D+00 E= 1.176972D+00
MO Center= 4.3D-01, 1.2D+00, 7.4D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 14.019007 5 C s 91 -12.914180 4 C s
64 12.148826 3 C s 281 -9.889760 11 C px
37 -9.174723 2 C s 253 -8.665226 10 C s
334 8.648249 13 C s 172 -7.778722 7 C s
176 7.424147 7 C s 286 -7.453789 11 C py
Vector 243 Occ=0.000000D+00 E= 1.191673D+00
MO Center= 1.8D-01, -3.4D-01, -2.0D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.877575 2 C pz 121 0.647934 5 C pz
256 0.629072 10 C pz 445 -0.627873 17 C pz
546 -0.616931 24 H pz 67 -0.604422 3 C pz
536 -0.602231 23 H pz 80 -0.512654 3 C d 1
449 -0.508842 17 C pz 506 0.507617 20 H pz
Vector 244 Occ=0.000000D+00 E= 1.197427D+00
MO Center= 2.4D-01, -1.2D+00, 1.8D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 12.992043 8 C py 68 10.019855 3 C s
257 9.805521 10 C s 176 -9.622817 7 C s
419 -9.418611 16 C s 281 -8.887151 11 C px
334 8.354306 13 C s 415 7.917732 16 C s
253 -7.757357 10 C s 122 -7.671241 5 C s
Vector 245 Occ=0.000000D+00 E= 1.206866D+00
MO Center= -2.1D-03, 2.5D-01, -6.1D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.171438 7 C pz 206 -1.548449 8 C pz
44 -1.397734 2 C pz 148 -1.228528 6 C pz
260 1.229556 10 C pz 175 1.078521 7 C pz
152 -0.907624 6 C pz 314 0.875407 12 O pz
13 -0.819995 1 O pz 287 -0.810420 11 C pz
Vector 246 Occ=0.000000D+00 E= 1.221621D+00
MO Center= -1.3D-01, 1.6D+00, 1.5D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 13.602735 7 C s 253 13.441652 10 C s
442 -9.476820 17 C s 257 7.644519 10 C s
176 -7.155197 7 C s 286 6.917899 11 C py
39 6.805197 2 C py 64 -6.778674 3 C s
199 -6.621297 8 C s 68 6.464099 3 C s
Vector 247 Occ=0.000000D+00 E= 1.227622D+00
MO Center= -7.8D-01, 1.5D+00, -5.3D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 28.355400 2 C s 172 -14.207262 7 C s
174 -11.907998 7 C py 255 10.648888 10 C py
442 9.426472 17 C s 64 -9.197107 3 C s
173 9.086148 7 C px 39 -7.679700 2 C py
176 -7.178019 7 C s 257 6.777817 10 C s
Vector 248 Occ=0.000000D+00 E= 1.232873D+00
MO Center= -3.3D-02, -5.4D-02, 2.2D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 2.022154 10 C pz 287 -1.557608 11 C pz
44 1.131146 2 C pz 283 -1.124624 11 C pz
256 1.076479 10 C pz 445 -1.060157 17 C pz
314 0.981615 12 O pz 418 0.948112 16 C pz
449 -0.946154 17 C pz 13 0.917605 1 O pz
Vector 249 Occ=0.000000D+00 E= 1.241052D+00
MO Center= -5.3D-01, 1.2D-01, 1.5D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 26.148998 6 C s 280 16.107081 11 C s
173 -15.953557 7 C px 118 -15.748050 5 C s
253 -14.848699 10 C s 64 -13.760740 3 C s
172 -13.477198 7 C s 91 11.431497 4 C s
415 -11.165308 16 C s 442 10.773019 17 C s
Vector 250 Occ=0.000000D+00 E= 1.241681D+00
MO Center= -1.6D+00, 1.5D+00, -1.6D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.636457 2 C pz 179 -2.361405 7 C pz
13 1.820732 1 O pz 17 -1.369478 1 O pz
175 1.165170 7 C pz 71 -1.144092 3 C pz
40 -0.972615 2 C pz 152 0.909879 6 C pz
148 -0.692463 6 C pz 9 -0.654411 1 O pz
Vector 251 Occ=0.000000D+00 E= 1.257028D+00
MO Center= -6.2D-01, -1.2D+00, -1.8D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 21.951705 7 C s 442 20.905245 17 C s
145 -18.808494 6 C s 91 -13.560186 4 C s
64 12.372702 3 C s 118 11.673551 5 C s
205 -11.380476 8 C py 176 11.232229 7 C s
415 -11.271572 16 C s 257 -10.833619 10 C s
Vector 252 Occ=0.000000D+00 E= 1.268903D+00
MO Center= -9.0D-01, 5.5D-01, -1.5D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 10.057243 8 C py 199 9.893769 8 C s
64 9.315591 3 C s 91 -9.080685 4 C s
257 8.773439 10 C s 176 -8.708474 7 C s
388 8.514482 15 C s 68 7.229779 3 C s
177 6.917718 7 C px 335 6.142914 13 C px
Vector 253 Occ=0.000000D+00 E= 1.269848D+00
MO Center= -2.1D+00, -2.4D+00, 2.6D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.125944 17 C pz 260 -2.784005 10 C pz
472 2.113315 18 O pz 476 -1.647957 18 O pz
422 -1.312603 16 C pz 179 0.960092 7 C pz
44 -0.951734 2 C pz 287 0.827581 11 C pz
468 -0.738691 18 O pz 256 0.634436 10 C pz
Vector 254 Occ=0.000000D+00 E= 1.277831D+00
MO Center= 1.8D-01, 2.3D-02, -3.0D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 23.398602 11 C s 91 -19.319232 4 C s
145 -18.859047 6 C s 118 18.724722 5 C s
334 -17.222822 13 C s 388 17.169094 15 C s
415 -16.577783 16 C s 254 -15.679406 10 C px
64 13.311881 3 C s 119 -10.515184 5 C px
Vector 255 Occ=0.000000D+00 E= 1.288068D+00
MO Center= -9.3D-01, 7.3D-02, 8.7D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 21.860372 10 C s 201 13.970164 8 C py
172 -13.634607 7 C s 37 9.103831 2 C s
173 9.119972 7 C px 91 9.005136 4 C s
64 -8.709506 3 C s 254 -8.601642 10 C px
442 -8.172615 17 C s 257 -7.192285 10 C s
Vector 256 Occ=0.000000D+00 E= 1.289434D+00
MO Center= -3.9D-01, -2.3D-02, -6.2D-04, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.552563 8 C pz 229 1.551052 9 O pz
233 -1.391138 9 O pz 310 -1.340573 12 O pz
314 1.093141 12 O pz 152 -0.833931 6 C pz
287 -0.609903 11 C pz 215 -0.544841 8 C d 1
225 -0.488405 9 O pz 306 0.448661 12 O pz
Vector 257 Occ=0.000000D+00 E= 1.303142D+00
MO Center= -4.2D-02, 4.7D-01, -9.3D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 22.851616 10 C s 388 -13.798261 15 C s
91 -13.373320 4 C s 64 13.036315 3 C s
280 -11.759639 11 C s 442 -11.203745 17 C s
415 9.726190 16 C s 199 -9.597884 8 C s
334 9.199558 13 C s 172 8.332361 7 C s
Vector 258 Occ=0.000000D+00 E= 1.313119D+00
MO Center= 5.4D-01, -1.5D+00, -4.4D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -1.693226 11 C pz 341 1.664674 13 C pz
260 1.591131 10 C pz 206 -1.107494 8 C pz
449 -1.108989 17 C pz 364 1.092660 14 O pz
179 1.026042 7 C pz 445 1.023019 17 C pz
368 -0.961509 14 O pz 350 0.890411 13 C d 1
Vector 259 Occ=0.000000D+00 E= 1.316261D+00
MO Center= -3.1D-01, 1.2D+00, 1.0D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 -13.761387 11 C s 172 13.315388 7 C s
39 9.859715 2 C py 254 9.594871 10 C px
91 -9.060509 4 C s 334 7.851685 13 C s
201 -7.173364 8 C py 253 7.034634 10 C s
118 6.897379 5 C s 388 -6.733163 15 C s
Vector 260 Occ=0.000000D+00 E= 1.328529D+00
MO Center= 3.7D-01, -3.2D-01, 4.7D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 2.117668 8 C pz 179 -1.602734 7 C pz
341 1.511006 13 C pz 229 1.367503 9 O pz
310 1.301652 12 O pz 152 1.268232 6 C pz
233 -1.208473 9 O pz 364 1.095658 14 O pz
368 -1.032961 14 O pz 148 -0.959864 6 C pz
Vector 261 Occ=0.000000D+00 E= 1.338264D+00
MO Center= 6.4D-01, -1.3D+00, -4.8D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 -18.024452 16 C s 145 16.992869 6 C s
172 -17.011852 7 C s 118 -15.027699 5 C s
91 13.460011 4 C s 64 -11.657296 3 C s
37 10.881038 2 C s 280 10.271744 11 C s
442 7.824170 17 C s 443 7.419061 17 C px
Vector 262 Occ=0.000000D+00 E= 1.349312D+00
MO Center= 9.9D-01, -8.9D-01, 4.1D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 13.360274 2 C s 64 -12.968604 3 C s
145 8.953105 6 C s 174 -8.901397 7 C py
253 -8.892927 10 C s 335 8.198088 13 C px
38 7.588184 2 C px 388 7.250929 15 C s
280 6.872043 11 C s 201 -6.360400 8 C py
Vector 263 Occ=0.000000D+00 E= 1.355866D+00
MO Center= 4.0D-01, 2.1D+00, -4.7D-04, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.124679 7 C pz 132 -0.957060 5 C d -1
152 -0.899880 6 C pz 51 -0.866162 2 C d -1
78 -0.758029 3 C d -1 134 -0.713747 5 C d 1
107 -0.682256 4 C d 1 67 0.637054 3 C pz
53 0.565087 2 C d 1 526 -0.505450 22 H pz
Vector 264 Occ=0.000000D+00 E= 1.367608D+00
MO Center= 2.1D-01, -9.2D-01, 1.5D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -20.688694 15 C s 415 19.399280 16 C s
334 19.091837 13 C s 255 -15.943945 10 C py
442 -14.114052 17 C s 199 13.747525 8 C s
282 10.535521 11 C py 389 8.651093 15 C px
443 -8.616823 17 C px 416 8.436912 16 C px
Vector 265 Occ=0.000000D+00 E= 1.367922D+00
MO Center= 2.1D-01, -6.1D-01, -2.2D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 1.047425 10 C pz 456 -0.820047 17 C d -1
202 -0.717531 8 C pz 348 -0.710923 13 C d -1
388 -0.687031 15 C s 260 -0.658106 10 C pz
415 0.653181 16 C s 334 0.638716 13 C s
152 -0.630549 6 C pz 341 0.575384 13 C pz
Vector 266 Occ=0.000000D+00 E= 1.374051D+00
MO Center= 1.9D+00, -1.2D+00, 1.3D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 3.087069 11 C pz 341 -3.073039 13 C pz
260 -2.014588 10 C pz 364 -1.594676 14 O pz
368 1.427423 14 O pz 395 1.415121 15 C pz
310 1.073229 12 O pz 314 -0.958413 12 O pz
449 0.884441 17 C pz 337 0.858687 13 C pz
Vector 267 Occ=0.000000D+00 E= 1.377469D+00
MO Center= 4.1D-02, 4.5D-01, -2.2D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 22.778512 10 C s 442 -18.375816 17 C s
255 -15.125187 10 C py 37 14.803085 2 C s
174 -13.540484 7 C py 444 -9.654029 17 C py
282 9.427933 11 C py 64 -9.170888 3 C s
388 -9.049305 15 C s 172 -8.908547 7 C s
Vector 268 Occ=0.000000D+00 E= 1.383028D+00
MO Center= 4.7D-01, 8.9D-01, 6.0D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 19.446801 7 C py 118 18.970385 5 C s
199 18.530155 8 C s 37 -17.151598 2 C s
147 -13.316785 6 C py 145 -12.854094 6 C s
253 -12.764568 10 C s 64 10.377650 3 C s
91 -9.639057 4 C s 38 -8.820300 2 C px
Vector 269 Occ=0.000000D+00 E= 1.390507D+00
MO Center= 5.9D-01, 4.1D-01, -6.9D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 12.256214 7 C s 442 11.416239 17 C s
146 8.393883 6 C px 91 7.866243 4 C s
280 -7.372848 11 C s 255 6.746489 10 C py
64 -5.682788 3 C s 118 -5.441063 5 C s
173 5.169896 7 C px 392 5.149456 15 C s
Vector 270 Occ=0.000000D+00 E= 1.404873D+00
MO Center= -4.2D-02, 8.4D-01, -7.2D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.753118 7 C pz 260 -1.448377 10 C pz
287 1.443555 11 C pz 152 -1.284289 6 C pz
175 -1.246104 7 C pz 449 1.002652 17 C pz
44 -0.985773 2 C pz 80 0.905059 3 C d 1
51 -0.815005 2 C d -1 161 0.711087 6 C d 1
Vector 271 Occ=0.000000D+00 E= 1.406605D+00
MO Center= -1.3D-01, 1.3D+00, 5.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 14.446808 8 C s 255 -14.210272 10 C py
172 -12.333568 7 C s 442 -10.721045 17 C s
64 10.533890 3 C s 145 -9.979145 6 C s
39 -8.577339 2 C py 120 -8.173153 5 C py
200 6.933603 8 C px 37 6.004620 2 C s
Vector 272 Occ=0.000000D+00 E= 1.410237D+00
MO Center= -7.3D-02, 5.9D-01, 4.4D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 8.733567 8 C s 253 -6.463595 10 C s
172 -5.478870 7 C s 120 5.437235 5 C py
200 5.288972 8 C px 65 -4.746839 3 C px
415 4.591960 16 C s 68 4.496255 3 C s
39 -4.340997 2 C py 92 -4.310951 4 C px
Vector 273 Occ=0.000000D+00 E= 1.410662D+00
MO Center= 4.0D-01, -3.2D-01, 3.2D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 1.055979 15 C d 1 431 0.872680 16 C d 1
186 -0.838906 7 C d -1 107 -0.823820 4 C d 1
337 0.692813 13 C pz 267 -0.676301 10 C d -1
40 0.643806 2 C pz 80 -0.542937 3 C d 1
445 -0.533686 17 C pz 152 0.430034 6 C pz
Vector 274 Occ=0.000000D+00 E= 1.418744D+00
MO Center= 1.9D-01, -2.0D+00, -1.3D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 10.394283 5 C s 257 -9.590495 10 C s
389 9.309891 15 C px 37 -9.006106 2 C s
176 8.848577 7 C s 145 -8.666426 6 C s
416 8.460693 16 C px 205 -8.413862 8 C py
68 -7.525384 3 C s 174 7.117410 7 C py
Vector 275 Occ=0.000000D+00 E= 1.426449D+00
MO Center= 3.5D-01, 5.5D-02, -8.5D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 13.544220 4 C s 149 -8.323893 6 C s
442 -7.943293 17 C s 392 6.044227 15 C s
415 5.617588 16 C s 280 4.888855 11 C s
284 -4.713607 11 C s 334 -4.673099 13 C s
43 -4.627971 2 C py 201 4.291965 8 C py
Vector 276 Occ=0.000000D+00 E= 1.427441D+00
MO Center= -2.0D-01, 2.1D+00, 5.3D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 14.940255 8 C s 118 -10.808931 5 C s
95 10.186993 4 C s 174 9.777323 7 C py
39 8.999020 2 C py 68 -8.903367 3 C s
200 7.234570 8 C px 96 -6.966658 4 C px
65 6.559301 3 C px 254 6.559094 10 C px
Vector 277 Occ=0.000000D+00 E= 1.443868D+00
MO Center= 8.7D-01, 3.9D-01, -9.8D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 9.339846 5 C s 122 -9.345100 5 C s
149 -8.911487 6 C s 392 8.735481 15 C s
91 -8.501065 4 C s 68 7.885172 3 C s
340 6.785068 13 C py 95 6.436788 4 C s
97 -6.292480 4 C py 284 -6.042346 11 C s
Vector 278 Occ=0.000000D+00 E= 1.459228D+00
MO Center= 3.4D-01, 9.8D-01, -4.8D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.005776 3 C d -1 256 0.978490 10 C pz
105 -0.871410 4 C d -1 310 -0.721501 12 O pz
296 -0.683752 11 C d 1 456 -0.636334 17 C d -1
132 -0.605384 5 C d -1 159 -0.603410 6 C d -1
431 -0.582119 16 C d 1 148 -0.545166 6 C pz
Vector 279 Occ=0.000000D+00 E= 1.460979D+00
MO Center= 5.0D-01, -1.6D+00, 7.5D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 17.055999 13 C s 280 -11.769053 11 C s
37 -10.160236 2 C s 173 -9.833767 7 C px
335 -8.317883 13 C px 390 -8.301811 15 C py
254 7.961974 10 C px 442 -8.000020 17 C s
415 7.910254 16 C s 444 7.849033 17 C py
Vector 280 Occ=0.000000D+00 E= 1.465835D+00
MO Center= 3.8D-02, -9.4D-01, 3.0D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 1.202539 11 C pz 260 -1.031291 10 C pz
283 -0.932225 11 C pz 269 -0.776351 10 C d 1
429 -0.723560 16 C d -1 152 -0.715369 6 C pz
188 0.699488 7 C d 1 213 -0.685423 8 C d -1
431 -0.683773 16 C d 1 402 0.639607 15 C d -1
Vector 281 Occ=0.000000D+00 E= 1.471236D+00
MO Center= -4.1D-02, 8.6D-01, -9.1D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 10.064298 4 C s 419 -9.444163 16 C s
338 8.489888 13 C s 37 -8.442204 2 C s
420 -7.330987 16 C px 174 7.078520 7 C py
393 -7.034331 15 C px 43 -6.591085 2 C py
145 6.437336 6 C s 199 6.147535 8 C s
Vector 282 Occ=0.000000D+00 E= 1.482084D+00
MO Center= 1.5D-01, 2.8D-01, 1.1D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 17.196745 8 C s 172 -11.471386 7 C s
334 9.226370 13 C s 255 -8.577735 10 C py
442 -8.295300 17 C s 286 8.167609 11 C py
37 7.850093 2 C s 257 7.843645 10 C s
280 -7.507090 11 C s 446 7.145740 17 C s
Vector 283 Occ=0.000000D+00 E= 1.490799D+00
MO Center= 2.3D-01, 4.9D-01, 1.3D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 15.151778 8 C s 151 -13.258629 6 C py
257 -10.341074 10 C s 176 9.017394 7 C s
174 8.739548 7 C py 286 -8.168159 11 C py
145 -7.914647 6 C s 446 -7.927722 17 C s
41 7.258164 2 C s 253 -7.285828 10 C s
Vector 284 Occ=0.000000D+00 E= 1.503813D+00
MO Center= -2.2D-01, -2.3D-01, -2.6D-04, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -1.137903 10 C d -1 202 1.090759 8 C pz
215 -0.986066 8 C d 1 186 0.979800 7 C d -1
404 0.606240 15 C d 1 206 -0.577352 8 C pz
107 0.553501 4 C d 1 431 0.524956 16 C d 1
134 -0.492745 5 C d 1 152 -0.494009 6 C pz
Vector 285 Occ=0.000000D+00 E= 1.508808D+00
MO Center= 1.9D-01, 1.9D+00, 8.4D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 12.240836 2 C s 118 -11.949814 5 C s
91 10.051470 4 C s 66 8.459415 3 C py
172 8.423260 7 C s 93 -7.893012 4 C py
64 -7.680187 3 C s 146 7.178410 6 C px
173 6.152314 7 C px 145 -5.986942 6 C s
Vector 286 Occ=0.000000D+00 E= 1.510825D+00
MO Center= 1.4D-01, 6.5D-02, 1.7D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 14.322537 10 C px 444 14.314188 17 C py
95 -12.333726 4 C s 255 10.246597 10 C py
281 10.066435 11 C px 442 9.491762 17 C s
416 -9.049874 16 C px 280 -8.097651 11 C s
420 7.878588 16 C px 174 -7.682378 7 C py
Vector 287 Occ=0.000000D+00 E= 1.533738D+00
MO Center= 7.9D-01, -1.4D+00, -5.0D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 10.704282 11 C s 254 -7.087284 10 C px
336 -7.040979 13 C py 95 -6.143887 4 C s
388 -5.765443 15 C s 338 -5.476855 13 C s
43 5.065679 2 C py 37 5.005402 2 C s
91 4.895060 4 C s 419 4.825372 16 C s
Vector 288 Occ=0.000000D+00 E= 1.543654D+00
MO Center= 3.7D-01, -1.2D+00, 1.0D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 10.213495 7 C s 338 -9.887040 13 C s
419 9.673330 16 C s 442 9.575111 17 C s
146 8.821917 6 C px 39 -7.482448 2 C py
286 -7.449768 11 C py 120 7.406999 5 C py
257 -7.248611 10 C s 255 7.057551 10 C py
Vector 289 Occ=0.000000D+00 E= 1.553425D+00
MO Center= -6.3D-03, -1.2D+00, 3.5D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 16.054593 17 C s 334 -13.895162 13 C s
254 11.689005 10 C px 281 11.726922 11 C px
173 -9.207722 7 C px 415 -8.621720 16 C s
417 -8.325433 16 C py 146 -7.606524 6 C px
39 6.503688 2 C py 253 6.403276 10 C s
Vector 290 Occ=0.000000D+00 E= 1.565785D+00
MO Center= -1.2D+00, 1.3D+00, -7.4D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 9.173481 7 C px 254 -8.867474 10 C px
201 8.262358 8 C py 146 7.988553 6 C px
69 6.868694 3 C px 37 6.814728 2 C s
281 -5.926675 11 C px 64 -5.775065 3 C s
199 -5.778968 8 C s 340 5.767856 13 C py
Vector 291 Occ=0.000000D+00 E= 1.572568D+00
MO Center= -6.4D-01, -4.7D-01, -1.5D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.293466 8 C s 95 6.884188 4 C s
174 5.969602 7 C py 340 -5.310447 13 C py
388 5.219030 15 C s 68 -4.643455 3 C s
253 -4.659112 10 C s 420 -4.542614 16 C px
37 -4.483633 2 C s 145 -4.419755 6 C s
Vector 292 Occ=0.000000D+00 E= 1.597924D+00
MO Center= 4.3D-01, 1.8D+00, 3.1D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.442902 6 C pz 125 -1.280532 5 C pz
134 1.208099 5 C d 1 71 -1.200935 3 C pz
98 1.204405 4 C pz 44 1.166951 2 C pz
148 -1.153712 6 C pz 105 1.136536 4 C d -1
179 -1.091443 7 C pz 67 1.007258 3 C pz
Vector 293 Occ=0.000000D+00 E= 1.598176D+00
MO Center= 8.1D-01, 2.8D+00, -3.1D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 17.956842 4 C s 149 -11.668673 6 C s
43 -9.549389 2 C py 69 -9.395543 3 C px
286 8.274031 11 C py 41 -7.734758 2 C s
96 -7.295731 4 C px 392 6.736579 15 C s
203 -6.130409 8 C s 199 5.678992 8 C s
Vector 294 Occ=0.000000D+00 E= 1.600123D+00
MO Center= -1.3D+00, -1.9D+00, 7.5D-04, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 -11.337387 17 C s 173 10.800893 7 C px
280 10.601767 11 C s 254 -9.873309 10 C px
420 -8.601343 16 C px 37 7.805696 2 C s
255 -7.840567 10 C py 151 -7.499194 6 C py
172 -7.518137 7 C s 199 7.202115 8 C s
Vector 295 Occ=0.000000D+00 E= 1.615745D+00
MO Center= 4.7D-01, -2.3D+00, 2.5D-04, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 -1.306955 16 C d -1 337 -1.280941 13 C pz
402 1.280955 15 C d -1 422 1.266546 16 C pz
445 1.266321 17 C pz 283 1.232309 11 C pz
449 -1.207815 17 C pz 341 1.198252 13 C pz
395 -1.197015 15 C pz 418 -1.141448 16 C pz
Vector 296 Occ=0.000000D+00 E= 1.619349D+00
MO Center= 3.1D-01, -5.2D-01, -5.9D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -17.659075 11 C px 146 17.305373 6 C px
173 17.305740 7 C px 255 -15.643830 10 C py
254 -15.456678 10 C px 39 -14.988117 2 C py
174 -14.999333 7 C py 444 -14.865873 17 C py
37 13.261967 2 C s 147 12.753873 6 C py
Vector 297 Occ=0.000000D+00 E= 1.626808D+00
MO Center= -1.2D+00, 2.4D-01, 1.8D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 10.411646 8 C s 254 10.107015 10 C px
444 9.501810 17 C py 253 -9.240811 10 C s
172 -8.532546 7 C s 281 7.271368 11 C px
95 -6.898340 4 C s 336 -6.858489 13 C py
416 -6.739986 16 C px 145 5.479695 6 C s
Vector 298 Occ=0.000000D+00 E= 1.657913D+00
MO Center= 5.2D-01, -1.8D-01, 8.8D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 1.123107 11 C d 1 269 1.096615 10 C d 1
105 -0.948877 4 C d -1 134 -0.898643 5 C d 1
161 0.853699 6 C d 1 431 -0.848146 16 C d 1
456 -0.839718 17 C d -1 175 -0.763063 7 C pz
44 -0.745828 2 C pz 98 -0.747564 4 C pz
Vector 299 Occ=0.000000D+00 E= 1.692935D+00
MO Center= -8.0D-01, -7.3D-01, 8.4D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 9.553806 11 C s 145 -7.668116 6 C s
259 -6.512529 10 C py 173 6.136870 7 C px
178 -6.068825 7 C py 254 -6.056364 10 C px
442 -6.030966 17 C s 549 4.867585 25 H s
419 4.808071 16 C s 338 -4.777778 13 C s
Vector 300 Occ=0.000000D+00 E= 1.698247D+00
MO Center= 2.7D-02, 9.7D-01, -9.8D-04, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -1.280043 6 C d 1 132 1.218114 5 C d -1
188 -1.206000 7 C d 1 107 0.966438 4 C d 1
51 -0.955700 2 C d -1 80 0.896211 3 C d 1
294 0.653570 11 C d -1 159 0.616541 6 C d -1
186 -0.612592 7 C d -1 287 -0.615351 11 C pz
Vector 301 Occ=0.000000D+00 E= 1.700453D+00
MO Center= 4.7D-02, 4.3D-01, 5.2D-04, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 8.452489 8 C s 37 -6.051560 2 C s
282 5.757340 11 C py 336 5.675824 13 C py
174 5.159618 7 C py 255 -4.789117 10 C py
280 -4.678908 11 C s 286 4.079316 11 C py
257 3.651002 10 C s 39 3.542027 2 C py
Vector 302 Occ=0.000000D+00 E= 1.716435D+00
MO Center= 1.1D-01, -3.6D-01, -1.7D-04, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
444 10.054581 17 C py 255 8.704418 10 C py
254 7.289364 10 C px 281 7.177071 11 C px
416 -6.252821 16 C px 442 6.163496 17 C s
39 5.624981 2 C py 173 -5.519166 7 C px
37 -5.391085 2 C s 253 -5.186517 10 C s
Vector 303 Occ=0.000000D+00 E= 1.743525D+00
MO Center= 4.7D-01, -1.7D+00, 7.7D-05, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 4.612656 10 C s 280 -4.568316 11 C s
147 -4.059559 6 C py 120 -3.497967 5 C py
334 -3.475966 13 C s 421 -3.089136 16 C py
393 -2.907798 15 C px 151 -2.693158 6 C py
529 2.693456 23 H s 390 2.659818 15 C py
Vector 304 Occ=0.000000D+00 E= 1.750921D+00
MO Center= 2.7D-01, 1.0D+00, 2.7D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 7.496494 6 C s 95 7.126673 4 C s
172 -4.714943 7 C s 281 -4.195802 11 C px
201 3.862567 8 C py 174 3.815374 7 C py
280 -3.722083 11 C s 10 3.574526 1 O s
388 3.457413 15 C s 43 -3.339713 2 C py
Vector 305 Occ=0.000000D+00 E= 1.767282D+00
MO Center= 6.0D-01, 6.2D-01, -7.6D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 7.767197 11 C s 145 -5.770869 6 C s
257 5.357647 10 C s 177 4.824446 7 C px
172 -4.676708 7 C s 176 -4.666237 7 C s
68 4.530715 3 C s 258 -4.231150 10 C px
39 -4.048735 2 C py 205 4.023849 8 C py
Vector 306 Occ=0.000000D+00 E= 1.783215D+00
MO Center= 8.0D-01, 4.4D-01, -4.0D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 7.254308 10 C s 176 -6.156749 7 C s
257 5.315962 10 C s 338 4.887453 13 C s
174 -4.657687 7 C py 286 4.555739 11 C py
419 -4.540319 16 C s 123 4.363579 5 C px
388 -4.283621 15 C s 205 4.245711 8 C py
Vector 307 Occ=0.000000D+00 E= 1.802891D+00
MO Center= 1.4D-01, -5.7D-02, 1.5D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 6.703126 11 C py 199 6.531982 8 C s
419 6.014928 16 C s 151 5.918263 6 C py
280 -5.895227 11 C s 201 5.486561 8 C py
173 5.387051 7 C px 172 -5.167590 7 C s
338 -4.906909 13 C s 149 -4.484447 6 C s
Vector 308 Occ=0.000000D+00 E= 1.829195D+00
MO Center= -1.4D-01, -4.8D-01, 3.8D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 15.827132 8 C s 118 12.349264 5 C s
145 -9.195605 6 C s 254 8.762800 10 C px
91 -8.701929 4 C s 253 -7.784944 10 C s
280 -5.714009 11 C s 442 5.591336 17 C s
334 5.410699 13 C s 469 -5.200543 18 O s
Vector 309 Occ=0.000000D+00 E= 1.836500D+00
MO Center= -3.9D-01, 2.3D+00, -4.4D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 21.257177 4 C s 91 -15.047604 4 C s
64 13.179406 3 C s 37 -12.483849 2 C s
43 -11.280335 2 C py 118 10.859840 5 C s
205 -9.708021 8 C py 392 9.532776 15 C s
173 -9.432726 7 C px 149 -8.858005 6 C s
Vector 310 Occ=0.000000D+00 E= 1.859492D+00
MO Center= 1.6D+00, -2.1D+00, -1.3D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 16.115674 13 C s 415 13.733415 16 C s
280 -13.260041 11 C s 388 -13.164135 15 C s
442 -12.988085 17 C s 255 -7.236789 10 C py
282 6.507476 11 C py 253 6.024309 10 C s
335 -5.993819 13 C px 118 -5.839079 5 C s
Vector 311 Occ=0.000000D+00 E= 1.873868D+00
MO Center= 1.1D+00, -1.5D+00, -2.5D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -10.579595 15 C s 415 9.843695 16 C s
91 9.761170 4 C s 118 -8.830368 5 C s
145 8.247712 6 C s 64 -7.646657 3 C s
334 6.946621 13 C s 286 6.697882 11 C py
176 -6.454447 7 C s 178 6.450062 7 C py
Vector 312 Occ=0.000000D+00 E= 1.882241D+00
MO Center= -9.7D-02, 9.6D-01, -1.4D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 25.876430 4 C s 91 -21.445952 4 C s
118 19.850782 5 C s 64 17.566715 3 C s
145 -11.537316 6 C s 149 -10.186163 6 C s
392 9.518006 15 C s 448 8.342194 17 C py
41 -8.006865 2 C s 203 -7.684735 8 C s
Vector 313 Occ=0.000000D+00 E= 1.889192D+00
MO Center= -1.6D+00, 4.5D-02, 1.3D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.525221 7 C pz 260 -1.240338 10 C pz
44 -1.018925 2 C pz 213 1.004085 8 C d -1
240 -0.888648 9 O d -1 449 0.860480 17 C pz
152 -0.687863 6 C pz 269 0.491468 10 C d 1
287 0.493534 11 C pz 175 -0.486018 7 C pz
Vector 314 Occ=0.000000D+00 E= 1.897144D+00
MO Center= -2.7D-01, 1.9D-01, 8.7D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 11.972448 8 C s 253 -9.888109 10 C s
255 -6.911177 10 C py 172 -6.124157 7 C s
64 5.027588 3 C s 282 5.010126 11 C py
389 4.128418 15 C px 336 4.103113 13 C py
281 -4.016856 11 C px 335 -3.978493 13 C px
Vector 315 Occ=0.000000D+00 E= 1.918074D+00
MO Center= 5.3D-01, -1.9D-01, -8.2D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 9.031528 4 C s 91 -7.285048 4 C s
145 -7.042274 6 C s 442 -6.583289 17 C s
118 6.224757 5 C s 254 -6.096770 10 C px
281 -5.910461 11 C px 173 5.873450 7 C px
151 -5.502997 6 C py 201 5.158923 8 C py
Vector 316 Occ=0.000000D+00 E= 1.938044D+00
MO Center= -6.7D-01, -1.2D-01, 6.4D-05, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 14.371972 17 C s 37 12.832495 2 C s
334 -11.637079 13 C s 388 9.831712 15 C s
253 -9.383295 10 C s 255 9.411100 10 C py
415 -9.224843 16 C s 280 9.016789 11 C s
172 -8.508046 7 C s 64 -8.014597 3 C s
Vector 317 Occ=0.000000D+00 E= 1.943263D+00
MO Center= 5.9D-01, -2.0D+00, 7.8D-05, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.902801 13 C d -1 375 -0.726300 14 O d -1
483 -0.703741 18 O d -1 260 0.583728 10 C pz
556 -0.502446 25 H pz 296 0.492983 11 C d 1
283 -0.474924 11 C pz 449 -0.460181 17 C pz
404 -0.411925 15 C d 1 152 -0.391652 6 C pz
Vector 318 Occ=0.000000D+00 E= 1.948298D+00
MO Center= -2.5D-01, -7.1D-01, 1.4D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.736864 8 C s 64 7.497379 3 C s
37 -6.996494 2 C s 145 6.934126 6 C s
415 -6.028434 16 C s 254 5.715283 10 C px
118 -5.195719 5 C s 442 5.024748 17 C s
253 -4.695052 10 C s 307 -4.062354 12 O s
Vector 319 Occ=0.000000D+00 E= 1.965210D+00
MO Center= -1.2D+00, 1.3D+00, -4.0D-04, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.881325 1 O d -1 51 -0.750120 2 C d -1
310 -0.648068 12 O pz 496 -0.597338 19 H pz
323 -0.514255 12 O d 1 260 0.510455 10 C pz
287 -0.491934 11 C pz 80 0.449309 3 C d 1
78 -0.435581 3 C d -1 294 0.432492 11 C d -1
Vector 320 Occ=0.000000D+00 E= 2.000747D+00
MO Center= 1.3D-01, 3.8D-01, 5.4D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 12.302799 3 C s 37 -10.652303 2 C s
415 9.381705 16 C s 199 8.621065 8 C s
442 -8.158561 17 C s 174 7.348838 7 C py
145 6.119338 6 C s 38 -5.849039 2 C px
118 -5.082763 5 C s 443 -5.100689 17 C px
Vector 321 Occ=0.000000D+00 E= 2.031024D+00
MO Center= 7.6D-01, 2.4D+00, 1.5D-06, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 17.266107 7 C s 145 -15.090620 6 C s
37 -13.720835 2 C s 64 11.843003 3 C s
38 -6.232949 2 C px 253 6.183769 10 C s
92 5.898787 4 C px 91 -5.363956 4 C s
199 -5.169433 8 C s 118 5.032457 5 C s
Vector 322 Occ=0.000000D+00 E= 2.031496D+00
MO Center= 7.1D-02, -6.5D-01, 7.5D-05, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 19.110476 16 C s 388 -16.694126 15 C s
442 -8.083397 17 C s 280 -7.008606 11 C s
334 6.368238 13 C s 335 -6.003469 13 C px
145 -5.929652 6 C s 389 5.057050 15 C px
200 -4.539494 8 C px 443 -4.451292 17 C px
Vector 323 Occ=0.000000D+00 E= 2.052465D+00
MO Center= 2.1D-01, -1.0D+00, -1.1D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 -16.370811 17 C s 253 15.450584 10 C s
415 7.739336 16 C s 443 -6.581062 17 C px
255 -6.146107 10 C py 259 -5.544988 10 C py
280 -5.421142 11 C s 145 -5.119140 6 C s
64 -5.020614 3 C s 37 4.915563 2 C s
Vector 324 Occ=0.000000D+00 E= 2.056618D+00
MO Center= -1.9D-01, 1.7D-01, 1.3D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -0.960894 6 C d -1 51 0.911009 2 C d -1
456 0.707653 17 C d -1 186 0.650885 7 C d -1
310 -0.637760 12 O pz 348 -0.630798 13 C d -1
80 -0.610910 3 C d 1 431 0.585211 16 C d 1
24 -0.575342 1 O d -1 132 -0.570081 5 C d -1
Vector 325 Occ=0.000000D+00 E= 2.066137D+00
MO Center= -2.6D-01, 3.0D-01, 5.5D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 15.544457 6 C s 415 13.913240 16 C s
37 12.730801 2 C s 172 -11.990953 7 C s
173 -10.718338 7 C px 388 -10.082242 15 C s
118 -9.789179 5 C s 442 -9.317916 17 C s
64 -8.520375 3 C s 253 8.416547 10 C s
Vector 326 Occ=0.000000D+00 E= 2.070929D+00
MO Center= -7.2D-01, 4.8D-01, -2.8D-05, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.026862 7 C pz 152 -0.848760 6 C pz
53 -0.822723 2 C d 1 26 -0.701212 1 O d 1
13 0.599554 1 O pz 242 -0.576163 9 O d 1
260 0.562001 10 C pz 202 -0.555020 8 C pz
294 -0.522207 11 C d -1 125 0.497504 5 C pz
Vector 327 Occ=0.000000D+00 E= 2.094437D+00
MO Center= 6.8D-01, 2.0D-01, -4.3D-05, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 22.389293 6 C s 172 -18.965348 7 C s
37 16.223469 2 C s 173 -14.396698 7 C px
199 -13.583423 8 C s 64 -13.051413 3 C s
118 -12.896543 5 C s 174 -12.716016 7 C py
146 -11.714429 6 C px 91 11.100828 4 C s
Vector 328 Occ=0.000000D+00 E= 2.113642D+00
MO Center= -4.6D-01, -1.3D-01, -6.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.934213 2 C d 1 348 -0.714617 13 C d -1
26 0.682850 1 O d 1 456 0.622696 17 C d -1
429 0.572848 16 C d -1 458 0.572092 17 C d 1
188 -0.540735 7 C d 1 13 -0.535125 1 O pz
78 -0.527735 3 C d -1 294 -0.529342 11 C d -1
Vector 329 Occ=0.000000D+00 E= 2.114837D+00
MO Center= 2.3D-01, -1.6D-01, 4.0D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 14.483236 8 C s 174 11.003997 7 C py
118 10.787589 5 C s 37 -10.607364 2 C s
91 -9.954966 4 C s 200 8.297262 8 C px
64 7.218376 3 C s 255 -7.182219 10 C py
147 -7.084760 6 C py 254 6.564608 10 C px
Vector 330 Occ=0.000000D+00 E= 2.119830D+00
MO Center= 7.7D-01, 1.5D+00, 2.0D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 15.216401 7 C s 145 -13.703023 6 C s
91 -11.303115 4 C s 95 -9.948045 4 C s
64 9.066793 3 C s 199 -9.078586 8 C s
118 8.576907 5 C s 254 -7.212121 10 C px
173 6.437162 7 C px 37 -6.234181 2 C s
Vector 331 Occ=0.000000D+00 E= 2.124738D+00
MO Center= -1.3D+00, -1.2D+00, 1.4D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
458 1.129909 17 C d 1 485 0.940032 18 O d 1
287 0.861088 11 C pz 472 -0.802627 18 O pz
260 -0.792755 10 C pz 53 -0.613375 2 C d 1
341 -0.513720 13 C pz 26 -0.485772 1 O d 1
13 0.480908 1 O pz 267 -0.471792 10 C d -1
Vector 332 Occ=0.000000D+00 E= 2.166887D+00
MO Center= -8.7D-01, -7.9D-01, 3.3D-04, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 -16.924286 8 C s 200 -16.188783 8 C px
172 15.571072 7 C s 255 15.244648 10 C py
174 -11.999734 7 C py 253 10.850459 10 C s
442 9.436580 17 C s 145 -8.812933 6 C s
281 8.511869 11 C px 254 6.920153 10 C px
Vector 333 Occ=0.000000D+00 E= 2.176752D+00
MO Center= 5.2D-01, 1.4D+00, -1.1D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 12.819381 7 C s 146 8.909753 6 C px
199 -8.018188 8 C s 145 -7.898773 6 C s
68 6.670408 3 C s 173 5.907674 7 C px
64 -5.852712 3 C s 419 -5.278742 16 C s
122 -5.149750 5 C s 151 -5.122505 6 C py
Vector 334 Occ=0.000000D+00 E= 2.236835D+00
MO Center= 7.3D-01, -1.0D+00, -2.8D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 30.607660 11 C s 253 -27.406414 10 C s
388 18.295797 15 C s 415 -17.050538 16 C s
254 -15.619161 10 C px 334 -13.870215 13 C s
281 -12.693518 11 C px 335 12.069386 13 C px
442 11.812968 17 C s 443 9.956152 17 C px
Vector 335 Occ=0.000000D+00 E= 2.247393D+00
MO Center= 1.2D+00, -7.7D-01, 2.7D-05, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 0.953237 13 C d 1 161 -0.812974 6 C d 1
188 -0.748456 7 C d 1 269 0.747625 10 C d 1
377 0.740859 14 O d 1 296 0.717922 11 C d 1
364 0.717443 14 O pz 159 -0.697719 6 C d -1
213 0.687841 8 C d -1 321 -0.649276 12 O d -1
Vector 336 Occ=0.000000D+00 E= 2.256945D+00
MO Center= 2.8D-01, -6.1D-01, 9.3D-05, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 21.199215 11 C s 253 -17.828911 10 C s
388 14.738218 15 C s 334 -13.210575 13 C s
254 -11.102924 10 C px 415 -11.113922 16 C s
335 10.970325 13 C px 442 10.316594 17 C s
281 -8.627869 11 C px 282 -8.201277 11 C py
Vector 337 Occ=0.000000D+00 E= 2.331466D+00
MO Center= -1.4D+00, -2.7D-02, -1.6D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 1.645175 8 C d 1 229 -1.185003 9 O pz
186 -1.059377 7 C d -1 242 1.061972 9 O d 1
267 0.974182 10 C d -1 456 0.784210 17 C d -1
53 -0.671564 2 C d 1 296 -0.644048 11 C d 1
269 -0.595621 10 C d 1 51 -0.566599 2 C d -1
Vector 338 Occ=0.000000D+00 E= 2.341701D+00
MO Center= 5.7D-01, -9.2D-01, 2.3D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 11.503655 10 C s 281 9.131886 11 C px
388 -7.617797 15 C s 254 6.407469 10 C px
280 -6.378538 11 C s 335 -5.961653 13 C px
282 4.592208 11 C py 307 -4.311221 12 O s
469 -4.037485 18 O s 311 -3.389849 12 O s
Vector 339 Occ=0.000000D+00 E= 2.397467D+00
MO Center= 1.4D+00, -1.1D+00, -3.4D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 1.350353 13 C d 1 294 1.031380 11 C d -1
364 0.897732 14 O pz 377 0.862913 14 O d 1
321 0.829527 12 O d -1 161 0.780841 6 C d 1
152 -0.766077 6 C pz 188 0.764149 7 C d 1
269 -0.765043 10 C d 1 213 -0.735338 8 C d -1
Vector 340 Occ=0.000000D+00 E= 2.420231D+00
MO Center= -1.4D+00, 1.7D+00, -3.0D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.195644 1 O s 488 -6.398847 19 H s
199 -4.196337 8 C s 12 3.972686 1 O py
253 3.960409 10 C s 498 -3.724444 20 H s
54 -3.648634 2 C d 2 176 3.611482 7 C s
257 -3.338628 10 C s 280 -3.335254 11 C s
Vector 341 Occ=0.000000D+00 E= 2.433806D+00
MO Center= -4.0D-01, -6.4D-01, 1.6D-04, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 -6.764420 8 C py 257 -6.591083 10 C s
307 6.385925 12 O s 176 6.222263 7 C s
280 -5.888148 11 C s 446 -5.510375 17 C s
469 -5.346259 18 O s 548 4.529980 25 H s
10 4.276585 1 O s 286 -4.284453 11 C py
Vector 342 Occ=0.000000D+00 E= 2.476000D+00
MO Center= -1.7D+00, 1.2D+00, -1.0D-04, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 6.275147 10 C s 172 5.775467 7 C s
469 5.758876 18 O s 199 -5.583300 8 C s
442 -5.254661 17 C s 37 -4.971007 2 C s
280 -4.668539 11 C s 145 -4.602980 6 C s
14 4.233817 1 O s 200 -3.576173 8 C px
Vector 343 Occ=0.000000D+00 E= 2.511725D+00
MO Center= -1.7D+00, -1.7D+00, 4.9D-04, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -6.668763 16 C s 338 6.510275 13 C s
258 -5.907455 10 C px 145 -5.003312 6 C s
176 -4.783082 7 C s 443 4.683894 17 C px
473 4.543165 18 O s 442 -4.485875 17 C s
447 4.452775 17 C px 280 3.927910 11 C s
Vector 344 Occ=0.000000D+00 E= 2.555333D+00
MO Center= -9.8D-01, -4.0D-01, 8.2D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.535748 2 C s 469 7.761723 18 O s
205 6.675275 8 C py 10 -5.890462 1 O s
442 -5.641548 17 C s 145 -5.354710 6 C s
254 -4.793158 10 C px 307 4.697795 12 O s
548 -4.372089 25 H s 446 4.200942 17 C s
Vector 345 Occ=0.000000D+00 E= 2.597302D+00
MO Center= -1.3D+00, 2.1D+00, -3.1D-04, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 11.072832 2 C s 95 7.201069 4 C s
172 -6.206810 7 C s 145 4.424013 6 C s
118 -4.157856 5 C s 488 4.173300 19 H s
12 -3.968317 1 O py 64 -3.858546 3 C s
498 -3.831223 20 H s 10 -3.723164 1 O s
Vector 346 Occ=0.000000D+00 E= 2.639287D+00
MO Center= -1.4D+00, 1.7D-01, 6.5D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 6.600815 17 C s 253 -4.842271 10 C s
199 3.910084 8 C s 257 -3.454717 10 C s
95 3.368176 4 C s 176 3.283247 7 C s
174 3.179388 7 C py 38 -3.159928 2 C px
205 -3.093485 8 C py 446 -2.935247 17 C s
Vector 347 Occ=0.000000D+00 E= 2.658580D+00
MO Center= 5.2D-02, -7.9D-01, 6.1D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 8.499919 17 C s 307 6.425197 12 O s
37 6.377099 2 C s 174 -5.450864 7 C py
147 5.315089 6 C py 95 4.731708 4 C s
145 -4.518122 6 C s 392 4.225751 15 C s
200 -4.182387 8 C px 361 -3.977945 14 O s
Vector 348 Occ=0.000000D+00 E= 2.667807D+00
MO Center= -3.2D-01, -7.3D-01, 1.0D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.132904 8 C s 145 6.127479 6 C s
172 -5.773493 7 C s 280 5.653309 11 C s
311 -4.811977 12 O s 282 4.240830 11 C py
226 -4.153184 9 O s 442 -4.005065 17 C s
255 -3.784986 10 C py 307 -3.233558 12 O s
Vector 349 Occ=0.000000D+00 E= 2.692541D+00
MO Center= -1.4D+00, -8.0D-01, 2.2D-04, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 5.646358 9 O s 255 -4.812803 10 C py
443 -4.788119 17 C px 200 4.086964 8 C px
216 -3.723855 8 C d 2 38 -3.413283 2 C px
469 -3.404928 18 O s 227 3.108533 9 O px
338 3.002747 13 C s 270 -2.864992 10 C d 2
Vector 350 Occ=0.000000D+00 E= 2.733866D+00
MO Center= 2.9D-01, -6.3D-01, -5.5D-05, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 12.847214 6 C s 280 12.782242 11 C s
253 -8.720049 10 C s 172 -6.556724 7 C s
254 -5.620300 10 C px 200 5.377950 8 C px
173 -5.250832 7 C px 307 -5.059509 12 O s
415 -4.700577 16 C s 388 4.625266 15 C s
Vector 351 Occ=0.000000D+00 E= 2.742055D+00
MO Center= 3.5D-01, 2.7D+00, 6.8D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.040609 7 C pz 206 -0.779159 8 C pz
287 -0.701883 11 C pz 63 0.671611 3 C pz
90 0.644652 4 C pz 117 0.615066 5 C pz
59 -0.599461 3 C pz 36 0.593786 2 C pz
86 -0.576614 4 C pz 113 -0.559060 5 C pz
Vector 352 Occ=0.000000D+00 E= 2.749657D+00
MO Center= 1.3D+00, -1.1D+00, -1.7D-04, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 6.455746 17 C s 334 -5.501557 13 C s
253 -4.380238 10 C s 280 3.981869 11 C s
199 3.785688 8 C s 415 -3.730373 16 C s
226 -3.683757 9 O s 528 3.419636 23 H s
388 3.235160 15 C s 146 2.875473 6 C px
Vector 353 Occ=0.000000D+00 E= 2.789537D+00
MO Center= 3.8D-01, -2.3D+00, 1.3D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.004171 10 C pz 206 -0.844158 8 C pz
414 0.716300 16 C pz 410 -0.635066 16 C pz
279 0.608437 11 C pz 152 -0.604199 6 C pz
441 0.581629 17 C pz 252 0.573854 10 C pz
333 0.564626 13 C pz 387 0.538661 15 C pz
Vector 354 Occ=0.000000D+00 E= 2.799486D+00
MO Center= 2.3D+00, -1.1D+00, -3.5D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 -7.444984 14 O s 334 6.989947 13 C s
335 6.358923 13 C px 365 -4.801306 14 O s
362 4.266584 14 O px 281 -3.852077 11 C px
199 3.797181 8 C s 282 -3.790307 11 C py
118 3.417607 5 C s 253 -3.266543 10 C s
Vector 355 Occ=0.000000D+00 E= 2.833855D+00
MO Center= 9.7D-01, 2.6D+00, 1.0D-04, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.298461 4 C s 508 -3.604002 21 H s
122 -3.071576 5 C s 172 -3.078297 7 C s
177 2.802464 7 C px 68 2.626187 3 C s
258 -2.464841 10 C px 178 2.186918 7 C py
419 -2.077930 16 C s 95 -2.002374 4 C s
Vector 356 Occ=0.000000D+00 E= 2.851119D+00
MO Center= -1.5D+00, 5.1D-01, -2.6D-05, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 6.222305 8 C py 257 4.486664 10 C s
176 -4.351325 7 C s 41 -4.307061 2 C s
212 3.971111 8 C d -2 446 3.793834 17 C s
286 3.398949 11 C py 151 3.155789 6 C py
68 3.020311 3 C s 177 2.924862 7 C px
Vector 357 Occ=0.000000D+00 E= 2.873529D+00
MO Center= -8.0D-02, 3.2D-01, 2.2D-04, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.341042 7 C pz 198 0.953838 8 C pz
260 0.863132 10 C pz 171 0.836342 7 C pz
152 -0.705226 6 C pz 194 -0.690099 8 C pz
206 -0.673184 8 C pz 44 -0.659066 2 C pz
167 -0.622328 7 C pz 117 -0.588908 5 C pz
Vector 358 Occ=0.000000D+00 E= 2.876953D+00
MO Center= 7.0D-01, -1.9D+00, -1.2D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 3.783688 15 C s 415 -3.774700 16 C s
199 -3.659387 8 C s 95 3.616519 4 C s
149 -3.610697 6 C s 254 -3.491400 10 C px
528 3.328373 23 H s 361 -3.056446 14 O s
280 2.803565 11 C s 419 2.715722 16 C s
Vector 359 Occ=0.000000D+00 E= 2.913757D+00
MO Center= -9.8D-02, -1.9D+00, 3.3D-04, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -5.463733 15 C s 253 5.427412 10 C s
254 4.991506 10 C px 281 4.994650 11 C px
151 -4.099759 6 C py 417 3.531535 16 C py
149 3.467835 6 C s 286 -3.456954 11 C py
538 3.382434 24 H s 280 -3.343676 11 C s
Vector 360 Occ=0.000000D+00 E= 2.918831D+00
MO Center= 6.9D-01, 3.1D+00, -2.0D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.065573 4 C pz 63 -0.811216 3 C pz
117 0.784854 5 C pz 86 -0.776165 4 C pz
36 -0.629883 2 C pz 59 0.586403 3 C pz
113 -0.587028 5 C pz 144 -0.521717 6 C pz
32 0.454034 2 C pz 140 0.369088 6 C pz
Vector 361 Occ=0.000000D+00 E= 2.921507D+00
MO Center= 2.6D-01, 3.2D+00, 7.7D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.073349 3 C pz 90 0.804845 4 C pz
59 -0.788760 3 C pz 117 -0.739816 5 C pz
179 -0.689119 7 C pz 36 -0.644065 2 C pz
206 0.617254 8 C pz 260 -0.596586 10 C pz
86 -0.579502 4 C pz 287 0.558459 11 C pz
Vector 362 Occ=0.000000D+00 E= 2.932288D+00
MO Center= -1.1D+00, 2.3D+00, 1.9D-04, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 -4.401648 7 C py 172 -4.260580 7 C s
37 4.070566 2 C s 147 3.508554 6 C py
95 3.066092 4 C s 39 -3.028742 2 C py
255 -2.951200 10 C py 442 -2.695889 17 C s
119 2.105979 5 C px 415 2.090988 16 C s
Vector 363 Occ=0.000000D+00 E= 2.952585D+00
MO Center= -4.6D-02, 2.9D-01, -1.7D-04, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 5.985241 8 C px 230 4.536960 9 O s
255 -3.581263 10 C py 307 3.480509 12 O s
226 3.411873 9 O s 158 3.238479 6 C d -2
174 3.025716 7 C py 293 -2.755644 11 C d -2
185 2.633020 7 C d -2 266 -2.207848 10 C d -2
Vector 364 Occ=0.000000D+00 E= 2.960559D+00
MO Center= 1.5D-02, -4.8D-01, 1.2D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.714626 10 C pz 287 -1.577608 11 C pz
179 -1.335765 7 C pz 152 1.195002 6 C pz
414 -0.834475 16 C pz 252 0.800514 10 C pz
144 0.723847 6 C pz 44 0.675980 2 C pz
341 0.657060 13 C pz 449 -0.657597 17 C pz
Vector 365 Occ=0.000000D+00 E= 2.976957D+00
MO Center= 8.0D-01, -2.8D+00, 4.0D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 1.188609 15 C pz 383 -0.881529 15 C pz
179 -0.759474 7 C pz 152 0.682271 6 C pz
441 -0.651492 17 C pz 414 0.623639 16 C pz
206 0.617033 8 C pz 279 -0.591611 11 C pz
333 -0.593940 13 C pz 410 -0.455601 16 C pz
Vector 366 Occ=0.000000D+00 E= 2.985252D+00
MO Center= -1.1D+00, -2.6D+00, 2.0D-04, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 5.150767 17 C s 255 3.946203 10 C py
205 3.817070 8 C py 253 -3.772424 10 C s
444 3.604026 17 C py 419 -3.553615 16 C s
174 3.380489 7 C py 176 -3.374677 7 C s
257 3.346440 10 C s 68 3.326789 3 C s
Vector 367 Occ=0.000000D+00 E= 3.019459D+00
MO Center= 4.7D-01, 2.8D+00, 3.6D-05, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.044250 3 C s 205 3.600263 8 C py
518 -3.515854 22 H s 119 3.426115 5 C px
419 -3.442713 16 C s 151 -3.296206 6 C py
37 -3.065871 2 C s 66 -3.025583 3 C py
95 -2.852844 4 C s 498 2.804104 20 H s
Vector 368 Occ=0.000000D+00 E= 3.022866D+00
MO Center= 6.3D-02, -1.4D-01, 7.6D-05, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 1.118572 11 C pz 144 -0.921126 6 C pz
36 0.854912 2 C pz 341 -0.776305 13 C pz
152 -0.722656 6 C pz 260 -0.700512 10 C pz
333 0.629024 13 C pz 140 0.614728 6 C pz
387 0.605117 15 C pz 32 -0.584683 2 C pz
Vector 369 Occ=0.000000D+00 E= 3.048333D+00
MO Center= -4.0D-01, -6.7D-01, 1.3D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.723270 10 C pz 287 -1.324075 11 C pz
198 0.967156 8 C pz 441 0.959120 17 C pz
449 -0.947208 17 C pz 341 0.789814 13 C pz
333 -0.746217 13 C pz 437 -0.670375 17 C pz
206 -0.666552 8 C pz 194 -0.632701 8 C pz
Vector 370 Occ=0.000000D+00 E= 3.077777D+00
MO Center= 6.5D-01, -8.2D-01, -8.1D-06, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 -0.937980 13 C pz 279 0.919800 11 C pz
252 0.653116 10 C pz 275 -0.633422 11 C pz
329 0.635563 13 C pz 260 0.597626 10 C pz
441 -0.567070 17 C pz 179 -0.546504 7 C pz
283 -0.486360 11 C pz 449 -0.481973 17 C pz
Vector 371 Occ=0.000000D+00 E= 3.150333D+00
MO Center= 2.2D-01, 2.6D-01, -3.0D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
417 -2.954039 16 C py 442 2.880745 17 C s
37 2.724671 2 C s 334 -2.613203 13 C s
415 -2.550596 16 C s 388 2.411125 15 C s
145 -2.318276 6 C s 390 2.285422 15 C py
95 -2.258909 4 C s 443 1.968359 17 C px
Vector 372 Occ=0.000000D+00 E= 3.160783D+00
MO Center= 2.5D-02, 3.6D-01, 6.8D-05, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.071302 8 C pz 202 -0.716596 8 C pz
194 -0.706424 8 C pz 314 0.640536 12 O pz
179 0.610178 7 C pz 279 0.595395 11 C pz
171 -0.586101 7 C pz 148 -0.548873 6 C pz
252 -0.549322 10 C pz 175 0.537622 7 C pz
Vector 373 Occ=0.000000D+00 E= 3.166644D+00
MO Center= 4.0D-01, -9.5D-01, 6.4D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 -3.123161 13 C s 91 -2.962071 4 C s
64 2.890996 3 C s 419 2.681625 16 C s
415 -2.617519 16 C s 118 2.546647 5 C s
93 2.434905 4 C py 176 2.256013 7 C s
254 -2.063546 10 C px 393 2.008697 15 C px
Vector 374 Occ=0.000000D+00 E= 3.188705D+00
MO Center= 2.0D-01, -2.7D-01, 4.1D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 2.890879 4 C s 145 -2.133930 6 C s
280 2.058150 11 C s 417 1.921225 16 C py
415 1.791350 16 C s 442 -1.743057 17 C s
392 1.734029 15 C s 443 -1.736263 17 C px
475 -1.684170 18 O py 459 -1.629241 17 C d 2
Vector 375 Occ=0.000000D+00 E= 3.193444D+00
MO Center= 2.2D-01, 1.4D+00, -3.2D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 0.591957 10 C pz 333 -0.500903 13 C pz
36 0.468739 2 C pz 179 0.469871 7 C pz
248 -0.389626 10 C pz 127 -0.372107 5 C d -1
156 -0.340552 6 C d 1 46 -0.338385 2 C d -1
100 0.339427 4 C d -1 329 0.322631 13 C pz
Vector 376 Occ=0.000000D+00 E= 3.208194D+00
MO Center= 3.7D-01, 4.6D-01, 5.2D-05, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.577630 7 C pz 44 -0.497345 2 C pz
144 0.425114 6 C pz 152 -0.381995 6 C pz
154 -0.333026 6 C d -1 260 -0.316458 10 C pz
198 -0.307329 8 C pz 129 -0.298036 5 C d 1
451 -0.285899 17 C d -1 102 -0.283101 4 C d 1
Vector 377 Occ=0.000000D+00 E= 3.241694D+00
MO Center= 3.3D-01, 2.5D+00, -9.3D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 -0.961201 7 C pz 90 0.908138 4 C pz
144 0.903389 6 C pz 63 -0.825571 3 C pz
117 -0.798452 5 C pz 36 0.724997 2 C pz
179 -0.671089 7 C pz 152 0.667390 6 C pz
175 0.621665 7 C pz 44 0.612188 2 C pz
Vector 378 Occ=0.000000D+00 E= 3.243297D+00
MO Center= 2.4D-01, 7.5D-01, 8.9D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 5.374326 6 C s 95 4.115317 4 C s
307 -4.110842 12 O s 280 4.003117 11 C s
118 -3.949210 5 C s 91 3.546343 4 C s
419 -3.419514 16 C s 64 -3.181561 3 C s
119 3.167421 5 C px 338 3.040704 13 C s
Vector 379 Occ=0.000000D+00 E= 3.253215D+00
MO Center= -2.0D-02, 4.5D-01, 8.9D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 7.008805 4 C s 199 4.295443 8 C s
149 -4.081829 6 C s 392 4.011924 15 C s
43 -2.933794 2 C py 91 2.915041 4 C s
119 2.775355 5 C px 284 -2.659718 11 C s
64 -2.612531 3 C s 93 -2.489631 4 C py
Vector 380 Occ=0.000000D+00 E= 3.270498D+00
MO Center= 4.7D-01, -2.1D+00, 8.5D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -0.907515 11 C pz 387 -0.885890 15 C pz
252 0.859096 10 C pz 414 0.826504 16 C pz
333 0.669515 13 C pz 441 -0.664691 17 C pz
283 0.642420 11 C pz 256 -0.618200 10 C pz
260 0.590045 10 C pz 383 0.573052 15 C pz
Vector 381 Occ=0.000000D+00 E= 3.283516D+00
MO Center= 1.7D-01, -4.7D-01, 5.9D-05, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.559823 7 C pz 441 0.477868 17 C pz
171 0.464747 7 C pz 152 -0.385665 6 C pz
144 0.351933 6 C pz 206 -0.349714 8 C pz
252 -0.346529 10 C pz 451 0.339109 17 C d -1
314 0.316709 12 O pz 414 -0.317228 16 C pz
Vector 382 Occ=0.000000D+00 E= 3.309338D+00
MO Center= 3.0D-01, -1.6D+00, 1.3D-04, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 0.432336 10 C pz 279 0.429221 11 C pz
252 0.417171 10 C pz 424 -0.386133 16 C d -1
399 -0.375629 15 C d 1 453 0.372131 17 C d 1
426 0.322761 16 C d 1 449 -0.320498 17 C pz
404 0.301766 15 C d 1 248 -0.270470 10 C pz
Vector 383 Occ=0.000000D+00 E= 3.335696D+00
MO Center= 4.7D-01, 2.7D+00, 7.5D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.826863 4 C s 151 -2.276653 6 C py
392 1.987374 15 C s 280 1.932103 11 C s
254 -1.916272 10 C px 281 -1.752544 11 C px
199 1.608582 8 C s 172 -1.560023 7 C s
420 -1.547895 16 C px 446 -1.482767 17 C s
Vector 384 Occ=0.000000D+00 E= 3.359153D+00
MO Center= -5.0D-02, 7.4D-01, 6.5D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 5.255265 4 C s 145 4.505205 6 C s
172 -3.574225 7 C s 173 -3.201174 7 C px
201 -2.505216 8 C py 146 -2.480914 6 C px
388 -2.249844 15 C s 95 2.199096 4 C s
118 -2.206603 5 C s 119 2.181352 5 C px
Vector 385 Occ=0.000000D+00 E= 3.388307D+00
MO Center= 2.0D-01, -2.4D-01, 4.5D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 5.386635 4 C s 254 -3.948946 10 C px
201 3.276515 8 C py 280 2.818482 11 C s
309 -2.587218 12 O py 41 -2.561437 2 C s
173 2.292126 7 C px 149 -2.219046 6 C s
69 -2.124775 3 C px 442 -2.036625 17 C s
Vector 386 Occ=0.000000D+00 E= 3.394364D+00
MO Center= 2.8D-01, 9.6D-01, 9.1D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 4.361244 8 C s 173 3.397099 7 C px
338 3.049166 13 C s 419 -2.951473 16 C s
118 -2.834155 5 C s 145 -2.780300 6 C s
64 2.593350 3 C s 415 2.195942 16 C s
340 -2.059022 13 C py 146 2.028202 6 C px
Vector 387 Occ=0.000000D+00 E= 3.404199D+00
MO Center= 4.3D-01, 2.5D+00, -3.9D-05, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.470089 5 C d 1 78 -0.461093 3 C d -1
134 -0.425570 5 C d 1 48 0.423147 2 C d 1
73 0.398085 3 C d -1 100 -0.398424 4 C d -1
105 0.395786 4 C d -1 46 -0.294233 2 C d -1
127 0.285633 5 C d -1 102 -0.274889 4 C d 1
Vector 388 Occ=0.000000D+00 E= 3.409755D+00
MO Center= 6.4D-01, 5.1D-01, 5.4D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 5.703984 7 C s 91 -4.497438 4 C s
254 2.885703 10 C px 95 2.572283 4 C s
201 -2.536739 8 C py 258 2.487380 10 C px
281 2.498461 11 C px 442 2.448858 17 C s
508 2.182325 21 H s 122 2.133181 5 C s
Vector 389 Occ=0.000000D+00 E= 3.436046D+00
MO Center= 4.3D-01, -1.4D-01, 2.1D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 4.970218 7 C s 199 -4.621035 8 C s
91 -3.579386 4 C s 253 3.483961 10 C s
95 3.191615 4 C s 37 3.100317 2 C s
146 2.926352 6 C px 151 -2.541018 6 C py
200 -2.372669 8 C px 64 -2.245918 3 C s
Vector 390 Occ=0.000000D+00 E= 3.437685D+00
MO Center= 3.3D-01, 1.5D+00, -9.4D-05, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.468603 6 C d -1 75 0.460107 3 C d 1
40 0.382552 2 C pz 80 -0.382887 3 C d 1
175 -0.369831 7 C pz 102 -0.327286 4 C d 1
181 0.316335 7 C d -1 53 0.310327 2 C d 1
48 -0.307244 2 C d 1 105 -0.303609 4 C d -1
Vector 391 Occ=0.000000D+00 E= 3.455220D+00
MO Center= -2.8D-01, 6.2D-01, 1.3D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.568965 8 C d -1 156 -0.399187 6 C d 1
46 0.375378 2 C d -1 73 -0.359639 3 C d -1
51 -0.356158 2 C d -1 161 0.310262 6 C d 1
175 -0.302076 7 C pz 213 -0.289561 8 C d -1
424 -0.283623 16 C d -1 78 0.258117 3 C d -1
Vector 392 Occ=0.000000D+00 E= 3.456491D+00
MO Center= 4.7D-01, 2.1D-01, -1.6D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.251607 8 C s 95 3.539392 4 C s
172 -3.437397 7 C s 174 3.183719 7 C py
145 3.135112 6 C s 334 -3.028816 13 C s
415 2.918321 16 C s 254 2.847188 10 C px
151 -2.446182 6 C py 259 -2.300875 10 C py
Vector 393 Occ=0.000000D+00 E= 3.461589D+00
MO Center= 5.8D-01, -1.3D+00, 4.8D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.939936 7 C s 257 -3.694511 10 C s
388 3.054496 15 C s 415 2.862968 16 C s
68 -2.763019 3 C s 122 2.597601 5 C s
253 -2.600027 10 C s 528 -2.586076 23 H s
177 -2.451525 7 C px 258 2.350758 10 C px
Vector 394 Occ=0.000000D+00 E= 3.472617D+00
MO Center= -6.7D-02, 5.8D-01, -1.1D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.635895 8 C d 1 148 -0.494170 6 C pz
260 0.376453 10 C pz 127 0.338372 5 C d -1
129 -0.327892 5 C d 1 287 -0.299019 11 C pz
159 0.291044 6 C d -1 48 -0.284738 2 C d 1
343 -0.276124 13 C d -1 215 -0.273776 8 C d 1
Vector 395 Occ=0.000000D+00 E= 3.485749D+00
MO Center= 4.9D-01, -3.9D-01, 4.8D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 6.512181 10 C s 280 -5.082898 11 C s
118 4.463568 5 C s 334 -4.447605 13 C s
95 -4.417489 4 C s 254 4.049250 10 C px
199 -3.895724 8 C s 281 3.829485 11 C px
146 -3.551055 6 C px 173 -3.541245 7 C px
Vector 396 Occ=0.000000D+00 E= 3.493399D+00
MO Center= 6.8D-01, -2.4D+00, 1.0D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 0.530281 17 C d 1 345 0.524473 13 C d 1
397 0.515545 15 C d -1 402 -0.488178 15 C d -1
343 -0.389876 13 C d -1 458 -0.376788 17 C d 1
429 0.363717 16 C d -1 424 -0.327618 16 C d -1
256 0.300594 10 C pz 395 -0.290028 15 C pz
Vector 397 Occ=0.000000D+00 E= 3.494824D+00
MO Center= 6.5D-01, 2.6D+00, 4.7D-05, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 -3.402720 10 C s 118 3.152641 5 C s
70 -2.834122 3 C py 64 -2.390615 3 C s
281 -2.190915 11 C px 334 2.145677 13 C s
123 1.894409 5 C px 340 -1.902306 13 C py
499 1.876837 20 H s 200 1.810432 8 C px
Vector 398 Occ=0.000000D+00 E= 3.504044D+00
MO Center= 6.2D-01, 2.1D+00, 3.4D-06, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 3.593883 7 C px 95 2.773287 4 C s
415 -2.753148 16 C s 392 2.644023 15 C s
43 -2.594170 2 C py 205 -2.428695 8 C py
118 -2.270910 5 C s 66 2.142955 3 C py
37 2.106745 2 C s 178 2.111352 7 C py
Vector 399 Occ=0.000000D+00 E= 3.511346D+00
MO Center= 2.1D-02, -1.7D-01, 3.1D-05, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.416162 10 C d -1 399 0.412884 15 C d 1
48 -0.380605 2 C d 1 53 0.374727 2 C d 1
46 -0.352773 2 C d -1 426 -0.352679 16 C d 1
102 -0.345989 4 C d 1 431 0.344833 16 C d 1
337 -0.303734 13 C pz 445 -0.301886 17 C pz
Vector 400 Occ=0.000000D+00 E= 3.524983D+00
MO Center= 1.7D-01, -9.2D-01, 6.1D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 -3.222416 17 C s 64 -3.143136 3 C s
394 -3.054556 15 C py 37 2.944063 2 C s
10 -2.126722 1 O s 421 2.090250 16 C py
151 -1.994110 6 C py 95 1.878103 4 C s
469 1.815989 18 O s 145 1.750271 6 C s
Vector 401 Occ=0.000000D+00 E= 3.533828D+00
MO Center= -3.2D-02, -5.7D-01, -1.0D-05, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.830068 3 C s 122 -4.225175 5 C s
37 3.166228 2 C s 415 3.127588 16 C s
10 -2.573995 1 O s 205 2.578768 8 C py
97 -2.505586 4 C py 284 -2.503487 11 C s
253 -2.456417 10 C s 421 -2.419013 16 C py
Vector 402 Occ=0.000000D+00 E= 3.552566D+00
MO Center= 5.6D-01, 1.8D-01, -2.7D-05, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.528135 6 C d 1 121 -0.393781 5 C pz
148 0.394390 6 C pz 188 0.358415 7 C d 1
161 -0.353031 6 C d 1 343 -0.343819 13 C d -1
256 0.329732 10 C pz 291 0.321200 11 C d 1
202 -0.313083 8 C pz 183 -0.301413 7 C d 1
Vector 403 Occ=0.000000D+00 E= 3.564786D+00
MO Center= 6.5D-02, -2.7D-01, 6.1D-05, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 3.469184 8 C px 199 -3.045113 8 C s
173 -3.011546 7 C px 95 2.825104 4 C s
145 2.833744 6 C s 442 2.832129 17 C s
230 2.743817 9 O s 415 -2.457951 16 C s
149 -2.277434 6 C s 172 -2.260762 7 C s
Vector 404 Occ=0.000000D+00 E= 3.575349D+00
MO Center= 5.7D-01, -8.9D-01, -4.1D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.579769 7 C pz 283 0.528623 11 C pz
289 -0.492592 11 C d -1 179 -0.471974 7 C pz
264 -0.423330 10 C d 1 294 0.406799 11 C d -1
348 -0.362480 13 C d -1 269 0.354812 10 C d 1
287 -0.354038 11 C pz 418 0.355656 16 C pz
Vector 405 Occ=0.000000D+00 E= 3.577633D+00
MO Center= 3.7D-01, 4.1D-01, 8.3D-05, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 5.987805 6 C s 280 4.312048 11 C s
95 3.761041 4 C s 388 -3.675210 15 C s
254 -3.528466 10 C px 118 -3.457259 5 C s
172 -3.474470 7 C s 307 -3.058617 12 O s
119 2.933620 5 C px 281 -2.922958 11 C px
Vector 406 Occ=0.000000D+00 E= 3.589198D+00
MO Center= 5.7D-01, -1.6D+00, 1.1D-04, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 5.534287 4 C s 442 3.758633 17 C s
145 3.594402 6 C s 286 3.433591 11 C py
149 -3.326112 6 C s 253 -3.120234 10 C s
172 -2.336882 7 C s 96 -2.202901 4 C px
311 -2.108302 12 O s 388 -2.099712 15 C s
Vector 407 Occ=0.000000D+00 E= 3.602947D+00
MO Center= -9.3D-02, 2.6D-01, 1.7D-05, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.879510 7 C pz 179 -0.858779 7 C pz
260 0.786270 10 C pz 213 -0.734405 8 C d -1
208 0.707850 8 C d -1 256 -0.639666 10 C pz
152 0.576997 6 C pz 291 -0.551519 11 C d 1
287 -0.484618 11 C pz 148 -0.472739 6 C pz
Vector 408 Occ=0.000000D+00 E= 3.623140D+00
MO Center= -4.9D-01, -3.0D-01, 6.4D-05, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 1.037901 10 C pz 202 -0.598825 8 C pz
210 -0.563108 8 C d 1 260 -0.550963 10 C pz
175 0.547188 7 C pz 451 0.533746 17 C d -1
215 0.505895 8 C d 1 456 -0.482758 17 C d -1
283 -0.381391 11 C pz 48 -0.368453 2 C d 1
Vector 409 Occ=0.000000D+00 E= 3.631096D+00
MO Center= 3.7D-01, 6.6D-02, 1.1D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 4.097843 5 C s 205 4.036654 8 C py
68 3.824413 3 C s 257 3.444917 10 C s
176 -3.341554 7 C s 122 -3.170425 5 C s
172 -2.987201 7 C s 37 2.880860 2 C s
254 2.873757 10 C px 258 -2.860604 10 C px
Vector 410 Occ=0.000000D+00 E= 3.636760D+00
MO Center= 3.8D-01, 1.0D+00, 4.7D-05, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 4.688896 5 C s 64 -4.244995 3 C s
253 -3.385648 10 C s 172 -3.097653 7 C s
37 3.043857 2 C s 199 2.935852 8 C s
442 2.368033 17 C s 38 2.324952 2 C px
91 -2.268018 4 C s 147 -1.726664 6 C py
Vector 411 Occ=0.000000D+00 E= 3.652289D+00
MO Center= 6.6D-01, 6.4D-01, 8.0D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 5.663195 6 C s 118 -4.258119 5 C s
415 -3.975236 16 C s 147 3.790198 6 C py
64 3.452537 3 C s 280 -3.402473 11 C s
388 3.375855 15 C s 178 -3.225498 7 C py
174 -2.717614 7 C py 443 2.635445 17 C px
Vector 412 Occ=0.000000D+00 E= 3.657007D+00
MO Center= 7.3D-01, 9.6D-01, -2.7D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.610154 6 C d -1 154 -0.535238 6 C d -1
67 0.480647 3 C pz 80 -0.458870 3 C d 1
283 0.459118 11 C pz 121 -0.430182 5 C pz
75 0.423178 3 C d 1 53 0.395035 2 C d 1
179 -0.386261 7 C pz 345 0.386811 13 C d 1
Vector 413 Occ=0.000000D+00 E= 3.673570D+00
MO Center= 6.3D-01, 1.5D+00, 2.6D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 8.198760 4 C s 118 -7.831898 5 C s
95 -5.491602 4 C s 64 -4.712241 3 C s
172 4.198830 7 C s 254 -2.929356 10 C px
280 2.931078 11 C s 284 2.508913 11 C s
158 -2.343461 6 C d -2 151 2.318376 6 C py
Vector 414 Occ=0.000000D+00 E= 3.677839D+00
MO Center= 3.8D-01, 2.7D+00, 4.3D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.612334 4 C pz 127 0.585268 5 C d -1
132 -0.573254 5 C d -1 51 -0.516850 2 C d -1
46 0.460037 2 C d -1 121 -0.440727 5 C pz
53 0.420269 2 C d 1 48 -0.387554 2 C d 1
105 -0.389179 4 C d -1 100 0.380288 4 C d -1
Vector 415 Occ=0.000000D+00 E= 3.694541D+00
MO Center= 1.7D-01, -3.8D-01, 3.6D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 -7.592087 11 C s 199 7.098375 8 C s
145 -5.511496 6 C s 174 5.112340 7 C py
415 -4.713912 16 C s 173 4.031979 7 C px
282 3.513579 11 C py 334 3.447132 13 C s
38 -3.400270 2 C px 255 -3.387452 10 C py
Vector 416 Occ=0.000000D+00 E= 3.704099D+00
MO Center= 5.4D-01, -5.3D-01, 1.8D-05, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.571523 13 C d -1 391 0.548724 15 C pz
343 -0.511413 13 C d -1 186 -0.461860 7 C d -1
107 -0.458945 4 C d 1 215 0.454376 8 C d 1
94 -0.448549 4 C pz 148 -0.432147 6 C pz
67 0.401838 3 C pz 260 0.396835 10 C pz
Vector 417 Occ=0.000000D+00 E= 3.717632D+00
MO Center= 4.7D-01, -3.1D-01, 3.2D-05, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.595904 4 C pz 67 0.592108 3 C pz
175 0.543031 7 C pz 148 -0.494144 6 C pz
287 -0.486704 11 C pz 121 0.482833 5 C pz
134 0.421249 5 C d 1 105 0.399825 4 C d -1
107 -0.400533 4 C d 1 78 -0.397179 3 C d -1
Vector 418 Occ=0.000000D+00 E= 3.728932D+00
MO Center= 2.5D-01, 1.1D+00, 6.3D-05, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.566566 3 C d -1 105 -0.558620 4 C d -1
40 0.506186 2 C pz 188 -0.505748 7 C d 1
152 0.461787 6 C pz 179 -0.459325 7 C pz
418 -0.450415 16 C pz 100 0.437108 4 C d -1
73 -0.425426 3 C d -1 183 0.426474 7 C d 1
Vector 419 Occ=0.000000D+00 E= 3.736699D+00
MO Center= 1.4D-01, 7.9D-01, 2.7D-05, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 -8.788177 7 C py 37 8.631267 2 C s
64 -5.888063 3 C s 199 -5.701753 8 C s
38 4.638707 2 C px 147 3.785632 6 C py
200 -3.770546 8 C px 388 2.877102 15 C s
442 -2.666315 17 C s 254 -2.410672 10 C px
Vector 420 Occ=0.000000D+00 E= 3.743883D+00
MO Center= 1.2D-01, -6.6D-01, 5.6D-05, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 7.030244 17 C s 145 6.591170 6 C s
37 -4.882223 2 C s 255 4.903571 10 C py
415 -4.308803 16 C s 173 -3.602994 7 C px
443 3.551605 17 C px 253 -3.378560 10 C s
334 3.385114 13 C s 172 -2.421066 7 C s
Vector 421 Occ=0.000000D+00 E= 3.750580D+00
MO Center= 2.5D-01, -3.2D-01, 1.0D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 -0.538919 11 C d -1 289 0.502313 11 C d -1
350 -0.496483 13 C d 1 154 0.412472 6 C d -1
458 0.404635 17 C d 1 345 0.379399 13 C d 1
159 -0.372526 6 C d -1 456 -0.352074 17 C d -1
445 -0.348493 17 C pz 186 -0.346055 7 C d -1
Vector 422 Occ=0.000000D+00 E= 3.754439D+00
MO Center= 2.0D-01, -1.0D-01, 3.0D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 4.067668 10 C s 91 3.682928 4 C s
151 3.319950 6 C py 286 3.244451 11 C py
257 3.193284 10 C s 446 3.176901 17 C s
443 -3.083931 17 C px 176 -3.024467 7 C s
118 -2.907300 5 C s 205 2.699417 8 C py
Vector 423 Occ=0.000000D+00 E= 3.756078D+00
MO Center= 2.2D-01, -1.6D+00, 4.6D-05, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.755273 8 C d 1 267 0.756541 10 C d -1
391 -0.697154 15 C pz 256 0.667638 10 C pz
404 -0.623195 15 C d 1 202 -0.604295 8 C pz
418 0.566748 16 C pz 262 -0.554805 10 C d -1
431 -0.549877 16 C d 1 350 0.539025 13 C d 1
Vector 424 Occ=0.000000D+00 E= 3.767219D+00
MO Center= 3.7D-01, -4.1D-01, 6.2D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 8.360195 10 C py 442 6.694369 17 C s
199 -5.552621 8 C s 334 -5.507703 13 C s
282 -4.867184 11 C py 200 -4.762917 8 C px
172 4.508948 7 C s 281 3.888369 11 C px
335 3.125590 13 C px 388 2.967280 15 C s
Vector 425 Occ=0.000000D+00 E= 3.785282D+00
MO Center= 7.5D-02, -1.5D+00, 1.2D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 0.683105 16 C d -1 445 -0.636570 17 C pz
269 0.605372 10 C d 1 402 -0.603406 15 C d -1
287 -0.577419 11 C pz 213 0.548871 8 C d -1
418 0.521298 16 C pz 260 0.509528 10 C pz
424 -0.506869 16 C d -1 264 -0.456330 10 C d 1
Vector 426 Occ=0.000000D+00 E= 3.790140D+00
MO Center= 3.9D-01, 1.2D+00, 7.8D-06, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 6.360439 5 C s 145 -5.339704 6 C s
257 -4.992893 10 C s 151 -4.895571 6 C py
176 4.804148 7 C s 199 -4.456259 8 C s
286 -3.909043 11 C py 446 -2.918067 17 C s
307 2.896438 12 O s 146 -2.873621 6 C px
Vector 427 Occ=0.000000D+00 E= 3.798697D+00
MO Center= 2.0D-01, -7.8D-01, 1.1D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 4.380191 11 C s 145 -3.764004 6 C s
37 3.530835 2 C s 172 -3.402214 7 C s
173 2.854232 7 C px 253 2.833463 10 C s
281 2.627975 11 C px 336 -2.619487 13 C py
334 -2.551486 13 C s 388 -2.533489 15 C s
Vector 428 Occ=0.000000D+00 E= 3.838642D+00
MO Center= 3.2D-01, -4.0D-01, -3.3D-05, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 7.244847 10 C s 415 -5.735420 16 C s
281 4.968875 11 C px 255 4.252221 10 C py
282 -4.159379 11 C py 442 3.918025 17 C s
118 3.672411 5 C s 254 3.074916 10 C px
146 -2.967665 6 C px 173 -2.812001 7 C px
Vector 429 Occ=0.000000D+00 E= 3.843706D+00
MO Center= -1.4D-01, 1.3D+00, 5.5D-06, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.411679 7 C d -1 159 -0.995374 6 C d -1
53 0.972062 2 C d 1 134 0.763208 5 C d 1
148 -0.745420 6 C pz 40 -0.741398 2 C pz
67 0.717001 3 C pz 181 -0.716016 7 C d -1
121 0.667711 5 C pz 94 -0.656862 4 C pz
Vector 430 Occ=0.000000D+00 E= 3.851844D+00
MO Center= -1.7D-01, 9.5D-02, 2.9D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 6.240511 17 C s 280 -5.151938 11 C s
255 4.820792 10 C py 145 -4.346794 6 C s
37 4.018490 2 C s 199 -3.530087 8 C s
38 2.865221 2 C px 443 2.763990 17 C px
151 2.680733 6 C py 200 -2.590245 8 C px
Vector 431 Occ=0.000000D+00 E= 3.859836D+00
MO Center= -9.7D-01, 2.5D+00, -1.5D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.840573 6 C d 1 493 -0.827748 19 H pz
188 0.810428 7 C d 1 287 0.688588 11 C pz
132 -0.599923 5 C d -1 260 -0.598547 10 C pz
152 -0.534957 6 C pz 496 0.485239 19 H pz
183 -0.462338 7 C d 1 156 -0.421498 6 C d 1
Vector 432 Occ=0.000000D+00 E= 3.866473D+00
MO Center= 5.6D-01, -4.9D-02, 8.9D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 5.991239 6 C s 388 5.644650 15 C s
172 -3.640038 7 C s 64 3.611175 3 C s
254 3.338557 10 C px 173 -3.307170 7 C px
68 -3.164095 3 C s 334 -2.901292 13 C s
95 2.822190 4 C s 91 -2.786551 4 C s
Vector 433 Occ=0.000000D+00 E= 3.887104D+00
MO Center= 7.1D-01, -2.1D-01, -2.7D-05, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.560165 7 C s 257 -4.245373 10 C s
419 4.172262 16 C s 68 -4.002181 3 C s
334 3.862424 13 C s 338 -3.719688 13 C s
122 3.496825 5 C s 388 -3.361147 15 C s
390 -2.948503 15 C py 392 -2.913048 15 C s
Vector 434 Occ=0.000000D+00 E= 3.889442D+00
MO Center= -6.6D-01, -2.0D+00, 5.2D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 1.038765 10 C d 1 296 0.860063 11 C d 1
458 -0.705486 17 C d 1 283 0.684725 11 C pz
553 -0.673492 25 H pz 256 -0.662841 10 C pz
152 0.651387 6 C pz 264 -0.579978 10 C d 1
179 -0.546756 7 C pz 267 0.549159 10 C d -1
Vector 435 Occ=0.000000D+00 E= 3.898524D+00
MO Center= -2.7D-01, -1.7D+00, 3.1D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 1.069234 10 C d -1 294 -0.857408 11 C d -1
350 -0.778542 13 C d 1 458 -0.754669 17 C d 1
404 0.691109 15 C d 1 418 -0.669427 16 C pz
391 0.611272 15 C pz 283 0.603489 11 C pz
337 -0.591539 13 C pz 431 0.585925 16 C d 1
Vector 436 Occ=0.000000D+00 E= 3.928239D+00
MO Center= 2.6D-01, -7.2D-01, 6.5D-05, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 6.376901 13 C s 280 -5.432817 11 C s
174 -5.297067 7 C py 147 4.684470 6 C py
255 -4.085457 10 C py 307 4.047648 12 O s
388 -3.118985 15 C s 172 2.969520 7 C s
201 -2.916848 8 C py 282 2.757151 11 C py
Vector 437 Occ=0.000000D+00 E= 3.943159D+00
MO Center= -1.3D+00, 2.1D+00, 1.0D-04, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.005949 2 C d -1 188 1.003721 7 C d 1
493 0.800718 19 H pz 161 0.772169 6 C d 1
186 0.601506 7 C d -1 132 -0.559493 5 C d -1
215 -0.486379 8 C d 1 496 -0.483357 19 H pz
80 -0.469380 3 C d 1 183 -0.463726 7 C d 1
Vector 438 Occ=0.000000D+00 E= 3.948134D+00
MO Center= -2.5D-01, -6.4D-01, 8.5D-05, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 7.563991 6 C s 254 7.361359 10 C px
201 -7.180838 8 C py 173 -6.218013 7 C px
174 -5.443507 7 C py 280 -5.228355 11 C s
255 -4.754866 10 C py 281 4.221937 11 C px
257 -4.145264 10 C s 176 4.057172 7 C s
Vector 439 Occ=0.000000D+00 E= 3.983611D+00
MO Center= 7.3D-02, -4.2D-01, 2.6D-04, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 6.217272 16 C s 442 -5.958167 17 C s
199 5.819742 8 C s 280 -5.180230 11 C s
334 4.474019 13 C s 172 -4.122414 7 C s
417 3.584869 16 C py 37 -3.403646 2 C s
443 -3.125539 17 C px 388 -3.022323 15 C s
Vector 440 Occ=0.000000D+00 E= 3.986245D+00
MO Center= -8.6D-01, -2.1D+00, 4.4D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
456 -1.063234 17 C d -1 269 1.033516 10 C d 1
296 0.841949 11 C d 1 553 0.740425 25 H pz
267 -0.651958 10 C d -1 431 -0.618156 16 C d 1
348 0.605666 13 C d -1 451 0.475497 17 C d -1
264 -0.459407 10 C d 1 556 -0.445189 25 H pz
Vector 441 Occ=0.000000D+00 E= 4.005313D+00
MO Center= 3.0D-01, 1.9D+00, -1.4D-05, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 9.516177 2 C s 64 -8.123972 3 C s
172 -8.134786 7 C s 118 -7.688025 5 C s
91 7.130958 4 C s 145 6.855380 6 C s
442 -4.462001 17 C s 66 4.307824 3 C py
174 -4.251690 7 C py 38 4.158096 2 C px
Vector 442 Occ=0.000000D+00 E= 4.026693D+00
MO Center= 1.8D-01, -6.0D-01, 9.4D-05, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 8.599712 13 C s 253 8.350264 10 C s
442 -7.742608 17 C s 388 -6.637675 15 C s
280 -6.239457 11 C s 255 -5.784341 10 C py
415 5.395815 16 C s 282 4.713507 11 C py
172 4.214304 7 C s 174 -3.818916 7 C py
Vector 443 Occ=0.000000D+00 E= 4.045710D+00
MO Center= 6.0D-02, 1.6D+00, 7.6D-05, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 5.280673 8 C s 39 -4.397992 2 C py
173 3.648816 7 C px 146 3.540271 6 C px
253 -3.291026 10 C s 255 -3.133418 10 C py
307 -2.955939 12 O s 419 -2.881450 16 C s
95 2.731834 4 C s 338 2.737973 13 C s
Vector 444 Occ=0.000000D+00 E= 4.047399D+00
MO Center= 8.0D-01, 4.2D+00, 1.2D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.832040 21 H pz 503 0.696818 20 H pz
516 -0.674364 21 H pz 506 -0.566644 20 H pz
523 0.377634 22 H pz 260 -0.349395 10 C pz
100 -0.340639 4 C d -1 152 -0.320334 6 C pz
287 0.315451 11 C pz 73 -0.290275 3 C d -1
Vector 445 Occ=0.000000D+00 E= 4.072898D+00
MO Center= -7.7D-03, 6.4D-01, -3.2D-06, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 4.965032 6 C s 37 4.221976 2 C s
174 -3.928400 7 C py 172 -3.793399 7 C s
95 -3.259167 4 C s 199 -2.809958 8 C s
281 2.810461 11 C px 442 2.759115 17 C s
255 2.736520 10 C py 38 2.689452 2 C px
Vector 446 Occ=0.000000D+00 E= 4.087105D+00
MO Center= 5.3D-01, 3.9D+00, 8.2D-05, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
503 0.857500 20 H pz 506 -0.791185 20 H pz
523 -0.588023 22 H pz 526 0.513661 22 H pz
513 -0.451150 21 H pz 78 0.425203 3 C d -1
516 0.411873 21 H pz 67 0.378474 3 C pz
73 -0.365504 3 C d -1 129 -0.329730 5 C d 1
Vector 447 Occ=0.000000D+00 E= 4.094725D+00
MO Center= -7.2D-01, 2.5D+00, -4.4D-05, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 9.918770 7 C s 64 8.841725 3 C s
145 -8.355171 6 C s 91 -7.663169 4 C s
118 6.015619 5 C s 37 -5.959518 2 C s
173 5.033071 7 C px 146 4.129084 6 C px
119 -3.645461 5 C px 38 -3.104307 2 C px
Vector 448 Occ=0.000000D+00 E= 4.095991D+00
MO Center= 6.8D-02, -4.2D+00, 2.8D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
543 0.998439 24 H pz 546 -0.848869 24 H pz
533 0.557012 23 H pz 424 0.434845 16 C d -1
536 -0.429343 23 H pz 429 -0.420068 16 C d -1
179 -0.320492 7 C pz 418 0.313673 16 C pz
449 -0.299867 17 C pz 206 0.276794 8 C pz
Vector 449 Occ=0.000000D+00 E= 4.097901D+00
MO Center= -5.1D-01, -1.1D+00, 3.4D-04, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 5.557310 16 C s 442 -4.722993 17 C s
253 4.496817 10 C s 91 4.145518 4 C s
64 -4.043644 3 C s 388 -3.697297 15 C s
443 -3.400807 17 C px 37 3.060125 2 C s
255 -3.040727 10 C py 95 2.895607 4 C s
Vector 450 Occ=0.000000D+00 E= 4.120287D+00
MO Center= 2.0D+00, 3.1D+00, 2.2D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
523 0.920787 22 H pz 526 -0.854320 22 H pz
513 -0.651744 21 H pz 516 0.648011 21 H pz
152 -0.609844 6 C pz 179 0.602634 7 C pz
121 0.560400 5 C pz 94 -0.494074 4 C pz
134 -0.466551 5 C d 1 44 -0.400826 2 C pz
Vector 451 Occ=0.000000D+00 E= 4.124861D+00
MO Center= 2.1D-01, -1.9D-01, -4.9D-07, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 4.357187 5 C s 334 4.337263 13 C s
173 -3.587570 7 C px 388 -3.593603 15 C s
146 -3.529874 6 C px 172 -2.903219 7 C s
91 -2.725862 4 C s 415 2.641479 16 C s
253 -2.605310 10 C s 226 -2.466780 9 O s
Vector 452 Occ=0.000000D+00 E= 4.147898D+00
MO Center= 2.1D-01, -6.2D-01, 5.0D-05, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.153057 11 C px 280 -6.057020 11 C s
254 5.927407 10 C px 145 5.366081 6 C s
253 5.095872 10 C s 151 4.236076 6 C py
201 -4.182158 8 C py 173 -3.936331 7 C px
146 -3.740756 6 C px 95 -3.347031 4 C s
Vector 453 Occ=0.000000D+00 E= 4.154742D+00
MO Center= 1.2D+00, -4.1D+00, 9.8D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 1.014096 23 H pz 536 -0.925807 23 H pz
260 -0.610056 10 C pz 543 -0.577176 24 H pz
391 0.566269 15 C pz 546 0.561141 24 H pz
287 0.558227 11 C pz 341 -0.498294 13 C pz
418 -0.465195 16 C pz 449 0.456627 17 C pz
Vector 454 Occ=0.000000D+00 E= 4.174500D+00
MO Center= -3.8D-03, 2.5D-01, 1.0D-04, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 9.030858 11 C s 172 -6.665210 7 C s
253 -6.361301 10 C s 37 5.217482 2 C s
254 -5.098117 10 C px 281 -4.470545 11 C px
415 -4.343890 16 C s 388 3.743915 15 C s
335 3.260554 13 C px 334 -3.220136 13 C s
Vector 455 Occ=0.000000D+00 E= 4.181443D+00
MO Center= -1.7D-01, 1.8D-02, 5.6D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 -7.194822 11 C s 253 7.108222 10 C s
200 -5.198698 8 C px 254 4.735694 10 C px
199 -3.944031 8 C s 415 3.815355 16 C s
255 3.760190 10 C py 281 3.748253 11 C px
388 -3.435832 15 C s 95 -3.319766 4 C s
Vector 456 Occ=0.000000D+00 E= 4.203892D+00
MO Center= -4.4D-01, -4.1D-01, 1.2D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 4.638182 17 C s 253 -4.037408 10 C s
415 -3.044728 16 C s 37 -2.922613 2 C s
91 -2.921888 4 C s 281 -2.769315 11 C px
64 2.751497 3 C s 388 2.652419 15 C s
172 2.544910 7 C s 417 -2.521620 16 C py
Vector 457 Occ=0.000000D+00 E= 4.220156D+00
MO Center= 1.6D-01, 2.4D-01, 2.8D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 7.075120 11 C s 253 -5.482144 10 C s
334 -4.988776 13 C s 419 -4.684102 16 C s
254 -4.000280 10 C px 205 3.950789 8 C py
388 3.892674 15 C s 258 -3.618731 10 C px
415 -3.544797 16 C s 68 3.511493 3 C s
Vector 458 Occ=0.000000D+00 E= 4.242060D+00
MO Center= -2.2D-01, 7.8D-01, 1.9D-04, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 12.828398 7 C s 145 -11.305147 6 C s
37 -6.455114 2 C s 118 6.193977 5 C s
91 -5.475668 4 C s 199 -5.113133 8 C s
64 4.766255 3 C s 253 4.701649 10 C s
442 -3.465459 17 C s 173 3.238683 7 C px
Vector 459 Occ=0.000000D+00 E= 4.252850D+00
MO Center= -7.1D-01, -1.3D+00, 4.7D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 4.267009 17 C s 199 -3.422804 8 C s
255 2.477690 10 C py 254 -2.446523 10 C px
253 -2.387170 10 C s 282 -2.236375 11 C py
334 -2.195309 13 C s 388 2.149602 15 C s
390 1.881260 15 C py 417 -1.889427 16 C py
Vector 460 Occ=0.000000D+00 E= 4.300492D+00
MO Center= 5.0D-01, -5.7D-01, 3.9D-05, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 6.141168 5 C s 145 -5.142364 6 C s
91 -4.782474 4 C s 334 -4.695608 13 C s
280 4.141943 11 C s 172 3.896424 7 C s
388 3.420555 15 C s 205 3.394759 8 C py
258 -3.195006 10 C px 64 2.770344 3 C s
Vector 461 Occ=0.000000D+00 E= 4.328067D+00
MO Center= -9.1D-03, 3.1D-01, -6.7D-06, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 5.033408 10 C s 199 -4.483290 8 C s
442 -4.341861 17 C s 334 3.858392 13 C s
280 -3.786587 11 C s 118 -3.513666 5 C s
205 -3.391554 8 C py 255 -2.911866 10 C py
91 2.732473 4 C s 174 -2.685959 7 C py
Vector 462 Occ=0.000000D+00 E= 4.344104D+00
MO Center= -1.1D+00, 2.1D+00, 1.8D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 6.457044 7 C s 199 -5.084486 8 C s
95 4.703653 4 C s 118 4.527935 5 C s
145 -3.799969 6 C s 69 -3.026429 3 C px
442 2.840018 17 C s 415 -2.719559 16 C s
37 -2.631583 2 C s 255 2.590959 10 C py
Vector 463 Occ=0.000000D+00 E= 4.350657D+00
MO Center= -6.8D-01, -3.8D-01, 1.7D-04, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 12.042551 10 C s 442 -8.350289 17 C s
280 -7.464210 11 C s 172 -6.033955 7 C s
37 3.766827 2 C s 334 3.723663 13 C s
145 3.565205 6 C s 178 -3.564507 7 C py
415 3.383357 16 C s 68 -3.321574 3 C s
Vector 464 Occ=0.000000D+00 E= 4.366289D+00
MO Center= -2.7D-01, -7.4D-02, 2.2D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.615610 2 C s 307 4.202661 12 O s
281 -3.965641 11 C px 280 -3.069922 11 C s
334 2.795196 13 C s 254 -2.604809 10 C px
286 -2.301057 11 C py 444 -2.179536 17 C py
469 -2.158808 18 O s 64 -2.094131 3 C s
Vector 465 Occ=0.000000D+00 E= 4.389392D+00
MO Center= 1.6D-01, -3.8D-01, 3.7D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.453735 3 C s 415 -4.513974 16 C s
118 4.041550 5 C s 37 -3.385524 2 C s
91 -3.195258 4 C s 95 3.101457 4 C s
147 -2.836878 6 C py 145 -2.773056 6 C s
420 -2.774025 16 C px 146 -2.589832 6 C px
Vector 466 Occ=0.000000D+00 E= 4.400945D+00
MO Center= -2.5D-01, 6.8D-01, 1.6D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.951411 4 C s 68 -3.781562 3 C s
64 3.706806 3 C s 120 -3.174489 5 C py
122 3.107731 5 C s 146 -2.667344 6 C px
199 2.625944 8 C s 258 2.570065 10 C px
145 -2.426142 6 C s 174 2.378321 7 C py
Vector 467 Occ=0.000000D+00 E= 4.422630D+00
MO Center= -4.8D-02, 1.7D+00, 1.7D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 7.055492 10 C s 118 -6.238691 5 C s
37 5.300989 2 C s 64 -4.909256 3 C s
91 4.847641 4 C s 442 -4.678439 17 C s
145 4.341752 6 C s 39 4.024257 2 C py
120 -3.863227 5 C py 65 3.595628 3 C px
Vector 468 Occ=0.000000D+00 E= 4.443405D+00
MO Center= 1.5D-01, -9.5D-01, 1.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.694934 6 C px 173 3.156801 7 C px
174 -2.544872 7 C py 39 -2.279764 2 C py
37 2.250918 2 C s 254 -2.245497 10 C px
336 -2.209733 13 C py 389 -2.156611 15 C px
201 2.107728 8 C py 338 -2.116970 13 C s
Vector 469 Occ=0.000000D+00 E= 4.463952D+00
MO Center= 3.6D-01, 1.6D+00, 1.5D-05, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 -5.602781 5 C s 39 5.208799 2 C py
145 5.073546 6 C s 68 -4.685772 3 C s
172 4.555787 7 C s 37 -4.443822 2 C s
173 -4.072291 7 C px 177 -3.807546 7 C px
253 -3.792545 10 C s 122 3.537566 5 C s
Vector 470 Occ=0.000000D+00 E= 4.483216D+00
MO Center= 2.7D-01, -1.6D+00, 1.2D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 -5.579231 16 C px 91 5.323797 4 C s
444 4.895014 17 C py 336 -4.268178 13 C py
389 -4.232801 15 C px 172 -4.188155 7 C s
118 -3.460547 5 C s 254 3.444289 10 C px
281 3.369816 11 C px 95 -3.152973 4 C s
Vector 471 Occ=0.000000D+00 E= 4.494443D+00
MO Center= 1.7D-01, -7.2D-01, 2.0D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 6.260575 7 C py 415 6.251561 16 C s
444 5.826181 17 C py 39 5.660565 2 C py
91 -5.629383 4 C s 254 5.399580 10 C px
37 -5.117742 2 C s 95 5.091242 4 C s
64 4.454506 3 C s 173 -4.346224 7 C px
Vector 472 Occ=0.000000D+00 E= 4.504793D+00
MO Center= 3.2D-01, 5.1D-01, 1.7D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 6.217467 7 C px 146 5.692859 6 C px
255 -5.275167 10 C py 120 5.110827 5 C py
281 -5.008788 11 C px 442 -5.029822 17 C s
254 -4.902168 10 C px 95 4.700896 4 C s
444 -4.696786 17 C py 39 -4.575751 2 C py
Vector 473 Occ=0.000000D+00 E= 4.526364D+00
MO Center= 3.1D-02, -9.2D-01, 2.2D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 4.946383 7 C px 146 4.804857 6 C px
442 4.690327 17 C s 388 4.050216 15 C s
200 -3.920638 8 C px 255 3.794386 10 C py
444 3.701181 17 C py 120 3.434543 5 C py
174 -3.382089 7 C py 39 -3.139595 2 C py
Vector 474 Occ=0.000000D+00 E= 4.615708D+00
MO Center= 5.3D-01, -2.0D-01, 1.8D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 4.912062 15 C s 95 4.567912 4 C s
91 -3.452782 4 C s 185 -3.400342 7 C d -2
416 -2.638570 16 C px 149 -2.465621 6 C s
415 -2.418461 16 C s 54 2.387096 2 C d 2
150 -2.352098 6 C px 158 -2.302196 6 C d -2
Vector 475 Occ=0.000000D+00 E= 4.681623D+00
MO Center= 2.8D-01, 1.7D+00, -3.4D-05, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 4.845737 11 C s 415 -3.488029 16 C s
508 3.394125 21 H s 388 3.361152 15 C s
37 3.114303 2 C s 172 -3.032010 7 C s
145 2.929831 6 C s 253 -2.897580 10 C s
104 -2.784151 4 C d -2 254 -2.555756 10 C px
Vector 476 Occ=0.000000D+00 E= 4.703574D+00
MO Center= 4.2D-01, -1.4D+00, 6.6D-05, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 4.055438 6 C s 173 -3.740288 7 C px
146 -3.720605 6 C px 172 -3.567710 7 C s
280 3.034830 11 C s 415 -2.821971 16 C s
151 2.439065 6 C py 286 2.406311 11 C py
351 2.390442 13 C d 2 266 -2.317080 10 C d -2
Vector 477 Occ=0.000000D+00 E= 4.821512D+00
MO Center= 5.7D-01, 9.5D-01, 6.0D-05, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 3.859192 10 C s 388 -3.845114 15 C s
307 -2.593434 12 O s 91 -2.441645 4 C s
95 2.434189 4 C s 151 -2.341894 6 C py
172 2.224481 7 C s 280 -2.232911 11 C s
281 2.094763 11 C px 97 -2.036808 4 C py
Vector 478 Occ=0.000000D+00 E= 4.858320D+00
MO Center= 2.3D-02, 2.2D+00, -1.1D-05, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.449717 3 C s 118 -3.313503 5 C s
498 -2.816378 20 H s 151 2.603804 6 C py
253 2.613245 10 C s 280 -2.440348 11 C s
286 2.165775 11 C py 178 2.036733 7 C py
257 2.039534 10 C s 176 -1.945276 7 C s
Vector 479 Occ=0.000000D+00 E= 4.896759D+00
MO Center= 1.5D-02, -1.9D+00, 1.8D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 4.205147 16 C s 538 -3.165669 24 H s
307 2.835506 12 O s 432 -2.203228 16 C d 2
176 2.055629 7 C s 419 1.900640 16 C s
428 1.903790 16 C d -2 266 -1.821150 10 C d -2
95 1.759085 4 C s 443 -1.735319 17 C px
Vector 480 Occ=0.000000D+00 E= 4.955121D+00
MO Center= 6.9D-01, 5.9D-01, 6.9D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 5.587366 11 C py 176 -4.812814 7 C s
257 4.833290 10 C s 95 4.350542 4 C s
149 -4.236935 6 C s 151 4.130267 6 C py
41 -3.763580 2 C s 205 2.763407 8 C py
177 2.736911 7 C px 43 -2.716576 2 C py
Vector 481 Occ=0.000000D+00 E= 5.088149D+00
MO Center= 5.6D-01, -1.7D+00, 1.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 2.738906 7 C s 419 2.424084 16 C s
286 -2.386387 11 C py 199 2.188762 8 C s
393 2.035174 15 C px 340 1.971943 13 C py
95 1.951032 4 C s 284 -1.930929 11 C s
338 -1.918352 13 C s 37 -1.833647 2 C s
Vector 482 Occ=0.000000D+00 E= 5.141139D+00
MO Center= -1.7D+00, 2.2D+00, -4.7D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.427565 1 O pz 5 -1.139856 1 O pz
44 -1.128262 2 C pz 13 -1.036760 1 O pz
179 0.791594 7 C pz 306 -0.682650 12 O pz
17 0.615295 1 O pz 310 0.562093 12 O pz
302 0.541585 12 O pz 71 0.508792 3 C pz
Vector 483 Occ=0.000000D+00 E= 5.160033D+00
MO Center= 8.3D-01, 6.1D-01, -3.0D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 1.427655 12 O pz 302 -1.123306 12 O pz
179 1.101750 7 C pz 310 -1.099991 12 O pz
152 -0.891738 6 C pz 44 -0.739295 2 C pz
9 0.704144 1 O pz 314 0.682474 12 O pz
5 -0.558264 1 O pz 287 -0.518647 11 C pz
Vector 484 Occ=0.000000D+00 E= 5.180038D+00
MO Center= 5.1D-01, 3.5D+00, 9.5D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.776963 3 C s 70 1.767322 3 C py
115 1.738983 5 C px 69 -1.667508 3 C px
95 1.589311 4 C s 145 -1.536382 6 C s
123 -1.525323 5 C px 61 1.412790 3 C px
88 1.395969 4 C px 500 -1.380716 20 H s
Vector 485 Occ=0.000000D+00 E= 5.182955D+00
MO Center= -2.2D+00, -2.6D+00, 6.7D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
468 1.558647 18 O pz 449 -1.297231 17 C pz
464 -1.244699 18 O pz 260 1.207418 10 C pz
472 -1.121473 18 O pz 476 0.652223 18 O pz
422 0.575839 16 C pz 287 -0.401015 11 C pz
445 0.391183 17 C pz 256 -0.363415 10 C pz
Vector 486 Occ=0.000000D+00 E= 5.192386D+00
MO Center= 6.1D-01, 3.4D-01, 1.6D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 2.221285 10 C px 91 -1.875913 4 C s
393 1.797764 15 C px 340 1.752046 13 C py
149 -1.675194 6 C s 170 1.622472 7 C py
444 1.629838 17 C py 197 1.583566 8 C py
280 -1.585935 11 C s 281 1.589621 11 C px
Vector 487 Occ=0.000000D+00 E= 5.233909D+00
MO Center= -2.4D+00, 5.1D-02, 2.4D-04, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.600758 9 O pz 221 -1.274532 9 O pz
206 -1.109076 8 C pz 229 -1.108264 9 O pz
233 0.744627 9 O pz 179 0.569502 7 C pz
260 0.435334 10 C pz 202 0.382822 8 C pz
175 -0.271925 7 C pz 256 -0.270147 10 C pz
Vector 488 Occ=0.000000D+00 E= 5.234034D+00
MO Center= 1.3D+00, 1.4D+00, 3.1D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 4.580845 4 C s 118 3.988385 5 C s
91 -3.596890 4 C s 64 2.505979 3 C s
147 -1.955884 6 C py 393 -1.829955 15 C px
420 -1.813478 16 C px 392 1.747893 15 C s
151 -1.677162 6 C py 43 -1.624585 2 C py
Vector 489 Occ=0.000000D+00 E= 5.251562D+00
MO Center= 5.5D-01, -2.3D+00, 1.7D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 3.119129 5 C s 176 2.423728 7 C s
257 -2.280813 10 C s 415 -2.195713 16 C s
91 -2.044966 4 C s 388 1.901208 15 C s
64 1.830666 3 C s 147 -1.787498 6 C py
421 1.598239 16 C py 205 -1.558242 8 C py
Vector 490 Occ=0.000000D+00 E= 5.298312D+00
MO Center= 3.0D+00, -1.9D+00, -4.1D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
341 1.570086 13 C pz 360 -1.561911 14 O pz
287 -1.408090 11 C pz 356 1.244632 14 O pz
364 1.081263 14 O pz 260 0.908643 10 C pz
395 -0.824445 15 C pz 368 -0.759372 14 O pz
449 -0.651612 17 C pz 422 0.558138 16 C pz
Vector 491 Occ=0.000000D+00 E= 5.353130D+00
MO Center= 4.9D-01, -1.1D+00, 7.0D-05, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 2.689218 17 C py 266 -2.043220 10 C d -2
412 -2.021785 16 C px 385 -1.738858 15 C px
251 1.715164 10 C py 116 1.551796 5 C py
332 -1.540772 13 C py 293 -1.520385 11 C d -2
455 1.397862 17 C d -2 282 1.369690 11 C py
Vector 492 Occ=0.000000D+00 E= 5.394324D+00
MO Center= 6.3D-02, 1.5D+00, 1.4D-05, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.800931 2 C py 116 -2.283595 5 C py
185 -2.059332 7 C d -2 61 2.025491 3 C px
201 2.004762 8 C py 88 1.960412 4 C px
170 1.806790 7 C py 440 1.777798 17 C py
158 -1.610879 6 C d -2 50 1.471285 2 C d -2
Vector 493 Occ=0.000000D+00 E= 5.565776D+00
MO Center= 1.1D+00, -1.2D+00, -1.7D-04, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 3.781549 10 C py 145 -3.384348 6 C s
282 -3.321537 11 C py 419 2.937998 16 C s
336 -2.897231 13 C py 118 2.854024 5 C s
280 2.860104 11 C s 201 2.792090 8 C py
338 -2.787950 13 C s 199 -2.658912 8 C s
Vector 494 Occ=0.000000D+00 E= 5.663525D+00
MO Center= -7.9D-01, 2.0D-01, -8.0D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 5.843175 7 C px 201 5.797981 8 C py
254 -5.204761 10 C px 146 4.477219 6 C px
280 3.958743 11 C s 281 -3.944506 11 C px
145 -3.508240 6 C s 336 2.578052 13 C py
189 2.494996 7 C d 2 174 2.334153 7 C py
Vector 495 Occ=0.000000D+00 E= 5.753240D+00
MO Center= -1.4D+00, 3.7D-01, -9.0D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 6.477664 4 C s 254 -3.858278 10 C px
281 -3.877310 11 C px 43 -3.720654 2 C py
444 -3.061306 17 C py 336 2.959401 13 C py
174 2.886275 7 C py 393 -2.833314 15 C px
420 -2.822588 16 C px 37 -2.801786 2 C s
Vector 496 Occ=0.000000D+00 E= 5.793608D+00
MO Center= 8.5D-01, -7.5D-02, -1.8D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.382043 11 C px 254 3.309727 10 C px
307 -3.221610 12 O s 336 -2.863606 13 C py
95 2.127695 4 C s 253 2.111235 10 C s
146 2.079338 6 C px 444 2.038122 17 C py
270 1.684383 10 C d 2 297 -1.667184 11 C d 2
Vector 497 Occ=0.000000D+00 E= 5.814180D+00
MO Center= -2.2D+00, -8.5D-01, 2.5D-04, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
469 2.738435 18 O s 255 -2.419038 10 C py
442 -2.286485 17 C s 10 -1.926631 1 O s
232 -1.705379 9 O py 16 -1.683642 1 O py
475 -1.657955 18 O py 286 -1.605483 11 C py
259 -1.543745 10 C py 151 -1.467957 6 C py
Vector 498 Occ=0.000000D+00 E= 6.193752D+00
MO Center= 1.7D+00, -1.4D+00, -2.1D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 3.444074 14 O s 286 -2.398797 11 C py
95 -2.171485 4 C s 331 -1.946562 13 C px
358 -1.651753 14 O px 254 1.611574 10 C px
149 1.582321 6 C s 281 1.517806 11 C px
307 -1.500675 12 O s 351 -1.498700 13 C d 2
Vector 499 Occ=0.000000D+00 E= 6.277467D+00
MO Center= -2.0D+00, 5.6D-01, 8.3D-06, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 2.613495 4 C s 226 -2.622479 9 O s
199 2.461082 8 C s 196 -1.859211 8 C px
43 -1.786664 2 C py 281 -1.441128 11 C px
223 -1.332866 9 O px 253 -1.284141 10 C s
203 -1.211215 8 C s 146 -1.204947 6 C px
Vector 500 Occ=0.000000D+00 E= 6.295730D+00
MO Center= -1.0D+00, 2.3D-01, -8.5D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.524862 9 O s 173 -2.268782 7 C px
37 -2.139469 2 C s 54 2.134869 2 C d 2
361 -2.012061 14 O s 39 1.945157 2 C py
176 -1.921830 7 C s 254 1.916820 10 C px
185 -1.848017 7 C d -2 200 1.635608 8 C px
Vector 501 Occ=0.000000D+00 E= 6.312962D+00
MO Center= -1.7D+00, -1.3D+00, 3.2D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 4.088348 9 O s 442 -3.974227 17 C s
255 -3.551765 10 C py 200 3.115045 8 C px
459 2.539513 17 C d 2 444 -2.409440 17 C py
266 2.308307 10 C d -2 196 2.267776 8 C px
174 1.963650 7 C py 254 -1.968919 10 C px
Vector 502 Occ=0.000000D+00 E= 6.373621D+00
MO Center= 8.8D-01, 2.4D-01, -2.3D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 -3.194647 7 C py 37 2.962941 2 C s
118 -2.754084 5 C s 255 -2.478742 10 C py
147 2.312019 6 C py 39 -2.062509 2 C py
442 -2.057053 17 C s 172 -1.987794 7 C s
282 1.939234 11 C py 173 1.906439 7 C px
Vector 503 Occ=0.000000D+00 E= 6.967489D+00
MO Center= -2.4D+00, 7.4D-02, 1.1D-04, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 1.107493 9 O d -1 240 -0.583101 9 O d -1
179 0.428522 7 C pz 260 -0.427920 10 C pz
213 0.307015 8 C d -1 449 0.308331 17 C pz
44 -0.299483 2 C pz 287 0.238596 11 C pz
152 -0.227532 6 C pz 316 -0.151730 12 O d -1
Vector 504 Occ=0.000000D+00 E= 6.993590D+00
MO Center= -2.3D+00, 2.6D+00, -4.9D-04, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.111225 1 O d -1 24 -0.682277 1 O d -1
51 0.301303 2 C d -1 496 0.255799 19 H pz
318 -0.242990 12 O d 1 13 -0.208376 1 O pz
179 -0.195266 7 C pz 323 0.144952 12 O d 1
80 -0.139317 3 C d 1 44 0.125384 2 C pz
Vector 505 Occ=0.000000D+00 E= 7.023232D+00
MO Center= 8.9D-01, -2.2D+00, 1.8D-05, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 0.852499 14 O d -1 478 0.719722 18 O d -1
375 -0.439804 14 O d -1 483 -0.435315 18 O d -1
348 0.219955 13 C d -1 556 -0.168917 25 H pz
456 0.145459 17 C d -1 372 0.128309 14 O d 1
472 0.128277 18 O pz 260 0.125252 10 C pz
Vector 506 Occ=0.000000D+00 E= 7.035846D+00
MO Center= 4.2D-01, -1.6D+00, 6.1D-05, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 -0.729919 18 O d -1 370 0.667160 14 O d -1
318 -0.534455 12 O d 1 483 0.447961 18 O d -1
375 -0.350178 14 O d -1 323 0.337577 12 O d 1
348 0.209166 13 C d -1 456 -0.205766 17 C d -1
310 0.200480 12 O pz 159 0.192725 6 C d -1
Vector 507 Occ=0.000000D+00 E= 7.054231D+00
MO Center= -2.4D+00, 2.5D+00, -4.8D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.122169 1 O d 1 26 -0.746154 1 O d 1
53 -0.438879 2 C d 1 13 0.344143 1 O pz
186 -0.163644 7 C d -1 179 0.159204 7 C pz
316 0.150927 12 O d -1 188 0.146538 7 C d 1
78 0.144772 3 C d -1 260 0.140410 10 C pz
Vector 508 Occ=0.000000D+00 E= 7.063239D+00
MO Center= 8.3D-01, -3.8D-01, -1.3D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 0.933967 12 O d 1 323 -0.609316 12 O d 1
478 -0.460825 18 O d -1 310 -0.378982 12 O pz
294 0.300151 11 C d -1 483 0.291360 18 O d -1
159 -0.279847 6 C d -1 370 0.258846 14 O d -1
372 0.235758 14 O d 1 267 -0.221518 10 C d -1
Vector 509 Occ=0.000000D+00 E= 7.078157D+00
MO Center= -2.4D+00, 8.0D-02, 1.1D-04, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 2.879348 4 C s 199 -2.753639 8 C s
200 -2.395740 8 C px 37 2.323564 2 C s
253 2.292198 10 C s 442 1.936759 17 C s
174 -1.883513 7 C py 255 1.760364 10 C py
172 1.737809 7 C s 226 -1.456668 9 O s
Vector 510 Occ=0.000000D+00 E= 7.089446D+00
MO Center= -2.2D+00, -2.5D+00, 6.7D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
480 1.122844 18 O d 1 485 -0.735357 18 O d 1
458 -0.428090 17 C d 1 472 0.333517 18 O pz
316 -0.183837 12 O d -1 260 0.159417 10 C pz
478 -0.150879 18 O d -1 269 0.149396 10 C d 1
429 -0.147538 16 C d -1 267 0.136692 10 C d -1
Vector 511 Occ=0.000000D+00 E= 7.130935D+00
MO Center= 3.1D+00, -1.9D+00, -4.3D-04, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 5.474760 11 C s 253 -4.015361 10 C s
388 3.803213 15 C s 254 -3.362834 10 C px
415 -3.179459 16 C s 281 -2.787608 11 C px
335 2.462704 13 C px 361 -1.945505 14 O s
443 1.749219 17 C px 334 -1.616101 13 C s
Vector 512 Occ=0.000000D+00 E= 7.177605D+00
MO Center= 1.6D+00, -1.2D-01, -2.6D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 1.040130 12 O d -1 321 -0.778944 12 O d -1
372 -0.379744 14 O d 1 161 -0.361678 6 C d 1
296 0.322166 11 C d 1 269 0.248197 10 C d 1
188 -0.245087 7 C d 1 377 0.240021 14 O d 1
159 -0.231505 6 C d -1 213 0.216075 8 C d -1
Vector 513 Occ=0.000000D+00 E= 7.218025D+00
MO Center= -2.3D+00, 3.8D-02, 1.0D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 1.133853 9 O d 1 242 -0.842406 9 O d 1
215 -0.616604 8 C d 1 229 0.533467 9 O pz
267 -0.297756 10 C d -1 186 0.295210 7 C d -1
318 0.195954 12 O d 1 198 -0.184628 8 C pz
269 0.172173 10 C d 1 456 -0.168807 17 C d -1
Vector 514 Occ=0.000000D+00 E= 7.251808D+00
MO Center= 1.6D+00, 1.4D-01, -2.7D-04, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 6.531117 6 C s 280 5.500873 11 C s
172 -4.649889 7 C s 253 -3.963401 10 C s
173 -2.553101 7 C px 146 -2.332502 6 C px
118 -2.091891 5 C s 91 1.957291 4 C s
254 -1.874812 10 C px 307 -1.687058 12 O s
Vector 515 Occ=0.000000D+00 E= 7.279416D+00
MO Center= -2.4D+00, 2.6D+00, -4.8D-04, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.857976 2 C s 172 -4.018372 7 C s
64 -3.769696 3 C s 10 -3.667943 1 O s
118 -2.420637 5 C s 145 2.154047 6 C s
95 2.133609 4 C s 91 2.109265 4 C s
205 1.775919 8 C py 488 1.623180 19 H s
Vector 516 Occ=0.000000D+00 E= 7.283322D+00
MO Center= 2.9D+00, -1.7D+00, -3.9D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 1.064135 14 O d 1 377 -0.780357 14 O d 1
350 -0.569314 13 C d 1 364 -0.470810 14 O pz
316 0.417871 12 O d -1 321 -0.352152 12 O d -1
294 -0.306842 11 C d -1 296 0.230234 11 C d 1
267 0.190527 10 C d -1 333 0.183390 13 C pz
Vector 517 Occ=0.000000D+00 E= 7.322022D+00
MO Center= -2.2D+00, -2.5D+00, 6.6D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 6.467166 17 C s 469 -3.553918 18 O s
253 -3.426199 10 C s 415 -3.309793 16 C s
205 -1.838708 8 C py 470 -1.617257 18 O px
548 1.624165 25 H s 37 -1.557390 2 C s
419 1.518409 16 C s 473 -1.451299 18 O s
Vector 518 Occ=0.000000D+00 E= 7.415741D+00
MO Center= -2.4D+00, 3.8D-01, 3.1D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 5.438552 8 C s 226 -3.042973 9 O s
227 -1.993903 9 O px 230 -1.957089 9 O s
253 -1.610254 10 C s 172 -1.523735 7 C s
442 -1.277047 17 C s 37 -1.131580 2 C s
216 1.052666 8 C d 2 255 -1.035513 10 C py
Vector 519 Occ=0.000000D+00 E= 7.437753D+00
MO Center= -2.2D+00, 1.2D+00, -2.0D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.092904 8 C s 95 -1.365449 4 C s
174 1.369553 7 C py 50 1.286839 2 C d -2
173 1.220533 7 C px 12 1.080260 1 O py
14 -1.040567 1 O s 18 -0.939472 1 O d -2
38 -0.930282 2 C px 23 0.911796 1 O d -2
Vector 520 Occ=0.000000D+00 E= 7.456852D+00
MO Center= -1.0D+00, -1.2D+00, 1.5D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 3.568142 8 C s 255 -1.625858 10 C py
172 -1.569787 7 C s 95 -1.432590 4 C s
334 1.268151 13 C s 254 1.242036 10 C px
253 -1.145151 10 C s 145 1.116340 6 C s
392 -1.023470 15 C s 455 -0.980354 17 C d -2
Vector 521 Occ=0.000000D+00 E= 7.495158D+00
MO Center= 1.8D+00, -1.5D+00, -2.9D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 6.300217 13 C s 442 -3.195240 17 C s
361 -3.135487 14 O s 388 -2.173388 15 C s
415 1.989651 16 C s 362 1.968206 14 O px
255 -1.955714 10 C py 365 -1.587057 14 O s
280 -1.294174 11 C s 281 -1.290399 11 C px
Vector 522 Occ=0.000000D+00 E= 7.500421D+00
MO Center= -1.1D+00, -6.2D-01, 4.1D-05, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 2.796205 13 C s 173 -2.006740 7 C px
212 1.538565 8 C d -2 95 1.465057 4 C s
361 -1.376987 14 O s 145 1.281363 6 C s
254 1.246975 10 C px 286 1.178550 11 C py
41 -1.161241 2 C s 201 -1.160589 8 C py
Vector 523 Occ=0.000000D+00 E= 7.520434D+00
MO Center= 1.6D+00, -1.8D+00, -1.7D-04, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 1.941203 6 C s 151 -1.702744 6 C py
340 -1.539894 13 C py 420 -1.531232 16 C px
347 1.433832 13 C d -2 419 -1.337404 16 C s
446 -1.343907 17 C s 393 -1.248169 15 C px
338 1.179536 13 C s 334 -1.165707 13 C s
Vector 524 Occ=0.000000D+00 E= 7.615772D+00
MO Center= -2.4D+00, 2.6D+00, -4.8D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
488 -2.349517 19 H s 64 2.309494 3 C s
39 -2.055744 2 C py 145 -1.935956 6 C s
12 1.891351 1 O py 419 1.776711 16 C s
38 -1.763234 2 C px 14 -1.702125 1 O s
338 -1.686474 13 C s 11 -1.646911 1 O px
Vector 525 Occ=0.000000D+00 E= 7.659639D+00
MO Center= -2.3D+00, -2.5D+00, 6.6D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.088561 4 C s 280 2.503754 11 C s
254 -2.275522 10 C px 548 2.260472 25 H s
415 -2.235374 16 C s 444 -2.025147 17 C py
443 2.000875 17 C px 471 1.969540 18 O py
420 -1.850339 16 C px 473 1.826546 18 O s
Vector 526 Occ=0.000000D+00 E= 7.733351D+00
MO Center= 1.5D+00, 1.1D-01, -2.5D-04, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 4.223688 11 C s 253 -3.463099 10 C s
254 -3.390276 10 C px 281 -3.304366 11 C px
145 3.116206 6 C s 307 -2.532886 12 O s
309 -1.682782 12 O py 158 -1.545691 6 C d -2
297 1.516232 11 C d 2 185 -1.397019 7 C d -2
Vector 527 Occ=0.000000D+00 E= 7.783885D+00
MO Center= 1.6D+00, 8.6D-02, -2.6D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 4.259543 6 C px 281 -4.137770 11 C px
173 3.961069 7 C px 309 -3.699350 12 O py
254 -3.569851 10 C px 201 2.865959 8 C py
172 2.767891 7 C s 145 -2.221945 6 C s
282 -2.139753 11 C py 253 -1.936901 10 C s
Vector 528 Occ=0.000000D+00 E= 2.377160D+01
MO Center= 4.4D-01, 1.3D+00, 1.8D-05, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.062875 8 C s 253 -1.544969 10 C s
172 -1.527411 7 C s 340 1.017132 13 C py
338 -0.989275 13 C s 419 0.926364 16 C s
83 -0.904617 4 C s 122 -0.882332 5 C s
393 0.843129 15 C px 149 -0.836629 6 C s
Vector 529 Occ=0.000000D+00 E= 2.393748D+01
MO Center= 2.9D-01, -1.0D+00, 1.3D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 1.924283 7 C s 286 -1.931345 11 C py
257 -1.716643 10 C s 151 -1.614407 6 C py
41 1.490702 2 C s 338 -1.107442 13 C s
380 -1.011376 15 C s 254 1.000023 10 C px
149 0.988815 6 C s 407 -0.956585 16 C s
Vector 530 Occ=0.000000D+00 E= 2.409931D+01
MO Center= -3.7D-01, 8.8D-01, -2.5D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 1.323380 8 C px 164 -1.146619 7 C s
255 -1.096170 10 C py 163 1.041796 7 C s
191 1.043958 8 C s 442 -1.010315 17 C s
226 0.999692 9 O s 190 -0.945517 8 C s
29 0.844067 2 C s 174 0.797912 7 C py
Vector 531 Occ=0.000000D+00 E= 2.414082D+01
MO Center= 4.0D-01, 2.8D+00, -8.5D-07, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.478035 3 C s 55 -1.340281 3 C s
145 1.137620 6 C s 110 -1.103559 5 C s
109 1.000694 5 C s 137 0.972316 6 C s
136 -0.879447 6 C s 254 0.837650 10 C px
173 -0.775042 7 C px 281 0.723951 11 C px
Vector 532 Occ=0.000000D+00 E= 2.416998D+01
MO Center= 1.1D-01, -1.5D-01, 9.6D-05, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.133667 2 C s 176 1.063026 7 C s
257 -1.011352 10 C s 83 -0.977474 4 C s
245 0.975616 10 C s 434 -0.949924 17 C s
380 0.895293 15 C s 82 0.884818 4 C s
244 -0.884556 10 C s 253 0.869987 10 C s
Vector 533 Occ=0.000000D+00 E= 2.419023D+01
MO Center= 9.7D-01, -1.7D+00, -2.8D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 1.630084 11 C s 326 -1.472820 13 C s
325 1.332536 13 C s 272 1.153757 11 C s
271 -1.043265 11 C s 254 -0.956864 10 C px
335 0.883287 13 C px 434 -0.792830 17 C s
253 -0.757883 10 C s 146 0.747592 6 C px
Vector 534 Occ=0.000000D+00 E= 2.421554D+01
MO Center= 6.7D-01, 1.5D+00, 6.0D-05, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.198613 4 C s 83 1.051229 4 C s
110 -1.049514 5 C s 82 -0.950527 4 C s
109 0.949741 5 C s 56 -0.749355 3 C s
137 0.746278 6 C s 173 -0.733102 7 C px
253 0.728247 10 C s 119 0.723520 5 C px
Vector 535 Occ=0.000000D+00 E= 2.425505D+01
MO Center= 4.2D-01, -1.8D+00, 9.8D-05, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
380 1.239784 15 C s 407 -1.154361 16 C s
379 -1.121890 15 C s 406 1.044032 16 C s
335 0.918906 13 C px 282 -0.871747 11 C py
174 0.780571 7 C py 255 0.775767 10 C py
443 0.777247 17 C px 245 -0.768125 10 C s
Vector 536 Occ=0.000000D+00 E= 2.427905D+01
MO Center= 1.1D-01, 1.4D-01, 6.2D-05, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 1.780060 8 C s 164 -1.076557 7 C s
407 1.044069 16 C s 163 0.969264 7 C s
172 -0.949949 7 C s 406 -0.942323 16 C s
255 -0.927908 10 C py 83 0.813966 4 C s
82 -0.732481 4 C s 56 0.721629 3 C s
Vector 537 Occ=0.000000D+00 E= 2.435162D+01
MO Center= 1.3D-01, 1.7D+00, -4.5D-05, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.361598 2 C s 28 -1.218793 2 C s
110 -1.172798 5 C s 109 1.053341 5 C s
33 -0.909066 2 C s 137 -0.880658 6 C s
281 -0.879238 11 C px 136 0.788600 6 C s
114 0.752600 5 C s 172 0.726284 7 C s
Vector 538 Occ=0.000000D+00 E= 2.440165D+01
MO Center= 2.3D-01, -1.3D+00, 7.5D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 1.176711 17 C s 176 1.118071 7 C s
245 1.093939 10 C s 326 -1.078582 13 C s
257 -1.062466 10 C s 433 -1.053660 17 C s
244 -0.980965 10 C s 325 0.966714 13 C s
205 -0.945984 8 C py 438 -0.784709 17 C s
Vector 539 Occ=0.000000D+00 E= 2.443646D+01
MO Center= 2.8D-01, -3.3D-01, -5.0D-05, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.511729 4 C s 272 1.332058 11 C s
280 1.214648 11 C s 271 -1.191141 11 C s
174 -1.065952 7 C py 146 1.022251 6 C px
205 -1.003879 8 C py 191 -0.993929 8 C s
254 -0.968591 10 C px 164 -0.928249 7 C s
Vector 540 Occ=0.000000D+00 E= 2.448017D+01
MO Center= -3.8D-01, -4.3D-01, 2.6D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 1.568092 8 C s 190 -1.397257 8 C s
255 -1.267961 10 C py 145 -1.133696 6 C s
281 -1.082878 11 C px 195 -1.061838 8 C s
266 -0.948532 10 C d -2 442 -0.936982 17 C s
307 0.829352 12 O s 245 0.818627 10 C s
Vector 541 Occ=0.000000D+00 E= 5.014922D+01
MO Center= -2.4D+00, 2.7D+00, -5.0D-04, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -2.341075 1 O s 1 2.236404 1 O s
38 -1.453945 2 C px 145 -1.240236 6 C s
10 -1.179389 1 O s 173 1.069135 7 C px
64 1.008856 3 C s 91 -0.990351 4 C s
174 0.937332 7 C py 199 0.742857 8 C s
Vector 542 Occ=0.000000D+00 E= 5.018648D+01
MO Center= -2.2D+00, -2.5D+00, 6.4D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
461 -2.271828 18 O s 460 2.170561 18 O s
443 -1.401128 17 C px 469 -1.141975 18 O s
280 -1.085877 11 C s 255 -0.953465 10 C py
415 0.936799 16 C s 254 0.915430 10 C px
388 -0.883576 15 C s 199 0.744553 8 C s
Vector 543 Occ=0.000000D+00 E= 5.021814D+01
MO Center= 4.9D-01, -1.7D-02, -1.4D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 -1.939569 12 O s 298 1.849801 12 O s
199 1.551411 8 C s 307 -1.326469 12 O s
218 -1.163627 9 O s 217 1.112341 9 O s
311 -1.058799 12 O s 254 0.867933 10 C px
147 -0.851824 6 C py 281 0.692117 11 C px
Vector 544 Occ=0.000000D+00 E= 5.030013D+01
MO Center= 8.3D-01, -1.1D+00, -1.9D-04, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 1.819207 11 C s 353 -1.726089 14 O s
352 1.649520 14 O s 253 -1.594862 10 C s
200 1.452439 8 C px 218 1.446139 9 O s
217 -1.379723 9 O s 335 1.141845 13 C px
174 1.108495 7 C py 388 1.014076 15 C s
Vector 545 Occ=0.000000D+00 E= 5.031747D+01
MO Center= 8.8D-01, -7.6D-01, -2.1D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 -1.520836 14 O s 352 1.452798 14 O s
218 -1.369462 9 O s 217 1.306063 9 O s
200 -1.284938 8 C px 255 1.279247 10 C py
145 -1.173983 6 C s 299 1.162550 12 O s
298 -1.106192 12 O s 282 -1.065622 11 C py
center of mass
--------------
x = 0.00035400 y = -0.02490020 z = 0.00001032
moments of inertia (a.u.)
------------------
4987.535116653060 443.316709679832 0.168044132791
443.316709679832 2497.537932113160 0.230904620956
0.168044132791 0.230904620956 7485.072873022886
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -1.613943 -0.731168 -0.731168 -0.151606
1 0 1 0 2.552483 1.361475 1.361475 -0.170467
1 0 0 1 0.001052 -0.001319 -0.001319 0.003690
2 2 0 0 -109.857518 -704.633912 -704.633912 1299.410305
2 1 1 0 11.149437 113.062966 113.062966 -214.976495
2 1 0 1 -0.000226 0.044699 0.044699 -0.089624
2 0 2 0 -79.373924 -1388.655503 -1388.655503 2697.937083
2 0 1 1 -0.002621 0.061186 0.061186 -0.124993
2 0 0 2 -80.718315 -40.359182 -40.359182 0.000049
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 25
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
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: 556
number of shells: 240
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 21.0 434
C 0.70 49 21.0 434
H 0.35 45 22.0 434
Grid pruning is: on
Number of quadrature shells: 1197
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636797 5.165899 -0.000966 0.000633 0.000578 -0.000010
2 C -2.065410 4.978987 -0.000374 -0.000989 0.000302 0.000002
3 C -0.614126 7.171314 0.000001 0.000275 0.000127 -0.000001
4 C 2.020742 7.030145 0.000365 -0.000342 0.000595 -0.000000
5 C 3.217444 4.719207 0.000201 0.000108 -0.001224 0.000002
6 C 1.746981 2.513977 -0.000189 -0.000090 0.001724 0.000005
7 C -0.910995 2.560764 -0.000303 0.000440 -0.001561 -0.000004
8 C -2.341669 0.134813 0.000041 -0.001494 0.000268 0.000004
9 O -4.653250 0.106426 0.000216 0.001668 -0.000147 0.000001
10 C -0.770869 -2.175338 0.000213 -0.000113 -0.002371 -0.000002
11 C 1.884632 -1.967284 -0.000218 0.000773 0.001197 0.000003
12 O 3.054352 0.353741 -0.000497 -0.000389 -0.000032 -0.000007
13 C 3.658425 -4.056391 -0.000369 0.000799 -0.002033 0.000000
14 O 6.027207 -3.749420 -0.000830 -0.001145 0.000006 0.000000
15 C 2.412531 -6.441898 0.000078 -0.000191 0.000690 -0.000000
16 C -0.205944 -6.692267 0.000608 0.000780 0.001277 -0.000001
17 C -1.819930 -4.633226 0.000755 -0.000628 -0.000694 0.000003
18 O -4.423253 -4.976492 0.001318 0.000279 0.000828 -0.000003
19 H -5.058899 6.934796 0.000127 -0.000089 0.000126 0.000005
20 H -1.554153 8.991877 -0.000068 -0.000067 0.000065 0.000000
21 H 3.123931 8.752492 0.000720 0.000065 0.000055 0.000001
22 H 5.249025 4.536163 0.000344 -0.000085 0.000275 -0.000000
23 H 3.612494 -8.099868 -0.000027 0.000716 0.000294 -0.000001
24 H -1.043299 -8.570922 0.000896 -0.000930 0.000119 -0.000000
25 H -4.697649 -6.773052 0.002923 0.000016 -0.000463 0.000003
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 67.27 |
----------------------------------------
| WALL | 0.03 | 74.24 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -876.02828710 -5.8D-04 0.00167 0.00032 0.01211 0.06010 1845.1
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.36431 -0.00050
2 Stretch 1 19 0.96234 0.00014
3 Stretch 2 3 1.39130 0.00016
4 Stretch 2 7 1.41800 0.00131
5 Stretch 3 4 1.39631 -0.00025
6 Stretch 3 20 1.08425 0.00009
7 Stretch 4 5 1.37714 0.00057
8 Stretch 4 21 1.08236 0.00008
9 Stretch 5 6 1.40260 -0.00027
10 Stretch 5 22 1.07942 -0.00011
11 Stretch 6 7 1.40676 -0.00009
12 Stretch 6 12 1.33619 0.00051
13 Stretch 7 8 1.49037 0.00035
14 Stretch 8 9 1.22333 -0.00167
15 Stretch 8 10 1.47831 0.00045
16 Stretch 10 11 1.40954 0.00016
17 Stretch 10 17 1.41418 -0.00079
18 Stretch 11 12 1.37539 0.00032
19 Stretch 11 13 1.45025 0.00047
20 Stretch 13 14 1.26399 -0.00114
21 Stretch 13 15 1.42415 -0.00107
22 Stretch 15 16 1.39196 0.00043
23 Stretch 15 23 1.08304 0.00018
24 Stretch 16 17 1.38444 -0.00076
25 Stretch 16 24 1.08842 0.00027
26 Stretch 17 18 1.38954 -0.00034
27 Stretch 18 25 0.96172 0.00045
28 Bend 1 2 3 119.34642 -0.00041
29 Bend 1 2 7 119.67643 0.00055
30 Bend 2 1 19 107.57868 0.00005
31 Bend 2 3 4 120.43709 0.00004
32 Bend 2 3 20 119.18705 -0.00003
33 Bend 2 7 6 116.52739 -0.00046
34 Bend 2 7 8 123.95162 0.00037
35 Bend 3 2 7 120.97716 -0.00014
36 Bend 3 4 5 120.44385 0.00004
37 Bend 3 4 21 119.57336 -0.00000
38 Bend 4 3 20 120.37586 -0.00001
39 Bend 4 5 6 118.92732 0.00020
40 Bend 4 5 22 122.52545 -0.00024
41 Bend 5 4 21 119.98279 -0.00003
42 Bend 5 6 7 122.68720 0.00033
43 Bend 5 6 12 115.12210 -0.00008
44 Bend 6 5 22 118.54724 0.00004
45 Bend 6 7 8 119.52098 0.00010
46 Bend 6 12 11 122.07115 0.00024
47 Bend 7 6 12 122.19070 -0.00025
48 Bend 7 8 9 121.23301 -0.00000
49 Bend 7 8 10 115.25660 0.00021
50 Bend 8 10 11 119.73410 -0.00029
51 Bend 8 10 17 122.67257 -0.00013
52 Bend 9 8 10 123.51039 -0.00021
53 Bend 10 11 12 121.22646 -0.00001
54 Bend 10 11 13 125.85364 -0.00057
55 Bend 10 17 16 118.79529 -0.00013
56 Bend 10 17 18 120.62498 -0.00013
57 Bend 11 10 17 117.59334 0.00041
58 Bend 11 13 14 122.94968 -0.00005
59 Bend 11 13 15 112.08946 -0.00009
60 Bend 12 11 13 112.91989 0.00058
61 Bend 13 15 16 123.03884 0.00004
62 Bend 13 15 23 116.52768 -0.00043
63 Bend 14 13 15 124.96085 0.00014
64 Bend 15 16 17 122.62943 0.00032
65 Bend 15 16 24 119.48532 0.00033
66 Bend 16 15 23 120.43348 0.00038
67 Bend 16 17 18 120.57974 0.00025
68 Bend 17 16 24 117.88526 -0.00065
69 Bend 17 18 25 106.19545 -0.00008
70 Torsion 1 2 3 4 -179.99387 0.00000
71 Torsion 1 2 3 20 0.00376 0.00000
72 Torsion 1 2 7 6 179.98772 -0.00000
73 Torsion 1 2 7 8 -0.02167 -0.00000
74 Torsion 2 3 4 5 0.00399 0.00000
75 Torsion 2 3 4 21 -179.99786 0.00000
76 Torsion 2 7 6 5 0.00891 0.00000
77 Torsion 2 7 6 12 -179.98971 0.00000
78 Torsion 2 7 8 9 0.00203 -0.00000
79 Torsion 2 7 8 10 -179.99653 -0.00000
80 Torsion 3 2 1 19 -0.03830 -0.00000
81 Torsion 3 2 7 6 -0.00844 -0.00000
82 Torsion 3 2 7 8 179.98216 -0.00000
83 Torsion 3 4 5 6 -0.00363 -0.00000
84 Torsion 3 4 5 22 179.99576 -0.00000
85 Torsion 4 3 2 7 0.00231 0.00000
86 Torsion 4 5 6 7 -0.00304 -0.00000
87 Torsion 4 5 6 12 179.99567 -0.00000
88 Torsion 5 4 3 20 -179.99361 0.00000
89 Torsion 5 6 7 8 -179.98214 0.00000
90 Torsion 5 6 12 11 179.98234 -0.00000
91 Torsion 6 5 4 21 179.99822 -0.00000
92 Torsion 6 7 8 9 179.99238 -0.00000
93 Torsion 6 7 8 10 -0.00618 -0.00000
94 Torsion 6 12 11 10 0.00498 0.00000
95 Torsion 6 12 11 13 -179.99390 0.00000
96 Torsion 7 2 1 19 179.96547 -0.00000
97 Torsion 7 2 3 20 179.99993 0.00000
98 Torsion 7 6 5 22 179.99755 -0.00000
99 Torsion 7 6 12 11 -0.01894 -0.00000
100 Torsion 7 8 10 11 -0.00663 -0.00000
101 Torsion 7 8 10 17 179.99453 -0.00000
102 Torsion 8 7 6 12 0.01924 0.00000
103 Torsion 8 10 11 12 0.00780 0.00000
104 Torsion 8 10 11 13 -179.99347 0.00000
105 Torsion 8 10 17 16 179.99321 -0.00000
106 Torsion 8 10 17 18 -0.00415 -0.00000
107 Torsion 9 8 10 11 179.99485 0.00000
108 Torsion 9 8 10 17 -0.00399 -0.00000
109 Torsion 10 11 13 14 179.99801 -0.00000
110 Torsion 10 11 13 15 -0.00236 -0.00000
111 Torsion 10 17 16 15 0.00338 0.00000
112 Torsion 10 17 16 24 -179.99576 0.00000
113 Torsion 10 17 18 25 -179.95709 0.00000
114 Torsion 11 10 17 16 -0.00565 -0.00000
115 Torsion 11 10 17 18 179.99699 -0.00000
116 Torsion 11 13 15 16 -0.00033 -0.00000
117 Torsion 11 13 15 23 179.99919 -0.00000
118 Torsion 12 6 5 22 -0.00374 -0.00000
119 Torsion 12 11 10 17 -179.99330 0.00000
120 Torsion 12 11 13 14 -0.00318 -0.00000
121 Torsion 12 11 13 15 179.99645 -0.00000
122 Torsion 13 11 10 17 0.00543 0.00000
123 Torsion 13 15 16 17 -0.00028 0.00000
124 Torsion 13 15 16 24 179.99885 0.00000
125 Torsion 14 13 15 16 179.99929 -0.00000
126 Torsion 14 13 15 23 -0.00119 -0.00000
127 Torsion 15 16 17 18 -179.99926 -0.00000
128 Torsion 16 17 18 25 0.04559 0.00000
129 Torsion 17 16 15 23 -179.99978 0.00000
130 Torsion 18 17 16 24 0.00160 0.00000
131 Torsion 20 3 4 21 0.00454 0.00000
132 Torsion 21 4 5 22 -0.00239 -0.00000
133 Torsion 23 15 16 24 -0.00065 0.00000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 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
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 25
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
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: 556
number of shells: 240
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 21.0 434
C 0.70 49 21.0 434
H 0.35 45 22.0 434
Grid pruning is: on
Number of quadrature shells: 1197
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 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.88895E-08
Largest S eigenvalue : 9.04401E-06
!! The overlap matrix has 11 vectors deemed linearly dependent with
eigenvalues:
5.89D-08 1.97D-07 2.67D-07 3.17D-07 1.14D-06 1.18D-06 2.41D-06 3.17D-06
3.72D-06 4.30D-06 9.04D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Time after variat. SCF: 1847.8
Time prior to 1st pass: 1847.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.08 62080388
Stack Space remaining (MW): 62.26 62255468
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -876.0282939017 -2.13D+03 1.21D-04 2.62D-04 1867.4
d= 0,ls=0.0,diis 2 -876.0283200850 -2.62D-05 1.57D-05 1.93D-05 1887.1
d= 0,ls=0.0,diis 3 -876.0283142986 5.79D-06 1.19D-05 7.09D-05 1902.8
d= 0,ls=0.0,diis 4 -876.0283219471 -7.65D-06 2.82D-06 1.72D-06 1918.9
d= 0,ls=0.0,diis 5 -876.0283221251 -1.78D-07 9.00D-07 2.45D-07 1938.6
Total DFT energy = -876.028322125061
One electron energy = -3701.650786006759
Coulomb energy = 1688.823395919716
Exchange-Corr. energy = -116.557568917097
Nuclear repulsion energy = 1253.356636879079
Numeric. integr. density = 125.999980873469
Total iterative time = 90.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.906099D+01
MO Center= -2.5D+00, 2.7D+00, -4.4D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551327 1 O s 2 0.469583 1 O s
38 -0.026070 2 C px
Vector 2 Occ=2.000000D+00 E=-1.906072D+01
MO Center= 1.6D+00, 1.9D-01, -2.5D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.551332 12 O s 299 0.469479 12 O s
307 -0.029991 12 O s 199 0.025789 8 C s
Vector 3 Occ=2.000000D+00 E=-1.901789D+01
MO Center= -2.3D+00, -2.6D+00, 6.6D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
460 0.551334 18 O s 461 0.469586 18 O s
443 -0.026661 17 C px
Vector 4 Occ=2.000000D+00 E=-1.896227D+01
MO Center= -2.5D+00, 6.1D-02, 1.1D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.551307 9 O s 218 0.469576 9 O s
200 -0.034449 8 C px
Vector 5 Occ=2.000000D+00 E=-1.889297D+01
MO Center= 3.2D+00, -2.0D+00, -4.0D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 0.551333 14 O s 353 0.469608 14 O s
335 0.027053 13 C px
Vector 6 Occ=2.000000D+00 E=-1.014815D+01
MO Center= -1.1D+00, 2.6D+00, -1.7D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.563032 2 C s 29 0.462939 2 C s
Vector 7 Occ=2.000000D+00 E=-1.013930D+01
MO Center= 9.3D-01, 1.3D+00, -9.8D-05, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.563003 6 C s 137 0.462875 6 C s
145 -0.028614 6 C s 141 0.025416 6 C s
Vector 8 Occ=2.000000D+00 E=-1.013106D+01
MO Center= -1.2D+00, 7.5D-02, 3.0D-05, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.563086 8 C s 191 0.462746 8 C s
195 0.026264 8 C s
Vector 9 Occ=2.000000D+00 E=-1.009402D+01
MO Center= 1.0D+00, -1.0D+00, -1.0D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.562986 11 C s 272 0.462912 11 C s
280 -0.033331 11 C s 276 0.025174 11 C s
Vector 10 Occ=2.000000D+00 E=-1.008930D+01
MO Center= -9.6D-01, -2.4D+00, 3.8D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
433 0.563007 17 C s 434 0.462902 17 C s
438 0.025131 17 C s
Vector 11 Occ=2.000000D+00 E=-1.008803D+01
MO Center= 1.1D+00, 3.7D+00, 1.6D-04, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.562671 4 C s 83 0.462921 4 C s
Vector 12 Occ=2.000000D+00 E=-1.007559D+01
MO Center= -3.2D-01, 3.8D+00, -2.3D-06, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.562597 3 C s 56 0.462805 3 C s
176 -0.028805 7 C s 257 0.026640 10 C s
Vector 13 Occ=2.000000D+00 E=-1.007523D+01
MO Center= -4.8D-01, 1.4D+00, -1.4D-04, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.562766 7 C s 164 0.462792 7 C s
95 0.035481 4 C s 172 -0.032979 7 C s
168 0.026721 7 C s
Vector 14 Occ=2.000000D+00 E=-1.006844D+01
MO Center= 1.7D+00, 2.5D+00, 8.3D-05, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.562783 5 C s 110 0.462936 5 C s
Vector 15 Occ=2.000000D+00 E=-1.006651D+01
MO Center= 1.9D+00, -2.1D+00, -1.7D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.563022 13 C s 326 0.462892 13 C s
286 -0.027952 11 C py
Vector 16 Occ=2.000000D+00 E=-1.005137D+01
MO Center= -4.1D-01, -1.1D+00, 1.2D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.562901 10 C s 245 0.462881 10 C s
253 -0.026899 10 C s 249 0.026496 10 C s
Vector 17 Occ=2.000000D+00 E=-1.003679D+01
MO Center= -1.1D-01, -3.5D+00, 3.2D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.562792 16 C s 407 0.462972 16 C s
176 0.028455 7 C s 257 -0.027325 10 C s
Vector 18 Occ=2.000000D+00 E=-1.001926D+01
MO Center= 1.3D+00, -3.4D+00, 5.8D-05, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
379 0.562792 15 C s 380 0.463041 15 C s
Vector 19 Occ=2.000000D+00 E=-9.862639D-01
MO Center= 1.4D+00, 2.5D-01, -2.0D-04, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 0.489532 12 O s 307 0.451941 12 O s
141 0.176112 6 C s 299 -0.172633 12 O s
276 0.137766 11 C s 298 -0.108000 12 O s
174 -0.106443 7 C py 311 0.101001 12 O s
147 0.096908 6 C py 255 0.094014 10 C py
Vector 20 Occ=2.000000D+00 E=-9.735583D-01
MO Center= -2.2D+00, 2.8D+00, -3.1D-04, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.502975 1 O s 10 0.419858 1 O s
2 -0.175528 1 O s 33 0.175733 2 C s
38 0.125621 2 C px 145 0.113655 6 C s
1 -0.109776 1 O s 173 -0.103208 7 C px
487 0.089939 19 H s 172 -0.074793 7 C s
Vector 21 Occ=2.000000D+00 E=-9.242400D-01
MO Center= -2.1D+00, -2.6D+00, 7.1D-04, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
465 0.496845 18 O s 469 0.418850 18 O s
461 -0.173495 18 O s 438 0.163040 17 C s
443 0.132578 17 C px 280 0.124180 11 C s
254 -0.118814 10 C px 460 -0.108521 18 O s
547 0.091159 25 H s 388 0.090218 15 C s
Vector 22 Occ=2.000000D+00 E=-8.975882D-01
MO Center= -2.1D+00, -2.7D-02, 1.1D-04, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.463973 9 O s 226 0.378427 9 O s
195 0.260185 8 C s 218 -0.162850 9 O s
223 0.109258 9 O px 465 -0.109477 18 O s
217 -0.101921 9 O s 191 -0.099736 8 C s
196 -0.093253 8 C px 200 0.088753 8 C px
Vector 23 Occ=2.000000D+00 E=-8.194298D-01
MO Center= 2.7D+00, -2.0D+00, -3.1D-04, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 0.458036 14 O s 361 0.377165 14 O s
330 0.269750 13 C s 353 -0.161074 14 O s
326 -0.103599 13 C s 358 -0.101831 14 O px
352 -0.100846 14 O s 331 0.080858 13 C px
335 -0.080734 13 C px 253 0.073209 10 C s
Vector 24 Occ=2.000000D+00 E=-7.593319D-01
MO Center= 3.7D-01, 2.5D+00, -2.4D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.225922 4 C s 114 0.206454 5 C s
60 0.203358 3 C s 141 0.180168 6 C s
168 0.180091 7 C s 33 0.170778 2 C s
172 0.135263 7 C s 118 0.120762 5 C s
64 0.116423 3 C s 307 -0.103340 12 O s
Vector 25 Occ=2.000000D+00 E=-7.074441D-01
MO Center= 1.1D-01, -1.7D+00, 1.1D-04, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.257350 10 C s 438 0.192690 17 C s
276 0.191187 11 C s 411 0.187567 16 C s
280 0.143651 11 C s 253 0.142225 10 C s
384 0.141925 15 C s 357 -0.120452 14 O s
361 -0.115196 14 O s 465 -0.102768 18 O s
Vector 26 Occ=2.000000D+00 E=-6.691877D-01
MO Center= 1.0D-01, 1.9D+00, -1.6D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.294431 7 C s 87 -0.246027 4 C s
60 -0.154700 3 C s 172 0.155166 7 C s
95 -0.133915 4 C s 141 0.130195 6 C s
114 -0.124399 5 C s 164 -0.113240 7 C s
222 -0.104408 9 O s 91 -0.102423 4 C s
Vector 27 Occ=2.000000D+00 E=-6.548286D-01
MO Center= 4.2D-01, 1.3D+00, -1.8D-05, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.225322 3 C s 141 -0.222922 6 C s
114 -0.216284 5 C s 33 0.190390 2 C s
411 -0.142986 16 C s 145 -0.135102 6 C s
276 0.129537 11 C s 305 -0.121233 12 O py
118 -0.104374 5 C s 384 -0.103039 15 C s
Vector 28 Occ=2.000000D+00 E=-6.248109D-01
MO Center= 9.5D-02, -8.6D-01, 8.9D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 -0.232317 16 C s 249 0.227889 10 C s
384 -0.209150 15 C s 33 -0.157778 2 C s
415 -0.137715 16 C s 114 0.123991 5 C s
276 0.117553 11 C s 87 0.115900 4 C s
253 0.113990 10 C s 195 0.103789 8 C s
Vector 29 Occ=2.000000D+00 E=-5.816926D-01
MO Center= 3.7D-01, -6.2D-01, 5.8D-05, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
438 0.216924 17 C s 276 -0.196135 11 C s
60 0.152685 3 C s 330 -0.152437 13 C s
384 -0.141821 15 C s 357 0.139108 14 O s
361 0.132943 14 O s 249 0.125142 10 C s
305 0.122595 12 O py 172 -0.116227 7 C s
Vector 30 Occ=2.000000D+00 E=-5.438203D-01
MO Center= -2.5D-01, 9.8D-01, -9.9D-06, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.201151 2 C s 114 0.152592 5 C s
384 -0.150468 15 C s 195 -0.145994 8 C s
438 0.139243 17 C s 95 0.123704 4 C s
60 -0.111202 3 C s 118 0.110598 5 C s
170 0.107451 7 C py 87 -0.105238 4 C s
Vector 31 Occ=2.000000D+00 E=-5.349636D-01
MO Center= 3.3D-01, 2.1D-01, 5.3D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.183722 4 C s 411 0.178765 16 C s
141 -0.151105 6 C s 330 -0.136308 13 C s
60 -0.117270 3 C s 168 0.114573 7 C s
257 0.113893 10 C s 91 0.112213 4 C s
176 -0.111581 7 C s 68 0.099452 3 C s
Vector 32 Occ=2.000000D+00 E=-5.046150D-01
MO Center= -4.2D-01, 9.0D-01, -9.0D-05, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.147173 1 O px 173 -0.146363 7 C px
384 0.143893 15 C s 8 -0.125260 1 O py
195 0.121990 8 C s 69 -0.113800 3 C px
11 0.112311 1 O px 169 -0.110303 7 C px
33 0.109483 2 C s 68 -0.109277 3 C s
Vector 33 Occ=2.000000D+00 E=-4.743226D-01
MO Center= -1.2D-01, -3.2D-01, 1.9D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 0.155941 16 C s 114 0.150642 5 C s
438 -0.144254 17 C s 415 0.136256 16 C s
87 -0.132352 4 C s 330 -0.126746 13 C s
195 0.111034 8 C s 467 -0.109288 18 O py
338 -0.106366 13 C s 251 0.101494 10 C py
Vector 34 Occ=2.000000D+00 E=-4.558656D-01
MO Center= -3.4D-01, -7.5D-01, 1.7D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 0.200197 10 C px 384 -0.148606 15 C s
145 0.142844 6 C s 257 0.132121 10 C s
467 -0.130998 18 O py 250 0.127712 10 C px
415 0.128132 16 C s 176 -0.122710 7 C s
151 0.121975 6 C py 305 0.122054 12 O py
Vector 35 Occ=2.000000D+00 E=-4.344545D-01
MO Center= 1.6D-01, 2.1D-01, 1.4D-05, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.161837 8 C s 330 0.146602 13 C s
286 0.130795 11 C py 249 -0.129891 10 C s
176 -0.126266 7 C s 257 0.119634 10 C s
197 0.106314 8 C py 170 -0.101649 7 C py
222 -0.099334 9 O s 277 0.097666 11 C px
Vector 36 Occ=2.000000D+00 E=-4.095100D-01
MO Center= -8.3D-01, 1.1D+00, 1.4D-05, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.154390 4 C s 7 0.152309 1 O px
34 -0.151670 2 C px 141 0.151661 6 C s
169 0.122885 7 C px 11 0.108419 1 O px
69 -0.107547 3 C px 30 -0.105353 2 C px
3 0.103835 1 O px 303 -0.103724 12 O s
Vector 37 Occ=2.000000D+00 E=-3.989022D-01
MO Center= 4.3D-01, 2.1D+00, 1.3D-07, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.211430 4 C s 88 -0.173365 4 C px
61 0.139810 3 C px 10 0.130333 1 O s
143 0.129666 6 C py 84 -0.123660 4 C px
116 -0.124059 5 C py 149 -0.115473 6 C s
8 -0.107702 1 O py 43 -0.107445 2 C py
Vector 38 Occ=2.000000D+00 E=-3.789682D-01
MO Center= 1.5D-01, 1.0D+00, 3.4D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.149933 13 C s 62 -0.130370 3 C py
195 0.127357 8 C s 35 0.116082 2 C py
498 -0.110509 20 H s 115 -0.102966 5 C px
168 -0.099314 7 C s 89 -0.096707 4 C py
518 -0.095343 22 H s 7 0.093505 1 O px
Vector 39 Occ=2.000000D+00 E=-3.632116D-01
MO Center= -2.8D-01, 1.3D-01, 1.4D-04, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.151022 10 C px 466 0.135647 18 O px
277 -0.126558 11 C px 197 0.107910 8 C py
276 0.103524 11 C s 246 0.102887 10 C px
470 0.102455 18 O px 95 0.100115 4 C s
169 -0.100394 7 C px 439 -0.099321 17 C px
Vector 40 Occ=2.000000D+00 E=-3.578965D-01
MO Center= 1.7D-01, -1.1D+00, 1.7D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
413 0.153724 16 C py 538 -0.135388 24 H s
438 0.134330 17 C s 280 -0.127259 11 C s
332 -0.113081 13 C py 305 -0.112074 12 O py
409 0.108249 16 C py 278 0.105546 11 C py
439 0.105488 17 C px 467 -0.101891 18 O py
Vector 41 Occ=2.000000D+00 E=-3.486212D-01
MO Center= 5.5D-01, 8.0D-01, -1.6D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.247576 12 O pz 310 0.213659 12 O pz
302 0.168102 12 O pz 144 0.165033 6 C pz
179 -0.123887 7 C pz 171 0.111204 7 C pz
140 0.108156 6 C pz 279 0.106109 11 C pz
36 0.100170 2 C pz 9 0.093867 1 O pz
Vector 42 Occ=2.000000D+00 E=-3.376780D-01
MO Center= 7.5D-02, -1.3D+00, 1.5D-04, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 0.165550 15 C px 412 -0.152976 16 C px
469 -0.148076 18 O s 197 -0.125612 8 C py
95 -0.122990 4 C s 381 0.117730 15 C px
465 -0.114414 18 O s 467 -0.113489 18 O py
170 0.110301 7 C py 408 -0.109751 16 C px
Vector 43 Occ=2.000000D+00 E=-3.157872D-01
MO Center= -2.1D-01, 1.3D+00, -3.7D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.224549 4 C s 10 0.180815 1 O s
8 -0.161306 1 O py 115 0.134761 5 C px
43 -0.133877 2 C py 6 0.119129 1 O s
12 -0.116225 1 O py 4 -0.113156 1 O py
7 -0.111640 1 O px 143 -0.111678 6 C py
Vector 44 Occ=2.000000D+00 E=-3.122525D-01
MO Center= -9.7D-01, 2.0D+00, 6.1D-06, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.274875 1 O pz 13 0.237957 1 O pz
5 0.187539 1 O pz 36 0.187643 2 C pz
306 -0.175181 12 O pz 310 -0.151584 12 O pz
32 0.122484 2 C pz 302 -0.118707 12 O pz
40 0.106999 2 C pz 63 0.094183 3 C pz
Vector 45 Occ=2.000000D+00 E=-2.984175D-01
MO Center= 3.9D-01, -2.4D-01, 1.5D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
413 0.136370 16 C py 89 0.129964 4 C py
116 -0.125543 5 C py 538 -0.121525 24 H s
95 -0.116347 4 C s 409 0.097794 16 C py
385 -0.097277 15 C px 440 -0.094849 17 C py
498 -0.091822 20 H s 85 0.091052 4 C py
Vector 46 Occ=2.000000D+00 E=-2.932515D-01
MO Center= -1.4D+00, 6.8D-01, 2.6D-05, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -0.291451 9 O s 223 0.272700 9 O px
196 -0.200115 8 C px 219 0.194767 9 O px
222 -0.184480 9 O s 227 0.177152 9 O px
304 -0.149669 12 O px 200 -0.139904 8 C px
192 -0.137470 8 C px 308 -0.124449 12 O px
Vector 47 Occ=2.000000D+00 E=-2.858338D-01
MO Center= 3.0D-01, 3.4D-01, 2.9D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.132862 4 C s 115 -0.129004 5 C px
251 0.128242 10 C py 386 0.120382 15 C py
498 0.110331 20 H s 528 -0.103087 23 H s
62 0.102333 3 C py 88 0.102368 4 C px
205 -0.102500 8 C py 518 -0.102836 22 H s
Vector 48 Occ=2.000000D+00 E=-2.809964D-01
MO Center= -1.0D+00, -1.3D+00, 2.1D-04, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
468 0.209736 18 O pz 472 0.184105 18 O pz
441 0.169051 17 C pz 464 0.143575 18 O pz
198 0.139015 8 C pz 225 0.139371 9 O pz
252 0.123201 10 C pz 229 0.120497 9 O pz
306 -0.112940 12 O pz 437 0.109645 17 C pz
Vector 49 Occ=2.000000D+00 E=-2.717771D-01
MO Center= -8.1D-01, 1.3D+00, -5.9D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.183836 1 O py 10 -0.182509 1 O s
7 0.153003 1 O px 12 0.135698 1 O py
11 0.130684 1 O px 61 0.131074 3 C px
4 0.128558 1 O py 88 -0.123403 4 C px
35 -0.116729 2 C py 176 0.117262 7 C s
Vector 50 Occ=2.000000D+00 E=-2.582165D-01
MO Center= -3.8D-01, -6.4D-01, 1.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.171703 18 O px 469 -0.167864 18 O s
95 -0.153223 4 C s 467 -0.148316 18 O py
470 0.143086 18 O px 462 0.118895 18 O px
471 -0.108763 18 O py 361 0.106455 14 O s
465 -0.105713 18 O s 463 -0.103940 18 O py
Vector 51 Occ=2.000000D+00 E=-2.522242D-01
MO Center= -1.4D+00, -3.9D-01, 1.1D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 0.226074 9 O pz 198 0.198104 8 C pz
229 0.187163 9 O pz 468 -0.155354 18 O pz
221 0.153638 9 O pz 9 -0.141149 1 O pz
194 0.132487 8 C pz 472 -0.132726 18 O pz
202 0.123901 8 C pz 13 -0.121820 1 O pz
Vector 52 Occ=2.000000D+00 E=-2.415531D-01
MO Center= 1.4D+00, -1.0D+00, -7.3D-05, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 0.221201 12 O px 308 0.188885 12 O px
358 0.182817 14 O px 307 0.159830 12 O s
300 0.153566 12 O px 361 0.147548 14 O s
362 0.135263 14 O px 354 0.128296 14 O px
281 -0.127608 11 C px 142 -0.119118 6 C px
Vector 53 Occ=2.000000D+00 E=-2.390206D-01
MO Center= -3.1D-02, 1.3D+00, 3.5D-05, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 -0.173958 4 C pz 9 0.172814 1 O pz
468 -0.160292 18 O pz 13 0.156473 1 O pz
117 -0.153811 5 C pz 472 -0.141445 18 O pz
94 -0.129918 4 C pz 5 0.118305 1 O pz
63 -0.116816 3 C pz 86 -0.113442 4 C pz
Vector 54 Occ=2.000000D+00 E=-2.278824D-01
MO Center= -6.5D-03, -2.4D+00, 2.2D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 -0.159896 17 C py 95 0.147257 4 C s
469 0.139849 18 O s 386 -0.138547 15 C py
467 0.129759 18 O py 528 0.128323 23 H s
413 0.126838 16 C py 444 -0.121511 17 C py
205 -0.117279 8 C py 176 0.114200 7 C s
Vector 55 Occ=2.000000D+00 E=-2.158376D-01
MO Center= 1.7D+00, -1.6D+00, -1.7D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 0.226673 14 O px 361 0.214858 14 O s
331 -0.171157 13 C px 304 -0.168249 12 O px
354 0.161354 14 O px 362 0.153717 14 O px
308 -0.141044 12 O px 357 0.131666 14 O s
277 0.125631 11 C px 307 -0.121380 12 O s
Vector 56 Occ=2.000000D+00 E=-2.123803D-01
MO Center= 9.8D-01, -9.6D-01, 2.9D-05, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 0.193456 13 C pz 360 0.169191 14 O pz
468 -0.158743 18 O pz 364 0.146002 14 O pz
472 -0.142854 18 O pz 329 0.127542 13 C pz
306 -0.126537 12 O pz 387 0.124749 15 C pz
337 0.118128 13 C pz 356 0.116029 14 O pz
Vector 57 Occ=2.000000D+00 E=-1.498113D-01
MO Center= 6.1D-01, -5.1D-01, -1.6D-05, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.196365 14 O pz 364 0.173493 14 O pz
252 -0.158827 10 C pz 468 0.154878 18 O pz
171 0.144647 7 C pz 472 0.144043 18 O pz
356 0.134845 14 O pz 144 0.121865 6 C pz
256 -0.120239 10 C pz 175 0.114879 7 C pz
Vector 58 Occ=2.000000D+00 E=-1.478482D-01
MO Center= -3.0D-01, -1.1D-01, 5.7D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.188337 7 C pz 225 -0.164528 9 O pz
175 0.152419 7 C pz 229 -0.149409 9 O pz
468 -0.138853 18 O pz 414 0.137988 16 C pz
472 -0.131434 18 O pz 90 -0.122654 4 C pz
167 0.123047 7 C pz 221 -0.112856 9 O pz
Vector 59 Occ=2.000000D+00 E=-1.359752D-01
MO Center= -1.0D-01, 1.3D+00, -1.5D-05, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.187248 5 C pz 9 0.172843 1 O pz
121 0.169556 5 C pz 13 0.167717 1 O pz
63 -0.160030 3 C pz 36 -0.156648 2 C pz
67 -0.149093 3 C pz 40 -0.136729 2 C pz
113 0.123990 5 C pz 414 0.124069 16 C pz
Vector 60 Occ=2.000000D+00 E=-1.166448D-01
MO Center= -1.8D+00, -3.8D-03, 7.5D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.383884 9 O py 228 0.369435 9 O py
220 0.268300 9 O py 201 -0.208734 8 C py
257 0.202675 10 C s 205 0.187926 8 C py
176 -0.185985 7 C s 446 0.177192 17 C s
151 0.162704 6 C py 286 0.131265 11 C py
Vector 61 Occ=2.000000D+00 E=-1.083099D-01
MO Center= 1.2D-01, -6.8D-01, 5.2D-05, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 0.189386 10 C pz 306 -0.161512 12 O pz
414 -0.159451 16 C pz 256 0.158209 10 C pz
310 -0.156688 12 O pz 225 -0.146238 9 O pz
418 -0.144345 16 C pz 387 -0.142322 15 C pz
229 -0.136467 9 O pz 260 0.132178 10 C pz
Vector 62 Occ=2.000000D+00 E=-7.029130D-02
MO Center= 2.7D+00, -2.0D+00, -3.2D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.388464 14 O py 363 0.375827 14 O py
392 0.275312 15 C s 355 0.271679 14 O py
284 -0.250464 11 C s 340 0.234131 13 C py
95 0.197247 4 C s 336 -0.191458 13 C py
124 -0.167776 5 C py 149 -0.155416 6 C s
Vector 63 Occ=2.000000D+00 E=-2.674177D-02
MO Center= 1.1D+00, -2.1D+00, -1.2D-05, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.268267 11 C pz 360 -0.245844 14 O pz
364 -0.237589 14 O pz 445 -0.210235 17 C pz
395 0.201978 15 C pz 441 -0.194376 17 C pz
283 0.184215 11 C pz 341 -0.184770 13 C pz
260 -0.182708 10 C pz 391 0.177212 15 C pz
Vector 64 Occ=0.000000D+00 E= 5.992464D-02
MO Center= -1.7D-01, 1.3D+00, 4.0D-05, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.372955 4 C pz 125 -0.269828 5 C pz
94 0.252122 4 C pz 202 0.235210 8 C pz
40 -0.228946 2 C pz 44 -0.216946 2 C pz
206 0.205502 8 C pz 121 -0.190399 5 C pz
90 0.183669 4 C pz 229 -0.183989 9 O pz
Vector 65 Occ=0.000000D+00 E= 6.182706D-02
MO Center= -1.4D+00, 5.5D+00, 2.9D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
500 3.521427 20 H s 95 -2.664380 4 C s
70 -2.093925 3 C py 68 -1.764011 3 C s
392 -1.718278 15 C s 178 -1.667261 7 C py
510 1.651864 21 H s 69 1.559142 3 C px
151 -1.408167 6 C py 286 -1.181176 11 C py
Vector 66 Occ=0.000000D+00 E= 8.031069D-02
MO Center= 7.3D-01, 5.2D+00, 6.2D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 5.389502 21 H s 97 -3.974311 4 C py
257 -3.099065 10 C s 151 -2.630001 6 C py
205 -2.555049 8 C py 96 -2.489642 4 C px
176 2.454299 7 C s 446 -2.019297 17 C s
68 -1.770390 3 C s 70 1.619466 3 C py
Vector 67 Occ=0.000000D+00 E= 8.571069D-02
MO Center= -2.0D+00, -5.3D+00, 1.6D-03, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
540 4.002422 24 H s 421 3.162778 16 C py
419 -1.816646 16 C s 286 1.752564 11 C py
259 1.703709 10 C py 68 -1.558477 3 C s
446 -1.373790 17 C s 393 -1.360569 15 C px
550 1.252719 25 H s 122 1.161407 5 C s
Vector 68 Occ=0.000000D+00 E= 8.789444D-02
MO Center= 1.7D-01, 1.5D+00, -4.0D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.774650 3 C pz 152 0.495505 6 C pz
179 -0.463887 7 C pz 98 -0.453171 4 C pz
148 0.309668 6 C pz 67 0.274950 3 C pz
395 0.250479 15 C pz 44 -0.234584 2 C pz
40 -0.231246 2 C pz 144 0.224205 6 C pz
Vector 69 Occ=0.000000D+00 E= 1.051307D-01
MO Center= 9.3D-01, 4.3D+00, 3.7D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
500 6.398434 20 H s 520 -4.918412 22 H s
123 4.796240 5 C px 70 -4.553153 3 C py
177 3.208164 7 C px 69 2.807698 3 C px
151 2.569284 6 C py 42 -2.493510 2 C px
490 -2.320338 19 H s 393 2.297068 15 C px
Vector 70 Occ=0.000000D+00 E= 1.117056D-01
MO Center= 2.9D-01, -5.3D+00, 7.0D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
530 5.329830 23 H s 176 -4.384763 7 C s
394 3.377356 15 C py 419 -3.376096 16 C s
393 -3.169478 15 C px 257 3.110211 10 C s
259 2.844426 10 C py 286 2.766150 11 C py
540 2.405538 24 H s 205 2.347805 8 C py
Vector 71 Occ=0.000000D+00 E= 1.142656D-01
MO Center= 3.3D-01, 6.7D-01, -9.9D-05, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.768246 5 C pz 152 -0.490189 6 C pz
98 -0.474823 4 C pz 260 0.474583 10 C pz
40 0.293643 2 C pz 287 -0.294837 11 C pz
395 0.264751 15 C pz 121 0.232977 5 C pz
148 -0.218133 6 C pz 283 -0.218479 11 C pz
Vector 72 Occ=0.000000D+00 E= 1.277216D-01
MO Center= 1.0D+00, 3.4D+00, -3.4D-04, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 10.641922 4 C s 149 -7.262685 6 C s
510 7.095232 21 H s 500 -6.603211 20 H s
392 6.444765 15 C s 520 -5.811278 22 H s
97 -5.760742 4 C py 123 4.973366 5 C px
43 -4.559066 2 C py 69 -3.738936 3 C px
Vector 73 Occ=0.000000D+00 E= 1.352914D-01
MO Center= 4.5D-01, 9.4D-01, 8.7D-04, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 4.210975 4 C s 97 -3.951629 4 C py
510 3.959004 21 H s 520 -3.693771 22 H s
530 3.445910 23 H s 151 -3.423788 6 C py
540 -3.318696 24 H s 42 -2.846036 2 C px
394 2.687633 15 C py 123 2.598654 5 C px
Vector 74 Occ=0.000000D+00 E= 1.394779D-01
MO Center= 8.1D-02, 2.4D+00, -4.9D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.993446 8 C pz 260 -1.662769 10 C pz
179 -1.594169 7 C pz 287 1.220442 11 C pz
71 0.901462 3 C pz 125 0.567395 5 C pz
422 0.447465 16 C pz 341 -0.422709 13 C pz
233 -0.369826 9 O pz 44 0.362682 2 C pz
Vector 75 Occ=0.000000D+00 E= 1.406717D-01
MO Center= 1.3D-01, -3.3D+00, 5.3D-03, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
540 7.839961 24 H s 530 -7.073917 23 H s
394 -6.356916 15 C py 421 6.059989 16 C py
176 5.991636 7 C s 95 -5.959028 4 C s
149 5.960916 6 C s 257 -5.976251 10 C s
286 -5.830749 11 C py 41 5.310481 2 C s
Vector 76 Occ=0.000000D+00 E= 1.503323D-01
MO Center= 2.6D-01, -8.3D-01, -4.1D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 1.372514 16 C pz 98 -0.938384 4 C pz
395 -0.724923 15 C pz 449 -0.612174 17 C pz
287 -0.407217 11 C pz 152 0.387506 6 C pz
44 -0.381766 2 C pz 341 0.375922 13 C pz
71 0.364571 3 C pz 445 -0.333468 17 C pz
Vector 77 Occ=0.000000D+00 E= 1.640972D-01
MO Center= -8.8D-01, 1.8D-01, -1.3D-03, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 10.901142 4 C s 151 -8.320174 6 C py
257 -8.094381 10 C s 176 7.921121 7 C s
286 -7.450938 11 C py 284 -6.300284 11 C s
420 -6.264863 16 C px 446 -6.216682 17 C s
448 6.144228 17 C py 540 -4.629121 24 H s
Vector 78 Occ=0.000000D+00 E= 1.678198D-01
MO Center= -1.6D+00, 4.0D+00, -1.7D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 17.621190 4 C s 69 -12.742333 3 C px
286 8.951866 11 C py 149 -8.790572 6 C s
151 7.902672 6 C py 500 -7.740456 20 H s
392 7.155749 15 C s 41 -6.454092 2 C s
43 -6.390398 2 C py 203 -4.164584 8 C s
Vector 79 Occ=0.000000D+00 E= 1.696687D-01
MO Center= -4.7D-01, -9.5D-01, 4.1D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.628215 7 C pz 152 -2.288395 6 C pz
206 -2.192892 8 C pz 260 2.174239 10 C pz
44 -1.822777 2 C pz 71 1.727808 3 C pz
449 -1.488434 17 C pz 125 1.479012 5 C pz
98 -1.153007 4 C pz 395 -0.701004 15 C pz
Vector 80 Occ=0.000000D+00 E= 1.753458D-01
MO Center= 7.3D-02, 1.3D+00, 1.8D-03, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.443731 3 C s 95 -8.079614 4 C s
257 7.512354 10 C s 96 6.664436 4 C px
122 -6.411830 5 C s 446 6.402671 17 C s
420 6.299272 16 C px 510 -6.295129 21 H s
205 6.133878 8 C py 151 6.030194 6 C py
Vector 81 Occ=0.000000D+00 E= 1.771994D-01
MO Center= -6.5D-02, 2.4D+00, -1.9D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.801519 7 C pz 44 -2.463397 2 C pz
152 -1.609070 6 C pz 206 -1.100786 8 C pz
98 1.024286 4 C pz 125 0.712986 5 C pz
422 0.464884 16 C pz 17 0.239346 1 O pz
287 0.235364 11 C pz 94 -0.227235 4 C pz
Vector 82 Occ=0.000000D+00 E= 1.824525D-01
MO Center= 5.4D-01, 1.1D+00, 1.0D-04, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 5.786618 8 C py 500 4.465918 20 H s
176 -4.370700 7 C s 70 -4.174459 3 C py
446 4.056720 17 C s 257 3.599582 10 C s
258 -3.603180 10 C px 421 -3.473440 16 C py
339 -3.451804 13 C px 41 -3.051755 2 C s
Vector 83 Occ=0.000000D+00 E= 1.855452D-01
MO Center= 1.1D+00, 8.5D-01, -2.1D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.867293 5 C pz 98 -1.077763 4 C pz
179 0.988522 7 C pz 152 -0.874137 6 C pz
395 -0.733401 15 C pz 449 0.722518 17 C pz
287 0.649477 11 C pz 341 0.648609 13 C pz
260 -0.529493 10 C pz 422 -0.473688 16 C pz
Vector 84 Occ=0.000000D+00 E= 1.873751D-01
MO Center= 2.0D-01, 2.9D+00, 6.3D-04, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 7.786185 13 C s 419 -7.799864 16 C s
97 6.869696 4 C py 510 -6.866701 21 H s
257 6.558411 10 C s 176 -5.805153 7 C s
205 5.695051 8 C py 150 5.300895 6 C px
42 5.193139 2 C px 258 -5.003559 10 C px
Vector 85 Occ=0.000000D+00 E= 1.938516D-01
MO Center= -1.4D+00, -2.9D+00, 1.2D-03, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 7.337945 11 C py 68 -5.929479 3 C s
122 5.049994 5 C s 540 4.968032 24 H s
392 -4.570464 15 C s 421 4.529061 16 C py
151 4.392455 6 C py 69 -4.123724 3 C px
285 3.997035 11 C px 41 -3.824660 2 C s
Vector 86 Occ=0.000000D+00 E= 1.967927D-01
MO Center= -2.9D-01, -9.7D-01, -3.8D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.318931 2 C pz 179 -2.655735 7 C pz
71 -2.499463 3 C pz 260 2.507184 10 C pz
152 2.005053 6 C pz 449 -1.982927 17 C pz
98 1.164224 4 C pz 287 -1.117640 11 C pz
125 -0.956652 5 C pz 337 -0.322041 13 C pz
Vector 87 Occ=0.000000D+00 E= 2.041258D-01
MO Center= 5.3D-01, -1.5D+00, 7.6D-04, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 3.949248 10 C pz 449 -3.184609 17 C pz
287 -2.950921 11 C pz 341 2.365262 13 C pz
98 -1.722373 4 C pz 206 -1.615092 8 C pz
71 1.601160 3 C pz 422 1.515210 16 C pz
44 -0.781295 2 C pz 125 0.664596 5 C pz
Vector 88 Occ=0.000000D+00 E= 2.050332D-01
MO Center= 1.1D+00, 7.6D-01, -9.2D-04, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 14.561286 4 C s 69 -9.222403 3 C px
420 -9.003580 16 C px 500 -8.290587 20 H s
43 -8.017637 2 C py 448 7.717723 17 C py
70 7.627461 3 C py 257 -7.325761 10 C s
205 -7.245250 8 C py 68 -7.123021 3 C s
Vector 89 Occ=0.000000D+00 E= 2.092177D-01
MO Center= 1.0D+00, 3.7D-01, 6.4D-04, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 9.650010 4 C s 123 7.878728 5 C px
177 7.852623 7 C px 520 -7.163618 22 H s
70 -6.810742 3 C py 500 5.994555 20 H s
421 -5.577574 16 C py 124 -5.273903 5 C py
540 -4.938582 24 H s 205 4.735634 8 C py
Vector 90 Occ=0.000000D+00 E= 2.150617D-01
MO Center= 1.2D+00, 8.2D-01, -1.2D-04, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 11.256080 6 C py 123 6.606418 5 C px
446 6.603301 17 C s 95 -5.996643 4 C s
42 -5.581991 2 C px 70 -5.549490 3 C py
420 5.440163 16 C px 393 5.083978 15 C px
257 5.043723 10 C s 286 4.981639 11 C py
Vector 91 Occ=0.000000D+00 E= 2.177410D-01
MO Center= -7.9D-02, -9.7D-01, 4.5D-04, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 18.390759 4 C s 419 10.212228 16 C s
176 10.137064 7 C s 258 9.634439 10 C px
178 -8.308802 7 C py 257 -7.967885 10 C s
338 -7.836966 13 C s 259 -6.923144 10 C py
149 -6.742620 6 C s 124 -6.464777 5 C py
Vector 92 Occ=0.000000D+00 E= 2.217493D-01
MO Center= 4.2D-01, -1.9D+00, -2.0D-04, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 26.208170 4 C s 149 -14.902694 6 C s
392 12.007848 15 C s 124 -8.664644 5 C py
284 -8.573140 11 C s 43 -7.851685 2 C py
203 -7.488405 8 C s 41 -6.371130 2 C s
69 -5.830241 3 C px 97 -5.639460 4 C py
Vector 93 Occ=0.000000D+00 E= 2.233018D-01
MO Center= -2.0D-02, 4.2D-02, 4.4D-04, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.488355 2 C pz 71 -3.405839 3 C pz
179 -3.393330 7 C pz 449 -3.114978 17 C pz
422 2.307878 16 C pz 260 2.100834 10 C pz
98 1.311731 4 C pz 341 -0.954019 13 C pz
287 -0.529559 11 C pz 125 0.360366 5 C pz
Vector 94 Occ=0.000000D+00 E= 2.290716D-01
MO Center= 6.8D-01, 1.5D+00, -1.7D-04, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 25.022310 4 C s 392 17.056073 15 C s
149 -14.113552 6 C s 97 -12.941946 4 C py
43 -12.634629 2 C py 123 10.388534 5 C px
177 10.033537 7 C px 203 -9.076747 8 C s
68 8.213618 3 C s 510 8.178463 21 H s
Vector 95 Occ=0.000000D+00 E= 2.362736D-01
MO Center= 9.0D-01, 1.4D+00, 5.5D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -4.868207 5 C pz 98 4.654112 4 C pz
152 3.984313 6 C pz 260 3.953908 10 C pz
71 -3.833793 3 C pz 287 -3.107538 11 C pz
44 2.947413 2 C pz 449 -2.347555 17 C pz
179 -2.056129 7 C pz 341 1.789569 13 C pz
Vector 96 Occ=0.000000D+00 E= 2.414629D-01
MO Center= 1.4D-01, -9.6D-01, -4.6D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 3.723999 16 C pz 260 3.628549 10 C pz
395 -3.235080 15 C pz 449 -3.097899 17 C pz
206 -2.697856 8 C pz 287 -1.757558 11 C pz
341 1.512570 13 C pz 179 1.394249 7 C pz
98 -0.899095 4 C pz 152 0.878226 6 C pz
Vector 97 Occ=0.000000D+00 E= 2.446855D-01
MO Center= 5.5D-01, 1.3D+00, 1.3D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.730188 3 C s 122 -15.432803 5 C s
95 -15.090004 4 C s 257 13.434961 10 C s
96 12.415724 4 C px 176 -10.818879 7 C s
205 10.612976 8 C py 178 8.959710 7 C py
69 8.398040 3 C px 177 8.404328 7 C px
Vector 98 Occ=0.000000D+00 E= 2.466012D-01
MO Center= 2.6D-01, 1.6D+00, 5.1D-04, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 22.329074 3 C s 122 -18.392858 5 C s
205 12.471603 8 C py 257 11.503421 10 C s
340 9.965318 13 C py 392 9.954233 15 C s
97 -9.352089 4 C py 149 -9.108342 6 C s
176 -9.097229 7 C s 258 -8.384432 10 C px
Vector 99 Occ=0.000000D+00 E= 2.536326D-01
MO Center= 1.2D+00, -8.0D-01, -5.5D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 5.968482 7 C pz 341 -5.905243 13 C pz
395 4.734647 15 C pz 287 4.382569 11 C pz
44 -4.065684 2 C pz 152 -3.762613 6 C pz
422 -3.221764 16 C pz 71 2.793030 3 C pz
98 -2.431716 4 C pz 449 2.382738 17 C pz
Vector 100 Occ=0.000000D+00 E= 2.577565D-01
MO Center= 1.3D+00, -4.4D+00, 1.6D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 16.013061 15 C py 421 -14.551209 16 C py
286 13.582669 11 C py 530 11.997235 23 H s
540 -10.744917 24 H s 41 -8.130145 2 C s
446 7.865786 17 C s 151 7.715016 6 C py
392 -7.420011 15 C s 176 -7.364979 7 C s
Vector 101 Occ=0.000000D+00 E= 2.612757D-01
MO Center= 6.5D-01, 5.0D-01, -2.6D-04, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 40.657080 4 C s 149 -21.596772 6 C s
41 -20.700638 2 C s 392 19.414415 15 C s
69 -16.921721 3 C px 176 -16.385273 7 C s
338 15.838523 13 C s 419 -15.101798 16 C s
43 -14.228506 2 C py 420 -11.273965 16 C px
Vector 102 Occ=0.000000D+00 E= 2.665305D-01
MO Center= 2.7D-01, 3.9D-01, -5.9D-04, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 18.266019 4 C s 448 9.248219 17 C py
178 -8.877967 7 C py 68 -8.197691 3 C s
69 -7.702325 3 C px 259 -7.471317 10 C py
122 7.205589 5 C s 96 -6.808696 4 C px
285 6.791318 11 C px 257 -6.233741 10 C s
Vector 103 Occ=0.000000D+00 E= 2.741376D-01
MO Center= 5.0D-01, -4.1D-01, -3.3D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -15.047420 16 C s 286 -14.653471 11 C py
149 14.348983 6 C s 151 -12.472105 6 C py
338 11.346052 13 C s 95 -11.178874 4 C s
393 -9.863599 15 C px 394 -9.138215 15 C py
124 7.674104 5 C py 446 -7.233412 17 C s
Vector 104 Occ=0.000000D+00 E= 2.807929D-01
MO Center= 4.2D-01, -1.0D+00, -1.5D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 22.665764 3 C s 122 -19.272421 5 C s
284 -17.182057 11 C s 392 16.381259 15 C s
340 15.461077 13 C py 96 13.178820 4 C px
97 -11.660564 4 C py 124 -11.449130 5 C py
95 11.366097 4 C s 149 -11.361061 6 C s
Vector 105 Occ=0.000000D+00 E= 2.822142D-01
MO Center= -6.1D-02, 3.0D-03, -2.3D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 39.329303 4 C s 338 28.390926 13 C s
419 -25.978078 16 C s 69 -23.195849 3 C px
43 -22.482001 2 C py 393 -21.202798 15 C px
41 -20.593271 2 C s 420 -18.730775 16 C px
392 16.138341 15 C s 176 -13.959082 7 C s
Vector 106 Occ=0.000000D+00 E= 2.841578D-01
MO Center= -2.1D-01, -6.3D-01, 4.5D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 4.365808 17 C pz 179 3.374700 7 C pz
422 -2.889154 16 C pz 206 -2.615129 8 C pz
287 -2.051352 11 C pz 260 -1.790008 10 C pz
341 1.305696 13 C pz 395 0.988670 15 C pz
71 -0.722521 3 C pz 125 -0.681049 5 C pz
Vector 107 Occ=0.000000D+00 E= 2.878268D-01
MO Center= 2.5D-01, -1.7D-04, -1.3D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 3.552486 16 C pz 152 3.419454 6 C pz
395 -3.293016 15 C pz 341 3.123633 13 C pz
125 -2.892321 5 C pz 287 -2.820889 11 C pz
449 -2.532051 17 C pz 206 2.057331 8 C pz
98 1.847551 4 C pz 179 -1.460953 7 C pz
Vector 108 Occ=0.000000D+00 E= 2.902321D-01
MO Center= -1.7D-02, -3.7D-01, -2.7D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 6.703359 10 C pz 206 -5.565372 8 C pz
179 3.825038 7 C pz 152 -3.266120 6 C pz
287 -2.954856 11 C pz 341 2.016646 13 C pz
395 -1.906198 15 C pz 71 -1.596414 3 C pz
449 -1.242670 17 C pz 44 1.103631 2 C pz
Vector 109 Occ=0.000000D+00 E= 2.950998D-01
MO Center= -3.7D-01, 7.3D-01, 1.6D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 12.436923 4 C s 257 -12.024461 10 C s
68 -10.939246 3 C s 176 10.050882 7 C s
420 -9.216058 16 C px 122 8.917833 5 C s
178 -8.924785 7 C py 286 -8.952065 11 C py
151 -8.294567 6 C py 448 8.242820 17 C py
Vector 110 Occ=0.000000D+00 E= 3.016506D-01
MO Center= 5.2D-01, 3.4D-01, 1.5D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 7.680574 7 C pz 152 -6.854400 6 C pz
287 -5.570080 11 C pz 341 5.336966 13 C pz
260 5.170251 10 C pz 125 5.059686 5 C pz
44 -4.820758 2 C pz 98 -3.886130 4 C pz
449 -3.890149 17 C pz 71 3.708913 3 C pz
Vector 111 Occ=0.000000D+00 E= 3.090575D-01
MO Center= -1.2D-01, 1.3D+00, -3.3D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.757118 3 C s 122 -14.804826 5 C s
69 13.842960 3 C px 95 -11.392372 4 C s
177 10.265224 7 C px 285 -9.857052 11 C px
151 -9.446645 6 C py 340 9.142415 13 C py
96 8.386327 4 C px 286 -8.369909 11 C py
Vector 112 Occ=0.000000D+00 E= 3.172047D-01
MO Center= 1.2D-01, 5.3D-01, -1.4D-05, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 21.875518 13 C s 122 20.860101 5 C s
340 -19.758434 13 C py 419 -19.626824 16 C s
393 -17.858799 15 C px 68 -16.552798 3 C s
284 15.937230 11 C s 69 -15.834690 3 C px
149 14.913401 6 C s 420 -14.335372 16 C px
Vector 113 Occ=0.000000D+00 E= 3.220927D-01
MO Center= 3.8D-01, -4.8D-01, 5.4D-05, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 33.537905 13 C s 419 -31.228470 16 C s
393 -22.705269 15 C px 284 21.433837 11 C s
122 20.621259 5 C s 96 -19.429633 4 C px
340 -18.379981 13 C py 394 -18.149621 15 C py
68 -17.004559 3 C s 97 16.552239 4 C py
Vector 114 Occ=0.000000D+00 E= 3.284895D-01
MO Center= -6.0D-01, 3.2D-01, -8.7D-06, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -30.339053 4 C s 41 28.189049 2 C s
176 27.746762 7 C s 205 -25.508932 8 C py
419 22.382637 16 C s 257 -22.214005 10 C s
338 -21.318712 13 C s 149 17.535458 6 C s
69 17.427085 3 C px 286 -16.685569 11 C py
Vector 115 Occ=0.000000D+00 E= 3.326797D-01
MO Center= 6.1D-02, 4.9D-01, 3.3D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 38.061995 4 C s 419 30.101741 16 C s
338 -25.977551 13 C s 149 -22.422026 6 C s
176 18.290769 7 C s 205 -17.013087 8 C py
124 -16.824906 5 C py 258 16.505566 10 C px
150 -15.939009 6 C px 284 -15.633142 11 C s
Vector 116 Occ=0.000000D+00 E= 3.404267D-01
MO Center= 2.8D-01, -1.3D+00, -3.8D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.507822 7 C pz 206 -1.334881 8 C pz
422 -1.169265 16 C pz 395 1.023899 15 C pz
287 0.755234 11 C pz 256 0.637278 10 C pz
283 -0.587586 11 C pz 445 -0.547160 17 C pz
449 0.545601 17 C pz 337 0.540583 13 C pz
Vector 117 Occ=0.000000D+00 E= 3.441712D-01
MO Center= -5.0D-01, -3.6D-01, -2.7D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 59.328212 4 C s 205 -33.074497 8 C py
420 -33.215890 16 C px 68 -32.459447 3 C s
446 -31.272702 17 C s 257 -29.175925 10 C s
122 27.483745 5 C s 69 -25.413841 3 C px
43 -22.579517 2 C py 392 21.348974 15 C s
Vector 118 Occ=0.000000D+00 E= 3.489771D-01
MO Center= -4.0D-01, 3.5D-01, -1.7D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -34.767838 10 C s 176 34.332324 7 C s
205 -32.300679 8 C py 41 30.239050 2 C s
151 -27.241024 6 C py 286 -25.711378 11 C py
446 -23.732068 17 C s 95 -22.463140 4 C s
149 21.301670 6 C s 177 -17.781099 7 C px
Vector 119 Occ=0.000000D+00 E= 3.516956D-01
MO Center= 1.6D-02, -3.0D-01, 8.3D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 12.755025 10 C pz 287 -12.540504 11 C pz
152 11.217772 6 C pz 179 -10.989471 7 C pz
449 -5.994459 17 C pz 341 5.503534 13 C pz
44 5.231634 2 C pz 125 -4.802556 5 C pz
422 3.342213 16 C pz 395 -2.953461 15 C pz
Vector 120 Occ=0.000000D+00 E= 3.554982D-01
MO Center= -7.5D-01, 1.2D+00, 2.2D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -11.268711 16 C s 338 10.761901 13 C s
420 -9.528116 16 C px 69 -7.246969 3 C px
258 -6.803381 10 C px 151 -6.531975 6 C py
447 5.928475 17 C px 95 5.643442 4 C s
393 -5.668267 15 C px 394 -5.539755 15 C py
Vector 121 Occ=0.000000D+00 E= 3.603355D-01
MO Center= 5.1D-01, 4.8D-01, 1.7D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 13.605865 6 C py 257 13.577737 10 C s
176 -12.913554 7 C s 177 12.374314 7 C px
258 -10.752367 10 C px 205 10.265242 8 C py
41 -10.195648 2 C s 123 9.016526 5 C px
149 -8.160325 6 C s 68 7.459770 3 C s
Vector 122 Occ=0.000000D+00 E= 3.633117D-01
MO Center= 7.1D-02, 1.1D-01, -8.0D-04, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 27.736971 4 C s 151 -25.160814 6 C py
446 -24.405808 17 C s 286 -21.671710 11 C py
257 -21.083429 10 C s 205 -19.895230 8 C py
392 18.366754 15 C s 420 -17.529809 16 C px
176 16.099712 7 C s 393 -14.957261 15 C px
Vector 123 Occ=0.000000D+00 E= 3.744677D-01
MO Center= 3.5D-01, -1.9D-01, -4.2D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 17.281154 4 C s 178 -11.756022 7 C py
420 -10.245999 16 C px 286 -9.202969 11 C py
96 -8.869148 4 C px 151 -8.576600 6 C py
70 -8.160840 3 C py 448 8.056489 17 C py
257 -7.917966 10 C s 259 -7.846611 10 C py
Vector 124 Occ=0.000000D+00 E= 3.800388D-01
MO Center= -2.2D+00, 2.2D+00, 5.9D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 -8.118480 7 C pz 44 7.512369 2 C pz
206 3.273934 8 C pz 71 -3.138575 3 C pz
17 -2.747454 1 O pz 152 2.656780 6 C pz
287 2.221430 11 C pz 260 -1.782101 10 C pz
98 1.485022 4 C pz 125 -1.348255 5 C pz
Vector 125 Occ=0.000000D+00 E= 3.837999D-01
MO Center= 6.2D-01, 1.2D+00, -7.4D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 26.824809 4 C s 69 -24.334118 3 C px
68 -23.968859 3 C s 96 -20.709054 4 C px
286 20.307449 11 C py 122 19.879753 5 C s
41 -18.828658 2 C s 340 -18.280871 13 C py
393 -14.845849 15 C px 285 13.866654 11 C px
Vector 126 Occ=0.000000D+00 E= 3.872545D-01
MO Center= 6.4D-01, -1.1D+00, -3.9D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 12.439783 4 C s 338 11.286134 13 C s
177 10.584320 7 C px 419 -10.256808 16 C s
392 9.493072 15 C s 393 -8.617134 15 C px
259 7.801597 10 C py 42 -7.044105 2 C px
258 -7.070551 10 C px 420 -6.385931 16 C px
Vector 127 Occ=0.000000D+00 E= 3.907660D-01
MO Center= -1.1D+00, 1.6D+00, -6.5D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 28.065245 4 C s 149 -23.514866 6 C s
392 17.806156 15 C s 68 15.353163 3 C s
97 -15.276089 4 C py 122 -13.942195 5 C s
41 -13.171137 2 C s 286 12.196237 11 C py
257 11.856388 10 C s 205 11.171711 8 C py
Vector 128 Occ=0.000000D+00 E= 3.956984D-01
MO Center= 9.7D-02, 1.1D+00, 3.4D-04, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 20.996614 4 C s 393 -16.626911 15 C px
338 14.953086 13 C s 69 -14.852757 3 C px
420 -14.813880 16 C px 43 -14.091269 2 C py
96 -13.722152 4 C px 419 -12.850889 16 C s
122 11.521834 5 C s 446 -11.485047 17 C s
Vector 129 Occ=0.000000D+00 E= 3.988731D-01
MO Center= -1.8D+00, -2.0D+00, 1.7D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 7.726947 10 C pz 449 -7.235461 17 C pz
422 2.953622 16 C pz 476 2.651945 18 O pz
206 -2.568692 8 C pz 44 2.193253 2 C pz
287 -1.996864 11 C pz 152 -1.533645 6 C pz
71 -1.101870 3 C pz 395 -0.969590 15 C pz
Vector 130 Occ=0.000000D+00 E= 4.016289D-01
MO Center= 5.6D-02, -2.2D-01, -2.6D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 40.765512 16 C s 338 -31.897594 13 C s
151 22.770683 6 C py 286 19.704690 11 C py
68 -18.909679 3 C s 393 17.974006 15 C px
420 17.875336 16 C px 394 17.415269 15 C py
150 -17.061681 6 C px 178 -14.137919 7 C py
Vector 131 Occ=0.000000D+00 E= 4.072368D-01
MO Center= -5.0D-01, -2.6D-01, -4.6D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 22.133503 4 C s 149 -12.670819 6 C s
151 -10.624936 6 C py 258 9.998138 10 C px
392 9.011717 15 C s 285 -8.097091 11 C px
203 -7.581158 8 C s 284 -7.321072 11 C s
447 -6.798242 17 C px 124 -6.755864 5 C py
Vector 132 Occ=0.000000D+00 E= 4.116391D-01
MO Center= -6.0D-01, -1.7D-01, 8.9D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 14.559311 4 C s 176 11.321145 7 C s
151 -10.995999 6 C py 258 9.758947 10 C px
259 -8.556386 10 C py 286 -8.588450 11 C py
448 8.067472 17 C py 257 -7.442988 10 C s
124 -6.490399 5 C py 447 -6.032116 17 C px
Vector 133 Occ=0.000000D+00 E= 4.137419D-01
MO Center= -3.4D-01, 2.5D-01, -2.1D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 19.154918 11 C py 95 16.563681 4 C s
149 -15.193934 6 C s 43 -14.836836 2 C py
69 -13.170878 3 C px 178 11.958204 7 C py
151 11.353014 6 C py 205 -10.621383 8 C py
41 -8.659783 2 C s 258 8.483861 10 C px
Vector 134 Occ=0.000000D+00 E= 4.191032D-01
MO Center= 1.4D+00, -4.6D-01, -6.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 2.861027 6 C pz 449 -2.525385 17 C pz
314 -2.462989 12 O pz 179 -2.277669 7 C pz
341 2.030724 13 C pz 422 1.732496 16 C pz
395 -1.634429 15 C pz 368 -1.108303 14 O pz
260 0.933596 10 C pz 476 0.804894 18 O pz
Vector 135 Occ=0.000000D+00 E= 4.210285D-01
MO Center= 6.7D-01, 6.4D-01, -2.7D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 14.692798 11 C py 420 10.926803 16 C px
176 -10.650000 7 C s 257 10.545250 10 C s
149 -10.152046 6 C s 446 10.055711 17 C s
151 9.495519 6 C py 123 9.273919 5 C px
205 7.306146 8 C py 70 -7.190440 3 C py
Vector 136 Occ=0.000000D+00 E= 4.256636D-01
MO Center= 5.8D-01, -1.7D-01, 2.1D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 50.323145 4 C s 69 -23.891684 3 C px
68 -23.692537 3 C s 96 -22.348257 4 C px
43 -20.982183 2 C py 448 20.440193 17 C py
122 20.110139 5 C s 203 -17.946894 8 C s
420 -17.791944 16 C px 285 16.045097 11 C px
Vector 137 Occ=0.000000D+00 E= 4.325873D-01
MO Center= -1.8D+00, 3.6D-02, 3.0D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 5.544134 8 C pz 233 -2.827339 9 O pz
260 -2.817432 10 C pz 179 -2.516430 7 C pz
314 -1.228923 12 O pz 287 1.187197 11 C pz
449 -1.048416 17 C pz 44 -0.983268 2 C pz
152 0.972017 6 C pz 476 0.741384 18 O pz
Vector 138 Occ=0.000000D+00 E= 4.368476D-01
MO Center= 7.3D-01, -4.0D-01, -9.5D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -10.324454 11 C py 68 10.184966 3 C s
151 -9.753573 6 C py 177 8.423427 7 C px
97 -7.876599 4 C py 122 -7.909948 5 C s
258 -7.881594 10 C px 392 7.846530 15 C s
69 7.113962 3 C px 284 -6.664371 11 C s
Vector 139 Occ=0.000000D+00 E= 4.398371D-01
MO Center= 3.1D-01, -1.1D+00, -3.8D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 45.480219 4 C s 419 -37.672445 16 C s
338 36.169053 13 C s 393 -27.237890 15 C px
420 -27.132628 16 C px 43 -25.038799 2 C py
392 24.932766 15 C s 177 24.060522 7 C px
151 -23.672242 6 C py 258 -19.339537 10 C px
Vector 140 Occ=0.000000D+00 E= 4.436241D-01
MO Center= 1.0D+00, -2.5D-01, -1.6D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 18.635329 6 C py 176 -18.090947 7 C s
286 18.130393 11 C py 284 16.106872 11 C s
257 15.011910 10 C s 338 12.131419 13 C s
178 9.632407 7 C py 259 9.144141 10 C py
41 -8.756971 2 C s 97 8.448257 4 C py
Vector 141 Occ=0.000000D+00 E= 4.471778D-01
MO Center= 1.9D-01, -1.2D+00, -1.3D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 23.318193 7 C s 257 -22.652964 10 C s
151 -16.478181 6 C py 286 -16.503889 11 C py
338 -15.717310 13 C s 178 -14.250553 7 C py
419 12.332087 16 C s 259 -12.006973 10 C py
41 11.774071 2 C s 43 11.628666 2 C py
Vector 142 Occ=0.000000D+00 E= 4.543146D-01
MO Center= -7.4D-01, 3.1D-01, -3.3D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 26.901129 4 C s 338 22.982288 13 C s
419 -22.637208 16 C s 420 -22.209283 16 C px
393 -20.878374 15 C px 394 -16.229522 15 C py
69 -15.214316 3 C px 340 -15.177371 13 C py
446 -15.147290 17 C s 43 -15.049954 2 C py
Vector 143 Occ=0.000000D+00 E= 4.580619D-01
MO Center= 3.7D-01, -6.9D-01, -7.2D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 12.777981 8 C py 95 -8.784865 4 C s
177 8.386047 7 C px 446 8.403702 17 C s
14 8.150612 1 O s 257 8.102845 10 C s
151 7.875941 6 C py 176 -7.840471 7 C s
339 -6.716303 13 C px 43 6.496590 2 C py
Vector 144 Occ=0.000000D+00 E= 4.643577D-01
MO Center= -9.7D-01, -9.1D-01, 1.6D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 14.401791 7 C py 259 13.832291 10 C py
392 13.251168 15 C s 95 12.008476 4 C s
473 11.767308 18 O s 43 -9.911122 2 C py
149 -9.847626 6 C s 176 -8.956356 7 C s
177 8.764403 7 C px 286 8.751977 11 C py
Vector 145 Occ=0.000000D+00 E= 4.767600D-01
MO Center= 8.3D-01, -6.7D-01, 3.9D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.539205 3 C s 96 9.839927 4 C px
122 -9.167531 5 C s 259 9.177596 10 C py
392 7.520288 15 C s 286 -7.300256 11 C py
340 7.140286 13 C py 285 -6.511311 11 C px
284 -6.450175 11 C s 124 -6.242876 5 C py
Vector 146 Occ=0.000000D+00 E= 4.791057D-01
MO Center= 2.7D+00, -1.3D+00, -7.1D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 8.419188 11 C pz 341 -8.113642 13 C pz
260 -5.052173 10 C pz 395 3.764046 15 C pz
368 3.015849 14 O pz 449 3.024924 17 C pz
422 -2.434321 16 C pz 314 -2.259215 12 O pz
125 0.677858 5 C pz 152 -0.645231 6 C pz
Vector 147 Occ=0.000000D+00 E= 4.828422D-01
MO Center= 1.0D-01, -2.5D-02, -5.5D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 5.139895 17 C px 393 4.940245 15 C px
178 4.305450 7 C py 285 4.011503 11 C px
394 -3.822605 15 C py 530 -3.674341 23 H s
97 3.574581 4 C py 258 -3.379804 10 C px
96 3.328153 4 C px 205 -3.106370 8 C py
Vector 148 Occ=0.000000D+00 E= 4.965940D-01
MO Center= 8.0D-01, -1.2D-01, -1.1D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 -9.773918 10 C py 122 9.208880 5 C s
150 -8.168373 6 C px 178 -7.851907 7 C py
123 7.497830 5 C px 68 -6.842437 3 C s
394 -6.699027 15 C py 96 -6.495096 4 C px
530 -5.443986 23 H s 284 5.259725 11 C s
Vector 149 Occ=0.000000D+00 E= 5.009549D-01
MO Center= 2.0D-01, -8.9D-01, 1.1D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 12.618564 10 C px 421 11.154586 16 C py
285 -10.438461 11 C px 95 9.800031 4 C s
177 9.412867 7 C px 204 -9.431488 8 C px
340 8.006488 13 C py 392 8.042600 15 C s
311 -7.547502 12 O s 339 7.205349 13 C px
Vector 150 Occ=0.000000D+00 E= 5.066825D-01
MO Center= 1.9D-01, 1.2D+00, -1.4D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 -12.404417 8 C py 176 11.889456 7 C s
95 10.699315 4 C s 257 -10.540975 10 C s
258 10.075609 10 C px 177 -9.917066 7 C px
419 8.291986 16 C s 122 7.676662 5 C s
42 7.504852 2 C px 68 -7.269754 3 C s
Vector 151 Occ=0.000000D+00 E= 5.144774D-01
MO Center= -2.6D-01, -4.8D-01, -2.2D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 21.415432 4 C s 149 -21.506614 6 C s
68 16.501336 3 C s 122 -16.501072 5 C s
392 16.043272 15 C s 340 15.080883 13 C py
284 -13.582840 11 C s 97 -13.166852 4 C py
394 13.105555 15 C py 419 12.593343 16 C s
Vector 152 Occ=0.000000D+00 E= 5.256809D-01
MO Center= -2.3D-01, -2.5D-01, -1.3D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 29.244002 8 C py 257 23.339516 10 C s
176 -22.971470 7 C s 446 20.163051 17 C s
151 19.593860 6 C py 286 16.609288 11 C py
41 -15.878589 2 C s 68 14.149487 3 C s
258 -13.761488 10 C px 420 12.731420 16 C px
Vector 153 Occ=0.000000D+00 E= 5.350588D-01
MO Center= 1.3D-01, -4.2D-01, -1.8D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 32.180688 8 C py 176 -21.586311 7 C s
419 -21.181888 16 C s 257 20.954491 10 C s
68 17.697990 3 C s 338 16.552364 13 C s
446 15.991999 17 C s 177 14.040713 7 C px
41 -13.566796 2 C s 258 -13.099955 10 C px
Vector 154 Occ=0.000000D+00 E= 5.465203D-01
MO Center= -5.9D-01, 4.0D-01, -8.7D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 21.848227 8 C py 446 15.703075 17 C s
257 13.678887 10 C s 176 -11.811739 7 C s
151 11.614521 6 C py 41 -11.412136 2 C s
393 9.655811 15 C px 178 -8.763651 7 C py
259 -8.081492 10 C py 420 7.359697 16 C px
Vector 155 Occ=0.000000D+00 E= 5.522261D-01
MO Center= -4.9D-01, -7.5D-01, -8.8D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 14.466071 8 C py 95 -13.065269 4 C s
446 9.847056 17 C s 176 -9.634410 7 C s
284 9.499582 11 C s 392 -9.252369 15 C s
257 8.819645 10 C s 447 -7.591601 17 C px
419 -6.978539 16 C s 420 6.705820 16 C px
Vector 156 Occ=0.000000D+00 E= 5.647501D-01
MO Center= -5.3D-01, -3.2D-01, -8.3D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 13.068991 4 C s 205 11.268544 8 C py
177 11.162966 7 C px 68 9.852298 3 C s
258 -9.573594 10 C px 122 -8.198336 5 C s
41 -6.774758 2 C s 149 -6.638902 6 C s
257 6.435903 10 C s 392 6.284400 15 C s
Vector 157 Occ=0.000000D+00 E= 5.760380D-01
MO Center= 1.7D-01, 9.7D-02, -2.7D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 -11.734940 15 C s 205 10.999288 8 C py
284 8.884277 11 C s 446 8.645213 17 C s
151 8.549696 6 C py 95 -7.758635 4 C s
97 7.773612 4 C py 70 -7.389968 3 C py
176 -7.371306 7 C s 41 -6.438664 2 C s
Vector 158 Occ=0.000000D+00 E= 5.846957D-01
MO Center= -4.2D-01, -8.5D-01, -4.5D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 18.344851 4 C s 43 -13.744950 2 C py
419 -12.290861 16 C s 338 12.050821 13 C s
393 -10.808328 15 C px 151 -10.499968 6 C py
340 -10.476686 13 C py 420 -10.458312 16 C px
69 -9.644378 3 C px 203 -9.238297 8 C s
Vector 159 Occ=0.000000D+00 E= 5.908351D-01
MO Center= 6.2D-01, 3.2D+00, -1.3D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 2.097091 6 C pz 44 1.788580 2 C pz
71 -1.327199 3 C pz 125 -1.257369 5 C pz
179 -1.218009 7 C pz 206 -0.772497 8 C pz
341 -0.772842 13 C pz 314 -0.619686 12 O pz
17 -0.434462 1 O pz 94 0.429298 4 C pz
Vector 160 Occ=0.000000D+00 E= 5.954960D-01
MO Center= 1.0D+00, 1.0D-01, 1.2D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 14.907335 11 C py 284 10.539464 11 C s
258 8.362982 10 C px 176 -8.268517 7 C s
340 -8.090723 13 C py 365 7.340381 14 O s
446 7.205136 17 C s 257 7.004587 10 C s
177 -6.513231 7 C px 69 -6.315808 3 C px
Vector 161 Occ=0.000000D+00 E= 6.136935D-01
MO Center= 3.8D-01, 2.6D+00, -5.7D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 8.552737 11 C py 258 8.137305 10 C px
178 7.890546 7 C py 284 6.528464 11 C s
257 6.432890 10 C s 177 -6.188520 7 C px
176 -5.871514 7 C s 42 5.585525 2 C px
313 5.581840 12 O py 285 -5.302007 11 C px
Vector 162 Occ=0.000000D+00 E= 6.164475D-01
MO Center= -1.1D-01, -8.5D-01, -9.5D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 16.628503 4 C s 205 -15.705748 8 C py
257 -14.071880 10 C s 151 -13.575782 6 C py
446 -12.759915 17 C s 68 -11.278187 3 C s
176 10.650122 7 C s 420 -10.000261 16 C px
230 9.019091 9 O s 448 8.808115 17 C py
Vector 163 Occ=0.000000D+00 E= 6.238061D-01
MO Center= 3.7D-02, 2.7D+00, 8.6D-04, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.030879 8 C pz 152 -0.882202 6 C pz
67 0.874745 3 C pz 287 0.837108 11 C pz
260 -0.747155 10 C pz 94 0.640859 4 C pz
125 0.635553 5 C pz 63 -0.571631 3 C pz
40 0.483579 2 C pz 98 -0.444186 4 C pz
Vector 164 Occ=0.000000D+00 E= 6.351212D-01
MO Center= 7.1D-02, 2.1D-01, -1.2D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.898192 10 C pz 449 -1.825275 17 C pz
287 -1.407071 11 C pz 44 -0.976382 2 C pz
422 0.837643 16 C pz 148 -0.789935 6 C pz
314 0.613638 12 O pz 283 -0.591696 11 C pz
179 0.580024 7 C pz 341 0.558601 13 C pz
Vector 165 Occ=0.000000D+00 E= 6.384257D-01
MO Center= 5.3D-01, 1.2D+00, 1.5D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 9.379016 6 C py 340 8.626540 13 C py
69 7.067634 3 C px 393 6.649049 15 C px
43 5.908028 2 C py 448 -5.727779 17 C py
42 -5.500187 2 C px 95 -5.213960 4 C s
420 4.988644 16 C px 177 4.769326 7 C px
Vector 166 Occ=0.000000D+00 E= 6.418043D-01
MO Center= 3.9D-01, -1.4D+00, 2.6D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.230137 8 C pz 422 1.131195 16 C pz
449 -1.125727 17 C pz 71 0.701543 3 C pz
68 -0.578705 3 C s 98 -0.559440 4 C pz
341 -0.508261 13 C pz 418 -0.504686 16 C pz
121 0.489297 5 C pz 44 -0.485483 2 C pz
Vector 167 Occ=0.000000D+00 E= 6.420367D-01
MO Center= 3.0D-01, 1.3D+00, -1.2D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.511399 3 C s 419 -14.082486 16 C s
122 -12.681053 5 C s 177 12.339142 7 C px
257 11.138952 10 C s 338 11.030467 13 C s
176 -9.970562 7 C s 258 -9.997528 10 C px
205 8.390961 8 C py 178 8.047608 7 C py
Vector 168 Occ=0.000000D+00 E= 6.486747D-01
MO Center= 8.0D-01, -2.0D+00, -2.4D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 9.098557 10 C px 177 -8.220012 7 C px
393 -8.112272 15 C px 68 -7.959396 3 C s
340 -7.694656 13 C py 205 -7.555095 8 C py
122 6.934208 5 C s 151 -6.411817 6 C py
446 -6.197814 17 C s 257 -5.787213 10 C s
Vector 169 Occ=0.000000D+00 E= 6.508410D-01
MO Center= 5.4D-01, 1.1D+00, 4.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.660047 3 C pz 179 1.609838 7 C pz
287 1.591796 11 C pz 44 -1.411202 2 C pz
98 -1.227819 4 C pz 260 -1.196545 10 C pz
152 -1.173535 6 C pz 422 -0.863451 16 C pz
449 0.858126 17 C pz 67 -0.811140 3 C pz
Vector 170 Occ=0.000000D+00 E= 6.519380D-01
MO Center= -1.1D+00, 2.8D+00, -2.4D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 30.656933 4 C s 69 -19.618812 3 C px
68 -16.634085 3 C s 122 14.544580 5 C s
149 -13.475738 6 C s 96 -12.733948 4 C px
258 11.835985 10 C px 43 -11.173066 2 C py
41 -10.868804 2 C s 489 -9.376744 19 H s
Vector 171 Occ=0.000000D+00 E= 6.701970D-01
MO Center= 1.5D-01, -1.6D+00, 1.2D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.906874 7 C pz 206 -1.707495 8 C pz
152 -1.221739 6 C pz 287 1.030143 11 C pz
418 -0.893355 16 C pz 341 -0.818796 13 C pz
71 0.764945 3 C pz 98 -0.713209 4 C pz
67 -0.684444 3 C pz 44 -0.624666 2 C pz
Vector 172 Occ=0.000000D+00 E= 6.768422D-01
MO Center= -1.1D+00, -8.4D-01, -6.4D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -25.012459 16 C s 338 23.353647 13 C s
95 18.322178 4 C s 420 -15.503018 16 C px
176 -15.267671 7 C s 43 -13.754076 2 C py
392 13.556262 15 C s 393 -12.519964 15 C px
258 -12.388821 10 C px 68 11.270810 3 C s
Vector 173 Occ=0.000000D+00 E= 6.837973D-01
MO Center= 6.2D-01, 1.3D+00, 2.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 10.859908 11 C s 338 10.780625 13 C s
122 9.175195 5 C s 96 -9.047538 4 C px
419 -9.014884 16 C s 68 -8.179373 3 C s
340 -8.070022 13 C py 151 7.817224 6 C py
392 -7.653974 15 C s 176 -7.064180 7 C s
Vector 174 Occ=0.000000D+00 E= 6.919190D-01
MO Center= 7.9D-02, -1.7D+00, -1.0D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 22.668820 4 C s 68 -17.721022 3 C s
122 15.118511 5 C s 257 -15.033699 10 C s
176 13.306813 7 C s 448 12.707126 17 C py
205 -12.036456 8 C py 96 -11.146509 4 C px
420 -10.406516 16 C px 258 10.030784 10 C px
Vector 175 Occ=0.000000D+00 E= 7.005973D-01
MO Center= 6.5D-01, 2.0D+00, 3.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 1.751172 4 C pz 125 -1.684204 5 C pz
94 -1.491896 4 C pz 121 1.438946 5 C pz
260 1.383143 10 C pz 71 -0.864736 3 C pz
449 -0.849620 17 C pz 395 -0.771072 15 C pz
422 0.741217 16 C pz 206 -0.628499 8 C pz
Vector 176 Occ=0.000000D+00 E= 7.024579D-01
MO Center= 7.2D-02, -3.6D-01, -4.1D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 19.013473 6 C py 286 17.722993 11 C py
257 15.269332 10 C s 176 -15.123297 7 C s
446 12.246566 17 C s 41 -12.013370 2 C s
205 11.190792 8 C py 420 7.943769 16 C px
149 -7.396309 6 C s 394 7.346838 15 C py
Vector 177 Occ=0.000000D+00 E= 7.058652D-01
MO Center= -2.6D-01, -4.3D-01, 7.5D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 11.009607 11 C py 420 8.781505 16 C px
419 8.130944 16 C s 338 -7.452470 13 C s
446 7.452051 17 C s 151 7.252282 6 C py
392 -7.254272 15 C s 549 5.861136 25 H s
258 5.355225 10 C px 177 -5.292752 7 C px
Vector 178 Occ=0.000000D+00 E= 7.130507D-01
MO Center= -3.0D-01, 1.1D+00, -3.0D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 6.138045 7 C pz 152 -3.034457 6 C pz
44 -2.783183 2 C pz 206 -2.416913 8 C pz
287 -1.925429 11 C pz 125 1.717436 5 C pz
341 1.541832 13 C pz 98 -1.344114 4 C pz
71 1.215741 3 C pz 40 -1.081228 2 C pz
Vector 179 Occ=0.000000D+00 E= 7.182703D-01
MO Center= -3.6D-03, -1.5D-01, 3.3D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.485035 7 C pz 152 -2.031506 6 C pz
206 -1.525855 8 C pz 395 1.327402 15 C pz
341 -1.143576 13 C pz 40 -1.067966 2 C pz
67 1.070617 3 C pz 391 -1.066730 15 C pz
260 0.883197 10 C pz 422 -0.864098 16 C pz
Vector 180 Occ=0.000000D+00 E= 7.229168D-01
MO Center= 2.4D-01, -6.5D-01, -1.4D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 3.795001 10 C pz 287 -2.624880 11 C pz
395 -2.266479 15 C pz 449 -2.147712 17 C pz
422 2.112141 16 C pz 341 1.896690 13 C pz
44 1.516854 2 C pz 71 -1.151993 3 C pz
391 1.111044 15 C pz 179 -1.104550 7 C pz
Vector 181 Occ=0.000000D+00 E= 7.254678D-01
MO Center= -7.2D-01, 5.1D-01, 2.7D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -17.556463 11 C py 149 17.012866 6 C s
257 -14.304656 10 C s 176 13.789046 7 C s
95 -12.981786 4 C s 151 -12.025201 6 C py
41 11.559680 2 C s 43 10.639341 2 C py
446 -8.633642 17 C s 392 -8.391381 15 C s
Vector 182 Occ=0.000000D+00 E= 7.296414D-01
MO Center= -6.0D-01, 4.4D-01, -2.2D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 11.827675 7 C s 257 -10.741798 10 C s
41 8.284517 2 C s 338 -8.144513 13 C s
149 7.849575 6 C s 43 7.807453 2 C py
95 -7.539848 4 C s 419 7.522299 16 C s
151 -7.210319 6 C py 69 7.098478 3 C px
Vector 183 Occ=0.000000D+00 E= 7.414200D-01
MO Center= 5.3D-02, 6.9D-01, 2.1D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 13.603606 7 C s 286 -13.241845 11 C py
257 -12.147234 10 C s 178 -7.201443 7 C py
446 -7.133923 17 C s 205 -7.047322 8 C py
151 -6.683321 6 C py 95 6.487804 4 C s
258 6.242921 10 C px 68 -6.109094 3 C s
Vector 184 Occ=0.000000D+00 E= 7.437923D-01
MO Center= 3.2D-01, -3.7D-01, 1.3D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 15.392525 6 C py 286 12.519923 11 C py
446 12.512335 17 C s 257 10.796970 10 C s
205 9.355742 8 C py 394 9.227494 15 C py
420 9.232149 16 C px 393 9.162384 15 C px
419 8.250649 16 C s 176 -7.928332 7 C s
Vector 185 Occ=0.000000D+00 E= 7.445127D-01
MO Center= -3.3D-01, 3.5D-01, -1.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 6.229240 10 C pz 287 -3.833475 11 C pz
449 -2.705320 17 C pz 206 -2.473268 8 C pz
341 1.802379 13 C pz 125 1.715143 5 C pz
179 1.619847 7 C pz 98 -1.532327 4 C pz
152 -1.412497 6 C pz 71 1.153597 3 C pz
Vector 186 Occ=0.000000D+00 E= 7.593284D-01
MO Center= -1.8D-01, 2.9D-01, 8.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 11.449471 13 C s 419 -10.150542 16 C s
284 9.722327 11 C s 176 -8.694944 7 C s
69 -8.112957 3 C px 340 -7.881486 13 C py
286 7.244229 11 C py 124 6.809211 5 C py
393 -6.762045 15 C px 41 -6.326702 2 C s
Vector 187 Occ=0.000000D+00 E= 7.614332D-01
MO Center= -4.6D-02, -1.2D-01, -5.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 2.185407 11 C pz 152 -1.721584 6 C pz
341 -1.336735 13 C pz 175 1.052741 7 C pz
44 0.976981 2 C pz 148 0.972046 6 C pz
422 -0.909876 16 C pz 40 -0.819221 2 C pz
125 0.805104 5 C pz 395 0.795853 15 C pz
Vector 188 Occ=0.000000D+00 E= 7.681303D-01
MO Center= 2.0D-01, -2.8D-01, -7.3D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 15.615609 4 C s 151 14.066276 6 C py
149 -13.702862 6 C s 41 -12.781755 2 C s
257 12.235586 10 C s 286 12.162967 11 C py
176 -11.975588 7 C s 205 9.177035 8 C py
177 8.068570 7 C px 446 7.932715 17 C s
Vector 189 Occ=0.000000D+00 E= 7.686820D-01
MO Center= -6.9D-02, -7.9D-01, 1.5D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 1.697890 11 C pz 445 1.375733 17 C pz
152 -1.041894 6 C pz 341 -0.993218 13 C pz
283 -0.900663 11 C pz 418 -0.855804 16 C pz
449 -0.812597 17 C pz 256 -0.801225 10 C pz
44 0.796609 2 C pz 148 0.708735 6 C pz
Vector 190 Occ=0.000000D+00 E= 7.750492D-01
MO Center= -1.3D-01, -8.0D-01, 5.2D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.536247 7 C pz 152 -2.196898 6 C pz
44 -2.059534 2 C pz 202 -1.352352 8 C pz
422 1.228941 16 C pz 337 -1.205845 13 C pz
287 1.130023 11 C pz 395 -1.134872 15 C pz
71 1.109760 3 C pz 260 -1.092533 10 C pz
Vector 191 Occ=0.000000D+00 E= 7.804520D-01
MO Center= 9.0D-02, 1.0D+00, -2.6D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 19.254860 7 C s 151 -17.185160 6 C py
257 -16.379109 10 C s 338 -14.810884 13 C s
419 13.148351 16 C s 284 -12.379877 11 C s
41 11.971489 2 C s 205 -11.916099 8 C py
286 -11.526408 11 C py 97 -11.222442 4 C py
Vector 192 Occ=0.000000D+00 E= 7.832707D-01
MO Center= 3.6D-01, -4.8D-01, 4.4D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.589812 7 C pz 152 -2.159544 6 C pz
287 1.812427 11 C pz 206 -1.574525 8 C pz
337 -1.518176 13 C pz 449 1.245343 17 C pz
260 -1.086703 10 C pz 40 -0.938111 2 C pz
202 0.789088 8 C pz 422 -0.766210 16 C pz
Vector 193 Occ=0.000000D+00 E= 7.964857D-01
MO Center= -2.8D-01, 1.5D+00, -3.8D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 30.238219 4 C s 392 19.189732 15 C s
149 -17.891234 6 C s 43 -14.973658 2 C py
69 -11.085277 3 C px 178 10.560374 7 C py
203 -10.163159 8 C s 177 9.564069 7 C px
41 -8.961517 2 C s 286 8.551071 11 C py
Vector 194 Occ=0.000000D+00 E= 8.018378D-01
MO Center= 6.2D-01, 1.7D+00, 4.9D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -1.669228 11 C pz 260 1.594291 10 C pz
449 -1.398126 17 C pz 341 1.328420 13 C pz
422 1.142202 16 C pz 395 -1.033775 15 C pz
179 -0.828181 7 C pz 283 0.812572 11 C pz
445 0.791458 17 C pz 67 -0.682101 3 C pz
Vector 195 Occ=0.000000D+00 E= 8.085760D-01
MO Center= 1.8D-01, -1.8D+00, 5.7D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 11.578823 10 C s 122 -11.485364 5 C s
421 -11.455447 16 C py 68 11.324316 3 C s
394 11.220298 15 C py 446 11.094944 17 C s
205 10.421459 8 C py 95 -10.002410 4 C s
96 9.929910 4 C px 393 8.936905 15 C px
Vector 196 Occ=0.000000D+00 E= 8.185730D-01
MO Center= 8.6D-02, -5.1D-01, 1.3D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 3.555288 10 C pz 449 -2.435856 17 C pz
287 -2.414332 11 C pz 179 -1.962757 7 C pz
152 1.728114 6 C pz 256 -1.462784 10 C pz
422 1.125031 16 C pz 341 0.890268 13 C pz
148 -0.871146 6 C pz 125 -0.782314 5 C pz
Vector 197 Occ=0.000000D+00 E= 8.303289D-01
MO Center= 9.6D-02, 4.3D-01, 5.2D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 5.257084 11 C pz 260 -5.221234 10 C pz
152 -4.773603 6 C pz 179 4.509054 7 C pz
44 -2.502551 2 C pz 341 -2.465277 13 C pz
125 2.261556 5 C pz 449 1.926121 17 C pz
175 -1.886736 7 C pz 148 1.565967 6 C pz
Vector 198 Occ=0.000000D+00 E= 8.338615D-01
MO Center= 3.7D-01, 2.1D+00, -6.0D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 39.198271 4 C s 149 -18.411660 6 C s
392 15.834120 15 C s 43 -13.355899 2 C py
203 -12.975433 8 C s 96 -12.804187 4 C px
97 -12.404528 4 C py 448 11.914403 17 C py
41 -10.114925 2 C s 69 -9.912949 3 C px
Vector 199 Occ=0.000000D+00 E= 8.441657D-01
MO Center= -8.5D-01, 2.8D-01, 1.1D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.226480 7 C pz 179 -0.990846 7 C pz
445 0.994626 17 C pz 44 0.793955 2 C pz
283 0.761098 11 C pz 40 -0.739084 2 C pz
152 0.710783 6 C pz 449 -0.666981 17 C pz
422 0.662527 16 C pz 496 0.634772 19 H pz
Vector 200 Occ=0.000000D+00 E= 8.507151D-01
MO Center= 4.3D-01, 6.9D-02, -7.9D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 14.441813 4 C s 176 9.763682 7 C s
178 -9.324587 7 C py 419 9.343031 16 C s
257 -8.789206 10 C s 338 -8.285272 13 C s
258 7.516353 10 C px 97 -6.599170 4 C py
259 -6.379810 10 C py 284 -6.281968 11 C s
Vector 201 Occ=0.000000D+00 E= 8.572946D-01
MO Center= 9.4D-01, -1.8D+00, -2.4D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 12.720865 7 C s 419 12.179338 16 C s
338 -12.020133 13 C s 95 -11.302661 4 C s
257 -10.788067 10 C s 205 -10.048869 8 C py
41 9.435211 2 C s 258 8.870208 10 C px
43 8.665646 2 C py 177 -8.267182 7 C px
Vector 202 Occ=0.000000D+00 E= 8.658104D-01
MO Center= -2.9D-01, 1.1D+00, 5.2D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 17.553684 4 C s 69 -7.742458 3 C px
448 7.703992 17 C py 123 -6.770698 5 C px
43 -6.656445 2 C py 420 -6.354063 16 C px
64 5.864213 3 C s 177 -5.868420 7 C px
257 -5.816189 10 C s 68 -5.643501 3 C s
Vector 203 Occ=0.000000D+00 E= 8.667058D-01
MO Center= 3.6D-01, -8.6D-01, 2.9D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.462286 7 C pz 314 1.326511 12 O pz
148 -1.314579 6 C pz 283 -1.243285 11 C pz
206 -1.229277 8 C pz 256 1.035613 10 C pz
175 0.934511 7 C pz 260 0.936362 10 C pz
287 -0.836954 11 C pz 152 -0.737196 6 C pz
Vector 204 Occ=0.000000D+00 E= 8.712336D-01
MO Center= 2.8D-01, 1.5D+00, -7.1D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 6.522486 4 C s 68 5.443518 3 C s
421 -5.035809 16 C py 123 4.581431 5 C px
257 3.986641 10 C s 65 -3.870853 3 C px
39 -3.506446 2 C py 178 3.495912 7 C py
14 3.438639 1 O s 174 -3.448032 7 C py
Vector 205 Occ=0.000000D+00 E= 8.766697D-01
MO Center= 8.5D-01, -2.2D+00, 2.5D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 14.997655 6 C s 286 -13.283048 11 C py
95 -11.132153 4 C s 394 -10.437660 15 C py
176 9.921940 7 C s 259 -9.684883 10 C py
392 -9.661785 15 C s 122 8.836904 5 C s
257 -8.338953 10 C s 68 -7.451177 3 C s
Vector 206 Occ=0.000000D+00 E= 8.826107D-01
MO Center= -1.3D-03, 2.4D+00, -8.8D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -9.231875 3 C s 64 8.907528 3 C s
151 8.576632 6 C py 69 -8.175515 3 C px
205 -8.022817 8 C py 122 7.712218 5 C s
95 6.495360 4 C s 286 5.921685 11 C py
70 5.886291 3 C py 92 4.870949 4 C px
Vector 207 Occ=0.000000D+00 E= 8.921425D-01
MO Center= -2.9D-01, 3.2D-02, 6.2D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -0.773445 3 C pz 148 -0.739537 6 C pz
40 0.724820 2 C pz 121 0.669565 5 C pz
337 -0.621653 13 C pz 418 0.615348 16 C pz
283 0.591022 11 C pz 125 -0.556706 5 C pz
152 0.535324 6 C pz 445 -0.456010 17 C pz
Vector 208 Occ=0.000000D+00 E= 8.963989D-01
MO Center= 2.0D-01, -2.1D-01, 2.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 6.932210 15 C s 151 -5.107157 6 C py
415 -4.887814 16 C s 118 4.853718 5 C s
70 -4.504750 3 C py 205 4.414130 8 C py
258 -4.078882 10 C px 259 -3.598849 10 C py
123 3.238671 5 C px 286 -3.178967 11 C py
Vector 209 Occ=0.000000D+00 E= 9.072599D-01
MO Center= 2.3D-02, -3.3D-01, 7.5D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 15.242674 13 C s 419 -15.233491 16 C s
176 -10.889736 7 C s 393 -9.428856 15 C px
340 -7.512554 13 C py 43 -7.187414 2 C py
284 6.915922 11 C s 257 6.656282 10 C s
41 -6.586959 2 C s 259 5.876918 10 C py
Vector 210 Occ=0.000000D+00 E= 9.142202D-01
MO Center= 8.4D-02, -4.1D-01, -5.9D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 9.104846 11 C py 68 -6.712129 3 C s
284 6.707056 11 C s 151 5.844688 6 C py
69 -5.608197 3 C px 122 5.084117 5 C s
392 -5.055647 15 C s 96 -4.718134 4 C px
177 -4.641711 7 C px 39 4.541465 2 C py
Vector 211 Occ=0.000000D+00 E= 9.163562D-01
MO Center= 2.4D-01, 2.3D-01, 5.8D-04, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 1.741826 10 C pz 283 -1.649715 11 C pz
148 -1.201401 6 C pz 337 1.129383 13 C pz
202 -1.016023 8 C pz 175 0.908820 7 C pz
121 0.796352 5 C pz 391 -0.740346 15 C pz
179 0.683273 7 C pz 445 -0.657230 17 C pz
Vector 212 Occ=0.000000D+00 E= 9.192432D-01
MO Center= 7.1D-01, 6.6D-03, 1.1D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 23.582813 4 C s 392 12.748988 15 C s
118 9.853353 5 C s 151 -9.879568 6 C py
149 -9.054013 6 C s 420 -8.740771 16 C px
43 -7.765857 2 C py 177 7.720519 7 C px
203 -7.401534 8 C s 284 -7.059270 11 C s
Vector 213 Occ=0.000000D+00 E= 9.242522D-01
MO Center= 4.9D-01, 1.1D+00, -2.7D-04, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 13.698613 8 C py 68 8.333444 3 C s
177 8.251709 7 C px 259 -7.793198 10 C py
258 -6.317775 10 C px 122 -6.098083 5 C s
446 6.002982 17 C s 178 -5.145803 7 C py
173 4.945902 7 C px 145 -4.546785 6 C s
Vector 214 Occ=0.000000D+00 E= 9.324437D-01
MO Center= -6.2D-01, 8.1D-01, -2.9D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.710389 8 C pz 256 -1.695327 10 C pz
283 1.557239 11 C pz 175 -1.066813 7 C pz
94 -0.850128 4 C pz 314 -0.845010 12 O pz
67 0.796076 3 C pz 152 0.688787 6 C pz
148 0.634273 6 C pz 233 -0.538597 9 O pz
Vector 215 Occ=0.000000D+00 E= 9.388056D-01
MO Center= 2.6D-02, -4.0D-01, 1.0D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 7.675426 6 C py 419 6.719783 16 C s
420 6.249377 16 C px 393 6.120360 15 C px
446 6.041222 17 C s 258 5.709861 10 C px
338 -5.588424 13 C s 199 5.511618 8 C s
95 -5.017098 4 C s 174 4.662660 7 C py
Vector 216 Occ=0.000000D+00 E= 9.445850D-01
MO Center= 5.7D-01, -2.4D-01, -1.0D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 27.691708 4 C s 151 -14.099536 6 C py
393 -12.344746 15 C px 420 -12.183804 16 C px
448 10.848121 17 C py 203 -9.707935 8 C s
43 -9.366389 2 C py 340 -9.300233 13 C py
69 -9.127329 3 C px 388 -8.847903 15 C s
Vector 217 Occ=0.000000D+00 E= 9.495737D-01
MO Center= 2.0D-01, 6.9D-01, -5.2D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.632922 2 C py 65 7.135465 3 C px
95 -6.918652 4 C s 147 -6.851316 6 C py
43 6.760611 2 C py 118 6.003567 5 C s
174 5.988248 7 C py 120 -5.667722 5 C py
442 5.400435 17 C s 149 5.077860 6 C s
Vector 218 Occ=0.000000D+00 E= 9.607915D-01
MO Center= 3.7D-01, -1.4D+00, 7.2D-06, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 0.771937 10 C pz 418 -0.557117 16 C pz
175 0.497033 7 C pz 148 -0.488077 6 C pz
256 -0.457682 10 C pz 391 0.434711 15 C pz
287 -0.426009 11 C pz 294 -0.427924 11 C d -1
337 -0.424878 13 C pz 395 -0.418413 15 C pz
Vector 219 Occ=0.000000D+00 E= 9.638196D-01
MO Center= -1.2D-01, -1.1D+00, 4.1D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
418 -1.031885 16 C pz 391 0.994026 15 C pz
148 -0.673719 6 C pz 175 0.662333 7 C pz
202 -0.617801 8 C pz 152 0.597551 6 C pz
287 -0.581152 11 C pz 445 0.560481 17 C pz
40 -0.501004 2 C pz 67 0.470308 3 C pz
Vector 220 Occ=0.000000D+00 E= 9.701014D-01
MO Center= 4.5D-01, -2.7D-01, -2.9D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 10.333655 4 C s 392 8.259562 15 C s
43 -8.056865 2 C py 146 7.940348 6 C px
173 6.815074 7 C px 149 -6.511506 6 C s
178 6.073013 7 C py 199 5.766734 8 C s
64 5.001016 3 C s 336 4.986446 13 C py
Vector 221 Occ=0.000000D+00 E= 9.950179D-01
MO Center= 7.1D-01, -4.9D-01, -2.1D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 11.154559 11 C py 151 9.435081 6 C py
176 -8.402263 7 C s 257 7.858966 10 C s
178 6.988761 7 C py 284 6.413931 11 C s
259 6.322439 10 C py 95 -5.724487 4 C s
334 5.068243 13 C s 38 4.857337 2 C px
Vector 222 Occ=0.000000D+00 E= 9.976472D-01
MO Center= -2.2D-02, 8.8D-01, -1.1D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 11.125784 12 O s 199 -10.004250 8 C s
259 -7.183193 10 C py 388 6.989815 15 C s
177 -6.786621 7 C px 68 -6.400105 3 C s
95 6.242095 4 C s 282 -5.789674 11 C py
178 -5.585936 7 C py 147 5.449075 6 C py
Vector 223 Occ=0.000000D+00 E= 9.990885D-01
MO Center= 6.2D-01, 3.1D-01, 8.9D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 -1.105075 15 C pz 337 1.083189 13 C pz
418 0.988247 16 C pz 283 -0.863689 11 C pz
256 0.788160 10 C pz 445 -0.772997 17 C pz
121 -0.572329 5 C pz 148 0.562908 6 C pz
125 0.414622 5 C pz 161 -0.410944 6 C d 1
Vector 224 Occ=0.000000D+00 E= 1.000312D+00
MO Center= 2.2D-01, -1.7D+00, -1.5D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
444 8.808592 17 C py 419 8.659495 16 C s
338 -8.314748 13 C s 259 -7.899853 10 C py
416 -7.936961 16 C px 253 -7.296063 10 C s
178 -7.038311 7 C py 393 6.816142 15 C px
176 6.024219 7 C s 335 5.807176 13 C px
Vector 225 Occ=0.000000D+00 E= 1.013931D+00
MO Center= -5.4D-01, -8.6D-01, 2.3D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
444 -9.084910 17 C py 95 8.492964 4 C s
281 -7.511795 11 C px 473 -6.731554 18 O s
286 6.685894 11 C py 334 6.662003 13 C s
149 -6.531049 6 C s 254 -6.540136 10 C px
230 6.186887 9 O s 416 6.056937 16 C px
Vector 226 Occ=0.000000D+00 E= 1.036058D+00
MO Center= 4.4D-02, 1.3D+00, -1.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 11.472598 6 C py 419 10.785458 16 C s
446 9.445639 17 C s 286 9.369426 11 C py
393 8.863279 15 C px 313 8.676637 12 O py
420 7.921391 16 C px 178 -7.707648 7 C py
392 -7.567371 15 C s 281 7.461220 11 C px
Vector 227 Occ=0.000000D+00 E= 1.039709D+00
MO Center= -4.6D-02, 1.2D+00, -1.6D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 8.357604 8 C py 311 -6.740632 12 O s
176 -5.935691 7 C s 257 5.761350 10 C s
419 -5.758031 16 C s 200 -5.648157 8 C px
14 5.361048 1 O s 68 4.956749 3 C s
230 -4.978692 9 O s 338 4.964826 13 C s
Vector 228 Occ=0.000000D+00 E= 1.052166D+00
MO Center= 9.2D-02, -8.3D-01, -9.4D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
443 -8.529946 17 C px 199 7.962957 8 C s
415 7.995420 16 C s 313 7.915253 12 O py
255 -7.761481 10 C py 258 7.709054 10 C px
473 -7.349518 18 O s 254 7.175948 10 C px
392 -6.208269 15 C s 284 5.640897 11 C s
Vector 229 Occ=0.000000D+00 E= 1.055593D+00
MO Center= 3.4D-01, -6.5D-01, 2.0D-04, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.253530 7 C pz 337 -1.024663 13 C pz
40 -0.937894 2 C pz 202 -0.852323 8 C pz
67 0.842736 3 C pz 283 0.677268 11 C pz
287 0.598223 11 C pz 148 -0.562318 6 C pz
391 0.550413 15 C pz 121 0.506652 5 C pz
Vector 230 Occ=0.000000D+00 E= 1.067834D+00
MO Center= -4.4D-01, -8.0D-02, 4.4D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 8.081671 4 C s 41 -7.556932 2 C s
14 7.031762 1 O s 172 -6.329113 7 C s
205 6.018947 8 C py 286 5.475869 11 C py
38 5.411710 2 C px 69 -5.335429 3 C px
311 -5.151735 12 O s 338 5.124425 13 C s
Vector 231 Occ=0.000000D+00 E= 1.083512D+00
MO Center= -2.3D-01, 9.5D-01, -3.1D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.341882 7 C pz 40 -1.133792 2 C pz
256 0.951114 10 C pz 445 -0.814603 17 C pz
202 -0.809326 8 C pz 67 0.766158 3 C pz
506 -0.752360 20 H pz 418 0.537229 16 C pz
546 -0.530880 24 H pz 44 -0.494607 2 C pz
Vector 232 Occ=0.000000D+00 E= 1.086568D+00
MO Center= -9.5D-02, -1.0D+00, -1.4D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.492550 3 C s 205 13.132594 8 C py
122 -10.988891 5 C s 285 -10.331675 11 C px
95 -10.206272 4 C s 96 8.772766 4 C px
257 7.384813 10 C s 420 7.275677 16 C px
69 7.057861 3 C px 150 6.115332 6 C px
Vector 233 Occ=0.000000D+00 E= 1.092462D+00
MO Center= 1.9D-02, 3.5D-01, 2.7D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 8.733556 6 C py 311 7.985303 12 O s
37 7.894571 2 C s 118 -7.571397 5 C s
338 -7.067039 13 C s 176 6.836044 7 C s
419 6.805735 16 C s 286 -6.692282 11 C py
200 -6.321379 8 C px 43 6.100710 2 C py
Vector 234 Occ=0.000000D+00 E= 1.098439D+00
MO Center= -1.3D-01, 3.3D-01, 2.5D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 8.914136 4 C s 151 -6.356841 6 C py
38 5.562059 2 C px 415 5.373715 16 C s
146 5.071522 6 C px 64 -4.929442 3 C s
392 4.844118 15 C s 280 -4.499998 11 C s
443 -4.486901 17 C px 311 -4.133929 12 O s
Vector 235 Occ=0.000000D+00 E= 1.113364D+00
MO Center= 6.4D-01, -7.2D-01, 5.8D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 12.205912 3 C s 336 -11.595547 13 C py
281 11.448183 11 C px 176 -9.524419 7 C s
254 9.350841 10 C px 388 -8.928070 15 C s
286 8.622612 11 C py 415 8.517309 16 C s
91 -8.453953 4 C s 443 -8.232882 17 C px
Vector 236 Occ=0.000000D+00 E= 1.120779D+00
MO Center= 9.9D-01, 2.1D+00, -5.3D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.051428 5 C pz 94 -1.707881 4 C pz
148 -1.268669 6 C pz 256 -1.003583 10 C pz
526 -0.998905 22 H pz 67 0.978112 3 C pz
445 0.740526 17 C pz 506 -0.562333 20 H pz
105 0.521781 4 C d -1 98 0.495438 4 C pz
Vector 237 Occ=0.000000D+00 E= 1.130629D+00
MO Center= -2.0D-01, -1.7D-01, 4.8D-04, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.778801 3 C s 122 -10.283138 5 C s
177 8.824226 7 C px 257 8.084536 10 C s
205 7.732661 8 C py 176 -7.582803 7 C s
258 -7.354459 10 C px 282 -6.550692 11 C py
392 6.460396 15 C s 311 5.909775 12 O s
Vector 238 Occ=0.000000D+00 E= 1.132390D+00
MO Center= 2.3D-01, 1.3D+00, -6.5D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 1.329211 10 C pz 67 1.290809 3 C pz
94 -1.291941 4 C pz 152 -1.213000 6 C pz
283 -1.161284 11 C pz 179 1.110094 7 C pz
148 0.887482 6 C pz 175 -0.823066 7 C pz
287 0.584030 11 C pz 132 0.577263 5 C d -1
Vector 239 Occ=0.000000D+00 E= 1.139350D+00
MO Center= -3.5D-01, -7.5D-01, 1.2D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 10.546285 16 C s 258 10.128521 10 C px
338 -8.802698 13 C s 205 -8.242645 8 C py
68 -7.751720 3 C s 201 -6.901260 8 C py
177 -5.702353 7 C px 335 -5.578364 13 C px
149 -5.428568 6 C s 286 5.251202 11 C py
Vector 240 Occ=0.000000D+00 E= 1.146504D+00
MO Center= 4.2D-01, -6.7D-01, -8.7D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 11.127243 6 C py 257 10.893352 10 C s
415 -10.426772 16 C s 205 10.187830 8 C py
446 9.621420 17 C s 37 8.805707 2 C s
122 -8.819054 5 C s 68 8.607643 3 C s
442 8.562294 17 C s 64 -8.491530 3 C s
Vector 241 Occ=0.000000D+00 E= 1.160572D+00
MO Center= 5.9D-01, -2.1D-01, 4.9D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -2.083385 11 C pz 260 1.898058 10 C pz
418 1.464565 16 C pz 391 -1.401045 15 C pz
341 1.028823 13 C pz 148 -0.981125 6 C pz
94 -0.935270 4 C pz 314 0.917050 12 O pz
445 -0.914393 17 C pz 175 0.857850 7 C pz
Vector 242 Occ=0.000000D+00 E= 1.176922D+00
MO Center= 4.3D-01, 1.2D+00, 7.6D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 14.028969 5 C s 91 -12.850522 4 C s
64 12.181358 3 C s 281 -9.890717 11 C px
37 -9.423758 2 C s 334 8.726475 13 C s
253 -8.676799 10 C s 172 -7.697962 7 C s
286 -7.597554 11 C py 176 7.514960 7 C s
Vector 243 Occ=0.000000D+00 E= 1.191588D+00
MO Center= 1.8D-01, -3.3D-01, -9.4D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.892873 2 C pz 121 0.639661 5 C pz
445 -0.619964 17 C pz 67 -0.616271 3 C pz
256 0.618377 10 C pz 546 -0.613427 24 H pz
536 -0.603590 23 H pz 80 -0.514714 3 C d 1
506 0.510117 20 H pz 337 -0.502725 13 C pz
Vector 244 Occ=0.000000D+00 E= 1.197766D+00
MO Center= 2.3D-01, -1.2D+00, 1.6D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 13.128098 8 C py 68 10.098755 3 C s
257 9.986653 10 C s 176 -9.759483 7 C s
419 -9.493321 16 C s 281 -8.781216 11 C px
334 8.444723 13 C s 415 7.870660 16 C s
122 -7.778022 5 C s 253 -7.627570 10 C s
Vector 245 Occ=0.000000D+00 E= 1.207095D+00
MO Center= 6.6D-04, 2.5D-01, -5.4D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.183352 7 C pz 206 -1.555780 8 C pz
44 -1.400657 2 C pz 260 1.235164 10 C pz
148 -1.224939 6 C pz 175 1.075905 7 C pz
152 -0.920413 6 C pz 314 0.878480 12 O pz
13 -0.817828 1 O pz 202 -0.807902 8 C pz
Vector 246 Occ=0.000000D+00 E= 1.221232D+00
MO Center= -1.7D-01, 1.7D+00, 1.5D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 13.200809 7 C s 253 13.113491 10 C s
442 -8.766743 17 C s 257 7.645555 10 C s
176 -7.149149 7 C s 286 7.072025 11 C py
64 -6.964850 3 C s 199 -6.739525 8 C s
39 6.667404 2 C py 68 6.313444 3 C s
Vector 247 Occ=0.000000D+00 E= 1.228264D+00
MO Center= -7.5D-01, 1.4D+00, -5.6D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 28.457091 2 C s 172 -15.122376 7 C s
174 -11.991762 7 C py 255 10.648719 10 C py
442 10.043701 17 C s 64 -9.298089 3 C s
173 8.600667 7 C px 39 -7.746699 2 C py
444 6.974071 17 C py 176 -6.574697 7 C s
Vector 248 Occ=0.000000D+00 E= 1.232683D+00
MO Center= -3.5D-02, -3.6D-02, 2.5D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 2.002478 10 C pz 287 -1.546022 11 C pz
44 1.144209 2 C pz 283 -1.123496 11 C pz
256 1.075594 10 C pz 445 -1.055984 17 C pz
314 0.974728 12 O pz 418 0.944881 16 C pz
449 -0.932001 17 C pz 13 0.921249 1 O pz
Vector 249 Occ=0.000000D+00 E= 1.241209D+00
MO Center= -5.0D-01, 2.0D-01, 8.1D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 26.803129 6 C s 173 -16.404486 7 C px
280 16.154373 11 C s 118 -16.040127 5 C s
253 -15.198463 10 C s 64 -13.830388 3 C s
172 -13.881607 7 C s 91 11.695293 4 C s
415 -10.836582 16 C s 146 -10.290217 6 C px
Vector 250 Occ=0.000000D+00 E= 1.242289D+00
MO Center= -1.6D+00, 1.5D+00, -8.6D-04, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.635005 2 C pz 179 -2.370720 7 C pz
13 1.817560 1 O pz 17 -1.366645 1 O pz
175 1.169377 7 C pz 71 -1.144990 3 C pz
40 -0.972332 2 C pz 152 0.911397 6 C pz
148 -0.694428 6 C pz 9 -0.653711 1 O pz
Vector 251 Occ=0.000000D+00 E= 1.257222D+00
MO Center= -6.4D-01, -1.3D+00, -1.6D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 21.714400 7 C s 442 21.307650 17 C s
145 -17.884897 6 C s 91 -13.180122 4 C s
64 11.993524 3 C s 205 -11.806388 8 C py
176 11.588003 7 C s 415 -11.367780 16 C s
257 -11.238471 10 C s 118 11.052553 5 C s
Vector 252 Occ=0.000000D+00 E= 1.269094D+00
MO Center= -8.9D-01, 5.8D-01, -1.7D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 10.187034 8 C py 64 9.820788 3 C s
199 9.840378 8 C s 91 -9.746384 4 C s
388 8.948471 15 C s 257 8.869173 10 C s
176 -8.779495 7 C s 68 7.122487 3 C s
177 6.773716 7 C px 335 6.254155 13 C px
Vector 253 Occ=0.000000D+00 E= 1.269738D+00
MO Center= -2.1D+00, -2.4D+00, 2.8D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.121215 17 C pz 260 -2.773369 10 C pz
472 2.111901 18 O pz 476 -1.646835 18 O pz
422 -1.309141 16 C pz 179 0.963130 7 C pz
44 -0.953826 2 C pz 287 0.828963 11 C pz
468 -0.739677 18 O pz 256 0.636478 10 C pz
Vector 254 Occ=0.000000D+00 E= 1.277935D+00
MO Center= 1.7D-01, 5.5D-02, -2.6D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 23.271877 11 C s 91 -19.246422 4 C s
118 18.735344 5 C s 145 -18.794453 6 C s
334 -17.138592 13 C s 388 16.998163 15 C s
415 -16.562120 16 C s 254 -15.617326 10 C px
64 13.060274 3 C s 172 10.629112 7 C s
Vector 255 Occ=0.000000D+00 E= 1.288174D+00
MO Center= -9.4D-01, 3.2D-02, 9.2D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 21.768548 10 C s 201 13.893534 8 C py
172 -13.573219 7 C s 37 9.305435 2 C s
173 9.118135 7 C px 91 8.988585 4 C s
64 -8.664733 3 C s 254 -8.600344 10 C px
442 -7.904841 17 C s 257 -7.239146 10 C s
Vector 256 Occ=0.000000D+00 E= 1.289575D+00
MO Center= -3.7D-01, -1.6D-02, -6.6D-04, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.541839 8 C pz 229 1.539327 9 O pz
233 -1.382620 9 O pz 310 -1.351284 12 O pz
314 1.098881 12 O pz 152 -0.855692 6 C pz
287 -0.594426 11 C pz 215 -0.546016 8 C d 1
225 -0.484153 9 O pz 306 0.451296 12 O pz
Vector 257 Occ=0.000000D+00 E= 1.303328D+00
MO Center= -6.4D-02, 4.9D-01, -7.0D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 22.639657 10 C s 388 -13.626877 15 C s
91 -13.173768 4 C s 64 12.994064 3 C s
280 -11.486512 11 C s 442 -10.962887 17 C s
199 -9.791883 8 C s 415 9.674805 16 C s
334 8.983034 13 C s 172 7.939836 7 C s
Vector 258 Occ=0.000000D+00 E= 1.313285D+00
MO Center= 5.1D-01, -1.5D+00, -6.3D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -1.688032 11 C pz 341 1.650002 13 C pz
260 1.602183 10 C pz 206 -1.142304 8 C pz
449 -1.096598 17 C pz 364 1.082094 14 O pz
179 1.040079 7 C pz 445 1.018202 17 C pz
368 -0.951479 14 O pz 350 0.881681 13 C d 1
Vector 259 Occ=0.000000D+00 E= 1.315765D+00
MO Center= -3.2D-01, 1.2D+00, 1.2D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 -14.263245 11 C s 172 13.475855 7 C s
39 10.017113 2 C py 254 9.865655 10 C px
91 -8.997203 4 C s 334 8.163314 13 C s
253 7.473040 10 C s 201 -7.302486 8 C py
388 -7.202805 15 C s 442 -7.103785 17 C s
Vector 260 Occ=0.000000D+00 E= 1.328466D+00
MO Center= 3.9D-01, -3.3D-01, 3.6D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 2.106538 8 C pz 179 -1.585130 7 C pz
341 1.531053 13 C pz 229 1.361968 9 O pz
310 1.293546 12 O pz 152 1.264613 6 C pz
233 -1.205905 9 O pz 364 1.107595 14 O pz
368 -1.043111 14 O pz 148 -0.956503 6 C pz
Vector 261 Occ=0.000000D+00 E= 1.338509D+00
MO Center= 6.6D-01, -1.3D+00, -4.5D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 -18.031882 16 C s 145 17.084852 6 C s
172 -17.000323 7 C s 118 -15.001789 5 C s
91 13.427957 4 C s 64 -11.793080 3 C s
37 11.035691 2 C s 280 10.450270 11 C s
442 7.930648 17 C s 443 7.415017 17 C px
Vector 262 Occ=0.000000D+00 E= 1.349461D+00
MO Center= 9.9D-01, -9.4D-01, 4.0D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 13.302175 2 C s 64 -12.747773 3 C s
253 -8.903504 10 C s 174 -8.846757 7 C py
145 8.622110 6 C s 335 8.230406 13 C px
38 7.481115 2 C px 388 7.336617 15 C s
280 6.866782 11 C s 201 -6.273688 8 C py
Vector 263 Occ=0.000000D+00 E= 1.356123D+00
MO Center= 4.0D-01, 2.1D+00, -4.3D-04, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.131856 7 C pz 132 -0.956192 5 C d -1
152 -0.903108 6 C pz 51 -0.864493 2 C d -1
78 -0.761099 3 C d -1 134 -0.716814 5 C d 1
107 -0.688183 4 C d 1 67 0.639421 3 C pz
53 0.565309 2 C d 1 526 -0.506494 22 H pz
Vector 264 Occ=0.000000D+00 E= 1.367517D+00
MO Center= 2.3D-01, -8.7D-01, 6.4D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -20.405877 15 C s 415 19.277616 16 C s
334 18.895810 13 C s 255 -15.490660 10 C py
442 -13.753663 17 C s 199 13.588878 8 C s
282 10.258267 11 C py 389 8.585269 15 C px
443 -8.382261 17 C px 416 8.282253 16 C px
Vector 265 Occ=0.000000D+00 E= 1.367606D+00
MO Center= 2.0D-01, -6.0D-01, -6.9D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -2.151610 15 C s 415 2.041162 16 C s
334 1.997340 13 C s 255 -1.643632 10 C py
199 1.455339 8 C s 442 -1.453739 17 C s
282 1.079545 11 C py 256 1.060259 10 C pz
389 0.909620 15 C px 443 -0.890301 17 C px
Vector 266 Occ=0.000000D+00 E= 1.374237D+00
MO Center= 2.0D+00, -1.2D+00, 1.0D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 3.103037 11 C pz 341 -3.086788 13 C pz
260 -2.019075 10 C pz 364 -1.598382 14 O pz
368 1.433619 14 O pz 395 1.418209 15 C pz
310 1.078130 12 O pz 314 -0.965092 12 O pz
449 0.879721 17 C pz 337 0.855314 13 C pz
Vector 267 Occ=0.000000D+00 E= 1.377761D+00
MO Center= 5.5D-02, 3.6D-01, -2.0D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 23.383705 10 C s 442 -18.904200 17 C s
37 15.756076 2 C s 255 -15.504818 10 C py
174 -14.641001 7 C py 282 9.878851 11 C py
388 -9.910687 15 C s 444 -9.858083 17 C py
64 -9.758323 3 C s 147 9.494488 6 C py
Vector 268 Occ=0.000000D+00 E= 1.383040D+00
MO Center= 4.6D-01, 9.4D-01, 1.2D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 18.753022 5 C s 174 18.694910 7 C py
199 18.667251 8 C s 37 -16.319539 2 C s
147 -12.848457 6 C py 145 -12.780647 6 C s
253 -11.309306 10 C s 64 9.953959 3 C s
91 -9.245546 4 C s 38 -8.685014 2 C px
Vector 269 Occ=0.000000D+00 E= 1.390366D+00
MO Center= 5.5D-01, 4.3D-01, -6.5D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 12.007067 7 C s 442 11.308304 17 C s
146 8.355902 6 C px 91 8.059299 4 C s
280 -7.454048 11 C s 255 6.488652 10 C py
64 -5.697844 3 C s 118 -5.507994 5 C s
392 5.241880 15 C s 173 5.165677 7 C px
Vector 270 Occ=0.000000D+00 E= 1.405178D+00
MO Center= -4.0D-02, 8.3D-01, -4.4D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.755246 7 C pz 260 -1.455629 10 C pz
287 1.449507 11 C pz 152 -1.288994 6 C pz
175 -1.250494 7 C pz 449 1.000468 17 C pz
44 -0.989250 2 C pz 80 0.901729 3 C d 1
51 -0.820603 2 C d -1 161 0.715834 6 C d 1
Vector 271 Occ=0.000000D+00 E= 1.407571D+00
MO Center= 2.0D-01, 1.3D+00, 1.9D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 -13.630641 10 C py 199 13.076852 8 C s
172 -11.596143 7 C s 442 -10.701069 17 C s
145 -10.435205 6 C s 64 10.357867 3 C s
120 -8.883311 5 C py 39 -7.995579 2 C py
37 6.426313 2 C s 200 6.074679 8 C px
Vector 272 Occ=0.000000D+00 E= 1.410647D+00
MO Center= 4.0D-01, -3.4D-01, 3.4D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 1.062412 15 C d 1 431 0.873120 16 C d 1
186 -0.835902 7 C d -1 107 -0.821574 4 C d 1
337 0.684235 13 C pz 267 -0.678240 10 C d -1
40 0.643652 2 C pz 80 -0.545408 3 C d 1
445 -0.524189 17 C pz 152 0.427707 6 C pz
Vector 273 Occ=0.000000D+00 E= 1.411260D+00
MO Center= -3.6D-01, 5.2D-01, 8.5D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 11.053752 8 C s 172 -7.453499 7 C s
255 -6.560797 10 C py 200 6.356261 8 C px
253 -6.049293 10 C s 39 -5.448782 2 C py
68 4.978140 3 C s 415 4.536748 16 C s
254 4.497911 10 C px 65 -4.394063 3 C px
Vector 274 Occ=0.000000D+00 E= 1.418534D+00
MO Center= 1.7D-01, -2.0D+00, -8.2D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 10.072929 5 C s 257 -9.654348 10 C s
389 9.276594 15 C px 37 -9.114933 2 C s
176 8.893579 7 C s 205 -8.432306 8 C py
145 -8.311927 6 C s 416 8.330332 16 C px
68 -7.613574 3 C s 174 7.248316 7 C py
Vector 275 Occ=0.000000D+00 E= 1.426577D+00
MO Center= 3.1D-01, 2.7D-02, -8.8D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 14.184387 4 C s 149 -8.805439 6 C s
442 -8.161543 17 C s 392 6.317405 15 C s
415 5.692507 16 C s 43 -4.862258 2 C py
284 -4.803287 11 C s 280 4.606733 11 C s
334 -4.604283 13 C s 443 -4.542307 17 C px
Vector 276 Occ=0.000000D+00 E= 1.427415D+00
MO Center= -1.5D-01, 2.1D+00, 5.1D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 14.815601 8 C s 118 -11.138482 5 C s
95 9.535902 4 C s 174 9.457491 7 C py
39 9.134013 2 C py 68 -9.025981 3 C s
96 -7.047485 4 C px 200 6.966633 8 C px
65 6.741115 3 C px 254 6.774504 10 C px
Vector 277 Occ=0.000000D+00 E= 1.444504D+00
MO Center= 8.5D-01, 3.8D-01, -3.9D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -9.468386 5 C s 118 9.201945 5 C s
149 -8.872479 6 C s 392 8.707624 15 C s
91 -8.518103 4 C s 68 7.992774 3 C s
340 6.888889 13 C py 97 -6.181246 4 C py
95 6.147112 4 C s 284 -5.930301 11 C s
Vector 278 Occ=0.000000D+00 E= 1.459502D+00
MO Center= 3.4D-01, 1.0D+00, -4.3D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.008269 3 C d -1 256 0.982773 10 C pz
105 -0.871511 4 C d -1 310 -0.714950 12 O pz
296 -0.686522 11 C d 1 456 -0.633684 17 C d -1
132 -0.611917 5 C d -1 159 -0.608155 6 C d -1
431 -0.581256 16 C d 1 148 -0.550159 6 C pz
Vector 279 Occ=0.000000D+00 E= 1.461088D+00
MO Center= 4.9D-01, -1.7D+00, 6.7D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 17.120954 13 C s 280 -11.849300 11 C s
173 -9.625000 7 C px 37 -9.507052 2 C s
390 -8.450392 15 C py 442 -8.398473 17 C s
335 -8.308698 13 C px 254 8.095559 10 C px
444 8.092440 17 C py 419 8.050854 16 C s
Vector 280 Occ=0.000000D+00 E= 1.466002D+00
MO Center= 3.7D-02, -9.5D-01, 3.3D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 1.203872 11 C pz 260 -1.041238 10 C pz
283 -0.937026 11 C pz 269 -0.776501 10 C d 1
429 -0.722460 16 C d -1 152 -0.714783 6 C pz
188 0.699301 7 C d 1 431 -0.690811 16 C d 1
213 -0.684004 8 C d -1 402 0.641456 15 C d -1
Vector 281 Occ=0.000000D+00 E= 1.470692D+00
MO Center= -2.5D-02, 9.6D-01, -9.7D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 10.229135 4 C s 419 -9.008135 16 C s
37 -8.751123 2 C s 338 8.055754 13 C s
174 7.475930 7 C py 420 -7.197112 16 C px
199 6.861535 8 C s 393 -6.797594 15 C px
43 -6.644301 2 C py 145 6.586877 6 C s
Vector 282 Occ=0.000000D+00 E= 1.482728D+00
MO Center= 1.6D-01, 3.5D-01, 1.2D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 16.302799 8 C s 172 -11.372858 7 C s
334 9.038776 13 C s 37 8.660768 2 C s
286 8.526618 11 C py 442 -8.511044 17 C s
255 -8.295373 10 C py 257 8.322158 10 C s
446 7.514303 17 C s 151 7.307557 6 C py
Vector 283 Occ=0.000000D+00 E= 1.491160D+00
MO Center= 2.3D-01, 3.8D-01, 1.2D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 15.719454 8 C s 151 -13.087489 6 C py
257 -10.075235 10 C s 174 8.782641 7 C py
176 8.777949 7 C s 145 -8.153899 6 C s
286 -7.809063 11 C py 446 -7.660007 17 C s
253 -7.302699 10 C s 41 7.099489 2 C s
Vector 284 Occ=0.000000D+00 E= 1.503337D+00
MO Center= -2.2D-01, -2.3D-01, -2.4D-04, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -1.136195 10 C d -1 202 1.093441 8 C pz
186 0.982076 7 C d -1 215 -0.986008 8 C d 1
404 0.601533 15 C d 1 206 -0.575571 8 C pz
107 0.551752 4 C d 1 431 0.513117 16 C d 1
152 -0.501950 6 C pz 134 -0.490890 5 C d 1
Vector 285 Occ=0.000000D+00 E= 1.508711D+00
MO Center= 2.1D-01, 1.8D+00, 5.2D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 12.492117 2 C s 118 -12.505260 5 C s
91 10.441019 4 C s 66 8.226260 3 C py
172 8.162707 7 C s 64 -7.869142 3 C s
93 -7.812838 4 C py 146 7.395959 6 C px
173 6.138792 7 C px 145 -5.395406 6 C s
Vector 286 Occ=0.000000D+00 E= 1.510675D+00
MO Center= 1.1D-01, 2.1D-01, 4.1D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 14.347759 10 C px 444 14.230113 17 C py
95 -12.598406 4 C s 255 10.108731 10 C py
281 9.995344 11 C px 442 9.616050 17 C s
416 -8.897862 16 C px 280 -8.135033 11 C s
420 8.010526 16 C px 39 -7.713405 2 C py
Vector 287 Occ=0.000000D+00 E= 1.533623D+00
MO Center= 8.4D-01, -1.4D+00, -4.5D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 11.104351 11 C s 336 -7.363682 13 C py
254 -7.124365 10 C px 95 -6.170839 4 C s
388 -5.945237 15 C s 338 -5.671614 13 C s
43 5.210567 2 C py 419 5.010619 16 C s
37 4.944108 2 C s 91 4.942842 4 C s
Vector 288 Occ=0.000000D+00 E= 1.543727D+00
MO Center= 3.6D-01, -1.2D+00, 1.1D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 9.999018 7 C s 338 -9.608954 13 C s
419 9.409026 16 C s 146 9.106298 6 C px
442 8.903599 17 C s 39 -7.725686 2 C py
120 7.743570 5 C py 286 -7.467186 11 C py
173 7.353312 7 C px 257 -7.164641 10 C s
Vector 289 Occ=0.000000D+00 E= 1.553362D+00
MO Center= -3.2D-02, -1.2D+00, 4.4D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 16.395679 17 C s 334 -13.926075 13 C s
281 11.897154 11 C px 254 11.737213 10 C px
173 -9.042914 7 C px 415 -8.858535 16 C s
417 -8.320228 16 C py 146 -7.277534 6 C px
253 6.250841 10 C s 39 6.123901 2 C py
Vector 290 Occ=0.000000D+00 E= 1.566418D+00
MO Center= -1.2D+00, 1.5D+00, -5.3D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 9.070131 7 C px 254 -9.055264 10 C px
201 8.110472 8 C py 146 7.849870 6 C px
37 7.035308 2 C s 69 7.041603 3 C px
281 -6.062895 11 C px 64 -5.951525 3 C s
340 5.831504 13 C py 199 -5.795991 8 C s
Vector 291 Occ=0.000000D+00 E= 1.572867D+00
MO Center= -6.3D-01, -6.0D-01, -1.3D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.439284 8 C s 95 6.630096 4 C s
174 6.094700 7 C py 388 5.113396 15 C s
340 -5.079271 13 C py 253 -4.589501 10 C s
420 -4.587640 16 C px 145 -4.544538 6 C s
68 -4.418982 3 C s 448 4.421756 17 C py
Vector 292 Occ=0.000000D+00 E= 1.597779D+00
MO Center= 4.3D-01, 1.8D+00, 9.0D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.432690 6 C pz 125 -1.275928 5 C pz
134 1.206092 5 C d 1 71 -1.198877 3 C pz
98 1.202200 4 C pz 44 1.163431 2 C pz
148 -1.150254 6 C pz 105 1.132862 4 C d -1
179 -1.079066 7 C pz 67 1.007369 3 C pz
Vector 293 Occ=0.000000D+00 E= 1.598512D+00
MO Center= 8.4D-01, 2.8D+00, -9.1D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 18.348793 4 C s 149 -11.605587 6 C s
43 -9.873927 2 C py 69 -9.460327 3 C px
286 7.889947 11 C py 41 -7.598882 2 C s
392 7.446804 15 C s 96 -7.373966 4 C px
199 6.499495 8 C s 203 -6.356940 8 C s
Vector 294 Occ=0.000000D+00 E= 1.600529D+00
MO Center= -1.3D+00, -2.0D+00, 6.8D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 -11.179469 17 C s 280 10.589398 11 C s
173 10.300153 7 C px 254 -9.404324 10 C px
420 -8.417823 16 C px 37 7.700792 2 C s
151 -7.606105 6 C py 172 -7.387526 7 C s
255 -7.370790 10 C py 39 -6.968610 2 C py
Vector 295 Occ=0.000000D+00 E= 1.615883D+00
MO Center= 4.7D-01, -2.4D+00, 2.6D-04, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 -1.312620 16 C d -1 337 -1.284679 13 C pz
402 1.284638 15 C d -1 422 1.265897 16 C pz
445 1.265487 17 C pz 283 1.234754 11 C pz
449 -1.211363 17 C pz 341 1.200832 13 C pz
395 -1.195415 15 C pz 418 -1.137937 16 C pz
Vector 296 Occ=0.000000D+00 E= 1.619312D+00
MO Center= 3.9D-01, -4.9D-01, -1.1D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -18.371420 11 C px 146 17.675560 6 C px
173 17.581256 7 C px 254 -16.554557 10 C px
444 -15.843696 17 C py 174 -15.639136 7 C py
255 -15.647583 10 C py 39 -14.813165 2 C py
37 14.060450 2 C s 147 12.856675 6 C py
Vector 297 Occ=0.000000D+00 E= 1.627811D+00
MO Center= -1.3D+00, 2.3D-01, 2.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 10.094851 8 C s 253 -9.166478 10 C s
172 -8.451135 7 C s 254 8.331899 10 C px
444 7.735149 17 C py 95 -6.782859 4 C s
416 -5.865218 16 C px 336 -5.593313 13 C py
281 5.361194 11 C px 338 -5.267782 13 C s
Vector 298 Occ=0.000000D+00 E= 1.657686D+00
MO Center= 5.3D-01, -1.7D-01, 8.0D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 1.126529 11 C d 1 269 1.097873 10 C d 1
105 -0.951709 4 C d -1 134 -0.904403 5 C d 1
161 0.843084 6 C d 1 431 -0.844996 16 C d 1
456 -0.839643 17 C d -1 175 -0.764517 7 C pz
98 -0.750380 4 C pz 44 -0.743472 2 C pz
Vector 299 Occ=0.000000D+00 E= 1.692872D+00
MO Center= -8.0D-01, -8.9D-01, 7.5D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 9.290230 11 C s 145 -7.715673 6 C s
259 -6.468511 10 C py 442 -6.033429 17 C s
173 5.973438 7 C px 254 -5.977713 10 C px
178 -5.907499 7 C py 549 4.938313 25 H s
419 4.896537 16 C s 338 -4.850465 13 C s
Vector 300 Occ=0.000000D+00 E= 1.698690D+00
MO Center= 2.4D-02, 9.8D-01, -9.9D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -1.284954 6 C d 1 132 1.221330 5 C d -1
188 -1.212845 7 C d 1 51 -0.963335 2 C d -1
107 0.965310 4 C d 1 80 0.896690 3 C d 1
294 0.656792 11 C d -1 186 -0.615995 7 C d -1
287 -0.616201 11 C pz 159 0.611330 6 C d -1
Vector 301 Occ=0.000000D+00 E= 1.700065D+00
MO Center= 3.7D-02, 5.7D-01, 6.4D-04, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 8.426621 8 C s 37 -6.286839 2 C s
282 5.786321 11 C py 336 5.633605 13 C py
280 -5.218454 11 C s 174 5.176288 7 C py
255 -4.614334 10 C py 286 4.085094 11 C py
257 3.855469 10 C s 39 3.710067 2 C py
Vector 302 Occ=0.000000D+00 E= 1.717280D+00
MO Center= 1.2D-01, -3.9D-01, -1.4D-04, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
444 9.890741 17 C py 255 8.631332 10 C py
254 7.152988 10 C px 281 7.089562 11 C px
416 -6.165805 16 C px 442 6.134206 17 C s
39 5.642049 2 C py 173 -5.510940 7 C px
37 -5.396158 2 C s 174 5.110835 7 C py
Vector 303 Occ=0.000000D+00 E= 1.743978D+00
MO Center= 4.8D-01, -1.6D+00, 7.5D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 4.825199 10 C s 280 -4.515328 11 C s
147 -4.096943 6 C py 120 -3.503467 5 C py
334 -3.519669 13 C s 421 -3.008132 16 C py
393 -2.822455 15 C px 151 -2.710348 6 C py
529 2.671354 23 H s 390 2.647621 15 C py
Vector 304 Occ=0.000000D+00 E= 1.751513D+00
MO Center= 2.7D-01, 1.1D+00, 2.7D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 7.532487 6 C s 95 7.058234 4 C s
172 -4.686481 7 C s 281 -4.150671 11 C px
280 -3.977369 11 C s 201 3.862275 8 C py
174 3.811218 7 C py 10 3.572480 1 O s
43 -3.372263 2 C py 388 3.347975 15 C s
Vector 305 Occ=0.000000D+00 E= 1.768219D+00
MO Center= 5.6D-01, 5.5D-01, 4.5D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 7.785417 11 C s 145 -5.808338 6 C s
257 5.117008 10 C s 177 4.663050 7 C px
172 -4.584378 7 C s 68 4.405246 3 C s
176 -4.382310 7 C s 258 -4.112499 10 C px
39 -3.952080 2 C py 205 3.934496 8 C py
Vector 306 Occ=0.000000D+00 E= 1.783046D+00
MO Center= 8.3D-01, 3.9D-01, -3.6D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 7.249875 10 C s 176 -6.294832 7 C s
257 5.480235 10 C s 338 4.959523 13 C s
174 -4.768754 7 C py 286 4.724638 11 C py
419 -4.596602 16 C s 388 -4.405297 15 C s
123 4.366808 5 C px 205 4.328826 8 C py
Vector 307 Occ=0.000000D+00 E= 1.802608D+00
MO Center= 1.3D-01, -2.7D-02, 1.8D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 6.732804 11 C py 199 6.496238 8 C s
419 6.014348 16 C s 151 5.938725 6 C py
280 -5.859396 11 C s 201 5.517514 8 C py
173 5.460284 7 C px 172 -5.101169 7 C s
338 -4.891621 13 C s 149 -4.506237 6 C s
Vector 308 Occ=0.000000D+00 E= 1.829177D+00
MO Center= -1.4D-01, -4.7D-01, 3.9D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 15.792871 8 C s 118 12.323698 5 C s
145 -9.128770 6 C s 254 8.770335 10 C px
91 -8.662365 4 C s 253 -7.776710 10 C s
280 -5.693602 11 C s 442 5.525084 17 C s
334 5.390979 13 C s 469 -5.183487 18 O s
Vector 309 Occ=0.000000D+00 E= 1.836532D+00
MO Center= -3.8D-01, 2.3D+00, -3.7D-05, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 21.242695 4 C s 91 -15.108802 4 C s
64 13.218046 3 C s 37 -12.530139 2 C s
43 -11.306750 2 C py 118 10.940233 5 C s
392 9.873741 15 C s 205 -9.630515 8 C py
173 -9.463015 7 C px 149 -8.829949 6 C s
Vector 310 Occ=0.000000D+00 E= 1.859013D+00
MO Center= 1.7D+00, -2.1D+00, -1.2D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 15.994854 13 C s 415 13.591842 16 C s
280 -13.308668 11 C s 388 -12.991253 15 C s
442 -12.951214 17 C s 255 -7.419842 10 C py
282 6.661701 11 C py 335 -6.133465 13 C px
253 5.983008 10 C s 118 -5.757728 5 C s
Vector 311 Occ=0.000000D+00 E= 1.873844D+00
MO Center= 1.1D+00, -1.4D+00, -1.1D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -10.498937 15 C s 91 10.420035 4 C s
415 9.861384 16 C s 118 -9.476849 5 C s
145 8.683408 6 C s 64 -8.123133 3 C s
334 7.000275 13 C s 286 6.613116 11 C py
178 6.562597 7 C py 176 -6.367140 7 C s
Vector 312 Occ=0.000000D+00 E= 1.882555D+00
MO Center= -8.6D-02, 8.4D-01, -1.2D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 25.668135 4 C s 91 -21.125055 4 C s
118 19.568365 5 C s 64 17.380051 3 C s
145 -11.379529 6 C s 149 -10.186503 6 C s
392 9.820832 15 C s 448 8.351774 17 C py
41 -8.085862 2 C s 203 -7.702304 8 C s
Vector 313 Occ=0.000000D+00 E= 1.889133D+00
MO Center= -1.6D+00, 4.4D-02, 1.3D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.520310 7 C pz 260 -1.242321 10 C pz
44 -1.020283 2 C pz 213 1.004296 8 C d -1
240 -0.888720 9 O d -1 449 0.857862 17 C pz
152 -0.682740 6 C pz 269 0.492197 10 C d 1
287 0.491293 11 C pz 175 -0.487122 7 C pz
Vector 314 Occ=0.000000D+00 E= 1.896930D+00
MO Center= -2.9D-01, 2.3D-01, 9.3D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 12.188755 8 C s 253 -10.016851 10 C s
255 -6.914214 10 C py 172 -6.076703 7 C s
64 5.497925 3 C s 282 4.932109 11 C py
281 -4.070143 11 C px 336 4.083974 13 C py
389 4.078063 15 C px 335 -3.902426 13 C px
Vector 315 Occ=0.000000D+00 E= 1.917573D+00
MO Center= 5.3D-01, -2.1D-01, -6.5D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 9.071055 4 C s 91 -7.324765 4 C s
145 -7.035040 6 C s 442 -6.508574 17 C s
118 6.311303 5 C s 254 -6.192107 10 C px
281 -6.017120 11 C px 173 5.813417 7 C px
151 -5.484362 6 C py 201 5.180027 8 C py
Vector 316 Occ=0.000000D+00 E= 1.937686D+00
MO Center= -6.8D-01, -1.2D-01, 8.1D-05, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 14.144123 17 C s 37 12.994353 2 C s
334 -11.524360 13 C s 388 9.612674 15 C s
255 9.430909 10 C py 253 -9.218588 10 C s
280 9.041163 11 C s 415 -8.936333 16 C s
172 -8.544263 7 C s 64 -8.200808 3 C s
Vector 317 Occ=0.000000D+00 E= 1.943437D+00
MO Center= 5.8D-01, -2.0D+00, 7.7D-05, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.903409 13 C d -1 375 -0.725950 14 O d -1
483 -0.707384 18 O d -1 260 0.590720 10 C pz
556 -0.505652 25 H pz 296 0.495726 11 C d 1
283 -0.472369 11 C pz 449 -0.462942 17 C pz
404 -0.410770 15 C d 1 152 -0.390632 6 C pz
Vector 318 Occ=0.000000D+00 E= 1.947335D+00
MO Center= -2.4D-01, -7.3D-01, 1.3D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.668937 8 C s 64 7.125694 3 C s
145 7.160218 6 C s 37 -6.642894 2 C s
415 -6.300445 16 C s 254 5.823534 10 C px
442 5.518788 17 C s 118 -5.405504 5 C s
253 -4.903298 10 C s 307 -4.140684 12 O s
Vector 319 Occ=0.000000D+00 E= 1.965314D+00
MO Center= -1.2D+00, 1.3D+00, -3.6D-04, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.884732 1 O d -1 51 -0.753748 2 C d -1
310 -0.648293 12 O pz 496 -0.599309 19 H pz
260 0.515508 10 C pz 323 -0.513664 12 O d 1
287 -0.497307 11 C pz 80 0.453189 3 C d 1
78 -0.435049 3 C d -1 294 0.430645 11 C d -1
Vector 320 Occ=0.000000D+00 E= 2.000048D+00
MO Center= 1.4D-01, 4.0D-01, 5.0D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 12.399080 3 C s 37 -10.803583 2 C s
415 9.284680 16 C s 199 8.649167 8 C s
442 -8.210928 17 C s 174 7.338944 7 C py
145 6.088234 6 C s 38 -5.867613 2 C px
118 -5.071455 5 C s 443 -5.082576 17 C px
Vector 321 Occ=0.000000D+00 E= 2.030688D+00
MO Center= 8.2D-01, 2.1D+00, -5.3D-05, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 16.444269 7 C s 145 -13.927722 6 C s
37 -12.984639 2 C s 64 10.966489 3 C s
415 -7.791223 16 C s 388 7.406696 15 C s
38 -6.141324 2 C px 92 5.709167 4 C px
199 -5.610813 8 C s 253 5.428282 10 C s
Vector 322 Occ=0.000000D+00 E= 2.031776D+00
MO Center= 2.6D-02, -3.2D-01, 1.2D-04, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 17.793465 16 C s 388 -15.607025 15 C s
145 -8.495518 6 C s 280 -7.397423 11 C s
442 -7.261491 17 C s 172 7.022144 7 C s
64 6.446473 3 C s 334 6.197960 13 C s
37 -5.845176 2 C s 335 -5.822929 13 C px
Vector 323 Occ=0.000000D+00 E= 2.052405D+00
MO Center= 1.9D-01, -1.0D+00, -5.2D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 -16.215061 17 C s 253 15.391128 10 C s
415 7.578376 16 C s 443 -6.438889 17 C px
255 -5.962212 10 C py 145 -5.640271 6 C s
259 -5.534054 10 C py 280 -5.455001 11 C s
118 5.182488 5 C s 281 4.872449 11 C px
Vector 324 Occ=0.000000D+00 E= 2.056808D+00
MO Center= -1.8D-01, 1.6D-01, 2.1D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -0.960346 6 C d -1 51 0.910538 2 C d -1
456 0.706515 17 C d -1 186 0.651362 7 C d -1
310 -0.638863 12 O pz 348 -0.633472 13 C d -1
80 -0.609086 3 C d 1 431 0.584032 16 C d 1
24 -0.572220 1 O d -1 132 -0.569167 5 C d -1
Vector 325 Occ=0.000000D+00 E= 2.066441D+00
MO Center= -2.6D-01, 2.6D-01, 5.6D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 15.269277 6 C s 415 14.312954 16 C s
37 12.641895 2 C s 172 -11.994032 7 C s
173 -10.551072 7 C px 388 -10.234236 15 C s
442 -9.805557 17 C s 118 -9.515798 5 C s
253 8.599267 10 C s 64 -8.401739 3 C s
Vector 326 Occ=0.000000D+00 E= 2.070494D+00
MO Center= -7.1D-01, 4.5D-01, -6.6D-06, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.024881 7 C pz 152 -0.843694 6 C pz
53 -0.811844 2 C d 1 26 -0.692116 1 O d 1
13 0.591192 1 O pz 242 -0.577656 9 O d 1
260 0.571077 10 C pz 202 -0.557528 8 C pz
294 -0.524129 11 C d -1 125 0.495764 5 C pz
Vector 327 Occ=0.000000D+00 E= 2.095031D+00
MO Center= 6.8D-01, 2.6D-01, -3.8D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 22.252930 6 C s 172 -18.730819 7 C s
37 16.433399 2 C s 173 -14.368363 7 C px
199 -14.271890 8 C s 64 -13.134210 3 C s
118 -13.121426 5 C s 174 -12.985597 7 C py
146 -11.663226 6 C px 91 11.209885 4 C s
Vector 328 Occ=0.000000D+00 E= 2.113465D+00
MO Center= -4.8D-01, -5.9D-02, -3.5D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.954370 2 C d 1 348 -0.717628 13 C d -1
26 0.699926 1 O d 1 456 0.628400 17 C d -1
429 0.563328 16 C d -1 13 -0.550290 1 O pz
458 0.547983 17 C d 1 78 -0.535301 3 C d -1
188 -0.535854 7 C d 1 294 -0.526145 11 C d -1
Vector 329 Occ=0.000000D+00 E= 2.115610D+00
MO Center= 2.8D-01, 5.8D-01, 1.6D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 13.135849 8 C s 118 11.692905 5 C s
37 -11.244500 2 C s 91 -11.251844 4 C s
174 10.919291 7 C py 64 8.213994 3 C s
200 7.661741 8 C px 147 -7.319761 6 C py
255 -6.419042 10 C py 38 -5.961782 2 C px
Vector 330 Occ=0.000000D+00 E= 2.120640D+00
MO Center= 6.7D-01, 8.0D-01, 1.3D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 15.474777 7 C s 145 -13.801379 6 C s
199 -11.139816 8 C s 91 -10.052948 4 C s
95 -9.446524 4 C s 64 8.230730 3 C s
254 -8.058658 10 C px 118 7.219560 5 C s
173 7.088256 7 C px 200 -6.364567 8 C px
Vector 331 Occ=0.000000D+00 E= 2.124361D+00
MO Center= -1.3D+00, -1.2D+00, 1.5D-04, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
458 1.140688 17 C d 1 485 0.946838 18 O d 1
287 0.867044 11 C pz 472 -0.805830 18 O pz
260 -0.798313 10 C pz 53 -0.599050 2 C d 1
341 -0.516156 13 C pz 429 0.487429 16 C d -1
26 -0.474967 1 O d 1 13 0.472111 1 O pz
Vector 332 Occ=0.000000D+00 E= 2.168395D+00
MO Center= -8.5D-01, -9.1D-01, 3.3D-04, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 -16.788423 8 C s 200 -16.101119 8 C px
172 15.674697 7 C s 255 15.157090 10 C py
174 -11.808935 7 C py 253 11.166002 10 C s
442 9.170062 17 C s 145 -8.761510 6 C s
281 8.782746 11 C px 254 7.250237 10 C px
Vector 333 Occ=0.000000D+00 E= 2.176522D+00
MO Center= 5.3D-01, 1.4D+00, -9.9D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 12.493228 7 C s 146 8.777586 6 C px
145 -7.792236 6 C s 199 -7.394012 8 C s
68 6.664113 3 C s 64 -5.798209 3 C s
173 5.782093 7 C px 419 -5.324079 16 C s
122 -5.164280 5 C s 151 -5.121915 6 C py
Vector 334 Occ=0.000000D+00 E= 2.236048D+00
MO Center= 7.4D-01, -1.0D+00, -2.5D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 30.597076 11 C s 253 -27.218793 10 C s
388 18.174356 15 C s 415 -17.019326 16 C s
254 -15.593875 10 C px 334 -13.800433 13 C s
281 -12.622568 11 C px 335 11.986243 13 C px
442 11.807725 17 C s 443 9.918179 17 C px
Vector 335 Occ=0.000000D+00 E= 2.247631D+00
MO Center= 1.2D+00, -7.7D-01, 2.3D-05, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 0.955477 13 C d 1 161 -0.817012 6 C d 1
188 -0.753286 7 C d 1 269 0.744444 10 C d 1
377 0.741449 14 O d 1 296 0.715700 11 C d 1
364 0.717368 14 O pz 159 -0.697550 6 C d -1
213 0.687317 8 C d -1 321 -0.649793 12 O d -1
Vector 336 Occ=0.000000D+00 E= 2.257675D+00
MO Center= 2.8D-01, -6.3D-01, 1.0D-04, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 21.348390 11 C s 253 -18.028793 10 C s
388 14.878804 15 C s 334 -13.243784 13 C s
254 -11.170333 10 C px 335 11.086799 13 C px
415 -11.133656 16 C s 442 10.353007 17 C s
281 -8.738452 11 C px 282 -8.251237 11 C py
Vector 337 Occ=0.000000D+00 E= 2.331436D+00
MO Center= -1.4D+00, -2.6D-02, -1.4D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 1.643951 8 C d 1 229 -1.181431 9 O pz
186 -1.059740 7 C d -1 242 1.060489 9 O d 1
267 0.973595 10 C d -1 456 0.787238 17 C d -1
53 -0.674046 2 C d 1 296 -0.649778 11 C d 1
269 -0.600259 10 C d 1 51 -0.559443 2 C d -1
Vector 338 Occ=0.000000D+00 E= 2.342081D+00
MO Center= 5.7D-01, -8.9D-01, 2.1D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 11.352656 10 C s 281 9.096760 11 C px
388 -7.483694 15 C s 254 6.369368 10 C px
280 -6.271857 11 C s 335 -5.860104 13 C px
282 4.510663 11 C py 307 -4.347089 12 O s
469 -3.988199 18 O s 311 -3.386978 12 O s
Vector 339 Occ=0.000000D+00 E= 2.397041D+00
MO Center= 1.4D+00, -1.1D+00, -3.1D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 1.348814 13 C d 1 294 1.028738 11 C d -1
364 0.897143 14 O pz 377 0.863057 14 O d 1
321 0.829030 12 O d -1 161 0.782769 6 C d 1
152 -0.767518 6 C pz 188 0.767015 7 C d 1
269 -0.764293 10 C d 1 213 -0.736419 8 C d -1
Vector 340 Occ=0.000000D+00 E= 2.420693D+00
MO Center= -1.4D+00, 1.7D+00, -2.6D-04, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.181830 1 O s 488 -6.310751 19 H s
199 -4.253638 8 C s 253 4.140456 10 C s
12 3.918842 1 O py 498 -3.743464 20 H s
54 -3.701898 2 C d 2 176 3.621082 7 C s
280 -3.490200 11 C s 257 -3.365828 10 C s
Vector 341 Occ=0.000000D+00 E= 2.434245D+00
MO Center= -4.0D-01, -6.6D-01, 1.6D-04, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 -6.760529 8 C py 257 -6.620571 10 C s
307 6.388003 12 O s 176 6.218630 7 C s
280 -5.899880 11 C s 446 -5.525924 17 C s
469 -5.336005 18 O s 548 4.556512 25 H s
286 -4.318391 11 C py 10 4.252859 1 O s
Vector 342 Occ=0.000000D+00 E= 2.476746D+00
MO Center= -1.7D+00, 1.2D+00, -7.4D-05, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 6.276560 10 C s 172 5.804921 7 C s
469 5.766922 18 O s 199 -5.581889 8 C s
442 -5.299453 17 C s 37 -4.969650 2 C s
145 -4.648864 6 C s 280 -4.572460 11 C s
14 4.280859 1 O s 200 -3.597714 8 C px
Vector 343 Occ=0.000000D+00 E= 2.511014D+00
MO Center= -1.7D+00, -1.6D+00, 4.6D-04, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 6.686230 16 C s 338 -6.483162 13 C s
258 5.920709 10 C px 145 4.918985 6 C s
176 4.821484 7 C s 443 -4.629698 17 C px
442 4.449771 17 C s 473 -4.467691 18 O s
447 -4.408293 17 C px 280 -4.033211 11 C s
Vector 344 Occ=0.000000D+00 E= 2.554968D+00
MO Center= -9.9D-01, -4.1D-01, 2.4D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.547507 2 C s 469 7.773941 18 O s
205 6.698304 8 C py 10 -5.865677 1 O s
442 -5.621662 17 C s 145 -5.328877 6 C s
254 -4.748490 10 C px 307 4.644254 12 O s
548 -4.417206 25 H s 446 4.230682 17 C s
Vector 345 Occ=0.000000D+00 E= 2.598202D+00
MO Center= -1.3D+00, 2.1D+00, -2.7D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 11.041551 2 C s 95 7.086528 4 C s
172 -6.210257 7 C s 145 4.412079 6 C s
488 4.287026 19 H s 118 -4.132628 5 C s
12 -4.010439 1 O py 10 -3.885139 1 O s
64 -3.854341 3 C s 498 -3.786369 20 H s
Vector 346 Occ=0.000000D+00 E= 2.639477D+00
MO Center= -1.4D+00, 8.9D-02, 9.2D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 6.913113 17 C s 253 -4.918547 10 C s
199 3.654238 8 C s 257 -3.416375 10 C s
95 3.373550 4 C s 176 3.235095 7 C s
38 -3.142752 2 C px 205 -3.120563 8 C py
174 3.034822 7 C py 446 -2.977422 17 C s
Vector 347 Occ=0.000000D+00 E= 2.658784D+00
MO Center= 5.8D-02, -7.4D-01, 5.3D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 8.220139 17 C s 37 6.561195 2 C s
307 6.267123 12 O s 174 -5.463759 7 C py
147 5.244151 6 C py 95 4.759901 4 C s
392 4.295939 15 C s 145 -4.233471 6 C s
200 -4.197418 8 C px 361 -4.067576 14 O s
Vector 348 Occ=0.000000D+00 E= 2.667791D+00
MO Center= -3.2D-01, -7.0D-01, 1.0D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.301230 8 C s 145 6.245555 6 C s
172 -5.677767 7 C s 280 5.623081 11 C s
311 -4.973761 12 O s 282 4.276747 11 C py
442 -4.208743 17 C s 226 -4.041788 9 O s
255 -3.854281 10 C py 307 -3.512803 12 O s
Vector 349 Occ=0.000000D+00 E= 2.692264D+00
MO Center= -1.4D+00, -7.9D-01, 2.1D-04, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 5.691423 9 O s 255 -4.846532 10 C py
443 -4.734323 17 C px 200 4.161063 8 C px
216 -3.733604 8 C d 2 38 -3.381957 2 C px
469 -3.310627 18 O s 227 3.135032 9 O px
338 3.063994 13 C s 270 -2.874892 10 C d 2
Vector 350 Occ=0.000000D+00 E= 2.733547D+00
MO Center= 3.2D-01, -6.4D-01, -4.4D-05, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 12.851257 6 C s 280 12.890045 11 C s
253 -8.789280 10 C s 172 -6.508584 7 C s
254 -5.749200 10 C px 200 5.275428 8 C px
173 -5.227116 7 C px 307 -5.097185 12 O s
415 -4.758189 16 C s 388 4.672391 15 C s
Vector 351 Occ=0.000000D+00 E= 2.742139D+00
MO Center= 3.5D-01, 2.7D+00, 5.8D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.037540 7 C pz 206 -0.778689 8 C pz
287 -0.703963 11 C pz 63 0.670974 3 C pz
90 0.645072 4 C pz 117 0.615867 5 C pz
59 -0.598925 3 C pz 36 0.593247 2 C pz
86 -0.576993 4 C pz 113 -0.559667 5 C pz
Vector 352 Occ=0.000000D+00 E= 2.749264D+00
MO Center= 1.3D+00, -1.0D+00, -1.5D-04, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 6.416049 17 C s 334 -5.456693 13 C s
253 -4.191827 10 C s 199 3.855670 8 C s
280 3.763554 11 C s 226 -3.706326 9 O s
415 -3.620689 16 C s 528 3.360378 23 H s
388 3.106401 15 C s 146 2.913252 6 C px
Vector 353 Occ=0.000000D+00 E= 2.789492D+00
MO Center= 3.8D-01, -2.3D+00, 1.3D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.007605 10 C pz 206 -0.844246 8 C pz
414 0.717817 16 C pz 410 -0.636261 16 C pz
279 0.607387 11 C pz 152 -0.603309 6 C pz
441 0.580446 17 C pz 252 0.576481 10 C pz
333 0.563428 13 C pz 387 0.538170 15 C pz
Vector 354 Occ=0.000000D+00 E= 2.799639D+00
MO Center= 2.3D+00, -1.1D+00, -3.2D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 -7.442028 14 O s 334 6.989830 13 C s
335 6.353987 13 C px 365 -4.795679 14 O s
362 4.263402 14 O px 281 -3.913551 11 C px
199 3.817487 8 C s 282 -3.780323 11 C py
118 3.458687 5 C s 253 -3.265538 10 C s
Vector 355 Occ=0.000000D+00 E= 2.833679D+00
MO Center= 9.8D-01, 2.5D+00, 8.1D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.309301 4 C s 508 -3.576901 21 H s
122 -3.087773 5 C s 172 -3.047411 7 C s
177 2.834891 7 C px 68 2.625285 3 C s
258 -2.471983 10 C px 178 2.199132 7 C py
419 -2.103600 16 C s 498 -1.986765 20 H s
Vector 356 Occ=0.000000D+00 E= 2.850551D+00
MO Center= -1.5D+00, 5.4D-01, -1.6D-05, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 6.184532 8 C py 257 4.467410 10 C s
41 -4.308832 2 C s 176 -4.313517 7 C s
212 3.954693 8 C d -2 446 3.738211 17 C s
286 3.402497 11 C py 151 3.111621 6 C py
68 2.996685 3 C s 95 2.965604 4 C s
Vector 357 Occ=0.000000D+00 E= 2.873870D+00
MO Center= -7.6D-02, 3.2D-01, 2.5D-04, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.349003 7 C pz 198 0.952344 8 C pz
260 0.849224 10 C pz 171 0.838847 7 C pz
152 -0.712913 6 C pz 194 -0.689019 8 C pz
206 -0.670963 8 C pz 44 -0.663527 2 C pz
167 -0.624092 7 C pz 117 -0.594074 5 C pz
Vector 358 Occ=0.000000D+00 E= 2.876834D+00
MO Center= 7.2D-01, -1.9D+00, -1.6D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 3.877445 15 C s 415 -3.762449 16 C s
95 3.732059 4 C s 149 -3.672314 6 C s
199 -3.670040 8 C s 254 -3.545356 10 C px
528 3.295096 23 H s 361 -3.019957 14 O s
280 2.805773 11 C s 419 2.740212 16 C s
Vector 359 Occ=0.000000D+00 E= 2.913974D+00
MO Center= -1.4D-01, -2.0D+00, 3.3D-04, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -5.459865 15 C s 253 5.302796 10 C s
254 4.874541 10 C px 281 4.888899 11 C px
151 -4.099503 6 C py 417 3.521031 16 C py
286 -3.464206 11 C py 149 3.379670 6 C s
538 3.383043 24 H s 280 -3.251117 11 C s
Vector 360 Occ=0.000000D+00 E= 2.919039D+00
MO Center= 6.9D-01, 3.1D+00, -1.9D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.086681 4 C pz 86 -0.791418 4 C pz
63 -0.781789 3 C pz 117 0.763690 5 C pz
36 -0.646109 2 C pz 113 -0.571819 5 C pz
59 0.564718 3 C pz 144 -0.533159 6 C pz
32 0.465485 2 C pz 140 0.377244 6 C pz
Vector 361 Occ=0.000000D+00 E= 2.921517D+00
MO Center= 2.5D-01, 3.2D+00, 4.7D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.095850 3 C pz 59 -0.804875 3 C pz
90 0.774090 4 C pz 117 -0.757619 5 C pz
179 -0.692687 7 C pz 36 -0.628428 2 C pz
206 0.611503 8 C pz 260 -0.584173 10 C pz
86 -0.557023 4 C pz 113 0.549206 5 C pz
Vector 362 Occ=0.000000D+00 E= 2.931770D+00
MO Center= -1.1D+00, 2.3D+00, 2.1D-04, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 -4.381556 7 C py 172 -4.237287 7 C s
37 4.084709 2 C s 147 3.483464 6 C py
39 -3.076072 2 C py 255 -3.067422 10 C py
95 3.011976 4 C s 442 -2.686400 17 C s
119 2.066960 5 C px 335 -2.026146 13 C px
Vector 363 Occ=0.000000D+00 E= 2.952678D+00
MO Center= -3.9D-02, 2.7D-01, -1.3D-04, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 6.015458 8 C px 230 4.516843 9 O s
255 -3.502922 10 C py 307 3.403131 12 O s
226 3.385011 9 O s 158 3.241047 6 C d -2
174 3.147566 7 C py 293 -2.721175 11 C d -2
185 2.635887 7 C d -2 281 2.298918 11 C px
Vector 364 Occ=0.000000D+00 E= 2.960428D+00
MO Center= 1.5D-02, -5.0D-01, 1.1D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.723186 10 C pz 287 -1.581857 11 C pz
179 -1.321443 7 C pz 152 1.186086 6 C pz
414 -0.840140 16 C pz 252 0.801878 10 C pz
144 0.724223 6 C pz 44 0.673171 2 C pz
341 0.658803 13 C pz 449 -0.656078 17 C pz
Vector 365 Occ=0.000000D+00 E= 2.976346D+00
MO Center= 8.1D-01, -2.8D+00, 3.6D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 1.192522 15 C pz 383 -0.884771 15 C pz
179 -0.761524 7 C pz 152 0.682122 6 C pz
441 -0.654586 17 C pz 206 0.617666 8 C pz
414 0.613727 16 C pz 279 -0.591864 11 C pz
333 -0.591198 13 C pz 437 0.457258 17 C pz
Vector 366 Occ=0.000000D+00 E= 2.985098D+00
MO Center= -1.1D+00, -2.6D+00, 2.2D-04, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 5.159642 17 C s 255 4.027739 10 C py
205 3.838986 8 C py 253 -3.766570 10 C s
419 -3.691002 16 C s 444 3.552585 17 C py
176 -3.404236 7 C s 257 3.368526 10 C s
68 3.329693 3 C s 174 3.294143 7 C py
Vector 367 Occ=0.000000D+00 E= 3.019168D+00
MO Center= 4.8D-01, 2.8D+00, 1.6D-05, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.951865 3 C s 205 3.539858 8 C py
518 -3.530339 22 H s 119 3.446286 5 C px
419 -3.401276 16 C s 151 -3.309234 6 C py
37 -2.994430 2 C s 66 -2.999314 3 C py
95 -2.834995 4 C s 498 2.782638 20 H s
Vector 368 Occ=0.000000D+00 E= 3.023205D+00
MO Center= 7.3D-02, -1.6D-01, 9.7D-05, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 1.136433 11 C pz 144 -0.920387 6 C pz
36 0.851699 2 C pz 341 -0.784444 13 C pz
152 -0.727131 6 C pz 260 -0.722004 10 C pz
333 0.640684 13 C pz 140 0.614210 6 C pz
387 0.602040 15 C pz 441 -0.588635 17 C pz
Vector 369 Occ=0.000000D+00 E= 3.048358D+00
MO Center= -4.2D-01, -6.4D-01, 1.3D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.716222 10 C pz 287 -1.315709 11 C pz
198 0.976935 8 C pz 441 0.957888 17 C pz
449 -0.939059 17 C pz 341 0.783631 13 C pz
333 -0.730982 13 C pz 206 -0.672504 8 C pz
437 -0.669503 17 C pz 194 -0.639412 8 C pz
Vector 370 Occ=0.000000D+00 E= 3.077617D+00
MO Center= 6.6D-01, -8.1D-01, -1.8D-06, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 -0.944189 13 C pz 279 0.913705 11 C pz
252 0.655735 10 C pz 329 0.639528 13 C pz
275 -0.629456 11 C pz 260 0.624922 10 C pz
441 -0.558098 17 C pz 179 -0.540600 7 C pz
449 -0.495821 17 C pz 283 -0.486923 11 C pz
Vector 371 Occ=0.000000D+00 E= 3.150243D+00
MO Center= 2.2D-01, 3.6D-01, -2.5D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
417 -2.894657 16 C py 442 2.848539 17 C s
37 2.743698 2 C s 334 -2.572885 13 C s
415 -2.440403 16 C s 145 -2.341924 6 C s
388 2.332199 15 C s 95 -2.273190 4 C s
390 2.224933 15 C py 443 1.930991 17 C px
Vector 372 Occ=0.000000D+00 E= 3.160610D+00
MO Center= 3.0D-02, 4.0D-01, 7.3D-05, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.066148 8 C pz 202 -0.712343 8 C pz
194 -0.702680 8 C pz 314 0.641195 12 O pz
179 0.618337 7 C pz 279 0.590210 11 C pz
171 -0.580726 7 C pz 148 -0.549512 6 C pz
252 -0.540500 10 C pz 175 0.537744 7 C pz
Vector 373 Occ=0.000000D+00 E= 3.166577D+00
MO Center= 4.0D-01, -9.6D-01, 6.3D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 -3.122620 13 C s 91 -2.992673 4 C s
64 2.924100 3 C s 419 2.692563 16 C s
415 -2.672157 16 C s 118 2.589650 5 C s
93 2.447436 4 C py 176 2.288596 7 C s
417 -2.053509 16 C py 254 -2.019967 10 C px
Vector 374 Occ=0.000000D+00 E= 3.189411D+00
MO Center= 1.9D-01, -3.5D-01, 4.0D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 2.880301 4 C s 280 2.153879 11 C s
145 -2.082377 6 C s 417 1.952267 16 C py
442 -1.821139 17 C s 392 1.799414 15 C s
415 1.772774 16 C s 443 -1.746069 17 C px
475 -1.688182 18 O py 459 -1.631553 17 C d 2
Vector 375 Occ=0.000000D+00 E= 3.193774D+00
MO Center= 2.1D-01, 1.4D+00, -3.0D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 0.604617 10 C pz 333 -0.506411 13 C pz
36 0.472081 2 C pz 179 0.458406 7 C pz
248 -0.397596 10 C pz 127 -0.365970 5 C d -1
100 0.337449 4 C d -1 46 -0.334964 2 C d -1
156 -0.336495 6 C d 1 198 -0.329328 8 C pz
Vector 376 Occ=0.000000D+00 E= 3.207899D+00
MO Center= 3.7D-01, 4.5D-01, 4.8D-05, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.573392 7 C pz 44 -0.493574 2 C pz
144 0.429044 6 C pz 152 -0.381079 6 C pz
154 -0.332322 6 C d -1 260 -0.322083 10 C pz
198 -0.306153 8 C pz 129 -0.296788 5 C d 1
451 -0.285247 17 C d -1 102 -0.282582 4 C d 1
Vector 377 Occ=0.000000D+00 E= 3.242059D+00
MO Center= 3.4D-01, 2.5D+00, -8.8D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.959987 7 C pz 90 -0.909427 4 C pz
144 -0.898149 6 C pz 63 0.827133 3 C pz
117 0.799945 5 C pz 36 -0.727623 2 C pz
179 0.670546 7 C pz 152 -0.666952 6 C pz
175 -0.619719 7 C pz 44 -0.612210 2 C pz
Vector 378 Occ=0.000000D+00 E= 3.243573D+00
MO Center= 2.3D-01, 7.4D-01, 8.4D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 5.450810 6 C s 307 -4.120467 12 O s
95 4.064437 4 C s 280 4.038362 11 C s
118 -3.959083 5 C s 91 3.554031 4 C s
419 -3.408935 16 C s 64 -3.163581 3 C s
119 3.139442 5 C px 338 3.020306 13 C s
Vector 379 Occ=0.000000D+00 E= 3.253257D+00
MO Center= -5.1D-03, 4.4D-01, 9.1D-05, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 6.993956 4 C s 199 4.281936 8 C s
392 4.145072 15 C s 149 -4.083928 6 C s
43 -2.957678 2 C py 91 2.941451 4 C s
119 2.799341 5 C px 284 -2.706207 11 C s
64 -2.639811 3 C s 203 -2.520841 8 C s
Vector 380 Occ=0.000000D+00 E= 3.270359D+00
MO Center= 4.7D-01, -2.1D+00, 8.9D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -0.919216 11 C pz 387 -0.888193 15 C pz
252 0.863748 10 C pz 414 0.831819 16 C pz
441 -0.679547 17 C pz 333 0.666142 13 C pz
283 0.649635 11 C pz 256 -0.621667 10 C pz
260 0.583209 10 C pz 275 0.572523 11 C pz
Vector 381 Occ=0.000000D+00 E= 3.283618D+00
MO Center= 1.8D-01, -4.5D-01, 6.2D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.549032 7 C pz 171 0.467245 7 C pz
441 0.459402 17 C pz 152 -0.378686 6 C pz
144 0.355369 6 C pz 206 -0.348798 8 C pz
451 0.340302 17 C d -1 252 -0.323484 10 C pz
314 0.317206 12 O pz 424 -0.305968 16 C d -1
Vector 382 Occ=0.000000D+00 E= 3.309100D+00
MO Center= 3.0D-01, -1.6D+00, 1.3D-04, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 0.440462 10 C pz 252 0.424563 10 C pz
279 0.425510 11 C pz 424 -0.385890 16 C d -1
399 -0.376270 15 C d 1 453 0.372396 17 C d 1
449 -0.326215 17 C pz 426 0.322921 16 C d 1
404 0.300382 15 C d 1 248 -0.274959 10 C pz
Vector 383 Occ=0.000000D+00 E= 3.336079D+00
MO Center= 4.8D-01, 2.7D+00, 6.3D-05, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.860043 4 C s 151 -2.291070 6 C py
392 2.067751 15 C s 280 1.894141 11 C s
254 -1.876240 10 C px 281 -1.740775 11 C px
199 1.625981 8 C s 420 -1.586865 16 C px
172 -1.545133 7 C s 446 -1.505486 17 C s
Vector 384 Occ=0.000000D+00 E= 3.359814D+00
MO Center= -4.5D-02, 7.3D-01, 6.6D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 5.299551 4 C s 145 4.489359 6 C s
172 -3.647398 7 C s 173 -3.141517 7 C px
146 -2.471764 6 C px 201 -2.419041 8 C py
95 2.225618 4 C s 118 -2.218635 5 C s
119 2.208566 5 C px 388 -2.213953 15 C s
Vector 385 Occ=0.000000D+00 E= 3.388728D+00
MO Center= 1.9D-01, -2.4D-01, 5.0D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 5.321031 4 C s 254 -3.950147 10 C px
201 3.315614 8 C py 280 2.842134 11 C s
309 -2.582710 12 O py 41 -2.550761 2 C s
173 2.378995 7 C px 149 -2.186432 6 C s
69 -2.150044 3 C px 442 -2.025243 17 C s
Vector 386 Occ=0.000000D+00 E= 3.394328D+00
MO Center= 2.6D-01, 9.6D-01, 8.4D-05, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 4.370666 8 C s 173 3.342983 7 C px
338 3.055579 13 C s 419 -2.993104 16 C s
118 -2.778890 5 C s 145 -2.792265 6 C s
64 2.627086 3 C s 415 2.225705 16 C s
39 -2.056996 2 C py 254 2.066133 10 C px
Vector 387 Occ=0.000000D+00 E= 3.403968D+00
MO Center= 4.3D-01, 2.5D+00, -4.2D-05, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.468119 5 C d 1 78 -0.461887 3 C d -1
134 -0.424118 5 C d 1 48 0.421051 2 C d 1
73 0.398750 3 C d -1 100 -0.399237 4 C d -1
105 0.396941 4 C d -1 46 -0.296874 2 C d -1
127 0.288704 5 C d -1 102 -0.275314 4 C d 1
Vector 388 Occ=0.000000D+00 E= 3.409861D+00
MO Center= 6.4D-01, 5.2D-01, 5.1D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 5.709830 7 C s 91 -4.424074 4 C s
254 2.963839 10 C px 201 -2.580193 8 C py
95 2.533392 4 C s 281 2.534090 11 C px
258 2.451497 10 C px 442 2.442010 17 C s
508 2.159250 21 H s 122 2.136543 5 C s
Vector 389 Occ=0.000000D+00 E= 3.436316D+00
MO Center= 4.4D-01, -1.2D-01, 2.0D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 4.868476 7 C s 199 -4.443873 8 C s
91 -3.582007 4 C s 253 3.517542 10 C s
95 3.226899 4 C s 37 3.076670 2 C s
146 2.928012 6 C px 151 -2.602069 6 C py
200 -2.323044 8 C px 64 -2.233727 3 C s
Vector 390 Occ=0.000000D+00 E= 3.437851D+00
MO Center= 3.3D-01, 1.5D+00, -9.0D-05, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.467121 6 C d -1 75 0.457684 3 C d 1
80 -0.384149 3 C d 1 40 0.380548 2 C pz
175 -0.363277 7 C pz 102 -0.330077 4 C d 1
181 0.320165 7 C d -1 53 0.312277 2 C d 1
48 -0.308085 2 C d 1 107 0.304121 4 C d 1
Vector 391 Occ=0.000000D+00 E= 3.455190D+00
MO Center= -2.8D-01, 6.2D-01, 1.3D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.569512 8 C d -1 156 -0.397962 6 C d 1
46 0.378830 2 C d -1 73 -0.359045 3 C d -1
51 -0.356028 2 C d -1 161 0.307516 6 C d 1
175 -0.305908 7 C pz 213 -0.289668 8 C d -1
424 -0.285813 16 C d -1 78 0.258183 3 C d -1
Vector 392 Occ=0.000000D+00 E= 3.456427D+00
MO Center= 4.7D-01, 2.6D-01, -2.4D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.285817 8 C s 95 3.480063 4 C s
172 -3.424043 7 C s 174 3.143458 7 C py
145 3.123626 6 C s 334 -3.018091 13 C s
254 2.977607 10 C px 415 2.748151 16 C s
151 -2.298150 6 C py 259 -2.158188 10 C py
Vector 393 Occ=0.000000D+00 E= 3.462282D+00
MO Center= 5.8D-01, -1.4D+00, 6.4D-05, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.977549 7 C s 257 -3.748071 10 C s
388 3.104787 15 C s 415 2.991006 16 C s
253 -2.722199 10 C s 68 -2.704869 3 C s
122 2.627849 5 C s 528 -2.629878 23 H s
177 -2.406225 7 C px 258 2.318001 10 C px
Vector 394 Occ=0.000000D+00 E= 3.472052D+00
MO Center= -6.8D-02, 6.3D-01, -1.2D-05, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.633901 8 C d 1 148 -0.498144 6 C pz
260 0.374011 10 C pz 127 0.341139 5 C d -1
129 -0.330249 5 C d 1 159 0.296698 6 C d -1
287 -0.295312 11 C pz 48 -0.288274 2 C d 1
154 -0.271903 6 C d -1 215 -0.272163 8 C d 1
Vector 395 Occ=0.000000D+00 E= 3.485629D+00
MO Center= 5.0D-01, -4.5D-01, 5.0D-05, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 6.521718 10 C s 280 -5.064186 11 C s
334 -4.527249 13 C s 95 -4.383503 4 C s
118 4.386970 5 C s 254 4.051117 10 C px
199 -4.010207 8 C s 281 3.830490 11 C px
173 -3.597467 7 C px 146 -3.543623 6 C px
Vector 396 Occ=0.000000D+00 E= 3.494099D+00
MO Center= 6.9D-01, -2.5D+00, 1.1D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.527603 13 C d 1 453 0.528629 17 C d 1
397 0.516044 15 C d -1 402 -0.490095 15 C d -1
343 -0.393710 13 C d -1 458 -0.372963 17 C d 1
429 0.368227 16 C d -1 424 -0.329112 16 C d -1
256 0.299016 10 C pz 287 -0.291067 11 C pz
Vector 397 Occ=0.000000D+00 E= 3.495177D+00
MO Center= 6.6D-01, 2.7D+00, 3.7D-05, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 -3.187270 10 C s 118 3.104759 5 C s
70 -2.773293 3 C py 64 -2.388357 3 C s
281 -2.137240 11 C px 334 2.094287 13 C s
123 1.909840 5 C px 340 -1.902513 13 C py
499 1.836037 20 H s 419 -1.737998 16 C s
Vector 398 Occ=0.000000D+00 E= 3.504316D+00
MO Center= 6.2D-01, 2.1D+00, -5.4D-06, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 3.601881 7 C px 392 2.804535 15 C s
95 2.759107 4 C s 415 -2.675171 16 C s
43 -2.607745 2 C py 118 -2.434853 5 C s
205 -2.351487 8 C py 66 2.272195 3 C py
37 2.244725 2 C s 200 -2.157672 8 C px
Vector 399 Occ=0.000000D+00 E= 3.510873D+00
MO Center= 2.0D-02, -1.8D-01, 3.8D-05, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.418808 10 C d -1 399 0.411463 15 C d 1
48 -0.378108 2 C d 1 53 0.372883 2 C d 1
426 -0.355180 16 C d 1 46 -0.345976 2 C d -1
431 0.346169 16 C d 1 102 -0.343966 4 C d 1
445 -0.304936 17 C pz 337 -0.301277 13 C pz
Vector 400 Occ=0.000000D+00 E= 3.525157D+00
MO Center= 1.5D-01, -8.4D-01, 6.7D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 -3.278165 17 C s 64 -3.228168 3 C s
37 3.039022 2 C s 394 -3.015115 15 C py
10 -2.184651 1 O s 151 -2.037119 6 C py
421 2.042221 16 C py 95 1.907021 4 C s
145 1.827097 6 C s 469 1.821255 18 O s
Vector 401 Occ=0.000000D+00 E= 3.533592D+00
MO Center= -1.4D-02, -6.7D-01, 4.5D-06, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.863124 3 C s 122 -4.260136 5 C s
415 3.139615 16 C s 37 3.108478 2 C s
205 2.705768 8 C py 253 -2.624540 10 C s
10 -2.520230 1 O s 258 -2.474059 10 C px
421 -2.475717 16 C py 97 -2.453436 4 C py
Vector 402 Occ=0.000000D+00 E= 3.552047D+00
MO Center= 5.6D-01, 2.0D-01, -2.3D-05, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.530078 6 C d 1 148 0.399293 6 C pz
121 -0.394693 5 C pz 188 0.362151 7 C d 1
161 -0.354978 6 C d 1 343 -0.343987 13 C d -1
256 0.333903 10 C pz 291 0.323293 11 C d 1
202 -0.314714 8 C pz 183 -0.306376 7 C d 1
Vector 403 Occ=0.000000D+00 E= 3.564420D+00
MO Center= 6.8D-02, -2.1D-01, 6.1D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 3.531876 8 C px 199 -3.104138 8 C s
173 -3.051274 7 C px 145 3.035962 6 C s
95 2.855312 4 C s 230 2.758718 9 O s
442 2.664751 17 C s 149 -2.336215 6 C s
172 -2.303841 7 C s 226 2.247660 9 O s
Vector 404 Occ=0.000000D+00 E= 3.575446D+00
MO Center= 5.7D-01, -8.7D-01, -3.1D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.590208 7 C pz 283 0.529113 11 C pz
289 -0.489525 11 C d -1 179 -0.476809 7 C pz
264 -0.421428 10 C d 1 294 0.405080 11 C d -1
287 -0.360592 11 C pz 348 -0.361363 13 C d -1
418 0.357199 16 C pz 269 0.352362 10 C d 1
Vector 405 Occ=0.000000D+00 E= 3.577345D+00
MO Center= 3.5D-01, 4.9D-01, 7.9D-05, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 5.962471 6 C s 280 4.433115 11 C s
95 3.845796 4 C s 388 -3.643275 15 C s
172 -3.477963 7 C s 254 -3.486719 10 C px
118 -3.446455 5 C s 307 -3.138805 12 O s
119 2.972401 5 C px 281 -2.909237 11 C px
Vector 406 Occ=0.000000D+00 E= 3.588738D+00
MO Center= 5.8D-01, -1.7D+00, 1.1D-04, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 5.508272 4 C s 442 3.807087 17 C s
145 3.473062 6 C s 286 3.428343 11 C py
149 -3.273824 6 C s 253 -3.110909 10 C s
172 -2.263737 7 C s 96 -2.216163 4 C px
311 -2.126054 12 O s 419 2.048369 16 C s
Vector 407 Occ=0.000000D+00 E= 3.602766D+00
MO Center= -9.2D-02, 2.6D-01, 2.1D-05, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.878511 7 C pz 179 -0.859725 7 C pz
260 0.787700 10 C pz 213 -0.734029 8 C d -1
208 0.708238 8 C d -1 256 -0.640957 10 C pz
152 0.577182 6 C pz 291 -0.550830 11 C d 1
287 -0.484998 11 C pz 148 -0.468839 6 C pz
Vector 408 Occ=0.000000D+00 E= 3.623529D+00
MO Center= -4.9D-01, -3.2D-01, 6.9D-05, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 1.037669 10 C pz 202 -0.598193 8 C pz
210 -0.562579 8 C d 1 260 -0.551047 10 C pz
175 0.548247 7 C pz 451 0.537467 17 C d -1
215 0.508508 8 C d 1 456 -0.486142 17 C d -1
283 -0.381350 11 C pz 48 -0.369632 2 C d 1
Vector 409 Occ=0.000000D+00 E= 3.631741D+00
MO Center= 3.7D-01, 4.5D-02, 1.0D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 4.129476 8 C py 68 3.746193 3 C s
118 3.681111 5 C s 257 3.481429 10 C s
176 -3.373341 7 C s 122 -3.082126 5 C s
258 -2.907293 10 C px 172 -2.853319 7 C s
254 2.814996 10 C px 37 2.766202 2 C s
Vector 410 Occ=0.000000D+00 E= 3.636558D+00
MO Center= 3.8D-01, 1.1D+00, 4.9D-05, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 4.981186 5 C s 64 -4.248298 3 C s
253 -3.342810 10 C s 37 3.252288 2 C s
172 -3.253168 7 C s 199 3.105598 8 C s
38 2.402639 2 C px 91 -2.393948 4 C s
442 2.349999 17 C s 119 -1.751487 5 C px
Vector 411 Occ=0.000000D+00 E= 3.652061D+00
MO Center= 6.6D-01, 6.0D-01, 7.5D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 5.632637 6 C s 118 -4.396100 5 C s
415 -4.026107 16 C s 147 3.801517 6 C py
64 3.431542 3 C s 280 -3.442451 11 C s
388 3.358882 15 C s 178 -3.235163 7 C py
174 -2.627615 7 C py 443 2.628352 17 C px
Vector 412 Occ=0.000000D+00 E= 3.656926D+00
MO Center= 7.3D-01, 9.7D-01, -2.3D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.611250 6 C d -1 154 -0.537890 6 C d -1
67 0.479495 3 C pz 80 -0.464979 3 C d 1
283 0.463114 11 C pz 75 0.429359 3 C d 1
121 -0.422694 5 C pz 53 0.387692 2 C d 1
179 -0.389002 7 C pz 345 0.386399 13 C d 1
Vector 413 Occ=0.000000D+00 E= 3.673403D+00
MO Center= 6.3D-01, 1.5D+00, 2.2D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 8.162805 4 C s 118 -7.765648 5 C s
95 -5.496992 4 C s 64 -4.751166 3 C s
172 4.261303 7 C s 280 2.974660 11 C s
254 -2.952522 10 C px 284 2.541892 11 C s
158 -2.364327 6 C d -2 185 -2.338266 7 C d -2
Vector 414 Occ=0.000000D+00 E= 3.678414D+00
MO Center= 3.8D-01, 2.7D+00, 3.5D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.612107 4 C pz 127 0.581867 5 C d -1
132 -0.570657 5 C d -1 51 -0.516811 2 C d -1
46 0.460292 2 C d -1 121 -0.449536 5 C pz
53 0.424117 2 C d 1 48 -0.390370 2 C d 1
105 -0.392199 4 C d -1 100 0.382348 4 C d -1
Vector 415 Occ=0.000000D+00 E= 3.694274D+00
MO Center= 1.6D-01, -3.3D-01, 3.7D-05, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 -7.613716 11 C s 199 7.113649 8 C s
145 -5.524972 6 C s 174 5.179975 7 C py
415 -4.650885 16 C s 173 4.022291 7 C px
38 -3.459381 2 C px 282 3.471944 11 C py
334 3.431376 13 C s 255 -3.382594 10 C py
Vector 416 Occ=0.000000D+00 E= 3.703667D+00
MO Center= 5.6D-01, -6.7D-01, 2.6D-05, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.587147 13 C d -1 391 0.553949 15 C pz
343 -0.526496 13 C d -1 107 -0.443663 4 C d 1
186 -0.445805 7 C d -1 215 0.444688 8 C d 1
94 -0.426208 4 C pz 148 -0.410224 6 C pz
402 0.405283 15 C d -1 260 0.387766 10 C pz
Vector 417 Occ=0.000000D+00 E= 3.717420D+00
MO Center= 4.5D-01, -2.2D-01, 3.5D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.602209 4 C pz 67 0.598894 3 C pz
175 0.553766 7 C pz 148 -0.514141 6 C pz
287 -0.495632 11 C pz 121 0.485744 5 C pz
134 0.433738 5 C d 1 107 -0.423122 4 C d 1
105 0.392287 4 C d -1 78 -0.389397 3 C d -1
Vector 418 Occ=0.000000D+00 E= 3.729085D+00
MO Center= 2.5D-01, 1.1D+00, 5.9D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.570372 3 C d -1 105 -0.564257 4 C d -1
40 0.511485 2 C pz 188 -0.508196 7 C d 1
152 0.453939 6 C pz 179 -0.455224 7 C pz
418 -0.447794 16 C pz 100 0.440589 4 C d -1
73 -0.428459 3 C d -1 183 0.428589 7 C d 1
Vector 419 Occ=0.000000D+00 E= 3.736983D+00
MO Center= 1.4D-01, 7.7D-01, 2.9D-05, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 -8.700969 7 C py 37 8.518178 2 C s
64 -5.940191 3 C s 199 -5.663634 8 C s
38 4.658042 2 C px 147 3.738466 6 C py
200 -3.755852 8 C px 388 2.764983 15 C s
442 -2.458774 17 C s 254 -2.374515 10 C px
Vector 420 Occ=0.000000D+00 E= 3.744012D+00
MO Center= 1.3D-01, -6.9D-01, 6.2D-05, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 7.181096 17 C s 145 6.567822 6 C s
37 -5.172444 2 C s 255 4.943471 10 C py
415 -4.277212 16 C s 173 -3.562765 7 C px
443 3.541912 17 C px 253 -3.428091 10 C s
334 3.331557 13 C s 172 -2.396772 7 C s
Vector 421 Occ=0.000000D+00 E= 3.751222D+00
MO Center= 2.4D-01, -3.2D-01, 1.2D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 -0.541319 11 C d -1 289 0.503862 11 C d -1
350 -0.498081 13 C d 1 154 0.411247 6 C d -1
458 0.408734 17 C d 1 345 0.380425 13 C d 1
159 -0.371510 6 C d -1 445 -0.352529 17 C pz
456 -0.350606 17 C d -1 186 -0.345826 7 C d -1
Vector 422 Occ=0.000000D+00 E= 3.754386D+00
MO Center= 2.1D-01, -1.3D-01, 2.0D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 4.106793 10 C s 91 3.726404 4 C s
151 3.301601 6 C py 286 3.256443 11 C py
257 3.177014 10 C s 446 3.159754 17 C s
176 -2.993008 7 C s 443 -2.958390 17 C px
118 -2.842863 5 C s 205 2.672990 8 C py
Vector 423 Occ=0.000000D+00 E= 3.755870D+00
MO Center= 2.2D-01, -1.6D+00, 5.3D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.757452 8 C d 1 267 0.751746 10 C d -1
391 -0.696313 15 C pz 256 0.674891 10 C pz
404 -0.620603 15 C d 1 202 -0.604939 8 C pz
418 0.567028 16 C pz 262 -0.550528 10 C d -1
431 -0.545594 16 C d 1 350 0.540893 13 C d 1
Vector 424 Occ=0.000000D+00 E= 3.767683D+00
MO Center= 3.8D-01, -4.0D-01, 6.3D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 8.316926 10 C py 442 6.598046 17 C s
199 -5.489625 8 C s 334 -5.477677 13 C s
282 -4.828596 11 C py 200 -4.763795 8 C px
172 4.633166 7 C s 281 3.804635 11 C px
335 3.121284 13 C px 64 2.905602 3 C s
Vector 425 Occ=0.000000D+00 E= 3.785253D+00
MO Center= 7.8D-02, -1.5D+00, 1.3D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 0.683428 16 C d -1 445 -0.634524 17 C pz
402 -0.607298 15 C d -1 269 0.599936 10 C d 1
287 -0.581309 11 C pz 213 0.549171 8 C d -1
418 0.516677 16 C pz 260 0.513484 10 C pz
424 -0.505217 16 C d -1 264 -0.452605 10 C d 1
Vector 426 Occ=0.000000D+00 E= 3.790432D+00
MO Center= 3.7D-01, 1.2D+00, 5.9D-06, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 6.382643 5 C s 145 -5.511225 6 C s
257 -5.156390 10 C s 176 4.973447 7 C s
151 -4.935861 6 C py 199 -4.606113 8 C s
286 -4.079120 11 C py 307 2.980401 12 O s
446 -2.955674 17 C s 120 -2.828018 5 C py
Vector 427 Occ=0.000000D+00 E= 3.798340D+00
MO Center= 2.0D-01, -7.3D-01, 1.1D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 4.286619 11 C s 145 -3.660570 6 C s
37 3.578174 2 C s 172 -3.346613 7 C s
173 2.913138 7 C px 253 2.915958 10 C s
281 2.715375 11 C px 336 -2.593401 13 C py
388 -2.575742 15 C s 334 -2.518330 13 C s
Vector 428 Occ=0.000000D+00 E= 3.839185D+00
MO Center= 3.3D-01, -3.7D-01, -3.4D-05, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 7.172501 10 C s 415 -5.741384 16 C s
281 4.980510 11 C px 255 4.306484 10 C py
282 -4.211486 11 C py 442 3.956206 17 C s
118 3.679104 5 C s 254 3.103140 10 C px
146 -2.984517 6 C px 173 -2.883405 7 C px
Vector 429 Occ=0.000000D+00 E= 3.843282D+00
MO Center= -1.4D-01, 1.3D+00, 1.9D-05, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.408174 7 C d -1 159 -0.994594 6 C d -1
53 0.974421 2 C d 1 134 0.760485 5 C d 1
40 -0.744140 2 C pz 148 -0.741310 6 C pz
67 0.719040 3 C pz 181 -0.714503 7 C d -1
121 0.666351 5 C pz 267 -0.662102 10 C d -1
Vector 430 Occ=0.000000D+00 E= 3.852819D+00
MO Center= -1.8D-01, 6.0D-02, 3.0D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 6.360468 17 C s 280 -5.233100 11 C s
255 4.988132 10 C py 145 -4.261940 6 C s
37 3.966266 2 C s 199 -3.652231 8 C s
38 2.878520 2 C px 443 2.806453 17 C px
200 -2.646415 8 C px 151 2.615624 6 C py
Vector 431 Occ=0.000000D+00 E= 3.860075D+00
MO Center= -9.7D-01, 2.5D+00, -1.5D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.842812 6 C d 1 493 -0.827130 19 H pz
188 0.815316 7 C d 1 287 0.694868 11 C pz
260 -0.605681 10 C pz 132 -0.599001 5 C d -1
152 -0.537912 6 C pz 496 0.484236 19 H pz
183 -0.464921 7 C d 1 156 -0.421689 6 C d 1
Vector 432 Occ=0.000000D+00 E= 3.866235D+00
MO Center= 5.6D-01, -8.0D-02, 9.5D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 5.976668 6 C s 388 5.670757 15 C s
64 3.612848 3 C s 172 -3.608437 7 C s
254 3.346777 10 C px 173 -3.314943 7 C px
68 -3.241314 3 C s 334 -2.911334 13 C s
91 -2.780105 4 C s 95 2.779751 4 C s
Vector 433 Occ=0.000000D+00 E= 3.887527D+00
MO Center= 7.2D-01, -2.7D-01, -2.1D-05, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.509386 7 C s 257 -4.207028 10 C s
419 4.176736 16 C s 334 3.951966 13 C s
68 -3.893475 3 C s 338 -3.723728 13 C s
388 -3.444622 15 C s 122 3.416676 5 C s
390 -2.984953 15 C py 392 -2.960224 15 C s
Vector 434 Occ=0.000000D+00 E= 3.889736D+00
MO Center= -6.7D-01, -2.0D+00, 5.0D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 1.038831 10 C d 1 296 0.861324 11 C d 1
458 -0.699589 17 C d 1 283 0.680852 11 C pz
553 -0.676405 25 H pz 256 -0.658479 10 C pz
152 0.654722 6 C pz 264 -0.579522 10 C d 1
179 -0.549162 7 C pz 267 0.551452 10 C d -1
Vector 435 Occ=0.000000D+00 E= 3.898683D+00
MO Center= -2.7D-01, -1.7D+00, 3.0D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 1.076216 10 C d -1 294 -0.858920 11 C d -1
350 -0.780833 13 C d 1 458 -0.752205 17 C d 1
404 0.687925 15 C d 1 418 -0.668308 16 C pz
391 0.610641 15 C pz 283 0.604386 11 C pz
337 -0.593521 13 C pz 431 0.585385 16 C d 1
Vector 436 Occ=0.000000D+00 E= 3.928701D+00
MO Center= 2.9D-01, -7.7D-01, 7.3D-05, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 6.356957 13 C s 280 -5.274808 11 C s
174 -5.197117 7 C py 147 4.644053 6 C py
307 4.085368 12 O s 255 -4.062813 10 C py
388 -3.088640 15 C s 172 2.951194 7 C s
281 -2.839631 11 C px 282 2.772909 11 C py
Vector 437 Occ=0.000000D+00 E= 3.943510D+00
MO Center= -1.3D+00, 2.1D+00, 1.2D-04, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.005454 2 C d -1 188 0.998854 7 C d 1
493 0.798922 19 H pz 161 0.769008 6 C d 1
186 0.602579 7 C d -1 132 -0.558173 5 C d -1
215 -0.485314 8 C d 1 496 -0.482817 19 H pz
80 -0.470852 3 C d 1 183 -0.460969 7 C d 1
Vector 438 Occ=0.000000D+00 E= 3.948702D+00
MO Center= -2.9D-01, -6.3D-01, 9.1D-05, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 7.454804 6 C s 254 7.345929 10 C px
201 -7.270681 8 C py 173 -6.254264 7 C px
174 -5.589066 7 C py 280 -5.361389 11 C s
255 -4.862822 10 C py 257 -4.163374 10 C s
281 4.136625 11 C px 176 4.078535 7 C s
Vector 439 Occ=0.000000D+00 E= 3.983753D+00
MO Center= 7.1D-02, -3.5D-01, 2.7D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 6.103322 16 C s 199 5.841536 8 C s
442 -5.812892 17 C s 280 -5.247835 11 C s
334 4.346883 13 C s 172 -4.215908 7 C s
417 3.523769 16 C py 37 -3.426869 2 C s
443 -3.097749 17 C px 388 -2.933371 15 C s
Vector 440 Occ=0.000000D+00 E= 3.986018D+00
MO Center= -8.5D-01, -2.0D+00, 4.0D-04, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
456 -1.058782 17 C d -1 269 1.036089 10 C d 1
296 0.845547 11 C d 1 553 0.737320 25 H pz
267 -0.645282 10 C d -1 431 -0.610914 16 C d 1
348 0.605760 13 C d -1 451 0.473313 17 C d -1
264 -0.460395 10 C d 1 556 -0.443010 25 H pz
Vector 441 Occ=0.000000D+00 E= 4.005314D+00
MO Center= 3.1D-01, 1.9D+00, -1.3D-05, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 9.426878 2 C s 172 -8.234554 7 C s
64 -8.101429 3 C s 118 -7.703228 5 C s
91 7.167643 4 C s 145 6.918100 6 C s
442 -4.396713 17 C s 66 4.307129 3 C py
119 4.168678 5 C px 174 -4.147852 7 C py
Vector 442 Occ=0.000000D+00 E= 4.027210D+00
MO Center= 1.9D-01, -5.9D-01, 9.2D-05, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 8.712852 13 C s 253 8.369426 10 C s
442 -7.947668 17 C s 388 -6.717411 15 C s
280 -6.268326 11 C s 255 -5.848913 10 C py
415 5.555004 16 C s 282 4.755178 11 C py
172 3.975651 7 C s 174 -3.871622 7 C py
Vector 443 Occ=0.000000D+00 E= 4.046254D+00
MO Center= 5.4D-02, 1.6D+00, 8.5D-05, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 5.385088 8 C s 39 -4.379913 2 C py
173 3.609630 7 C px 146 3.483873 6 C px
253 -3.466711 10 C s 255 -3.090434 10 C py
307 -2.957113 12 O s 419 -2.805119 16 C s
95 2.701105 4 C s 280 2.649589 11 C s
Vector 444 Occ=0.000000D+00 E= 4.047608D+00
MO Center= 8.2D-01, 4.2D+00, 8.6D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.833433 21 H pz 503 0.692806 20 H pz
516 -0.675560 21 H pz 506 -0.563086 20 H pz
523 0.381813 22 H pz 260 -0.347510 10 C pz
100 -0.340961 4 C d -1 152 -0.317052 6 C pz
287 0.313942 11 C pz 73 -0.288999 3 C d -1
Vector 445 Occ=0.000000D+00 E= 4.072694D+00
MO Center= -1.1D-02, 6.4D-01, 3.9D-06, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 4.853751 6 C s 37 4.133426 2 C s
174 -3.860041 7 C py 172 -3.673482 7 C s
95 -3.283256 4 C s 255 2.835657 10 C py
442 2.835484 17 C s 199 -2.806880 8 C s
281 2.755804 11 C px 444 2.728271 17 C py
Vector 446 Occ=0.000000D+00 E= 4.087216D+00
MO Center= 5.3D-01, 3.9D+00, 6.3D-05, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
503 0.858739 20 H pz 506 -0.792072 20 H pz
523 -0.591402 22 H pz 526 0.516729 22 H pz
513 -0.443479 21 H pz 78 0.426311 3 C d -1
516 0.405062 21 H pz 67 0.376933 3 C pz
73 -0.366576 3 C d -1 129 -0.330769 5 C d 1
Vector 447 Occ=0.000000D+00 E= 4.095007D+00
MO Center= -7.4D-01, 2.5D+00, -6.3D-06, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 10.278722 7 C s 64 9.489408 3 C s
145 -8.735109 6 C s 91 -8.357977 4 C s
118 6.552892 5 C s 37 -6.436866 2 C s
173 5.095151 7 C px 146 3.943174 6 C px
119 -3.851585 5 C px 38 -3.534355 2 C px
Vector 448 Occ=0.000000D+00 E= 4.096154D+00
MO Center= 6.9D-02, -4.2D+00, 1.9D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
543 0.998257 24 H pz 546 -0.849795 24 H pz
533 0.556371 23 H pz 424 0.436621 16 C d -1
536 -0.428872 23 H pz 429 -0.423056 16 C d -1
179 -0.323593 7 C pz 418 0.312048 16 C pz
449 -0.305257 17 C pz 206 0.275539 8 C pz
Vector 449 Occ=0.000000D+00 E= 4.097402D+00
MO Center= -5.0D-01, -1.2D+00, 3.9D-04, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 5.321354 16 C s 253 4.779398 10 C s
442 -4.345054 17 C s 388 -3.794560 15 C s
443 -3.084788 17 C px 95 2.719619 4 C s
91 2.580465 4 C s 254 2.465311 10 C px
255 -2.416714 10 C py 64 -2.263645 3 C s
Vector 450 Occ=0.000000D+00 E= 4.120340D+00
MO Center= 2.0D+00, 3.2D+00, 1.9D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
523 0.917093 22 H pz 526 -0.851053 22 H pz
513 -0.655123 21 H pz 516 0.651083 21 H pz
152 -0.607950 6 C pz 179 0.602074 7 C pz
121 0.560095 5 C pz 94 -0.495605 4 C pz
134 -0.464294 5 C d 1 44 -0.402155 2 C pz
Vector 451 Occ=0.000000D+00 E= 4.124478D+00
MO Center= 2.2D-01, -2.2D-01, 5.6D-06, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 4.294087 13 C s 118 4.234721 5 C s
173 -3.789355 7 C px 146 -3.708684 6 C px
388 -3.564905 15 C s 172 -3.123856 7 C s
415 2.624845 16 C s 91 -2.591638 4 C s
253 -2.427966 10 C s 419 -2.437183 16 C s
Vector 452 Occ=0.000000D+00 E= 4.148053D+00
MO Center= 2.1D-01, -6.3D-01, 5.5D-05, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.244761 11 C px 280 -6.067000 11 C s
254 5.973733 10 C px 145 5.413290 6 C s
253 5.074499 10 C s 151 4.248376 6 C py
201 -4.168663 8 C py 173 -3.875990 7 C px
146 -3.653425 6 C px 95 -3.407828 4 C s
Vector 453 Occ=0.000000D+00 E= 4.154682D+00
MO Center= 1.2D+00, -4.1D+00, 1.1D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 1.014205 23 H pz 536 -0.925949 23 H pz
260 -0.609574 10 C pz 543 -0.576967 24 H pz
391 0.566150 15 C pz 546 0.560734 24 H pz
287 0.556727 11 C pz 341 -0.496562 13 C pz
418 -0.465165 16 C pz 449 0.453719 17 C pz
Vector 454 Occ=0.000000D+00 E= 4.174912D+00
MO Center= 1.2D-02, 2.7D-01, 9.8D-05, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 8.827514 11 C s 172 -6.711731 7 C s
253 -6.158010 10 C s 37 5.298562 2 C s
254 -4.935233 10 C px 281 -4.324841 11 C px
415 -4.267322 16 C s 388 3.686982 15 C s
335 3.254164 13 C px 334 -3.170190 13 C s
Vector 455 Occ=0.000000D+00 E= 4.181320D+00
MO Center= -1.8D-01, 3.1D-02, 6.1D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 -7.358492 11 C s 253 7.272238 10 C s
200 -5.303182 8 C px 254 4.800985 10 C px
199 -4.061014 8 C s 281 3.802757 11 C px
255 3.756004 10 C py 415 3.764281 16 C s
95 -3.410374 4 C s 388 -3.400435 15 C s
Vector 456 Occ=0.000000D+00 E= 4.202987D+00
MO Center= -3.7D-01, -5.5D-01, 1.2D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 -4.789577 17 C s 253 4.406246 10 C s
415 3.350232 16 C s 281 2.981020 11 C px
37 2.851522 2 C s 388 -2.855009 15 C s
91 2.826350 4 C s 64 -2.703379 3 C s
417 2.620322 16 C py 280 -2.555829 11 C s
Vector 457 Occ=0.000000D+00 E= 4.219453D+00
MO Center= 8.7D-02, 3.9D-01, 3.3D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 7.113138 11 C s 253 -5.471899 10 C s
334 -4.938761 13 C s 419 -4.549519 16 C s
254 -3.983646 10 C px 205 3.845065 8 C py
388 3.820406 15 C s 37 3.619239 2 C s
415 -3.550976 16 C s 258 -3.515288 10 C px
Vector 458 Occ=0.000000D+00 E= 4.242531D+00
MO Center= -2.1D-01, 7.8D-01, 1.9D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 12.817869 7 C s 145 -11.294284 6 C s
37 -6.419411 2 C s 118 6.141088 5 C s
91 -5.439239 4 C s 199 -5.144014 8 C s
64 4.743601 3 C s 253 4.635182 10 C s
442 -3.434099 17 C s 173 3.255548 7 C px
Vector 459 Occ=0.000000D+00 E= 4.253005D+00
MO Center= -7.1D-01, -1.3D+00, 4.5D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 4.242629 17 C s 199 -3.485331 8 C s
255 2.518996 10 C py 254 -2.481401 10 C px
253 -2.381402 10 C s 282 -2.251259 11 C py
334 -2.228371 13 C s 388 2.193858 15 C s
390 1.885728 15 C py 417 -1.888873 16 C py
Vector 460 Occ=0.000000D+00 E= 4.300493D+00
MO Center= 5.2D-01, -5.7D-01, 4.0D-05, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 6.117242 5 C s 145 -5.181252 6 C s
334 -4.833992 13 C s 91 -4.757432 4 C s
280 4.304167 11 C s 172 3.880369 7 C s
205 3.454730 8 C py 388 3.468705 15 C s
258 -3.241220 10 C px 95 -2.846838 4 C s
Vector 461 Occ=0.000000D+00 E= 4.327929D+00
MO Center= -1.2D-02, 2.9D-01, 1.3D-06, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 5.176730 10 C s 442 -4.510296 17 C s
199 -4.383511 8 C s 280 -3.880741 11 C s
334 3.840134 13 C s 118 -3.555497 5 C s
205 -3.354949 8 C py 255 -2.991578 10 C py
91 2.710573 4 C s 388 -2.696294 15 C s
Vector 462 Occ=0.000000D+00 E= 4.344492D+00
MO Center= -1.1D+00, 2.2D+00, 1.8D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 6.433760 7 C s 199 -5.200689 8 C s
95 4.675328 4 C s 118 4.520598 5 C s
145 -3.799433 6 C s 69 -3.039977 3 C px
37 -2.684761 2 C s 415 -2.650143 16 C s
442 2.643385 17 C s 255 2.513083 10 C py
Vector 463 Occ=0.000000D+00 E= 4.351233D+00
MO Center= -6.8D-01, -3.9D-01, 1.7D-04, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 11.998740 10 C s 442 -8.360644 17 C s
280 -7.413490 11 C s 172 -6.149174 7 C s
37 3.946270 2 C s 334 3.652956 13 C s
178 -3.594896 7 C py 145 3.542745 6 C s
415 3.415769 16 C s 68 -3.240647 3 C s
Vector 464 Occ=0.000000D+00 E= 4.365884D+00
MO Center= -2.7D-01, -6.9D-02, 2.1D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.642396 2 C s 307 4.206929 12 O s
281 -4.021794 11 C px 280 -2.930176 11 C s
334 2.702367 13 C s 254 -2.673043 10 C px
286 -2.284006 11 C py 444 -2.171565 17 C py
469 -2.167655 18 O s 64 -2.056761 3 C s
Vector 465 Occ=0.000000D+00 E= 4.389896D+00
MO Center= 2.2D-01, -2.4D-01, 3.4D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.621289 3 C s 415 -4.500324 16 C s
118 4.132545 5 C s 37 -3.412931 2 C s
91 -3.292649 4 C s 95 3.298248 4 C s
147 -2.881989 6 C py 145 -2.858585 6 C s
420 -2.813722 16 C px 120 -2.675093 5 C py
Vector 466 Occ=0.000000D+00 E= 4.400486D+00
MO Center= -3.2D-01, 5.3D-01, 1.7D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -3.695838 3 C s 95 3.678559 4 C s
64 3.481928 3 C s 120 -3.030635 5 C py
122 3.035358 5 C s 199 2.649930 8 C s
146 -2.562320 6 C px 258 2.560208 10 C px
174 2.357783 7 C py 145 -2.310587 6 C s
Vector 467 Occ=0.000000D+00 E= 4.423088D+00
MO Center= -4.8D-02, 1.7D+00, 1.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 6.997376 10 C s 118 -6.133341 5 C s
37 5.296832 2 C s 64 -4.906199 3 C s
91 4.865039 4 C s 442 -4.577307 17 C s
145 4.227255 6 C s 39 4.079317 2 C py
120 -3.965114 5 C py 65 3.634916 3 C px
Vector 468 Occ=0.000000D+00 E= 4.442920D+00
MO Center= 1.3D-01, -8.9D-01, 1.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.719954 6 C px 173 3.170867 7 C px
174 -2.663248 7 C py 254 -2.424585 10 C px
37 2.375312 2 C s 39 -2.297102 2 C py
336 -2.157804 13 C py 201 2.146195 8 C py
338 -2.060846 13 C s 95 -2.044076 4 C s
Vector 469 Occ=0.000000D+00 E= 4.463672D+00
MO Center= 3.7D-01, 1.6D+00, 1.6D-05, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 -5.735723 5 C s 39 5.253112 2 C py
145 5.188438 6 C s 68 -4.691817 3 C s
172 4.495303 7 C s 37 -4.356192 2 C s
173 -4.122730 7 C px 177 -3.828200 7 C px
122 3.577072 5 C s 253 -3.556146 10 C s
Vector 470 Occ=0.000000D+00 E= 4.483595D+00
MO Center= 2.8D-01, -1.6D+00, 1.2D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 5.421914 4 C s 416 -5.401366 16 C px
444 4.643665 17 C py 172 -4.271975 7 C s
336 -4.189389 13 C py 389 -4.121407 15 C px
118 -3.534219 5 C s 95 -3.260783 4 C s
254 3.221508 10 C px 281 3.232917 11 C px
Vector 471 Occ=0.000000D+00 E= 4.494190D+00
MO Center= 1.5D-01, -7.6D-01, 1.9D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 6.469826 16 C s 174 6.169003 7 C py
91 -5.784056 4 C s 444 5.668399 17 C py
39 5.306339 2 C py 95 5.328611 4 C s
37 -5.189180 2 C s 254 5.124450 10 C px
64 4.724707 3 C s 65 4.003523 3 C px
Vector 472 Occ=0.000000D+00 E= 4.505514D+00
MO Center= 3.4D-01, 5.9D-01, 1.7D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 6.603883 7 C px 146 6.039538 6 C px
120 5.394368 5 C py 281 -5.283894 11 C px
255 -5.237689 10 C py 254 -5.202884 10 C px
444 -5.041534 17 C py 39 -4.986029 2 C py
442 -4.665853 17 C s 280 4.641040 11 C s
Vector 473 Occ=0.000000D+00 E= 4.526848D+00
MO Center= 1.8D-02, -1.0D+00, 2.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 4.866679 17 C s 173 4.659621 7 C px
146 4.598693 6 C px 388 4.153076 15 C s
255 4.029404 10 C py 200 -3.959857 8 C px
444 3.934490 17 C py 174 -3.284407 7 C py
120 3.261406 5 C py 415 -3.183066 16 C s
Vector 474 Occ=0.000000D+00 E= 4.616394D+00
MO Center= 5.3D-01, -2.2D-01, 7.8D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 4.907338 15 C s 95 4.478694 4 C s
91 -3.404319 4 C s 185 -3.387926 7 C d -2
416 -2.628508 16 C px 149 -2.428591 6 C s
415 -2.423918 16 C s 54 2.368560 2 C d 2
150 -2.320999 6 C px 158 -2.297529 6 C d -2
Vector 475 Occ=0.000000D+00 E= 4.682079D+00
MO Center= 2.9D-01, 1.6D+00, -3.1D-05, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 4.927647 11 C s 415 -3.539924 16 C s
508 3.374935 21 H s 388 3.346932 15 C s
37 3.143669 2 C s 172 -3.148008 7 C s
145 3.007584 6 C s 253 -2.871932 10 C s
104 -2.770325 4 C d -2 254 -2.514841 10 C px
Vector 476 Occ=0.000000D+00 E= 4.703519D+00
MO Center= 4.1D-01, -1.3D+00, 6.9D-05, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 4.014064 6 C s 173 -3.763798 7 C px
146 -3.714277 6 C px 172 -3.488120 7 C s
280 2.905319 11 C s 415 -2.639973 16 C s
151 2.452436 6 C py 286 2.412593 11 C py
91 2.393826 4 C s 351 2.318795 13 C d 2
Vector 477 Occ=0.000000D+00 E= 4.821708D+00
MO Center= 5.7D-01, 9.2D-01, 5.4D-05, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 3.872500 10 C s 388 -3.833351 15 C s
307 -2.560015 12 O s 95 2.448170 4 C s
91 -2.430233 4 C s 280 -2.295684 11 C s
151 -2.277614 6 C py 172 2.232002 7 C s
281 2.139845 11 C px 97 -2.019013 4 C py
Vector 478 Occ=0.000000D+00 E= 4.859334D+00
MO Center= 1.8D-02, 2.1D+00, -6.9D-06, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.429018 3 C s 118 -3.254170 5 C s
498 -2.806887 20 H s 151 2.671671 6 C py
253 2.577690 10 C s 280 -2.369826 11 C s
286 2.193610 11 C py 257 2.099761 10 C s
178 2.053208 7 C py 176 -1.994973 7 C s
Vector 479 Occ=0.000000D+00 E= 4.895695D+00
MO Center= 1.7D-02, -1.9D+00, 1.7D-04, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 4.218838 16 C s 538 -3.143156 24 H s
307 2.861877 12 O s 432 -2.184347 16 C d 2
176 1.986674 7 C s 428 1.876916 16 C d -2
419 1.854787 16 C s 266 -1.823340 10 C d -2
95 1.800032 4 C s 443 -1.742590 17 C px
Vector 480 Occ=0.000000D+00 E= 4.955545D+00
MO Center= 6.9D-01, 6.0D-01, 6.5D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 5.620128 11 C py 257 4.854685 10 C s
176 -4.815470 7 C s 95 4.323198 4 C s
149 -4.236444 6 C s 151 4.134956 6 C py
41 -3.764711 2 C s 205 2.789178 8 C py
177 2.749953 7 C px 43 -2.706663 2 C py
Vector 481 Occ=0.000000D+00 E= 5.088037D+00
MO Center= 5.7D-01, -1.7D+00, 1.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 2.711039 7 C s 419 2.406390 16 C s
286 -2.380851 11 C py 199 2.202766 8 C s
393 2.020155 15 C px 95 1.987194 4 C s
340 1.971643 13 C py 284 -1.917627 11 C s
338 -1.890440 13 C s 37 -1.855329 2 C s
Vector 482 Occ=0.000000D+00 E= 5.141285D+00
MO Center= -1.7D+00, 2.2D+00, -4.0D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.420623 1 O pz 5 -1.134351 1 O pz
44 -1.123424 2 C pz 13 -1.031704 1 O pz
179 0.785120 7 C pz 306 -0.695884 12 O pz
17 0.612685 1 O pz 310 0.572332 12 O pz
302 0.552028 12 O pz 71 0.507510 3 C pz
Vector 483 Occ=0.000000D+00 E= 5.159982D+00
MO Center= 8.1D-01, 6.3D-01, -2.8D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 1.421623 12 O pz 302 -1.118486 12 O pz
179 1.112855 7 C pz 310 -1.094523 12 O pz
152 -0.895707 6 C pz 44 -0.751806 2 C pz
9 0.717366 1 O pz 314 0.678940 12 O pz
5 -0.568812 1 O pz 287 -0.513999 11 C pz
Vector 484 Occ=0.000000D+00 E= 5.180003D+00
MO Center= 5.1D-01, 3.5D+00, -4.9D-07, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.796980 3 C s 70 1.767233 3 C py
115 1.736632 5 C px 69 -1.676306 3 C px
95 1.579441 4 C s 145 -1.568436 6 C s
123 -1.529387 5 C px 61 1.411852 3 C px
88 1.396082 4 C px 500 -1.383027 20 H s
Vector 485 Occ=0.000000D+00 E= 5.182978D+00
MO Center= -2.2D+00, -2.6D+00, 6.3D-04, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
468 1.559560 18 O pz 449 -1.295284 17 C pz
464 -1.245473 18 O pz 260 1.203457 10 C pz
472 -1.122130 18 O pz 476 0.652426 18 O pz
422 0.573489 16 C pz 287 -0.396504 11 C pz
445 0.390372 17 C pz 256 -0.361525 10 C pz
Vector 486 Occ=0.000000D+00 E= 5.193178D+00
MO Center= 6.1D-01, 3.5D-01, 1.7D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 2.215736 10 C px 91 -1.877325 4 C s
393 1.783304 15 C px 340 1.762325 13 C py
149 -1.719974 6 C s 170 1.616511 7 C py
444 1.621347 17 C py 281 1.598146 11 C px
197 1.577236 8 C py 280 -1.579986 11 C s
Vector 487 Occ=0.000000D+00 E= 5.233781D+00
MO Center= -2.4D+00, 5.7D-02, 1.5D-04, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.601126 9 O pz 221 -1.274931 9 O pz
206 -1.110397 8 C pz 229 -1.108943 9 O pz
233 0.745174 9 O pz 179 0.561942 7 C pz
260 0.445626 10 C pz 202 0.382729 8 C pz
256 -0.271912 10 C pz 175 -0.270030 7 C pz
Vector 488 Occ=0.000000D+00 E= 5.234349D+00
MO Center= 1.3D+00, 1.6D+00, 9.6D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 4.544194 4 C s 118 4.060686 5 C s
91 -3.652327 4 C s 64 2.559024 3 C s
147 -1.996211 6 C py 392 1.804564 15 C s
420 -1.807168 16 C px 393 -1.786830 15 C px
151 -1.690014 6 C py 43 -1.591465 2 C py
Vector 489 Occ=0.000000D+00 E= 5.252759D+00
MO Center= 5.3D-01, -2.4D+00, 1.8D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 3.012107 5 C s 176 2.428310 7 C s
257 -2.284595 10 C s 415 -2.217698 16 C s
91 -1.941783 4 C s 388 1.890841 15 C s
64 1.777697 3 C s 147 -1.741762 6 C py
421 1.623836 16 C py 338 -1.583358 13 C s
Vector 490 Occ=0.000000D+00 E= 5.298236D+00
MO Center= 3.0D+00, -1.9D+00, -3.7D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
341 1.572515 13 C pz 360 -1.561849 14 O pz
287 -1.413769 11 C pz 356 1.244588 14 O pz
364 1.081501 14 O pz 260 0.915535 10 C pz
395 -0.824044 15 C pz 368 -0.759961 14 O pz
449 -0.652258 17 C pz 422 0.557899 16 C pz
Vector 491 Occ=0.000000D+00 E= 5.352201D+00
MO Center= 4.9D-01, -1.1D+00, 7.4D-05, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 2.718157 17 C py 266 -2.044586 10 C d -2
412 -2.044061 16 C px 385 -1.764431 15 C px
251 1.734702 10 C py 332 -1.553199 13 C py
116 1.513122 5 C py 293 -1.514803 11 C d -2
455 1.406763 17 C d -2 282 1.381391 11 C py
Vector 492 Occ=0.000000D+00 E= 5.395484D+00
MO Center= 6.3D-02, 1.6D+00, 1.1D-05, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.830105 2 C py 116 -2.302146 5 C py
185 -2.060967 7 C d -2 61 2.040877 3 C px
201 1.999931 8 C py 88 1.969929 4 C px
170 1.823867 7 C py 440 1.730847 17 C py
158 -1.622419 6 C d -2 50 1.490115 2 C d -2
Vector 493 Occ=0.000000D+00 E= 5.564987D+00
MO Center= 1.1D+00, -1.2D+00, -1.5D-04, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 3.816009 10 C py 145 -3.405266 6 C s
282 -3.327911 11 C py 419 2.971455 16 C s
336 -2.902817 13 C py 280 2.880676 11 C s
118 2.845292 5 C s 201 2.805145 8 C py
338 -2.810499 13 C s 199 -2.682286 8 C s
Vector 494 Occ=0.000000D+00 E= 5.662650D+00
MO Center= -7.8D-01, 2.0D-01, -6.9D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 5.827870 7 C px 201 5.773804 8 C py
254 -5.220201 10 C px 146 4.482165 6 C px
280 3.977875 11 C s 281 -3.976979 11 C px
145 -3.480194 6 C s 336 2.596691 13 C py
189 2.489497 7 C d 2 174 2.307756 7 C py
Vector 495 Occ=0.000000D+00 E= 5.753866D+00
MO Center= -1.4D+00, 2.7D-01, -4.7D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 6.455170 4 C s 254 -3.938307 10 C px
281 -3.940839 11 C px 43 -3.681470 2 C py
444 -3.090944 17 C py 336 2.982354 13 C py
174 2.883553 7 C py 420 -2.844753 16 C px
393 -2.820671 15 C px 37 -2.739079 2 C s
Vector 496 Occ=0.000000D+00 E= 5.794824D+00
MO Center= 8.5D-01, -7.8D-02, -1.6D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.368257 11 C px 254 3.283673 10 C px
307 -3.230998 12 O s 336 -2.843436 13 C py
253 2.159259 10 C s 95 2.142213 4 C s
146 2.096855 6 C px 444 2.023048 17 C py
270 1.673738 10 C d 2 297 -1.663879 11 C d 2
Vector 497 Occ=0.000000D+00 E= 5.814314D+00
MO Center= -2.2D+00, -7.7D-01, 2.3D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
469 2.705971 18 O s 255 -2.357948 10 C py
442 -2.227397 17 C s 10 -1.975691 1 O s
16 -1.718164 1 O py 232 -1.721764 9 O py
475 -1.657458 18 O py 286 -1.617428 11 C py
259 -1.533983 10 C py 37 1.465931 2 C s
Vector 498 Occ=0.000000D+00 E= 6.193326D+00
MO Center= 1.7D+00, -1.4D+00, -1.9D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 3.458610 14 O s 286 -2.418289 11 C py
95 -2.138000 4 C s 331 -1.952499 13 C px
358 -1.658279 14 O px 254 1.629045 10 C px
149 1.569650 6 C s 281 1.529395 11 C px
307 -1.517392 12 O s 351 -1.518551 13 C d 2
Vector 499 Occ=0.000000D+00 E= 6.277381D+00
MO Center= -2.1D+00, 4.6D-01, 4.7D-05, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 2.692517 4 C s 226 -2.641188 9 O s
199 2.456318 8 C s 196 -1.876932 8 C px
43 -1.788132 2 C py 281 -1.496134 11 C px
223 -1.342315 9 O px 448 1.265363 17 C py
253 -1.240414 10 C s 203 -1.233736 8 C s
Vector 500 Occ=0.000000D+00 E= 6.293188D+00
MO Center= -1.2D+00, 5.2D-01, -9.7D-05, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.704544 9 O s 173 -2.315726 7 C px
37 -2.290329 2 C s 54 2.238207 2 C d 2
39 2.023298 2 C py 185 -1.935450 7 C d -2
176 -1.850620 7 C s 361 -1.853094 14 O s
200 1.811656 8 C px 254 1.772095 10 C px
Vector 501 Occ=0.000000D+00 E= 6.312210D+00
MO Center= -1.6D+00, -1.4D+00, 3.2D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 3.932111 9 O s 442 -3.951225 17 C s
255 -3.454440 10 C py 200 2.999485 8 C px
459 2.583828 17 C d 2 444 -2.453465 17 C py
266 2.355755 10 C d -2 196 2.183303 8 C px
254 -2.078750 10 C px 361 2.082343 14 O s
Vector 502 Occ=0.000000D+00 E= 6.374412D+00
MO Center= 9.0D-01, 2.2D-01, -2.0D-04, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 -3.152840 7 C py 37 2.907503 2 C s
118 -2.743176 5 C s 255 -2.553192 10 C py
147 2.296513 6 C py 442 -2.128302 17 C s
39 -2.033305 2 C py 172 -1.975658 7 C s
282 1.974047 11 C py 173 1.887335 7 C px
Vector 503 Occ=0.000000D+00 E= 6.967599D+00
MO Center= -2.4D+00, 7.2D-02, 1.1D-04, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 1.108388 9 O d -1 240 -0.583400 9 O d -1
179 0.430357 7 C pz 260 -0.428117 10 C pz
213 0.307103 8 C d -1 449 0.307495 17 C pz
44 -0.302043 2 C pz 287 0.238080 11 C pz
152 -0.227918 6 C pz 316 -0.152343 12 O d -1
Vector 504 Occ=0.000000D+00 E= 6.993730D+00
MO Center= -2.3D+00, 2.6D+00, -4.3D-04, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.113029 1 O d -1 24 -0.683243 1 O d -1
51 0.300716 2 C d -1 496 0.256011 19 H pz
318 -0.242077 12 O d 1 13 -0.208291 1 O pz
179 -0.187398 7 C pz 323 0.144490 12 O d 1
80 -0.139766 3 C d 1 44 0.120320 2 C pz
Vector 505 Occ=0.000000D+00 E= 7.023265D+00
MO Center= 9.1D-01, -2.2D+00, 2.3D-05, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 0.854817 14 O d -1 478 0.716363 18 O d -1
375 -0.441004 14 O d -1 483 -0.433283 18 O d -1
348 0.220898 13 C d -1 556 -0.168476 25 H pz
456 0.143794 17 C d -1 372 0.129178 14 O d 1
472 0.127281 18 O pz 260 0.126314 10 C pz
Vector 506 Occ=0.000000D+00 E= 7.036096D+00
MO Center= 4.0D-01, -1.7D+00, 6.9D-05, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 -0.733686 18 O d -1 370 0.667244 14 O d -1
318 -0.530232 12 O d 1 483 0.450390 18 O d -1
375 -0.350315 14 O d -1 323 0.335100 12 O d 1
348 0.209924 13 C d -1 456 -0.206908 17 C d -1
310 0.199325 12 O pz 159 0.191300 6 C d -1
Vector 507 Occ=0.000000D+00 E= 7.054321D+00
MO Center= -2.4D+00, 2.5D+00, -4.1D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.123815 1 O d 1 26 -0.747004 1 O d 1
53 -0.439472 2 C d 1 13 0.343855 1 O pz
186 -0.162020 7 C d -1 179 0.160589 7 C pz
316 0.150613 12 O d -1 188 0.147281 7 C d 1
78 0.145685 3 C d -1 260 0.138355 10 C pz
Vector 508 Occ=0.000000D+00 E= 7.063090D+00
MO Center= 8.2D-01, -3.8D-01, -1.1D-04, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 0.936285 12 O d 1 323 -0.610943 12 O d 1
478 -0.460469 18 O d -1 310 -0.380340 12 O pz
294 0.299976 11 C d -1 483 0.291044 18 O d -1
159 -0.280727 6 C d -1 370 0.251692 14 O d -1
372 0.235919 14 O d 1 267 -0.221353 10 C d -1
Vector 509 Occ=0.000000D+00 E= 7.078745D+00
MO Center= -2.4D+00, 8.9D-02, 1.1D-04, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 2.860774 4 C s 199 -2.773909 8 C s
200 -2.393193 8 C px 37 2.357529 2 C s
253 2.340110 10 C s 174 -1.902253 7 C py
442 1.902024 17 C s 255 1.747778 10 C py
172 1.698777 7 C s 226 -1.446373 9 O s
Vector 510 Occ=0.000000D+00 E= 7.089120D+00
MO Center= -2.2D+00, -2.5D+00, 6.4D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
480 1.123011 18 O d 1 485 -0.735046 18 O d 1
458 -0.427296 17 C d 1 472 0.333376 18 O pz
316 -0.183064 12 O d -1 260 0.158360 10 C pz
478 -0.152392 18 O d -1 269 0.150225 10 C d 1
429 -0.147250 16 C d -1 267 0.135860 10 C d -1
Vector 511 Occ=0.000000D+00 E= 7.130754D+00
MO Center= 3.1D+00, -1.9D+00, -3.9D-04, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 5.510858 11 C s 253 -4.016813 10 C s
388 3.799472 15 C s 254 -3.386702 10 C px
415 -3.175089 16 C s 281 -2.798330 11 C px
335 2.462808 13 C px 361 -1.941612 14 O s
443 1.751346 17 C px 334 -1.618281 13 C s
Vector 512 Occ=0.000000D+00 E= 7.177566D+00
MO Center= 1.6D+00, -1.2D-01, -2.4D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 1.041130 12 O d -1 321 -0.780008 12 O d -1
372 -0.377124 14 O d 1 161 -0.363056 6 C d 1
296 0.323166 11 C d 1 269 0.248342 10 C d 1
188 -0.246675 7 C d 1 377 0.238319 14 O d 1
159 -0.232857 6 C d -1 213 0.216361 8 C d -1
Vector 513 Occ=0.000000D+00 E= 7.217973D+00
MO Center= -2.3D+00, 4.1D-02, 1.0D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 1.133677 9 O d 1 242 -0.841734 9 O d 1
215 -0.616209 8 C d 1 229 0.532029 9 O pz
267 -0.297694 10 C d -1 186 0.295412 7 C d -1
318 0.196361 12 O d 1 198 -0.183337 8 C pz
269 0.172605 10 C d 1 456 -0.169242 17 C d -1
Vector 514 Occ=0.000000D+00 E= 7.252066D+00
MO Center= 1.6D+00, 1.3D-01, -2.5D-04, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 6.540356 6 C s 280 5.463629 11 C s
172 -4.671166 7 C s 253 -3.927014 10 C s
173 -2.562526 7 C px 146 -2.342427 6 C px
118 -2.102036 5 C s 91 1.968327 4 C s
254 -1.865975 10 C px 307 -1.693104 12 O s
Vector 515 Occ=0.000000D+00 E= 7.280460D+00
MO Center= -2.4D+00, 2.6D+00, -4.2D-04, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.839185 2 C s 172 -4.016246 7 C s
64 -3.766301 3 C s 10 -3.674638 1 O s
118 -2.416926 5 C s 145 2.140277 6 C s
91 2.101565 4 C s 95 2.109615 4 C s
205 1.815953 8 C py 488 1.626138 19 H s
Vector 516 Occ=0.000000D+00 E= 7.282997D+00
MO Center= 2.9D+00, -1.7D+00, -3.6D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 1.064868 14 O d 1 377 -0.780458 14 O d 1
350 -0.568718 13 C d 1 364 -0.470330 14 O pz
316 0.415399 12 O d -1 321 -0.350194 12 O d -1
294 -0.306253 11 C d -1 296 0.230007 11 C d 1
267 0.191824 10 C d -1 333 0.183162 13 C pz
Vector 517 Occ=0.000000D+00 E= 7.322124D+00
MO Center= -2.2D+00, -2.5D+00, 6.2D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 6.463048 17 C s 469 -3.552467 18 O s
253 -3.421606 10 C s 415 -3.301073 16 C s
205 -1.834493 8 C py 470 -1.621353 18 O px
548 1.624046 25 H s 37 -1.562919 2 C s
419 1.525978 16 C s 473 -1.455283 18 O s
Vector 518 Occ=0.000000D+00 E= 7.415587D+00
MO Center= -2.4D+00, 4.5D-01, 2.8D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 5.353771 8 C s 226 -3.020534 9 O s
227 -1.976145 9 O px 230 -1.930505 9 O s
253 -1.575611 10 C s 172 -1.504833 7 C s
442 -1.274581 17 C s 37 -1.125398 2 C s
216 1.057035 8 C d 2 255 -1.035929 10 C py
Vector 519 Occ=0.000000D+00 E= 7.437900D+00
MO Center= -2.2D+00, 1.1D+00, -1.5D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.190101 8 C s 174 1.378366 7 C py
95 -1.298068 4 C s 50 1.275365 2 C d -2
173 1.221388 7 C px 12 1.071017 1 O py
14 -1.006303 1 O s 226 -0.959815 9 O s
18 -0.923236 1 O d -2 38 -0.899885 2 C px
Vector 520 Occ=0.000000D+00 E= 7.456614D+00
MO Center= -1.1D+00, -1.2D+00, 1.5D-04, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 3.620124 8 C s 172 -1.596163 7 C s
255 -1.601194 10 C py 95 -1.422676 4 C s
254 1.263902 10 C px 334 1.222727 13 C s
253 -1.172884 10 C s 145 1.126238 6 C s
392 -1.051281 15 C s 455 -0.969094 17 C d -2
Vector 521 Occ=0.000000D+00 E= 7.495439D+00
MO Center= 1.8D+00, -1.5D+00, -2.7D-04, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 6.320834 13 C s 442 -3.196729 17 C s
361 -3.142050 14 O s 388 -2.168154 15 C s
415 1.992575 16 C s 255 -1.974327 10 C py
362 1.973878 14 O px 365 -1.588914 14 O s
280 -1.298700 11 C s 281 -1.293758 11 C px
Vector 522 Occ=0.000000D+00 E= 7.500718D+00
MO Center= -1.1D+00, -6.2D-01, 4.9D-05, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 2.779048 13 C s 173 -2.012123 7 C px
212 1.535422 8 C d -2 95 1.473127 4 C s
361 -1.371372 14 O s 145 1.266076 6 C s
254 1.238683 10 C px 286 1.167917 11 C py
41 -1.156014 2 C s 201 -1.160193 8 C py
Vector 523 Occ=0.000000D+00 E= 7.520310D+00
MO Center= 1.6D+00, -1.8D+00, -1.5D-04, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 1.941766 6 C s 151 -1.698609 6 C py
340 -1.539875 13 C py 420 -1.531607 16 C px
347 1.433956 13 C d -2 446 -1.348101 17 C s
419 -1.339038 16 C s 393 -1.250658 15 C px
338 1.173284 13 C s 334 -1.112676 13 C s
Vector 524 Occ=0.000000D+00 E= 7.616760D+00
MO Center= -2.4D+00, 2.6D+00, -4.2D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
488 -2.354372 19 H s 64 2.315011 3 C s
39 -2.082667 2 C py 145 -1.943456 6 C s
12 1.891237 1 O py 38 -1.768587 2 C px
419 1.766790 16 C s 14 -1.712387 1 O s
338 -1.674795 13 C s 11 -1.657531 1 O px
Vector 525 Occ=0.000000D+00 E= 7.659767D+00
MO Center= -2.2D+00, -2.5D+00, 6.3D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.086200 4 C s 280 2.520636 11 C s
254 -2.286550 10 C px 548 2.261101 25 H s
415 -2.237965 16 C s 444 -2.019885 17 C py
443 1.993170 17 C px 471 1.971987 18 O py
420 -1.845733 16 C px 473 1.816196 18 O s
Vector 526 Occ=0.000000D+00 E= 7.732376D+00
MO Center= 1.5D+00, 1.1D-01, -2.3D-04, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 4.223476 11 C s 253 -3.474517 10 C s
254 -3.376879 10 C px 281 -3.295238 11 C px
145 3.153251 6 C s 307 -2.536659 12 O s
309 -1.671422 12 O py 158 -1.545034 6 C d -2
297 1.509661 11 C d 2 185 -1.400351 7 C d -2
Vector 527 Occ=0.000000D+00 E= 7.783926D+00
MO Center= 1.6D+00, 8.4D-02, -2.5D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 4.269686 6 C px 281 -4.157417 11 C px
173 3.961758 7 C px 309 -3.713382 12 O py
254 -3.585288 10 C px 201 2.871246 8 C py
172 2.770875 7 C s 145 -2.187490 6 C s
282 -2.124160 11 C py 253 -1.932830 10 C s
Vector 528 Occ=0.000000D+00 E= 2.377161D+01
MO Center= 4.3D-01, 1.3D+00, 1.6D-05, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.064514 8 C s 253 -1.548113 10 C s
172 -1.520866 7 C s 340 1.018642 13 C py
338 -0.988055 13 C s 419 0.929833 16 C s
83 -0.904506 4 C s 122 -0.880238 5 C s
393 0.844632 15 C px 149 -0.837046 6 C s
Vector 529 Occ=0.000000D+00 E= 2.393802D+01
MO Center= 3.0D-01, -1.0D+00, 1.3D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -1.941057 11 C py 176 1.923434 7 C s
257 -1.726561 10 C s 151 -1.616149 6 C py
41 1.487078 2 C s 338 -1.099849 13 C s
380 -1.014825 15 C s 254 0.994788 10 C px
149 0.989003 6 C s 407 -0.957022 16 C s
Vector 530 Occ=0.000000D+00 E= 2.410013D+01
MO Center= -3.7D-01, 8.4D-01, -1.6D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 1.330137 8 C px 164 -1.138713 7 C s
255 -1.096763 10 C py 191 1.052048 8 C s
163 1.034604 7 C s 226 0.998940 9 O s
442 -1.003777 17 C s 190 -0.952818 8 C s
29 0.823454 2 C s 174 0.812802 7 C py
Vector 531 Occ=0.000000D+00 E= 2.414070D+01
MO Center= 4.1D-01, 2.8D+00, -5.4D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.473246 3 C s 55 -1.335944 3 C s
145 1.157972 6 C s 110 -1.109642 5 C s
109 1.006208 5 C s 137 0.977306 6 C s
136 -0.883948 6 C s 254 0.850798 10 C px
173 -0.794219 7 C px 281 0.746765 11 C px
Vector 532 Occ=0.000000D+00 E= 2.416977D+01
MO Center= 1.1D-01, -1.9D-01, 9.4D-05, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.114753 2 C s 176 1.055750 7 C s
257 -1.010346 10 C s 434 -0.978216 17 C s
83 -0.962721 4 C s 245 0.952014 10 C s
380 0.894722 15 C s 433 0.885266 17 C s
82 0.871464 4 C s 29 0.859926 2 C s
Vector 533 Occ=0.000000D+00 E= 2.419097D+01
MO Center= 9.5D-01, -1.7D+00, -1.3D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 1.593449 11 C s 326 -1.447291 13 C s
325 1.309385 13 C s 272 1.144051 11 C s
271 -1.034486 11 C s 254 -0.941427 10 C px
335 0.856218 13 C px 253 -0.771866 10 C s
407 0.760416 16 C s 434 -0.762349 17 C s
Vector 534 Occ=0.000000D+00 E= 2.421551D+01
MO Center= 6.5D-01, 1.5D+00, 5.4D-05, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.180688 4 C s 83 1.048145 4 C s
110 -1.034810 5 C s 82 -0.947739 4 C s
109 0.936449 5 C s 56 -0.751623 3 C s
173 -0.747263 7 C px 137 0.739874 6 C s
253 0.735650 10 C s 119 0.717087 5 C px
Vector 535 Occ=0.000000D+00 E= 2.425476D+01
MO Center= 4.1D-01, -1.8D+00, 1.0D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
380 1.217032 15 C s 407 -1.156000 16 C s
379 -1.101336 15 C s 406 1.045505 16 C s
335 0.929373 13 C px 282 -0.883646 11 C py
255 0.798379 10 C py 443 0.788246 17 C px
174 0.780671 7 C py 245 -0.767448 10 C s
Vector 536 Occ=0.000000D+00 E= 2.427882D+01
MO Center= 1.2D-01, 1.7D-01, 5.8D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 1.786063 8 C s 164 -1.083096 7 C s
407 1.013129 16 C s 163 0.975174 7 C s
172 -0.966238 7 C s 255 -0.920199 10 C py
406 -0.914387 16 C s 83 0.813058 4 C s
82 -0.731663 4 C s 56 0.725454 3 C s
Vector 537 Occ=0.000000D+00 E= 2.435204D+01
MO Center= 1.3D-01, 1.7D+00, -4.0D-05, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.357223 2 C s 28 -1.214865 2 C s
110 -1.166005 5 C s 109 1.047226 5 C s
33 -0.908017 2 C s 281 -0.884183 11 C px
137 -0.879585 6 C s 136 0.787631 6 C s
114 0.748285 5 C s 95 -0.724888 4 C s
Vector 538 Occ=0.000000D+00 E= 2.440182D+01
MO Center= 2.3D-01, -1.2D+00, 7.8D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 1.166110 17 C s 176 1.104450 7 C s
245 1.099413 10 C s 326 -1.077164 13 C s
257 -1.051054 10 C s 433 -1.044132 17 C s
244 -0.985876 10 C s 325 0.965438 13 C s
205 -0.932871 8 C py 438 -0.778945 17 C s
Vector 539 Occ=0.000000D+00 E= 2.443669D+01
MO Center= 2.6D-01, -2.8D-01, -4.0D-05, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.494672 4 C s 272 1.323888 11 C s
280 1.232997 11 C s 271 -1.183829 11 C s
174 -1.056836 7 C py 146 1.021503 6 C px
191 -1.004110 8 C s 205 -0.996733 8 C py
254 -0.979926 10 C px 164 -0.936483 7 C s
Vector 540 Occ=0.000000D+00 E= 2.447989D+01
MO Center= -3.5D-01, -4.4D-01, 3.2D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 1.555744 8 C s 190 -1.386262 8 C s
255 -1.279048 10 C py 145 -1.146080 6 C s
281 -1.087507 11 C px 195 -1.055299 8 C s
266 -0.955074 10 C d -2 442 -0.949794 17 C s
307 0.822489 12 O s 245 0.810129 10 C s
Vector 541 Occ=0.000000D+00 E= 5.014953D+01
MO Center= -2.4D+00, 2.7D+00, -4.3D-04, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -2.341023 1 O s 1 2.236352 1 O s
38 -1.456375 2 C px 145 -1.248065 6 C s
10 -1.179658 1 O s 173 1.079202 7 C px
64 1.016854 3 C s 91 -0.991916 4 C s
174 0.931838 7 C py 199 0.742020 8 C s
Vector 542 Occ=0.000000D+00 E= 5.018650D+01
MO Center= -2.2D+00, -2.5D+00, 6.1D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
461 -2.271313 18 O s 460 2.170075 18 O s
443 -1.396841 17 C px 469 -1.141374 18 O s
280 -1.080761 11 C s 255 -0.955899 10 C py
415 0.929637 16 C s 254 0.913416 10 C px
388 -0.877032 15 C s 199 0.749518 8 C s
Vector 543 Occ=0.000000D+00 E= 5.021789D+01
MO Center= 4.8D-01, -1.6D-02, -1.3D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 -1.937007 12 O s 298 1.847357 12 O s
199 1.549769 8 C s 307 -1.322766 12 O s
218 -1.168883 9 O s 217 1.117375 9 O s
311 -1.056783 12 O s 254 0.874733 10 C px
147 -0.852726 6 C py 281 0.699163 11 C px
Vector 544 Occ=0.000000D+00 E= 5.030011D+01
MO Center= 8.7D-01, -1.1D+00, -1.8D-04, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 1.822616 11 C s 353 -1.739643 14 O s
352 1.662471 14 O s 253 -1.599728 10 C s
200 1.442717 8 C px 218 1.430287 9 O s
217 -1.364603 9 O s 335 1.150206 13 C px
174 1.106130 7 C py 388 1.018048 15 C s
Vector 545 Occ=0.000000D+00 E= 5.031699D+01
MO Center= 8.5D-01, -7.4D-01, -1.9D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 1.507411 14 O s 352 -1.439986 14 O s
218 1.380651 9 O s 217 -1.316753 9 O s
200 1.299114 8 C px 255 -1.290286 10 C py
145 1.181485 6 C s 299 -1.166756 12 O s
298 1.110200 12 O s 282 1.066576 11 C py
center of mass
--------------
x = 0.00008841 y = -0.02385744 z = 0.00002322
moments of inertia (a.u.)
------------------
4982.614373313999 441.845459692642 0.165332877961
441.845459692642 2497.756044374937 0.225953157172
0.165332877961 0.225953157172 7480.370266533710
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -1.609776 -0.714058 -0.714058 -0.181659
1 0 1 0 2.542593 1.298879 1.298879 -0.055165
1 0 0 1 0.000977 -0.002085 -0.002085 0.005146
2 2 0 0 -109.887020 -704.692913 -704.692913 1299.498806
2 1 1 0 11.114282 112.676578 112.676578 -214.238874
2 1 0 1 -0.000313 0.044004 0.044004 -0.088322
2 0 2 0 -79.327490 -1387.351655 -1387.351655 2695.375821
2 0 1 1 -0.002501 0.060064 0.060064 -0.122629
2 0 0 2 -80.716530 -40.358286 -40.358286 0.000042
Line search:
step= 1.00 grad=-6.8D-05 hess= 3.3D-05 energy= -876.028322 mode=accept
new step= 1.00 predicted energy= -876.028322
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 3
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -2.45374817 2.72773901 -0.00044241
2 C 6.0000 -1.09181332 2.63444839 -0.00017263
3 C 6.0000 -0.32439613 3.79450065 -0.00000236
4 C 6.0000 1.07026933 3.71911498 0.00016096
5 C 6.0000 1.70367206 2.49686201 0.00008264
6 C 6.0000 0.92575404 1.32893269 -0.00009806
7 C 6.0000 -0.48091841 1.35674798 -0.00014322
8 C 6.0000 -1.23989739 0.07451748 0.00002953
9 O 8.0000 -2.46453441 0.06109664 0.00011327
10 C 6.0000 -0.40943482 -1.14722218 0.00011713
11 C 6.0000 0.99563063 -1.04054875 -0.00010044
12 O 8.0000 1.61702613 0.18646481 -0.00024598
13 C 6.0000 1.93458227 -2.14417003 -0.00017131
14 O 8.0000 3.18874864 -1.98192454 -0.00040116
15 C 6.0000 1.27569521 -3.40771479 0.00005744
16 C 6.0000 -0.10957903 -3.54072084 0.00031575
17 C 6.0000 -0.96278486 -2.44955787 0.00038480
18 O 8.0000 -2.34051172 -2.63366324 0.00066138
19 H 1.0000 -2.68003230 3.66291579 0.00009515
20 H 1.0000 -0.82160364 4.75785962 -0.00003529
21 H 1.0000 1.65390945 4.63049113 0.00032529
22 H 1.0000 2.77880812 2.39883797 0.00014597
23 H 1.0000 1.90728293 -4.28727000 0.00001260
24 H 1.0000 -0.54794332 -4.53654885 0.00045952
25 H 1.0000 -2.48307231 -3.58431727 0.00147805
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 1253.3566368791
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1816589473 -0.0551645824 0.0051463573
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 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
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 25
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
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: 556
number of shells: 240
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 21.0 434
C 0.70 49 21.0 434
H 0.35 45 22.0 434
Grid pruning is: on
Number of quadrature shells: 1197
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 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.88895E-08
Largest S eigenvalue : 9.04401E-06
!! The overlap matrix has 11 vectors deemed linearly dependent with
eigenvalues:
5.89D-08 1.97D-07 2.67D-07 3.17D-07 1.14D-06 1.18D-06 2.41D-06 3.17D-06
3.72D-06 4.30D-06 9.04D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Time after variat. SCF: 1943.4
Time prior to 1st pass: 1943.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.08 62080388
Stack Space remaining (MW): 62.26 62255468
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -876.0283221490 -2.13D+03 7.82D-07 3.06D-08 1959.5
d= 0,ls=0.0,diis 2 -876.0283221387 1.03D-08 6.13D-07 1.21D-07 1979.5
Total DFT energy = -876.028322138726
One electron energy = -3701.651548454227
Coulomb energy = 1688.824185978082
Exchange-Corr. energy = -116.557596541660
Nuclear repulsion energy = 1253.356636879079
Numeric. integr. density = 125.999980872560
Total iterative time = 36.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.906100D+01
MO Center= -2.5D+00, 2.7D+00, -4.4D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551327 1 O s 2 0.469583 1 O s
38 -0.026070 2 C px
Vector 2 Occ=2.000000D+00 E=-1.906070D+01
MO Center= 1.6D+00, 1.9D-01, -2.5D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.551332 12 O s 299 0.469479 12 O s
307 -0.029991 12 O s 199 0.025788 8 C s
Vector 3 Occ=2.000000D+00 E=-1.901789D+01
MO Center= -2.3D+00, -2.6D+00, 6.6D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
460 0.551334 18 O s 461 0.469586 18 O s
443 -0.026661 17 C px
Vector 4 Occ=2.000000D+00 E=-1.896228D+01
MO Center= -2.5D+00, 6.1D-02, 1.1D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.551307 9 O s 218 0.469576 9 O s
200 -0.034449 8 C px
Vector 5 Occ=2.000000D+00 E=-1.889296D+01
MO Center= 3.2D+00, -2.0D+00, -4.0D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 0.551333 14 O s 353 0.469608 14 O s
335 0.027053 13 C px
Vector 6 Occ=2.000000D+00 E=-1.014815D+01
MO Center= -1.1D+00, 2.6D+00, -1.7D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.563032 2 C s 29 0.462939 2 C s
Vector 7 Occ=2.000000D+00 E=-1.013931D+01
MO Center= 9.3D-01, 1.3D+00, -9.8D-05, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.563003 6 C s 137 0.462875 6 C s
145 -0.028614 6 C s 141 0.025416 6 C s
Vector 8 Occ=2.000000D+00 E=-1.013107D+01
MO Center= -1.2D+00, 7.5D-02, 3.0D-05, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.563086 8 C s 191 0.462746 8 C s
195 0.026264 8 C s
Vector 9 Occ=2.000000D+00 E=-1.009403D+01
MO Center= 1.0D+00, -1.0D+00, -1.0D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.562986 11 C s 272 0.462912 11 C s
280 -0.033331 11 C s 276 0.025174 11 C s
Vector 10 Occ=2.000000D+00 E=-1.008932D+01
MO Center= -9.6D-01, -2.4D+00, 3.8D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
433 0.563007 17 C s 434 0.462902 17 C s
438 0.025130 17 C s
Vector 11 Occ=2.000000D+00 E=-1.008803D+01
MO Center= 1.1D+00, 3.7D+00, 1.6D-04, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.562670 4 C s 83 0.462921 4 C s
Vector 12 Occ=2.000000D+00 E=-1.007560D+01
MO Center= -3.2D-01, 3.8D+00, -2.3D-06, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.562602 3 C s 56 0.462810 3 C s
176 -0.028798 7 C s 257 0.026634 10 C s
Vector 13 Occ=2.000000D+00 E=-1.007523D+01
MO Center= -4.8D-01, 1.4D+00, -1.4D-04, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.562772 7 C s 164 0.462797 7 C s
95 0.035477 4 C s 172 -0.032977 7 C s
168 0.026721 7 C s
Vector 14 Occ=2.000000D+00 E=-1.006842D+01
MO Center= 1.7D+00, 2.5D+00, 8.3D-05, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.562783 5 C s 110 0.462936 5 C s
Vector 15 Occ=2.000000D+00 E=-1.006652D+01
MO Center= 1.9D+00, -2.1D+00, -1.7D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.563022 13 C s 326 0.462892 13 C s
286 -0.027951 11 C py
Vector 16 Occ=2.000000D+00 E=-1.005137D+01
MO Center= -4.1D-01, -1.1D+00, 1.2D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.562901 10 C s 245 0.462881 10 C s
253 -0.026899 10 C s 249 0.026496 10 C s
Vector 17 Occ=2.000000D+00 E=-1.003678D+01
MO Center= -1.1D-01, -3.5D+00, 3.2D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.562792 16 C s 407 0.462972 16 C s
176 0.028455 7 C s 257 -0.027325 10 C s
Vector 18 Occ=2.000000D+00 E=-1.001926D+01
MO Center= 1.3D+00, -3.4D+00, 5.8D-05, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
379 0.562792 15 C s 380 0.463041 15 C s
Vector 19 Occ=2.000000D+00 E=-9.862613D-01
MO Center= 1.4D+00, 2.5D-01, -2.0D-04, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 0.489527 12 O s 307 0.451939 12 O s
141 0.176112 6 C s 299 -0.172631 12 O s
276 0.137769 11 C s 298 -0.108000 12 O s
174 -0.106444 7 C py 311 0.101001 12 O s
147 0.096907 6 C py 255 0.094015 10 C py
Vector 20 Occ=2.000000D+00 E=-9.735591D-01
MO Center= -2.2D+00, 2.8D+00, -3.1D-04, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.502973 1 O s 10 0.419856 1 O s
2 -0.175527 1 O s 33 0.175734 2 C s
38 0.125620 2 C px 145 0.113656 6 C s
1 -0.109775 1 O s 173 -0.103209 7 C px
487 0.089938 19 H s 172 -0.074793 7 C s
Vector 21 Occ=2.000000D+00 E=-9.242469D-01
MO Center= -2.1D+00, -2.6D+00, 7.1D-04, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
465 0.496843 18 O s 469 0.418848 18 O s
461 -0.173494 18 O s 438 0.163044 17 C s
443 0.132578 17 C px 280 0.124181 11 C s
254 -0.118815 10 C px 460 -0.108520 18 O s
547 0.091159 25 H s 388 0.090219 15 C s
Vector 22 Occ=2.000000D+00 E=-8.975958D-01
MO Center= -2.1D+00, -2.7D-02, 1.1D-04, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.463972 9 O s 226 0.378424 9 O s
195 0.260187 8 C s 218 -0.162849 9 O s
223 0.109260 9 O px 465 -0.109478 18 O s
217 -0.101920 9 O s 191 -0.099736 8 C s
196 -0.093254 8 C px 200 0.088752 8 C px
Vector 23 Occ=2.000000D+00 E=-8.194317D-01
MO Center= 2.7D+00, -2.0D+00, -3.1D-04, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 0.458031 14 O s 361 0.377162 14 O s
330 0.269755 13 C s 353 -0.161072 14 O s
326 -0.103600 13 C s 358 -0.101832 14 O px
352 -0.100845 14 O s 331 0.080858 13 C px
335 -0.080734 13 C px 253 0.073209 10 C s
Vector 24 Occ=2.000000D+00 E=-7.593339D-01
MO Center= 3.7D-01, 2.5D+00, -2.4D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.225919 4 C s 114 0.206442 5 C s
60 0.203366 3 C s 141 0.180166 6 C s
168 0.180096 7 C s 33 0.170782 2 C s
172 0.135268 7 C s 118 0.120758 5 C s
64 0.116426 3 C s 307 -0.103340 12 O s
Vector 25 Occ=2.000000D+00 E=-7.074483D-01
MO Center= 1.1D-01, -1.7D+00, 1.1D-04, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.257348 10 C s 438 0.192698 17 C s
276 0.191183 11 C s 411 0.187568 16 C s
280 0.143650 11 C s 253 0.142227 10 C s
384 0.141925 15 C s 357 -0.120454 14 O s
361 -0.115198 14 O s 465 -0.102772 18 O s
Vector 26 Occ=2.000000D+00 E=-6.691910D-01
MO Center= 1.0D-01, 1.9D+00, -1.6D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.294429 7 C s 87 -0.246026 4 C s
60 -0.154730 3 C s 172 0.155162 7 C s
95 -0.133914 4 C s 141 0.130209 6 C s
114 -0.124374 5 C s 164 -0.113239 7 C s
222 -0.104409 9 O s 91 -0.102422 4 C s
Vector 27 Occ=2.000000D+00 E=-6.548299D-01
MO Center= 4.2D-01, 1.3D+00, -1.8D-05, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.225305 3 C s 141 -0.222917 6 C s
114 -0.216294 5 C s 33 0.190393 2 C s
411 -0.142993 16 C s 145 -0.135096 6 C s
276 0.129543 11 C s 305 -0.121232 12 O py
118 -0.104381 5 C s 384 -0.103044 15 C s
Vector 28 Occ=2.000000D+00 E=-6.248128D-01
MO Center= 9.5D-02, -8.6D-01, 8.9D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 -0.232309 16 C s 249 0.227890 10 C s
384 -0.209149 15 C s 33 -0.157785 2 C s
415 -0.137713 16 C s 114 0.123995 5 C s
276 0.117546 11 C s 87 0.115909 4 C s
253 0.113994 10 C s 195 0.103788 8 C s
Vector 29 Occ=2.000000D+00 E=-5.816967D-01
MO Center= 3.7D-01, -6.2D-01, 5.8D-05, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
438 0.216935 17 C s 276 -0.196138 11 C s
60 0.152677 3 C s 330 -0.152443 13 C s
384 -0.141828 15 C s 357 0.139113 14 O s
361 0.132948 14 O s 249 0.125130 10 C s
305 0.122586 12 O py 172 -0.116222 7 C s
Vector 30 Occ=2.000000D+00 E=-5.438233D-01
MO Center= -2.5D-01, 9.8D-01, -9.9D-06, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.201145 2 C s 114 0.152591 5 C s
384 -0.150474 15 C s 195 -0.146001 8 C s
438 0.139243 17 C s 95 0.123697 4 C s
60 -0.111214 3 C s 118 0.110597 5 C s
170 0.107454 7 C py 87 -0.105225 4 C s
Vector 31 Occ=2.000000D+00 E=-5.349664D-01
MO Center= 3.3D-01, 2.1D-01, 5.3D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.183729 4 C s 411 0.178765 16 C s
141 -0.151107 6 C s 330 -0.136301 13 C s
60 -0.117266 3 C s 168 0.114578 7 C s
257 0.113901 10 C s 91 0.112216 4 C s
176 -0.111588 7 C s 68 0.099458 3 C s
Vector 32 Occ=2.000000D+00 E=-5.046171D-01
MO Center= -4.2D-01, 9.0D-01, -9.0D-05, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.147175 1 O px 173 -0.146363 7 C px
384 0.143890 15 C s 8 -0.125263 1 O py
195 0.121988 8 C s 69 -0.113802 3 C px
11 0.112313 1 O px 169 -0.110307 7 C px
33 0.109491 2 C s 68 -0.109276 3 C s
Vector 33 Occ=2.000000D+00 E=-4.743253D-01
MO Center= -1.2D-01, -3.2D-01, 1.9D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 0.155944 16 C s 114 0.150638 5 C s
438 -0.144257 17 C s 415 0.136266 16 C s
87 -0.132345 4 C s 330 -0.126745 13 C s
195 0.111024 8 C s 467 -0.109300 18 O py
338 -0.106366 13 C s 251 0.101490 10 C py
Vector 34 Occ=2.000000D+00 E=-4.558692D-01
MO Center= -3.4D-01, -7.5D-01, 1.7D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 0.200194 10 C px 384 -0.148602 15 C s
145 0.142845 6 C s 257 0.132127 10 C s
467 -0.130992 18 O py 250 0.127706 10 C px
415 0.128118 16 C s 176 -0.122719 7 C s
151 0.121978 6 C py 305 0.122063 12 O py
Vector 35 Occ=2.000000D+00 E=-4.344581D-01
MO Center= 1.6D-01, 2.1D-01, 1.4D-05, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.161843 8 C s 330 0.146603 13 C s
286 0.130791 11 C py 249 -0.129892 10 C s
176 -0.126261 7 C s 257 0.119628 10 C s
197 0.106313 8 C py 170 -0.101654 7 C py
222 -0.099337 9 O s 277 0.097668 11 C px
Vector 36 Occ=2.000000D+00 E=-4.095127D-01
MO Center= -8.3D-01, 1.1D+00, 1.4D-05, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.154385 4 C s 7 0.152311 1 O px
34 -0.151668 2 C px 141 0.151659 6 C s
169 0.122889 7 C px 11 0.108420 1 O px
69 -0.107546 3 C px 30 -0.105352 2 C px
3 0.103836 1 O px 303 -0.103727 12 O s
Vector 37 Occ=2.000000D+00 E=-3.989027D-01
MO Center= 4.3D-01, 2.1D+00, 1.3D-07, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.211437 4 C s 88 -0.173368 4 C px
61 0.139812 3 C px 10 0.130334 1 O s
143 0.129665 6 C py 84 -0.123663 4 C px
116 -0.124060 5 C py 149 -0.115475 6 C s
8 -0.107705 1 O py 43 -0.107447 2 C py
Vector 38 Occ=2.000000D+00 E=-3.789702D-01
MO Center= 1.5D-01, 1.0D+00, 3.4D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.149932 13 C s 62 -0.130376 3 C py
195 0.127353 8 C s 35 0.116078 2 C py
498 -0.110515 20 H s 115 -0.102959 5 C px
168 -0.099317 7 C s 89 -0.096698 4 C py
518 -0.095340 22 H s 7 0.093502 1 O px
Vector 39 Occ=2.000000D+00 E=-3.632154D-01
MO Center= -2.8D-01, 1.3D-01, 1.4D-04, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.151027 10 C px 466 0.135651 18 O px
277 -0.126565 11 C px 197 0.107905 8 C py
276 0.103534 11 C s 246 0.102891 10 C px
470 0.102458 18 O px 95 0.100110 4 C s
169 -0.100395 7 C px 439 -0.099330 17 C px
Vector 40 Occ=2.000000D+00 E=-3.578994D-01
MO Center= 1.7D-01, -1.1D+00, 1.7D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
413 0.153717 16 C py 538 -0.135381 24 H s
438 0.134332 17 C s 280 -0.127255 11 C s
332 -0.113089 13 C py 305 -0.112075 12 O py
409 0.108244 16 C py 278 0.105550 11 C py
439 0.105479 17 C px 467 -0.101887 18 O py
Vector 41 Occ=2.000000D+00 E=-3.486216D-01
MO Center= 5.5D-01, 8.0D-01, -1.6D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.247562 12 O pz 310 0.213648 12 O pz
302 0.168092 12 O pz 144 0.165030 6 C pz
179 -0.123890 7 C pz 171 0.111209 7 C pz
140 0.108154 6 C pz 279 0.106108 11 C pz
36 0.100177 2 C pz 9 0.093874 1 O pz
Vector 42 Occ=2.000000D+00 E=-3.376814D-01
MO Center= 7.5D-02, -1.3D+00, 1.5D-04, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 0.165546 15 C px 412 -0.152971 16 C px
469 -0.148074 18 O s 197 -0.125616 8 C py
95 -0.122986 4 C s 381 0.117727 15 C px
465 -0.114412 18 O s 467 -0.113485 18 O py
170 0.110310 7 C py 408 -0.109748 16 C px
Vector 43 Occ=2.000000D+00 E=-3.157877D-01
MO Center= -2.1D-01, 1.3D+00, -3.8D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.224550 4 C s 10 0.180812 1 O s
8 -0.161305 1 O py 115 0.134758 5 C px
43 -0.133879 2 C py 6 0.119126 1 O s
12 -0.116225 1 O py 4 -0.113155 1 O py
7 -0.111645 1 O px 143 -0.111673 6 C py
Vector 44 Occ=2.000000D+00 E=-3.122535D-01
MO Center= -9.7D-01, 2.0D+00, 6.2D-06, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.274870 1 O pz 13 0.237951 1 O pz
5 0.187536 1 O pz 36 0.187640 2 C pz
306 -0.175185 12 O pz 310 -0.151587 12 O pz
32 0.122482 2 C pz 302 -0.118709 12 O pz
40 0.106998 2 C pz 63 0.094184 3 C pz
Vector 45 Occ=2.000000D+00 E=-2.984184D-01
MO Center= 3.9D-01, -2.4D-01, 1.5D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
413 0.136376 16 C py 89 0.129954 4 C py
116 -0.125531 5 C py 538 -0.121531 24 H s
95 -0.116319 4 C s 409 0.097799 16 C py
385 -0.097286 15 C px 440 -0.094860 17 C py
498 -0.091796 20 H s 85 0.091045 4 C py
Vector 46 Occ=2.000000D+00 E=-2.932542D-01
MO Center= -1.4D+00, 6.8D-01, 2.6D-05, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -0.291443 9 O s 223 0.272690 9 O px
196 -0.200112 8 C px 219 0.194760 9 O px
222 -0.184476 9 O s 227 0.177144 9 O px
304 -0.149657 12 O px 200 -0.139899 8 C px
192 -0.137467 8 C px 308 -0.124439 12 O px
Vector 47 Occ=2.000000D+00 E=-2.858364D-01
MO Center= 3.0D-01, 3.4D-01, 2.9D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.132867 4 C s 115 -0.129023 5 C px
251 0.128224 10 C py 386 0.120375 15 C py
498 0.110340 20 H s 528 -0.103079 23 H s
62 0.102347 3 C py 88 0.102369 4 C px
205 -0.102498 8 C py 518 -0.102853 22 H s
Vector 48 Occ=2.000000D+00 E=-2.810014D-01
MO Center= -1.0D+00, -1.3D+00, 2.1D-04, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
468 0.209741 18 O pz 472 0.184109 18 O pz
441 0.169056 17 C pz 464 0.143578 18 O pz
198 0.139012 8 C pz 225 0.139368 9 O pz
252 0.123196 10 C pz 229 0.120493 9 O pz
306 -0.112951 12 O pz 437 0.109649 17 C pz
Vector 49 Occ=2.000000D+00 E=-2.717790D-01
MO Center= -8.1D-01, 1.3D+00, -5.9D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.183832 1 O py 10 -0.182504 1 O s
7 0.153002 1 O px 12 0.135696 1 O py
11 0.130683 1 O px 61 0.131076 3 C px
4 0.128555 1 O py 88 -0.123407 4 C px
35 -0.116717 2 C py 176 0.117264 7 C s
Vector 50 Occ=2.000000D+00 E=-2.582191D-01
MO Center= -3.8D-01, -6.4D-01, 1.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.171701 18 O px 469 -0.167868 18 O s
95 -0.153237 4 C s 467 -0.148320 18 O py
470 0.143084 18 O px 462 0.118893 18 O px
471 -0.108767 18 O py 361 0.106443 14 O s
465 -0.105715 18 O s 463 -0.103943 18 O py
Vector 51 Occ=2.000000D+00 E=-2.522293D-01
MO Center= -1.4D+00, -3.9D-01, 1.1D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 0.226082 9 O pz 198 0.198111 8 C pz
229 0.187169 9 O pz 468 -0.155367 18 O pz
221 0.153643 9 O pz 9 -0.141133 1 O pz
194 0.132492 8 C pz 472 -0.132737 18 O pz
202 0.123905 8 C pz 13 -0.121805 1 O pz
Vector 52 Occ=2.000000D+00 E=-2.415531D-01
MO Center= 1.4D+00, -1.0D+00, -7.3D-05, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 0.221210 12 O px 308 0.188893 12 O px
358 0.182825 14 O px 307 0.159838 12 O s
300 0.153572 12 O px 361 0.147561 14 O s
362 0.135268 14 O px 354 0.128302 14 O px
281 -0.127603 11 C px 142 -0.119120 6 C px
Vector 53 Occ=2.000000D+00 E=-2.390222D-01
MO Center= -3.1D-02, 1.3D+00, 3.5D-05, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 -0.173953 4 C pz 9 0.172829 1 O pz
468 -0.160278 18 O pz 13 0.156486 1 O pz
117 -0.153805 5 C pz 472 -0.141434 18 O pz
94 -0.129915 4 C pz 5 0.118316 1 O pz
63 -0.116815 3 C pz 86 -0.113439 4 C pz
Vector 54 Occ=2.000000D+00 E=-2.278864D-01
MO Center= -6.7D-03, -2.4D+00, 2.2D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 -0.159898 17 C py 95 0.147274 4 C s
469 0.139855 18 O s 386 -0.138552 15 C py
467 0.129766 18 O py 528 0.128335 23 H s
413 0.126837 16 C py 444 -0.121508 17 C py
205 -0.117286 8 C py 176 0.114212 7 C s
Vector 55 Occ=2.000000D+00 E=-2.158383D-01
MO Center= 1.7D+00, -1.6D+00, -1.7D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 0.226688 14 O px 361 0.214877 14 O s
331 -0.171169 13 C px 304 -0.168266 12 O px
354 0.161364 14 O px 362 0.153727 14 O px
308 -0.141058 12 O px 357 0.131680 14 O s
277 0.125634 11 C px 307 -0.121388 12 O s
Vector 56 Occ=2.000000D+00 E=-2.123830D-01
MO Center= 9.8D-01, -9.6D-01, 2.9D-05, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 0.193453 13 C pz 360 0.169182 14 O pz
468 -0.158734 18 O pz 364 0.145994 14 O pz
472 -0.142845 18 O pz 329 0.127540 13 C pz
306 -0.126544 12 O pz 387 0.124748 15 C pz
337 0.118126 13 C pz 356 0.116023 14 O pz
Vector 57 Occ=2.000000D+00 E=-1.498139D-01
MO Center= 6.1D-01, -5.1D-01, -1.6D-05, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.196364 14 O pz 364 0.173491 14 O pz
252 -0.158828 10 C pz 468 0.154880 18 O pz
171 0.144646 7 C pz 472 0.144045 18 O pz
356 0.134844 14 O pz 144 0.121862 6 C pz
256 -0.120240 10 C pz 175 0.114879 7 C pz
Vector 58 Occ=2.000000D+00 E=-1.478511D-01
MO Center= -3.0D-01, -1.1D-01, 5.7D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.188336 7 C pz 225 -0.164526 9 O pz
175 0.152419 7 C pz 229 -0.149407 9 O pz
468 -0.138857 18 O pz 414 0.137989 16 C pz
472 -0.131438 18 O pz 90 -0.122653 4 C pz
167 0.123047 7 C pz 221 -0.112855 9 O pz
Vector 59 Occ=2.000000D+00 E=-1.359763D-01
MO Center= -1.0D-01, 1.3D+00, -1.5D-05, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.187246 5 C pz 9 0.172842 1 O pz
121 0.169553 5 C pz 13 0.167716 1 O pz
63 -0.160021 3 C pz 36 -0.156648 2 C pz
67 -0.149084 3 C pz 40 -0.136729 2 C pz
113 0.123989 5 C pz 414 0.124070 16 C pz
Vector 60 Occ=2.000000D+00 E=-1.166493D-01
MO Center= -1.8D+00, -3.8D-03, 7.5D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.383885 9 O py 228 0.369435 9 O py
220 0.268301 9 O py 201 -0.208733 8 C py
257 0.202674 10 C s 205 0.187928 8 C py
176 -0.185985 7 C s 446 0.177192 17 C s
151 0.162703 6 C py 286 0.131265 11 C py
Vector 61 Occ=2.000000D+00 E=-1.083112D-01
MO Center= 1.2D-01, -6.8D-01, 5.2D-05, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 0.189381 10 C pz 306 -0.161515 12 O pz
414 -0.159449 16 C pz 256 0.158205 10 C pz
310 -0.156691 12 O pz 225 -0.146233 9 O pz
418 -0.144344 16 C pz 387 -0.142320 15 C pz
229 -0.136463 9 O pz 260 0.132178 10 C pz
Vector 62 Occ=2.000000D+00 E=-7.029128D-02
MO Center= 2.7D+00, -2.0D+00, -3.2D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.388465 14 O py 363 0.375828 14 O py
392 0.275318 15 C s 355 0.271679 14 O py
284 -0.250462 11 C s 340 0.234132 13 C py
95 0.197249 4 C s 336 -0.191453 13 C py
124 -0.167774 5 C py 149 -0.155416 6 C s
Vector 63 Occ=2.000000D+00 E=-2.674549D-02
MO Center= 1.1D+00, -2.1D+00, -1.2D-05, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.268266 11 C pz 360 -0.245848 14 O pz
364 -0.237592 14 O pz 445 -0.210235 17 C pz
395 0.201969 15 C pz 441 -0.194377 17 C pz
283 0.184217 11 C pz 341 -0.184769 13 C pz
260 -0.182705 10 C pz 391 0.177208 15 C pz
Vector 64 Occ=0.000000D+00 E= 5.992204D-02
MO Center= -1.7D-01, 1.3D+00, 4.0D-05, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.372913 4 C pz 125 -0.269803 5 C pz
94 0.252109 4 C pz 202 0.235221 8 C pz
40 -0.228944 2 C pz 44 -0.216954 2 C pz
206 0.205505 8 C pz 121 -0.190390 5 C pz
90 0.183662 4 C pz 229 -0.183996 9 O pz
Vector 65 Occ=0.000000D+00 E= 6.182727D-02
MO Center= -1.4D+00, 5.5D+00, 2.9D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
500 3.521475 20 H s 95 -2.664433 4 C s
70 -2.093947 3 C py 68 -1.763996 3 C s
392 -1.718297 15 C s 178 -1.667277 7 C py
510 1.651851 21 H s 69 1.559195 3 C px
151 -1.408168 6 C py 286 -1.181197 11 C py
Vector 66 Occ=0.000000D+00 E= 8.031141D-02
MO Center= 7.3D-01, 5.2D+00, 6.2D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 5.389531 21 H s 97 -3.974340 4 C py
257 -3.099082 10 C s 151 -2.630013 6 C py
205 -2.555063 8 C py 96 -2.489666 4 C px
176 2.454326 7 C s 446 -2.019300 17 C s
68 -1.770398 3 C s 70 1.619455 3 C py
Vector 67 Occ=0.000000D+00 E= 8.570966D-02
MO Center= -2.0D+00, -5.3D+00, 1.6D-03, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
540 4.002340 24 H s 421 3.162740 16 C py
419 -1.816619 16 C s 286 1.752524 11 C py
259 1.703683 10 C py 68 -1.558486 3 C s
446 -1.373798 17 C s 393 -1.360559 15 C px
550 1.252741 25 H s 122 1.161414 5 C s
Vector 68 Occ=0.000000D+00 E= 8.789213D-02
MO Center= 1.7D-01, 1.5D+00, -4.0D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.774620 3 C pz 152 0.495466 6 C pz
179 -0.463862 7 C pz 98 -0.453188 4 C pz
148 0.309662 6 C pz 67 0.274952 3 C pz
395 0.250482 15 C pz 44 -0.234569 2 C pz
40 -0.231228 2 C pz 144 0.224202 6 C pz
Vector 69 Occ=0.000000D+00 E= 1.051313D-01
MO Center= 9.3D-01, 4.3D+00, 3.7D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
500 6.398449 20 H s 520 -4.918381 22 H s
123 4.796238 5 C px 70 -4.553154 3 C py
177 3.208212 7 C px 69 2.807728 3 C px
151 2.569388 6 C py 42 -2.493480 2 C px
490 -2.320335 19 H s 393 2.297126 15 C px
Vector 70 Occ=0.000000D+00 E= 1.117046D-01
MO Center= 2.9D-01, -5.3D+00, 7.0D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
530 5.329826 23 H s 176 -4.384703 7 C s
394 3.377343 15 C py 419 -3.376062 16 C s
393 -3.169474 15 C px 257 3.110144 10 C s
259 2.844430 10 C py 286 2.766165 11 C py
540 2.405576 24 H s 205 2.347747 8 C py
Vector 71 Occ=0.000000D+00 E= 1.142637D-01
MO Center= 3.3D-01, 6.7D-01, -9.9D-05, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.768230 5 C pz 152 -0.490178 6 C pz
98 -0.474781 4 C pz 260 0.474577 10 C pz
40 0.293667 2 C pz 287 -0.294830 11 C pz
395 0.264729 15 C pz 121 0.232984 5 C pz
148 -0.218136 6 C pz 283 -0.218466 11 C pz
Vector 72 Occ=0.000000D+00 E= 1.277220D-01
MO Center= 1.0D+00, 3.4D+00, -3.4D-04, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 10.641752 4 C s 149 -7.262635 6 C s
510 7.094952 21 H s 500 -6.603108 20 H s
392 6.444698 15 C s 520 -5.811070 22 H s
97 -5.760476 4 C py 123 4.973252 5 C px
43 -4.559037 2 C py 69 -3.739004 3 C px
Vector 73 Occ=0.000000D+00 E= 1.352909D-01
MO Center= 4.5D-01, 9.4D-01, 8.7D-04, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 4.211802 4 C s 97 -3.951946 4 C py
510 3.959437 21 H s 520 -3.694358 22 H s
530 3.446028 23 H s 151 -3.423527 6 C py
540 -3.318802 24 H s 42 -2.845957 2 C px
394 2.687886 15 C py 123 2.599237 5 C px
Vector 74 Occ=0.000000D+00 E= 1.394773D-01
MO Center= 8.1D-02, 2.4D+00, -4.9D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.993459 8 C pz 260 -1.662771 10 C pz
179 -1.594175 7 C pz 287 1.220399 11 C pz
71 0.901485 3 C pz 125 0.567355 5 C pz
422 0.447578 16 C pz 341 -0.422673 13 C pz
233 -0.369831 9 O pz 44 0.362661 2 C pz
Vector 75 Occ=0.000000D+00 E= 1.406710D-01
MO Center= 1.3D-01, -3.3D+00, 5.3D-03, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
540 7.839925 24 H s 530 -7.073825 23 H s
394 -6.356832 15 C py 421 6.059975 16 C py
176 5.991567 7 C s 95 -5.958899 4 C s
149 5.960816 6 C s 257 -5.976173 10 C s
286 -5.830656 11 C py 41 5.310429 2 C s
Vector 76 Occ=0.000000D+00 E= 1.503295D-01
MO Center= 2.6D-01, -8.3D-01, -4.1D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 1.372448 16 C pz 98 -0.938297 4 C pz
395 -0.724918 15 C pz 449 -0.612179 17 C pz
287 -0.407330 11 C pz 152 0.387407 6 C pz
44 -0.381842 2 C pz 341 0.375956 13 C pz
71 0.364427 3 C pz 445 -0.333465 17 C pz
Vector 77 Occ=0.000000D+00 E= 1.640962D-01
MO Center= -8.8D-01, 1.8D-01, -1.3D-03, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 10.898203 4 C s 151 -8.321389 6 C py
257 -8.094910 10 C s 176 7.921611 7 C s
286 -7.452370 11 C py 284 -6.300432 11 C s
420 -6.264496 16 C px 446 -6.216836 17 C s
448 6.143822 17 C py 540 -4.629241 24 H s
Vector 78 Occ=0.000000D+00 E= 1.678196D-01
MO Center= -1.6D+00, 4.0D+00, -1.7D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 17.623030 4 C s 69 -12.742575 3 C px
286 8.950604 11 C py 149 -8.790621 6 C s
151 7.901214 6 C py 500 -7.740638 20 H s
392 7.156246 15 C s 41 -6.453762 2 C s
43 -6.390307 2 C py 203 -4.165048 8 C s
Vector 79 Occ=0.000000D+00 E= 1.696672D-01
MO Center= -4.7D-01, -9.5D-01, 4.1D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.628090 7 C pz 152 -2.288326 6 C pz
206 -2.192844 8 C pz 260 2.174221 10 C pz
44 -1.822650 2 C pz 71 1.727738 3 C pz
449 -1.488428 17 C pz 125 1.479008 5 C pz
98 -1.152999 4 C pz 395 -0.701002 15 C pz
Vector 80 Occ=0.000000D+00 E= 1.753456D-01
MO Center= 7.3D-02, 1.3D+00, 1.8D-03, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.443269 3 C s 95 -8.079322 4 C s
257 7.511874 10 C s 96 6.664239 4 C px
122 -6.411568 5 C s 446 6.402374 17 C s
420 6.299216 16 C px 510 -6.294893 21 H s
205 6.133399 8 C py 151 6.030032 6 C py
Vector 81 Occ=0.000000D+00 E= 1.771991D-01
MO Center= -6.5D-02, 2.4D+00, -1.9D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.801440 7 C pz 44 -2.463341 2 C pz
152 -1.608999 6 C pz 206 -1.100847 8 C pz
98 1.024421 4 C pz 125 0.712810 5 C pz
422 0.464861 16 C pz 17 0.239344 1 O pz
287 0.235282 11 C pz 94 -0.227232 4 C pz
Vector 82 Occ=0.000000D+00 E= 1.824521D-01
MO Center= 5.4D-01, 1.1D+00, 1.0D-04, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 5.786488 8 C py 500 4.465963 20 H s
176 -4.370266 7 C s 70 -4.174441 3 C py
446 4.056506 17 C s 257 3.599266 10 C s
258 -3.603156 10 C px 421 -3.473697 16 C py
339 -3.451823 13 C px 41 -3.051479 2 C s
Vector 83 Occ=0.000000D+00 E= 1.855440D-01
MO Center= 1.1D+00, 8.5D-01, -2.1D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.867307 5 C pz 98 -1.077619 4 C pz
179 0.988871 7 C pz 152 -0.874329 6 C pz
395 -0.733379 15 C pz 449 0.722680 17 C pz
287 0.649599 11 C pz 341 0.648579 13 C pz
260 -0.529752 10 C pz 422 -0.473636 16 C pz
Vector 84 Occ=0.000000D+00 E= 1.873752D-01
MO Center= 2.0D-01, 2.9D+00, 6.3D-04, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 7.786143 13 C s 419 -7.799728 16 C s
97 6.869446 4 C py 510 -6.866738 21 H s
257 6.558715 10 C s 176 -5.805164 7 C s
205 5.695153 8 C py 150 5.300887 6 C px
42 5.192870 2 C px 258 -5.003651 10 C px
Vector 85 Occ=0.000000D+00 E= 1.938507D-01
MO Center= -1.4D+00, -2.9D+00, 1.2D-03, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 7.337908 11 C py 68 -5.929064 3 C s
122 5.049881 5 C s 540 4.967363 24 H s
392 -4.570739 15 C s 421 4.528466 16 C py
151 4.392484 6 C py 69 -4.123934 3 C px
285 3.997142 11 C px 41 -3.824981 2 C s
Vector 86 Occ=0.000000D+00 E= 1.967903D-01
MO Center= -2.9D-01, -9.7D-01, -3.8D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.318747 2 C pz 179 -2.655530 7 C pz
71 -2.499321 3 C pz 260 2.506997 10 C pz
152 2.004900 6 C pz 449 -1.982690 17 C pz
98 1.163996 4 C pz 287 -1.117509 11 C pz
125 -0.956429 5 C pz 337 -0.322037 13 C pz
Vector 87 Occ=0.000000D+00 E= 2.041244D-01
MO Center= 5.3D-01, -1.5D+00, 7.6D-04, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 3.949241 10 C pz 449 -3.184643 17 C pz
287 -2.950908 11 C pz 341 2.365236 13 C pz
98 -1.722317 4 C pz 206 -1.615052 8 C pz
71 1.601072 3 C pz 422 1.515243 16 C pz
44 -0.781197 2 C pz 125 0.664556 5 C pz
Vector 88 Occ=0.000000D+00 E= 2.050331D-01
MO Center= 1.1D+00, 7.6D-01, -9.2D-04, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 14.562116 4 C s 69 -9.222116 3 C px
420 -9.004116 16 C px 500 -8.290022 20 H s
43 -8.017599 2 C py 448 7.718128 17 C py
70 7.626941 3 C py 257 -7.325913 10 C s
205 -7.245101 8 C py 68 -7.122714 3 C s
Vector 89 Occ=0.000000D+00 E= 2.092175D-01
MO Center= 1.0D+00, 3.7D-01, 6.4D-04, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 9.646905 4 C s 123 7.877971 5 C px
177 7.852525 7 C px 520 -7.163049 22 H s
70 -6.810988 3 C py 500 5.995104 20 H s
421 -5.577517 16 C py 124 -5.273043 5 C py
540 -4.938191 24 H s 205 4.736110 8 C py
Vector 90 Occ=0.000000D+00 E= 2.150618D-01
MO Center= 1.2D+00, 8.2D-01, -1.2D-04, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 11.255539 6 C py 123 6.606961 5 C px
446 6.603533 17 C s 95 -5.995624 4 C s
42 -5.582236 2 C px 70 -5.550154 3 C py
420 5.440054 16 C px 393 5.084811 15 C px
257 5.043647 10 C s 286 4.980639 11 C py
Vector 91 Occ=0.000000D+00 E= 2.177403D-01
MO Center= -7.9D-02, -9.7D-01, 4.5D-04, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 18.389463 4 C s 419 10.211913 16 C s
176 10.137422 7 C s 258 9.634290 10 C px
178 -8.308744 7 C py 257 -7.968102 10 C s
338 -7.836514 13 C s 259 -6.923630 10 C py
149 -6.741437 6 C s 124 -6.464139 5 C py
Vector 92 Occ=0.000000D+00 E= 2.217485D-01
MO Center= 4.2D-01, -1.9D+00, -2.0D-04, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 26.207466 4 C s 149 -14.901976 6 C s
392 12.006836 15 C s 124 -8.665049 5 C py
284 -8.573008 11 C s 43 -7.850290 2 C py
203 -7.487787 8 C s 41 -6.370668 2 C s
69 -5.829621 3 C px 97 -5.638426 4 C py
Vector 93 Occ=0.000000D+00 E= 2.233008D-01
MO Center= -2.0D-02, 4.2D-02, 4.4D-04, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.488564 2 C pz 71 -3.406098 3 C pz
179 -3.393513 7 C pz 449 -3.115070 17 C pz
422 2.307895 16 C pz 260 2.100922 10 C pz
98 1.312019 4 C pz 341 -0.954029 13 C pz
287 -0.529628 11 C pz 125 0.360084 5 C pz
Vector 94 Occ=0.000000D+00 E= 2.290716D-01
MO Center= 6.8D-01, 1.5D+00, -1.7D-04, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 25.024476 4 C s 392 17.057092 15 C s
149 -14.114935 6 C s 97 -12.942199 4 C py
43 -12.635225 2 C py 123 10.389045 5 C px
177 10.034189 7 C px 203 -9.077321 8 C s
68 8.214158 3 C s 510 8.178488 21 H s
Vector 95 Occ=0.000000D+00 E= 2.362726D-01
MO Center= 9.0D-01, 1.4D+00, 5.5D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -4.868223 5 C pz 98 4.654032 4 C pz
152 3.984310 6 C pz 260 3.953847 10 C pz
71 -3.833629 3 C pz 287 -3.107504 11 C pz
44 2.947241 2 C pz 449 -2.347465 17 C pz
179 -2.055986 7 C pz 341 1.789569 13 C pz
Vector 96 Occ=0.000000D+00 E= 2.414616D-01
MO Center= 1.4D-01, -9.6D-01, -4.6D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 3.724006 16 C pz 260 3.628499 10 C pz
395 -3.235107 15 C pz 449 -3.097894 17 C pz
206 -2.697825 8 C pz 287 -1.757503 11 C pz
341 1.512584 13 C pz 179 1.394258 7 C pz
98 -0.899217 4 C pz 152 0.878128 6 C pz
Vector 97 Occ=0.000000D+00 E= 2.446851D-01
MO Center= 5.5D-01, 1.3D+00, 1.3D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.735981 3 C s 122 -15.437493 5 C s
95 -15.089673 4 C s 257 13.437853 10 C s
96 12.417774 4 C px 176 -10.821153 7 C s
205 10.616281 8 C py 178 8.960931 7 C py
69 8.398643 3 C px 177 8.406179 7 C px
Vector 98 Occ=0.000000D+00 E= 2.466009D-01
MO Center= 2.6D-01, 1.6D+00, 5.1D-04, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 22.323292 3 C s 122 -18.387762 5 C s
205 12.468279 8 C py 257 11.499142 10 C s
340 9.963183 13 C py 392 9.953629 15 C s
97 -9.352155 4 C py 149 -9.108536 6 C s
176 -9.093800 7 C s 258 -8.382136 10 C px
Vector 99 Occ=0.000000D+00 E= 2.536319D-01
MO Center= 1.2D+00, -8.0D-01, -5.5D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 5.968489 7 C pz 341 -5.905196 13 C pz
395 4.734567 15 C pz 287 4.382521 11 C pz
44 -4.065725 2 C pz 152 -3.762554 6 C pz
422 -3.221687 16 C pz 71 2.793050 3 C pz
98 -2.431699 4 C pz 449 2.382690 17 C pz
Vector 100 Occ=0.000000D+00 E= 2.577552D-01
MO Center= 1.3D+00, -4.4D+00, 1.6D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 16.013027 15 C py 421 -14.550869 16 C py
286 13.583104 11 C py 530 11.997495 23 H s
540 -10.744987 24 H s 41 -8.131553 2 C s
446 7.865666 17 C s 151 7.715325 6 C py
392 -7.418111 15 C s 176 -7.366476 7 C s
Vector 101 Occ=0.000000D+00 E= 2.612755D-01
MO Center= 6.5D-01, 5.0D-01, -2.6D-04, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 40.654661 4 C s 149 -21.595460 6 C s
41 -20.699038 2 C s 392 19.414810 15 C s
69 -16.920505 3 C px 176 -16.384736 7 C s
338 15.838928 13 C s 419 -15.102817 16 C s
43 -14.227960 2 C py 420 -11.273786 16 C px
Vector 102 Occ=0.000000D+00 E= 2.665298D-01
MO Center= 2.7D-01, 3.9D-01, -5.9D-04, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 18.267563 4 C s 448 9.248662 17 C py
178 -8.878120 7 C py 68 -8.197957 3 C s
69 -7.703021 3 C px 259 -7.471135 10 C py
122 7.205759 5 C s 96 -6.809177 4 C px
285 6.791566 11 C px 257 -6.233621 10 C s
Vector 103 Occ=0.000000D+00 E= 2.741366D-01
MO Center= 5.0D-01, -4.1D-01, -3.3D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -15.046914 16 C s 286 -14.653262 11 C py
149 14.350320 6 C s 151 -12.471435 6 C py
338 11.345593 13 C s 95 -11.181646 4 C s
393 -9.863279 15 C px 394 -9.138114 15 C py
124 7.674782 5 C py 446 -7.232945 17 C s
Vector 104 Occ=0.000000D+00 E= 2.807916D-01
MO Center= 4.2D-01, -1.0D+00, -1.5D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 22.666900 3 C s 122 -19.273622 5 C s
284 -17.182272 11 C s 392 16.378682 15 C s
340 15.462932 13 C py 96 13.180909 4 C px
97 -11.660954 4 C py 124 -11.448876 5 C py
95 11.359036 4 C s 149 -11.358253 6 C s
Vector 105 Occ=0.000000D+00 E= 2.822131D-01
MO Center= -6.1D-02, 3.2D-03, -2.3D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 39.331158 4 C s 338 28.389472 13 C s
419 -25.977185 16 C s 69 -23.194446 3 C px
43 -22.482105 2 C py 393 -21.201794 15 C px
41 -20.592290 2 C s 420 -18.731158 16 C px
392 16.140858 15 C s 176 -13.958302 7 C s
Vector 106 Occ=0.000000D+00 E= 2.841567D-01
MO Center= -2.1D-01, -6.3D-01, 4.5D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 4.365810 17 C pz 179 3.374592 7 C pz
422 -2.889133 16 C pz 206 -2.615034 8 C pz
287 -2.051284 11 C pz 260 -1.790128 10 C pz
341 1.305649 13 C pz 395 0.988675 15 C pz
71 -0.722535 3 C pz 125 -0.681149 5 C pz
Vector 107 Occ=0.000000D+00 E= 2.878251D-01
MO Center= 2.5D-01, -1.7D-04, -1.3D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 3.552649 16 C pz 152 3.419340 6 C pz
395 -3.293227 15 C pz 341 3.123835 13 C pz
125 -2.892347 5 C pz 287 -2.821099 11 C pz
449 -2.532235 17 C pz 206 2.057111 8 C pz
98 1.847645 4 C pz 179 -1.460844 7 C pz
Vector 108 Occ=0.000000D+00 E= 2.902306D-01
MO Center= -1.7D-02, -3.7D-01, -2.7D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 6.703310 10 C pz 206 -5.565469 8 C pz
179 3.824869 7 C pz 152 -3.266031 6 C pz
287 -2.954711 11 C pz 341 2.016438 13 C pz
395 -1.905978 15 C pz 71 -1.596569 3 C pz
449 -1.242468 17 C pz 44 1.103877 2 C pz
Vector 109 Occ=0.000000D+00 E= 2.950979D-01
MO Center= -3.7D-01, 7.3D-01, 1.6D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 12.436698 4 C s 257 -12.024371 10 C s
68 -10.938581 3 C s 176 10.050882 7 C s
420 -9.216226 16 C px 122 8.917174 5 C s
178 -8.924581 7 C py 286 -8.952389 11 C py
151 -8.295000 6 C py 448 8.242636 17 C py
Vector 110 Occ=0.000000D+00 E= 3.016499D-01
MO Center= 5.2D-01, 3.4D-01, 1.5D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 7.680715 7 C pz 152 -6.854453 6 C pz
287 -5.570240 11 C pz 341 5.337037 13 C pz
260 5.170464 10 C pz 125 5.059725 5 C pz
44 -4.820763 2 C pz 98 -3.886145 4 C pz
449 -3.890130 17 C pz 71 3.708894 3 C pz
Vector 111 Occ=0.000000D+00 E= 3.090570D-01
MO Center= -1.2D-01, 1.3D+00, -3.3D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.755989 3 C s 122 -14.803513 5 C s
69 13.841785 3 C px 95 -11.391873 4 C s
177 10.265158 7 C px 285 -9.856715 11 C px
151 -9.446240 6 C py 340 9.141541 13 C py
96 8.385467 4 C px 286 -8.369625 11 C py
Vector 112 Occ=0.000000D+00 E= 3.172035D-01
MO Center= 1.2D-01, 5.3D-01, -1.4D-05, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 21.867646 13 C s 122 20.856376 5 C s
340 -19.754716 13 C py 419 -19.619216 16 C s
393 -17.853590 15 C px 68 -16.549985 3 C s
284 15.933038 11 C s 69 -15.831540 3 C px
149 14.911400 6 C s 420 -14.332792 16 C px
Vector 113 Occ=0.000000D+00 E= 3.220912D-01
MO Center= 3.8D-01, -4.8D-01, 5.4D-05, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 33.545319 13 C s 419 -31.235445 16 C s
393 -22.710969 15 C px 284 21.438226 11 C s
122 20.626407 5 C s 96 -19.433958 4 C px
340 -18.386002 13 C py 394 -18.153323 15 C py
68 -17.008586 3 C s 97 16.554854 4 C py
Vector 114 Occ=0.000000D+00 E= 3.284887D-01
MO Center= -6.0D-01, 3.2D-01, -8.8D-06, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -30.341649 4 C s 41 28.187969 2 C s
176 27.744277 7 C s 205 -25.507382 8 C py
419 22.378697 16 C s 257 -22.212421 10 C s
338 -21.314807 13 C s 149 17.537456 6 C s
69 17.426588 3 C px 286 -16.685415 11 C py
Vector 115 Occ=0.000000D+00 E= 3.326789D-01
MO Center= 6.1D-02, 4.9D-01, 3.3D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 38.058090 4 C s 419 30.103079 16 C s
338 -25.979019 13 C s 149 -22.419647 6 C s
176 18.292843 7 C s 205 -17.014785 8 C py
124 -16.824124 5 C py 258 16.505987 10 C px
150 -15.938357 6 C px 284 -15.633012 11 C s
Vector 116 Occ=0.000000D+00 E= 3.404228D-01
MO Center= 2.8D-01, -1.3D+00, -3.8D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.507242 7 C pz 206 -1.334871 8 C pz
422 -1.169186 16 C pz 395 1.023836 15 C pz
287 0.754680 11 C pz 256 0.637258 10 C pz
283 -0.587564 11 C pz 445 -0.547150 17 C pz
449 0.545417 17 C pz 337 0.540586 13 C pz
Vector 117 Occ=0.000000D+00 E= 3.441701D-01
MO Center= -5.0D-01, -3.6D-01, -2.7D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 59.328667 4 C s 205 -33.073334 8 C py
420 -33.215458 16 C px 68 -32.458508 3 C s
446 -31.271730 17 C s 257 -29.174479 10 C s
122 27.482974 5 C s 69 -25.414181 3 C px
43 -22.579653 2 C py 392 21.349324 15 C s
Vector 118 Occ=0.000000D+00 E= 3.489759D-01
MO Center= -4.0D-01, 3.5D-01, -1.7D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -34.768077 10 C s 176 34.332543 7 C s
205 -32.300804 8 C py 41 30.239274 2 C s
151 -27.241086 6 C py 286 -25.711574 11 C py
446 -23.732028 17 C s 95 -22.463909 4 C s
149 21.302167 6 C s 177 -17.781332 7 C px
Vector 119 Occ=0.000000D+00 E= 3.516943D-01
MO Center= 1.6D-02, -3.0D-01, 8.3D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 12.754988 10 C pz 287 -12.540497 11 C pz
152 11.217887 6 C pz 179 -10.989668 7 C pz
449 -5.994473 17 C pz 341 5.503516 13 C pz
44 5.231747 2 C pz 125 -4.802605 5 C pz
422 3.342259 16 C pz 395 -2.953488 15 C pz
Vector 120 Occ=0.000000D+00 E= 3.554961D-01
MO Center= -7.5D-01, 1.2D+00, 2.2D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -11.266558 16 C s 338 10.759178 13 C s
420 -9.524686 16 C px 69 -7.243924 3 C px
258 -6.803956 10 C px 151 -6.530687 6 C py
447 5.928782 17 C px 393 -5.665879 15 C px
95 5.635948 4 C s 394 -5.537756 15 C py
Vector 121 Occ=0.000000D+00 E= 3.603346D-01
MO Center= 5.1D-01, 4.8D-01, 1.7D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 13.604541 6 C py 257 13.577284 10 C s
176 -12.913613 7 C s 177 12.374754 7 C px
258 -10.752706 10 C px 205 10.264614 8 C py
41 -10.196091 2 C s 123 9.016089 5 C px
149 -8.160569 6 C s 68 7.459703 3 C s
Vector 122 Occ=0.000000D+00 E= 3.633104D-01
MO Center= 7.1D-02, 1.1D-01, -8.0D-04, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 27.739523 4 C s 151 -25.163711 6 C py
446 -24.408100 17 C s 286 -21.673832 11 C py
257 -21.085839 10 C s 205 -19.897262 8 C py
392 18.367813 15 C s 420 -17.532139 16 C px
176 16.101894 7 C s 393 -14.958290 15 C px
Vector 123 Occ=0.000000D+00 E= 3.744662D-01
MO Center= 3.5D-01, -1.9D-01, -4.2D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 17.279705 4 C s 178 -11.755802 7 C py
420 -10.245753 16 C px 286 -9.202716 11 C py
96 -8.868856 4 C px 151 -8.575838 6 C py
70 -8.161243 3 C py 448 8.056101 17 C py
257 -7.917196 10 C s 259 -7.846554 10 C py
Vector 124 Occ=0.000000D+00 E= 3.800385D-01
MO Center= -2.2D+00, 2.2D+00, 5.9D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 -8.118340 7 C pz 44 7.512256 2 C pz
206 3.273981 8 C pz 71 -3.138513 3 C pz
17 -2.747443 1 O pz 152 2.656692 6 C pz
287 2.221535 11 C pz 260 -1.782313 10 C pz
98 1.484983 4 C pz 125 -1.348213 5 C pz
Vector 125 Occ=0.000000D+00 E= 3.837993D-01
MO Center= 6.2D-01, 1.2D+00, -7.4D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 26.828968 4 C s 69 -24.335570 3 C px
68 -23.968882 3 C s 96 -20.710103 4 C px
286 20.307721 11 C py 122 19.879971 5 C s
41 -18.829935 2 C s 340 -18.281459 13 C py
393 -14.847357 15 C px 285 13.866851 11 C px
Vector 126 Occ=0.000000D+00 E= 3.872522D-01
MO Center= 6.4D-01, -1.1D+00, -3.9D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 12.442052 4 C s 338 11.284476 13 C s
177 10.586255 7 C px 419 -10.255511 16 C s
392 9.496216 15 C s 393 -8.615249 15 C px
259 7.802383 10 C py 42 -7.045640 2 C px
258 -7.070908 10 C px 420 -6.384266 16 C px
Vector 127 Occ=0.000000D+00 E= 3.907652D-01
MO Center= -1.1D+00, 1.6D+00, -6.5D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 28.062970 4 C s 149 -23.513891 6 C s
392 17.804774 15 C s 68 15.352504 3 C s
97 -15.276510 4 C py 122 -13.941467 5 C s
41 -13.170050 2 C s 286 12.194290 11 C py
257 11.855403 10 C s 205 11.171184 8 C py
Vector 128 Occ=0.000000D+00 E= 3.956977D-01
MO Center= 9.7D-02, 1.1D+00, 3.4D-04, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 20.993517 4 C s 393 -16.627068 15 C px
338 14.953617 13 C s 69 -14.851545 3 C px
420 -14.814255 16 C px 43 -14.090281 2 C py
96 -13.721109 4 C px 419 -12.851932 16 C s
122 11.521737 5 C s 446 -11.485776 17 C s
Vector 129 Occ=0.000000D+00 E= 3.988714D-01
MO Center= -1.8D+00, -2.0D+00, 1.7D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 7.726933 10 C pz 449 -7.235534 17 C pz
422 2.953674 16 C pz 476 2.651962 18 O pz
206 -2.568619 8 C pz 44 2.193358 2 C pz
287 -1.996824 11 C pz 152 -1.533568 6 C pz
71 -1.101905 3 C pz 395 -0.969632 15 C pz
Vector 130 Occ=0.000000D+00 E= 4.016278D-01
MO Center= 5.6D-02, -2.2D-01, -2.6D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 40.764865 16 C s 338 -31.896920 13 C s
151 22.769581 6 C py 286 19.704087 11 C py
68 -18.908856 3 C s 393 17.973438 15 C px
420 17.874166 16 C px 394 17.415388 15 C py
150 -17.061841 6 C px 178 -14.137671 7 C py
Vector 131 Occ=0.000000D+00 E= 4.072355D-01
MO Center= -5.0D-01, -2.6D-01, -4.6D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 22.133396 4 C s 149 -12.670756 6 C s
151 -10.625749 6 C py 258 9.997747 10 C px
392 9.012219 15 C s 285 -8.097681 11 C px
203 -7.581150 8 C s 284 -7.321740 11 C s
447 -6.798382 17 C px 124 -6.756233 5 C py
Vector 132 Occ=0.000000D+00 E= 4.116377D-01
MO Center= -6.0D-01, -1.7D-01, 8.9D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 14.558724 4 C s 176 11.321569 7 C s
151 -10.997463 6 C py 258 9.757749 10 C px
259 -8.556990 10 C py 286 -8.590196 11 C py
448 8.067919 17 C py 257 -7.443620 10 C s
124 -6.489897 5 C py 447 -6.031339 17 C px
Vector 133 Occ=0.000000D+00 E= 4.137408D-01
MO Center= -3.4D-01, 2.5D-01, -2.1D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 19.154697 11 C py 95 16.565410 4 C s
149 -15.194471 6 C s 43 -14.837426 2 C py
69 -13.171381 3 C px 178 11.958381 7 C py
151 11.352062 6 C py 205 -10.621463 8 C py
41 -8.659800 2 C s 258 8.484935 10 C px
Vector 134 Occ=0.000000D+00 E= 4.191029D-01
MO Center= 1.4D+00, -4.6D-01, -6.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 2.861023 6 C pz 449 -2.525206 17 C pz
314 -2.462946 12 O pz 179 -2.277543 7 C pz
341 2.030763 13 C pz 422 1.732416 16 C pz
395 -1.634420 15 C pz 368 -1.108332 14 O pz
260 0.933597 10 C pz 476 0.804808 18 O pz
Vector 135 Occ=0.000000D+00 E= 4.210284D-01
MO Center= 6.7D-01, 6.4D-01, -2.7D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 14.692819 11 C py 420 10.929121 16 C px
176 -10.650501 7 C s 257 10.546528 10 C s
149 -10.151416 6 C s 446 10.057514 17 C s
151 9.497858 6 C py 123 9.273723 5 C px
205 7.307452 8 C py 70 -7.190386 3 C py
Vector 136 Occ=0.000000D+00 E= 4.256623D-01
MO Center= 5.8D-01, -1.7D-01, 2.1D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 50.321749 4 C s 69 -23.890394 3 C px
68 -23.692183 3 C s 96 -22.348034 4 C px
43 -20.981274 2 C py 448 20.439300 17 C py
122 20.109575 5 C s 203 -17.946325 8 C s
420 -17.790878 16 C px 285 16.044943 11 C px
Vector 137 Occ=0.000000D+00 E= 4.325862D-01
MO Center= -1.8D+00, 3.6D-02, 3.0D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 5.544127 8 C pz 233 -2.827314 9 O pz
260 -2.817339 10 C pz 179 -2.516494 7 C pz
314 -1.228998 12 O pz 287 1.187101 11 C pz
449 -1.048526 17 C pz 44 -0.983280 2 C pz
152 0.972124 6 C pz 476 0.741409 18 O pz
Vector 138 Occ=0.000000D+00 E= 4.368457D-01
MO Center= 7.3D-01, -4.0D-01, -9.5D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -10.322995 11 C py 68 10.185566 3 C s
151 -9.749717 6 C py 177 8.422651 7 C px
97 -7.875044 4 C py 122 -7.910812 5 C s
258 -7.881612 10 C px 392 7.844600 15 C s
69 7.115150 3 C px 284 -6.662209 11 C s
Vector 139 Occ=0.000000D+00 E= 4.398356D-01
MO Center= 3.1D-01, -1.1D+00, -3.8D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 45.481313 4 C s 419 -37.673857 16 C s
338 36.170672 13 C s 393 -27.238129 15 C px
420 -27.133310 16 C px 43 -25.040159 2 C py
392 24.934223 15 C s 177 24.061399 7 C px
151 -23.672046 6 C py 258 -19.340190 10 C px
Vector 140 Occ=0.000000D+00 E= 4.436228D-01
MO Center= 1.0D+00, -2.5D-01, -1.6D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 18.634409 6 C py 176 -18.088767 7 C s
286 18.129782 11 C py 284 16.106340 11 C s
257 15.009604 10 C s 338 12.129830 13 C s
178 9.630817 7 C py 259 9.142654 10 C py
41 -8.756598 2 C s 97 8.448669 4 C py
Vector 141 Occ=0.000000D+00 E= 4.471755D-01
MO Center= 1.9D-01, -1.2D+00, -1.3D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 23.318231 7 C s 257 -22.653288 10 C s
151 -16.481359 6 C py 286 -16.505383 11 C py
338 -15.715792 13 C s 178 -14.250199 7 C py
419 12.330117 16 C s 259 -12.006803 10 C py
41 11.773669 2 C s 43 11.627312 2 C py
Vector 142 Occ=0.000000D+00 E= 4.543141D-01
MO Center= -7.4D-01, 3.1D-01, -3.3D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 26.901992 4 C s 338 22.982617 13 C s
419 -22.637540 16 C s 420 -22.209414 16 C px
393 -20.878612 15 C px 394 -16.229445 15 C py
69 -15.214665 3 C px 340 -15.177503 13 C py
446 -15.146961 17 C s 43 -15.049948 2 C py
Vector 143 Occ=0.000000D+00 E= 4.580606D-01
MO Center= 3.7D-01, -6.9D-01, -7.2D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 12.777933 8 C py 95 -8.784962 4 C s
177 8.385774 7 C px 446 8.403839 17 C s
14 8.151157 1 O s 257 8.101818 10 C s
151 7.875345 6 C py 176 -7.839073 7 C s
339 -6.716192 13 C px 43 6.497410 2 C py
Vector 144 Occ=0.000000D+00 E= 4.643562D-01
MO Center= -9.7D-01, -9.1D-01, 1.6D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 14.401717 7 C py 259 13.832599 10 C py
392 13.250946 15 C s 95 12.008667 4 C s
473 11.767236 18 O s 43 -9.911374 2 C py
149 -9.847466 6 C s 176 -8.957041 7 C s
177 8.764649 7 C px 286 8.752348 11 C py
Vector 145 Occ=0.000000D+00 E= 4.767582D-01
MO Center= 8.3D-01, -6.7D-01, 3.9D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.539024 3 C s 96 9.840088 4 C px
122 -9.167439 5 C s 259 9.177837 10 C py
392 7.520100 15 C s 286 -7.300106 11 C py
340 7.140517 13 C py 285 -6.511600 11 C px
284 -6.449961 11 C s 124 -6.242844 5 C py
Vector 146 Occ=0.000000D+00 E= 4.791058D-01
MO Center= 2.7D+00, -1.3D+00, -7.1D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 8.419182 11 C pz 341 -8.113620 13 C pz
260 -5.052168 10 C pz 395 3.764021 15 C pz
368 3.015845 14 O pz 449 3.024876 17 C pz
422 -2.434288 16 C pz 314 -2.259237 12 O pz
125 0.677849 5 C pz 152 -0.645210 6 C pz
Vector 147 Occ=0.000000D+00 E= 4.828402D-01
MO Center= 1.0D-01, -2.5D-02, -5.5D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 5.140520 17 C px 393 4.940333 15 C px
178 4.305360 7 C py 285 4.011207 11 C px
394 -3.823040 15 C py 530 -3.674493 23 H s
97 3.575090 4 C py 258 -3.380573 10 C px
96 3.328435 4 C px 205 -3.105395 8 C py
Vector 148 Occ=0.000000D+00 E= 4.965920D-01
MO Center= 8.0D-01, -1.2D-01, -1.1D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 -9.774213 10 C py 122 9.209718 5 C s
150 -8.167931 6 C px 178 -7.852020 7 C py
123 7.497492 5 C px 68 -6.843321 3 C s
394 -6.699099 15 C py 96 -6.495476 4 C px
530 -5.444034 23 H s 284 5.260222 11 C s
Vector 149 Occ=0.000000D+00 E= 5.009537D-01
MO Center= 2.0D-01, -8.9D-01, 1.1D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 12.618796 10 C px 421 11.154289 16 C py
285 -10.438217 11 C px 95 9.801458 4 C s
177 9.413456 7 C px 204 -9.431616 8 C px
340 8.006636 13 C py 392 8.042872 15 C s
311 -7.547696 12 O s 339 7.205337 13 C px
Vector 150 Occ=0.000000D+00 E= 5.066810D-01
MO Center= 1.9D-01, 1.2D+00, -1.4D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 -12.405014 8 C py 176 11.890026 7 C s
95 10.700256 4 C s 257 -10.541271 10 C s
258 10.075462 10 C px 177 -9.917299 7 C px
419 8.293173 16 C s 122 7.676078 5 C s
42 7.504491 2 C px 68 -7.269373 3 C s
Vector 151 Occ=0.000000D+00 E= 5.144763D-01
MO Center= -2.6D-01, -4.8D-01, -2.2D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 21.415137 4 C s 149 -21.505967 6 C s
68 16.501769 3 C s 122 -16.501281 5 C s
392 16.043163 15 C s 340 15.080457 13 C py
284 -13.582762 11 C s 97 -13.166761 4 C py
394 13.105095 15 C py 419 12.592337 16 C s
Vector 152 Occ=0.000000D+00 E= 5.256797D-01
MO Center= -2.3D-01, -2.5D-01, -1.3D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 29.245007 8 C py 257 23.339995 10 C s
176 -22.971799 7 C s 446 20.163474 17 C s
151 19.593591 6 C py 286 16.609220 11 C py
41 -15.878831 2 C s 68 14.150441 3 C s
258 -13.762240 10 C px 420 12.731327 16 C px
Vector 153 Occ=0.000000D+00 E= 5.350572D-01
MO Center= 1.3D-01, -4.2D-01, -1.8D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 32.178320 8 C py 176 -21.584460 7 C s
419 -21.181598 16 C s 257 20.952518 10 C s
68 17.696524 3 C s 338 16.552190 13 C s
446 15.990263 17 C s 177 14.040081 7 C px
41 -13.565610 2 C s 258 -13.098892 10 C px
Vector 154 Occ=0.000000D+00 E= 5.465189D-01
MO Center= -5.9D-01, 4.0D-01, -8.7D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 21.847773 8 C py 446 15.702801 17 C s
257 13.678946 10 C s 176 -11.811768 7 C s
151 11.614558 6 C py 41 -11.412142 2 C s
393 9.655910 15 C px 178 -8.763369 7 C py
259 -8.080889 10 C py 420 7.359627 16 C px
Vector 155 Occ=0.000000D+00 E= 5.522237D-01
MO Center= -4.9D-01, -7.5D-01, -8.8D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 14.467450 8 C py 95 -13.066467 4 C s
446 9.848190 17 C s 176 -9.635063 7 C s
284 9.500302 11 C s 392 -9.253449 15 C s
257 8.820369 10 C s 447 -7.591658 17 C px
419 -6.978432 16 C s 420 6.706491 16 C px
Vector 156 Occ=0.000000D+00 E= 5.647486D-01
MO Center= -5.3D-01, -3.2D-01, -8.3D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 13.068115 4 C s 205 11.270358 8 C py
177 11.162968 7 C px 68 9.852632 3 C s
258 -9.573600 10 C px 122 -8.198455 5 C s
41 -6.775571 2 C s 149 -6.638682 6 C s
257 6.437008 10 C s 392 6.283319 15 C s
Vector 157 Occ=0.000000D+00 E= 5.760362D-01
MO Center= 1.7D-01, 9.7D-02, -2.7D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 -11.736099 15 C s 205 11.000283 8 C py
284 8.884993 11 C s 446 8.646500 17 C s
151 8.551113 6 C py 95 -7.760626 4 C s
97 7.773959 4 C py 70 -7.390255 3 C py
176 -7.371957 7 C s 41 -6.438728 2 C s
Vector 158 Occ=0.000000D+00 E= 5.846934D-01
MO Center= -4.2D-01, -8.5D-01, -4.5D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 18.344036 4 C s 43 -13.744560 2 C py
419 -12.291022 16 C s 338 12.051027 13 C s
393 -10.808211 15 C px 151 -10.498764 6 C py
340 -10.476881 13 C py 420 -10.457501 16 C px
69 -9.644424 3 C px 203 -9.237973 8 C s
Vector 159 Occ=0.000000D+00 E= 5.908342D-01
MO Center= 6.2D-01, 3.2D+00, -1.3D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 2.097114 6 C pz 44 1.788623 2 C pz
71 -1.327248 3 C pz 125 -1.257372 5 C pz
179 -1.218046 7 C pz 206 -0.772497 8 C pz
341 -0.772799 13 C pz 314 -0.619664 12 O pz
17 -0.434471 1 O pz 94 0.429282 4 C pz
Vector 160 Occ=0.000000D+00 E= 5.954952D-01
MO Center= 1.0D+00, 1.0D-01, 1.2D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 14.907168 11 C py 284 10.539222 11 C s
258 8.362497 10 C px 176 -8.268789 7 C s
340 -8.090428 13 C py 365 7.340486 14 O s
446 7.205175 17 C s 257 7.005072 10 C s
177 -6.512893 7 C px 69 -6.315542 3 C px
Vector 161 Occ=0.000000D+00 E= 6.136928D-01
MO Center= 3.8D-01, 2.6D+00, -5.7D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 8.553663 11 C py 258 8.136267 10 C px
178 7.889344 7 C py 284 6.529621 11 C s
257 6.436020 10 C s 177 -6.188263 7 C px
176 -5.873926 7 C s 42 5.586065 2 C px
313 5.581489 12 O py 285 -5.303002 11 C px
Vector 162 Occ=0.000000D+00 E= 6.164451D-01
MO Center= -1.1D-01, -8.5D-01, -9.5D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 16.629087 4 C s 205 -15.706069 8 C py
257 -14.070126 10 C s 151 -13.574781 6 C py
446 -12.759335 17 C s 68 -11.277848 3 C s
176 10.648510 7 C s 420 -9.999926 16 C px
230 9.019643 9 O s 448 8.807517 17 C py
Vector 163 Occ=0.000000D+00 E= 6.238038D-01
MO Center= 3.7D-02, 2.7D+00, 8.6D-04, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.030826 8 C pz 152 -0.882193 6 C pz
67 0.874790 3 C pz 287 0.837081 11 C pz
260 -0.747133 10 C pz 94 0.640817 4 C pz
125 0.635547 5 C pz 63 -0.571642 3 C pz
40 0.483570 2 C pz 98 -0.444133 4 C pz
Vector 164 Occ=0.000000D+00 E= 6.351184D-01
MO Center= 7.1D-02, 2.1D-01, -1.2D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.898112 10 C pz 449 -1.825315 17 C pz
287 -1.407061 11 C pz 44 -0.976435 2 C pz
422 0.837690 16 C pz 148 -0.789910 6 C pz
314 0.613644 12 O pz 283 -0.591678 11 C pz
179 0.580017 7 C pz 341 0.558607 13 C pz
Vector 165 Occ=0.000000D+00 E= 6.384250D-01
MO Center= 5.3D-01, 1.2D+00, 1.5D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 9.378010 6 C py 340 8.625807 13 C py
69 7.067506 3 C px 393 6.648741 15 C px
43 5.907982 2 C py 448 -5.727510 17 C py
42 -5.499702 2 C px 95 -5.213854 4 C s
420 4.988284 16 C px 177 4.768207 7 C px
Vector 166 Occ=0.000000D+00 E= 6.418022D-01
MO Center= 3.9D-01, -1.4D+00, 2.6D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.230195 8 C pz 422 1.131297 16 C pz
449 -1.125827 17 C pz 71 0.701285 3 C pz
68 -0.576624 3 C s 98 -0.559304 4 C pz
341 -0.508120 13 C pz 418 -0.504718 16 C pz
121 0.489143 5 C pz 44 -0.485248 2 C pz
Vector 167 Occ=0.000000D+00 E= 6.420354D-01
MO Center= 3.0D-01, 1.3D+00, -1.2D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.512138 3 C s 419 -14.082593 16 C s
122 -12.681602 5 C s 177 12.340173 7 C px
257 11.139733 10 C s 338 11.030658 13 C s
176 -9.971117 7 C s 258 -9.998247 10 C px
205 8.391670 8 C py 178 8.047475 7 C py
Vector 168 Occ=0.000000D+00 E= 6.486728D-01
MO Center= 8.0D-01, -2.0D+00, -2.4D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 9.099709 10 C px 177 -8.220680 7 C px
393 -8.113292 15 C px 68 -7.960829 3 C s
340 -7.695593 13 C py 205 -7.555947 8 C py
122 6.935525 5 C s 151 -6.412077 6 C py
446 -6.198433 17 C s 257 -5.787824 10 C s
Vector 169 Occ=0.000000D+00 E= 6.508406D-01
MO Center= 5.4D-01, 1.1D+00, 4.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.660146 3 C pz 179 1.609776 7 C pz
287 1.591753 11 C pz 44 -1.411269 2 C pz
98 -1.227954 4 C pz 260 -1.196542 10 C pz
152 -1.173549 6 C pz 422 -0.863272 16 C pz
449 0.857933 17 C pz 67 -0.811143 3 C pz
Vector 170 Occ=0.000000D+00 E= 6.519377D-01
MO Center= -1.1D+00, 2.8D+00, -2.4D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 30.656344 4 C s 69 -19.617969 3 C px
68 -16.633738 3 C s 122 14.544136 5 C s
149 -13.475735 6 C s 96 -12.733155 4 C px
258 11.835443 10 C px 43 -11.172072 2 C py
41 -10.868533 2 C s 489 -9.377007 19 H s
Vector 171 Occ=0.000000D+00 E= 6.701942D-01
MO Center= 1.5D-01, -1.6D+00, 1.2D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.906901 7 C pz 206 -1.707494 8 C pz
152 -1.221771 6 C pz 287 1.030171 11 C pz
418 -0.893340 16 C pz 341 -0.818839 13 C pz
71 0.764990 3 C pz 98 -0.713253 4 C pz
67 -0.684465 3 C pz 44 -0.624695 2 C pz
Vector 172 Occ=0.000000D+00 E= 6.768399D-01
MO Center= -1.1D+00, -8.4D-01, -6.4D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -25.012646 16 C s 338 23.353948 13 C s
95 18.322842 4 C s 420 -15.503190 16 C px
176 -15.267991 7 C s 43 -13.754531 2 C py
392 13.556265 15 C s 393 -12.520192 15 C px
258 -12.388658 10 C px 68 11.270395 3 C s
Vector 173 Occ=0.000000D+00 E= 6.837962D-01
MO Center= 6.2D-01, 1.3D+00, 2.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 10.860086 11 C s 338 10.780467 13 C s
122 9.174728 5 C s 96 -9.046892 4 C px
419 -9.014992 16 C s 68 -8.178759 3 C s
340 -8.069633 13 C py 151 7.817708 6 C py
392 -7.654490 15 C s 176 -7.064426 7 C s
Vector 174 Occ=0.000000D+00 E= 6.919168D-01
MO Center= 7.9D-02, -1.7D+00, -1.0D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 22.669280 4 C s 68 -17.721651 3 C s
122 15.119193 5 C s 257 -15.033449 10 C s
176 13.306311 7 C s 448 12.707401 17 C py
205 -12.036235 8 C py 96 -11.147186 4 C px
420 -10.406894 16 C px 258 10.030710 10 C px
Vector 175 Occ=0.000000D+00 E= 7.005972D-01
MO Center= 6.5D-01, 2.0D+00, 3.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 1.750970 4 C pz 125 -1.684001 5 C pz
94 -1.491801 4 C pz 121 1.438858 5 C pz
260 1.383644 10 C pz 71 -0.864569 3 C pz
449 -0.849805 17 C pz 395 -0.771325 15 C pz
422 0.741394 16 C pz 206 -0.628824 8 C pz
Vector 176 Occ=0.000000D+00 E= 7.024560D-01
MO Center= 7.2D-02, -3.6D-01, -4.1D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 19.014236 6 C py 286 17.723697 11 C py
257 15.270116 10 C s 176 -15.123963 7 C s
446 12.247269 17 C s 41 -12.013616 2 C s
205 11.191413 8 C py 420 7.944585 16 C px
149 -7.396716 6 C s 394 7.347111 15 C py
Vector 177 Occ=0.000000D+00 E= 7.058627D-01
MO Center= -2.6D-01, -4.3D-01, 7.5D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 11.009916 11 C py 420 8.781160 16 C px
419 8.131273 16 C s 338 -7.452608 13 C s
446 7.451881 17 C s 151 7.251981 6 C py
392 -7.253924 15 C s 549 5.861360 25 H s
258 5.355653 10 C px 177 -5.293018 7 C px
Vector 178 Occ=0.000000D+00 E= 7.130487D-01
MO Center= -3.0D-01, 1.1D+00, -3.0D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 6.138065 7 C pz 152 -3.034524 6 C pz
44 -2.783216 2 C pz 206 -2.416834 8 C pz
287 -1.925300 11 C pz 125 1.717568 5 C pz
341 1.541745 13 C pz 98 -1.344232 4 C pz
71 1.215797 3 C pz 40 -1.081296 2 C pz
Vector 179 Occ=0.000000D+00 E= 7.182678D-01
MO Center= -3.5D-03, -1.5D-01, 3.3D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.485121 7 C pz 152 -2.031542 6 C pz
206 -1.525748 8 C pz 395 1.327640 15 C pz
341 -1.143788 13 C pz 40 -1.067769 2 C pz
67 1.070497 3 C pz 391 -1.066854 15 C pz
260 0.882913 10 C pz 422 -0.864293 16 C pz
Vector 180 Occ=0.000000D+00 E= 7.229143D-01
MO Center= 2.4D-01, -6.5D-01, -1.4D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 3.795318 10 C pz 287 -2.624964 11 C pz
395 -2.266307 15 C pz 449 -2.147755 17 C pz
422 2.112012 16 C pz 341 1.896624 13 C pz
44 1.516797 2 C pz 71 -1.152011 3 C pz
391 1.110877 15 C pz 179 -1.104173 7 C pz
Vector 181 Occ=0.000000D+00 E= 7.254658D-01
MO Center= -7.1D-01, 5.1D-01, 2.7D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -17.554732 11 C py 149 17.011420 6 C s
257 -14.302226 10 C s 176 13.786344 7 C s
95 -12.980906 4 C s 151 -12.023618 6 C py
41 11.558017 2 C s 43 10.637858 2 C py
446 -8.632839 17 C s 392 -8.390620 15 C s
Vector 182 Occ=0.000000D+00 E= 7.296394D-01
MO Center= -6.1D-01, 4.4D-01, -2.2D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 11.829667 7 C s 257 -10.743966 10 C s
41 8.286103 2 C s 338 -8.144383 13 C s
149 7.852296 6 C s 43 7.809116 2 C py
95 -7.541506 4 C s 419 7.521876 16 C s
151 -7.212216 6 C py 69 7.099442 3 C px
Vector 183 Occ=0.000000D+00 E= 7.414177D-01
MO Center= 5.3D-02, 6.9D-01, 2.1D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 13.605179 7 C s 286 -13.243962 11 C py
257 -12.149239 10 C s 178 -7.201727 7 C py
446 -7.135701 17 C s 205 -7.048737 8 C py
151 -6.685669 6 C py 95 6.487308 4 C s
258 6.243432 10 C px 68 -6.110036 3 C s
Vector 184 Occ=0.000000D+00 E= 7.437898D-01
MO Center= 3.2D-01, -3.7D-01, 1.3D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 15.391502 6 C py 286 12.518209 11 C py
446 12.511302 17 C s 257 10.795166 10 C s
205 9.354623 8 C py 394 9.226699 15 C py
420 9.231593 16 C px 393 9.162344 15 C px
419 8.251035 16 C s 176 -7.926507 7 C s
Vector 185 Occ=0.000000D+00 E= 7.445103D-01
MO Center= -3.3D-01, 3.5D-01, -1.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 6.229130 10 C pz 287 -3.833554 11 C pz
449 -2.705177 17 C pz 206 -2.473272 8 C pz
341 1.802439 13 C pz 125 1.715204 5 C pz
179 1.619940 7 C pz 98 -1.532416 4 C pz
152 -1.412493 6 C pz 71 1.153668 3 C pz
Vector 186 Occ=0.000000D+00 E= 7.593261D-01
MO Center= -1.8D-01, 2.9D-01, 8.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 11.450721 13 C s 419 -10.151627 16 C s
284 9.722412 11 C s 176 -8.696214 7 C s
69 -8.113972 3 C px 340 -7.881632 13 C py
286 7.245124 11 C py 124 6.808904 5 C py
393 -6.762716 15 C px 41 -6.328046 2 C s
Vector 187 Occ=0.000000D+00 E= 7.614304D-01
MO Center= -4.6D-02, -1.2D-01, -5.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 2.185225 11 C pz 152 -1.721456 6 C pz
341 -1.336628 13 C pz 175 1.052728 7 C pz
44 0.976860 2 C pz 148 0.971931 6 C pz
422 -0.910015 16 C pz 40 -0.819269 2 C pz
125 0.805019 5 C pz 395 0.795892 15 C pz
Vector 188 Occ=0.000000D+00 E= 7.681283D-01
MO Center= 2.0D-01, -2.8D-01, -7.4D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 15.615315 4 C s 151 14.065663 6 C py
149 -13.702603 6 C s 41 -12.780783 2 C s
257 12.234277 10 C s 286 12.161702 11 C py
176 -11.973958 7 C s 205 9.176396 8 C py
177 8.067972 7 C px 446 7.932326 17 C s
Vector 189 Occ=0.000000D+00 E= 7.686792D-01
MO Center= -6.9D-02, -7.9D-01, 1.5D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 1.697972 11 C pz 445 1.375666 17 C pz
152 -1.042309 6 C pz 341 -0.993212 13 C pz
283 -0.900694 11 C pz 418 -0.855765 16 C pz
449 -0.812835 17 C pz 256 -0.801261 10 C pz
44 0.796554 2 C pz 148 0.708934 6 C pz
Vector 190 Occ=0.000000D+00 E= 7.750461D-01
MO Center= -1.3D-01, -8.0D-01, 5.2D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.536379 7 C pz 152 -2.196889 6 C pz
44 -2.059593 2 C pz 202 -1.352362 8 C pz
422 1.228931 16 C pz 337 -1.205973 13 C pz
287 1.129904 11 C pz 395 -1.134931 15 C pz
71 1.109766 3 C pz 260 -1.092517 10 C pz
Vector 191 Occ=0.000000D+00 E= 7.804498D-01
MO Center= 9.0D-02, 1.0D+00, -2.6D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 19.255521 7 C s 151 -17.185918 6 C py
257 -16.379870 10 C s 338 -14.810930 13 C s
419 13.148234 16 C s 284 -12.379592 11 C s
41 11.972289 2 C s 205 -11.916483 8 C py
286 -11.527138 11 C py 97 -11.222481 4 C py
Vector 192 Occ=0.000000D+00 E= 7.832679D-01
MO Center= 3.6D-01, -4.8D-01, 4.5D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.589763 7 C pz 152 -2.159504 6 C pz
287 1.812474 11 C pz 206 -1.574530 8 C pz
337 -1.518100 13 C pz 449 1.245414 17 C pz
260 -1.086755 10 C pz 40 -0.938122 2 C pz
202 0.789167 8 C pz 422 -0.766271 16 C pz
Vector 193 Occ=0.000000D+00 E= 7.964841D-01
MO Center= -2.8D-01, 1.5D+00, -3.8D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 30.238852 4 C s 392 19.190008 15 C s
149 -17.891667 6 C s 43 -14.973682 2 C py
69 -11.085422 3 C px 178 10.560288 7 C py
203 -10.163250 8 C s 177 9.563991 7 C px
41 -8.961438 2 C s 286 8.551043 11 C py
Vector 194 Occ=0.000000D+00 E= 8.018372D-01
MO Center= 6.2D-01, 1.7D+00, 4.9D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -1.669244 11 C pz 260 1.594260 10 C pz
449 -1.398049 17 C pz 341 1.328418 13 C pz
422 1.142152 16 C pz 395 -1.033743 15 C pz
179 -0.828309 7 C pz 283 0.812643 11 C pz
445 0.791431 17 C pz 67 -0.682082 3 C pz
Vector 195 Occ=0.000000D+00 E= 8.085735D-01
MO Center= 1.8D-01, -1.8D+00, 5.7D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 11.578666 10 C s 122 -11.485278 5 C s
421 -11.455285 16 C py 68 11.324186 3 C s
394 11.220282 15 C py 446 11.094727 17 C s
205 10.421274 8 C py 95 -10.001180 4 C s
96 9.929546 4 C px 393 8.936679 15 C px
Vector 196 Occ=0.000000D+00 E= 8.185711D-01
MO Center= 8.6D-02, -5.1D-01, 1.3D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 3.555031 10 C pz 449 -2.435789 17 C pz
287 -2.414086 11 C pz 179 -1.962470 7 C pz
152 1.727834 6 C pz 256 -1.462782 10 C pz
422 1.125014 16 C pz 341 0.890181 13 C pz
148 -0.871082 6 C pz 125 -0.782185 5 C pz
Vector 197 Occ=0.000000D+00 E= 8.303270D-01
MO Center= 9.6D-02, 4.3D-01, 5.2D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 5.257165 11 C pz 260 -5.221362 10 C pz
152 -4.773713 6 C pz 179 4.509163 7 C pz
44 -2.502558 2 C pz 341 -2.465297 13 C pz
125 2.261607 5 C pz 449 1.926229 17 C pz
175 -1.886743 7 C pz 148 1.566009 6 C pz
Vector 198 Occ=0.000000D+00 E= 8.338600D-01
MO Center= 3.7D-01, 2.1D+00, -6.0D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 39.197176 4 C s 149 -18.411118 6 C s
392 15.833818 15 C s 43 -13.355922 2 C py
203 -12.975239 8 C s 96 -12.804317 4 C px
97 -12.404193 4 C py 448 11.914041 17 C py
41 -10.114726 2 C s 69 -9.912958 3 C px
Vector 199 Occ=0.000000D+00 E= 8.441636D-01
MO Center= -8.5D-01, 2.8D-01, 1.1D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.226513 7 C pz 179 -0.990821 7 C pz
445 0.994554 17 C pz 44 0.793987 2 C pz
283 0.761057 11 C pz 40 -0.739136 2 C pz
152 0.710800 6 C pz 449 -0.666914 17 C pz
422 0.662473 16 C pz 496 0.634778 19 H pz
Vector 200 Occ=0.000000D+00 E= 8.507126D-01
MO Center= 4.2D-01, 6.8D-02, -7.9D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 14.445371 4 C s 176 9.761400 7 C s
178 -9.323144 7 C py 419 9.341026 16 C s
257 -8.787208 10 C s 338 -8.283136 13 C s
258 7.514727 10 C px 97 -6.599297 4 C py
259 -6.379713 10 C py 284 -6.282159 11 C s
Vector 201 Occ=0.000000D+00 E= 8.572925D-01
MO Center= 9.4D-01, -1.8D+00, -2.4D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 12.722927 7 C s 419 12.180729 16 C s
338 -12.021399 13 C s 95 -11.301068 4 C s
257 -10.789800 10 C s 205 -10.049234 8 C py
41 9.435402 2 C s 258 8.871591 10 C px
43 8.666351 2 C py 177 -8.267469 7 C px
Vector 202 Occ=0.000000D+00 E= 8.658084D-01
MO Center= -2.9D-01, 1.1D+00, 5.2D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 17.554102 4 C s 69 -7.741933 3 C px
448 7.704298 17 C py 123 -6.769895 5 C px
43 -6.656376 2 C py 420 -6.354255 16 C px
64 5.863545 3 C s 177 -5.868477 7 C px
257 -5.816519 10 C s 68 -5.642731 3 C s
Vector 203 Occ=0.000000D+00 E= 8.667035D-01
MO Center= 3.6D-01, -8.6D-01, 2.9D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.462214 7 C pz 314 1.326527 12 O pz
148 -1.314627 6 C pz 283 -1.243261 11 C pz
206 -1.229291 8 C pz 256 1.035600 10 C pz
175 0.934522 7 C pz 260 0.936454 10 C pz
287 -0.837062 11 C pz 152 -0.737100 6 C pz
Vector 204 Occ=0.000000D+00 E= 8.712321D-01
MO Center= 2.8D-01, 1.5D+00, -7.1D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 6.523404 4 C s 68 5.445176 3 C s
421 -5.035419 16 C py 123 4.582947 5 C px
257 3.988271 10 C s 65 -3.870735 3 C px
39 -3.505900 2 C py 178 3.496837 7 C py
14 3.438577 1 O s 174 -3.447450 7 C py
Vector 205 Occ=0.000000D+00 E= 8.766675D-01
MO Center= 8.5D-01, -2.2D+00, 2.5D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 14.997634 6 C s 286 -13.283327 11 C py
95 -11.132355 4 C s 394 -10.437190 15 C py
176 9.921044 7 C s 259 -9.685022 10 C py
392 -9.661712 15 C s 122 8.835939 5 C s
257 -8.338038 10 C s 68 -7.449879 3 C s
Vector 206 Occ=0.000000D+00 E= 8.826096D-01
MO Center= -1.3D-03, 2.4D+00, -8.8D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -9.231894 3 C s 64 8.907710 3 C s
151 8.576001 6 C py 69 -8.175466 3 C px
205 -8.022428 8 C py 122 7.712580 5 C s
95 6.494902 4 C s 286 5.920493 11 C py
70 5.886116 3 C py 92 4.871142 4 C px
Vector 207 Occ=0.000000D+00 E= 8.921402D-01
MO Center= -2.9D-01, 3.2D-02, 6.2D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -0.773442 3 C pz 148 -0.739483 6 C pz
40 0.724828 2 C pz 121 0.669549 5 C pz
337 -0.621688 13 C pz 418 0.615324 16 C pz
283 0.591096 11 C pz 125 -0.556698 5 C pz
152 0.535326 6 C pz 445 -0.455965 17 C pz
Vector 208 Occ=0.000000D+00 E= 8.963966D-01
MO Center= 2.0D-01, -2.1D-01, 2.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 6.931973 15 C s 151 -5.106331 6 C py
415 -4.888125 16 C s 118 4.853069 5 C s
70 -4.504674 3 C py 205 4.414455 8 C py
258 -4.078911 10 C px 259 -3.598682 10 C py
123 3.238482 5 C px 286 -3.178892 11 C py
Vector 209 Occ=0.000000D+00 E= 9.072578D-01
MO Center= 2.3D-02, -3.3D-01, 7.5D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 15.242858 13 C s 419 -15.233952 16 C s
176 -10.889754 7 C s 393 -9.428823 15 C px
340 -7.512177 13 C py 43 -7.187324 2 C py
284 6.915044 11 C s 257 6.656442 10 C s
41 -6.586970 2 C s 259 5.876675 10 C py
Vector 210 Occ=0.000000D+00 E= 9.142177D-01
MO Center= 8.4D-02, -4.1D-01, -5.9D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 9.104415 11 C py 68 -6.711853 3 C s
284 6.706718 11 C s 151 5.843262 6 C py
69 -5.609147 3 C px 122 5.084000 5 C s
392 -5.053982 15 C s 96 -4.718717 4 C px
177 -4.640938 7 C px 39 4.541633 2 C py
Vector 211 Occ=0.000000D+00 E= 9.163543D-01
MO Center= 2.4D-01, 2.3D-01, 5.8D-04, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 1.741915 10 C pz 283 -1.649782 11 C pz
148 -1.201395 6 C pz 337 1.129401 13 C pz
202 -1.016072 8 C pz 175 0.908811 7 C pz
121 0.796344 5 C pz 391 -0.740349 15 C pz
179 0.683308 7 C pz 445 -0.657269 17 C pz
Vector 212 Occ=0.000000D+00 E= 9.192418D-01
MO Center= 7.1D-01, 6.5D-03, 1.1D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 23.581858 4 C s 392 12.749311 15 C s
118 9.853275 5 C s 151 -9.879809 6 C py
149 -9.053924 6 C s 420 -8.740288 16 C px
43 -7.765124 2 C py 177 7.720936 7 C px
203 -7.401088 8 C s 284 -7.059951 11 C s
Vector 213 Occ=0.000000D+00 E= 9.242513D-01
MO Center= 4.9D-01, 1.1D+00, -2.7D-04, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 13.698639 8 C py 68 8.333443 3 C s
177 8.251892 7 C px 259 -7.793526 10 C py
258 -6.317478 10 C px 122 -6.098117 5 C s
446 6.003205 17 C s 178 -5.145936 7 C py
173 4.946029 7 C px 145 -4.546780 6 C s
Vector 214 Occ=0.000000D+00 E= 9.324417D-01
MO Center= -6.2D-01, 8.1D-01, -2.9D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.710346 8 C pz 256 -1.695253 10 C pz
283 1.557160 11 C pz 175 -1.066784 7 C pz
94 -0.850142 4 C pz 314 -0.844993 12 O pz
67 0.796075 3 C pz 152 0.688779 6 C pz
148 0.634247 6 C pz 233 -0.538593 9 O pz
Vector 215 Occ=0.000000D+00 E= 9.388030D-01
MO Center= 2.6D-02, -4.0D-01, 1.0D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 7.675575 6 C py 419 6.719532 16 C s
420 6.248930 16 C px 393 6.119650 15 C px
446 6.040730 17 C s 258 5.710100 10 C px
338 -5.587996 13 C s 199 5.511507 8 C s
95 -5.016029 4 C s 174 4.662172 7 C py
Vector 216 Occ=0.000000D+00 E= 9.445832D-01
MO Center= 5.7D-01, -2.4D-01, -1.0D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 27.694419 4 C s 151 -14.100538 6 C py
393 -12.345595 15 C px 420 -12.185066 16 C px
448 10.848893 17 C py 203 -9.708972 8 C s
43 -9.368080 2 C py 340 -9.300412 13 C py
69 -9.128157 3 C px 388 -8.847519 15 C s
Vector 217 Occ=0.000000D+00 E= 9.495719D-01
MO Center= 2.0D-01, 6.9D-01, -5.2D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.633516 2 C py 65 7.135954 3 C px
95 -6.916258 4 C s 147 -6.851263 6 C py
43 6.759746 2 C py 118 6.003748 5 C s
174 5.988355 7 C py 120 -5.667863 5 C py
442 5.400584 17 C s 149 5.077208 6 C s
Vector 218 Occ=0.000000D+00 E= 9.607877D-01
MO Center= 3.7D-01, -1.4D+00, 7.3D-06, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 0.771981 10 C pz 418 -0.557343 16 C pz
175 0.497193 7 C pz 148 -0.488232 6 C pz
256 -0.457612 10 C pz 391 0.434917 15 C pz
287 -0.426134 11 C pz 294 -0.427936 11 C d -1
337 -0.424913 13 C pz 395 -0.418469 15 C pz
Vector 219 Occ=0.000000D+00 E= 9.638159D-01
MO Center= -1.2D-01, -1.1D+00, 4.1D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
418 -1.031772 16 C pz 391 0.993944 15 C pz
148 -0.673621 6 C pz 175 0.662222 7 C pz
202 -0.617800 8 C pz 152 0.597602 6 C pz
287 -0.581082 11 C pz 445 0.560466 17 C pz
40 -0.501040 2 C pz 67 0.470389 3 C pz
Vector 220 Occ=0.000000D+00 E= 9.700989D-01
MO Center= 4.5D-01, -2.7D-01, -2.9D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 10.332404 4 C s 392 8.259140 15 C s
43 -8.056599 2 C py 146 7.940236 6 C px
173 6.815029 7 C px 149 -6.511501 6 C s
178 6.073240 7 C py 199 5.766589 8 C s
64 5.001179 3 C s 336 4.986535 13 C py
Vector 221 Occ=0.000000D+00 E= 9.950157D-01
MO Center= 7.1D-01, -4.9D-01, -2.1D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 11.154672 11 C py 151 9.434866 6 C py
176 -8.402641 7 C s 257 7.859439 10 C s
178 6.989423 7 C py 284 6.413702 11 C s
259 6.323358 10 C py 95 -5.725121 4 C s
334 5.069124 13 C s 38 4.856754 2 C px
Vector 222 Occ=0.000000D+00 E= 9.976459D-01
MO Center= -2.2D-02, 8.8D-01, -1.1D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 11.125380 12 O s 199 -10.004446 8 C s
259 -7.183881 10 C py 388 6.990360 15 C s
177 -6.787273 7 C px 68 -6.401061 3 C s
95 6.241142 4 C s 282 -5.790673 11 C py
178 -5.586299 7 C py 147 5.448571 6 C py
Vector 223 Occ=0.000000D+00 E= 9.990872D-01
MO Center= 6.2D-01, 3.1D-01, 8.9D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 -1.105049 15 C pz 337 1.083187 13 C pz
418 0.988214 16 C pz 283 -0.863691 11 C pz
256 0.788160 10 C pz 445 -0.772970 17 C pz
121 -0.572346 5 C pz 148 0.562914 6 C pz
125 0.414627 5 C pz 161 -0.410943 6 C d 1
Vector 224 Occ=0.000000D+00 E= 1.000309D+00
MO Center= 2.2D-01, -1.7D+00, -1.5D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
444 8.808661 17 C py 419 8.658560 16 C s
338 -8.314045 13 C s 259 -7.898871 10 C py
416 -7.936862 16 C px 253 -7.295363 10 C s
178 -7.037747 7 C py 393 6.815449 15 C px
176 6.024252 7 C s 335 5.805768 13 C px
Vector 225 Occ=0.000000D+00 E= 1.013928D+00
MO Center= -5.4D-01, -8.6D-01, 2.3D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
444 -9.084421 17 C py 95 8.493760 4 C s
281 -7.512148 11 C px 473 -6.731424 18 O s
286 6.685357 11 C py 334 6.662073 13 C s
149 -6.530969 6 C s 254 -6.540190 10 C px
230 6.187312 9 O s 416 6.056589 16 C px
Vector 226 Occ=0.000000D+00 E= 1.036057D+00
MO Center= 4.4D-02, 1.3D+00, -1.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 11.473039 6 C py 419 10.784095 16 C s
446 9.446434 17 C s 286 9.370307 11 C py
393 8.862864 15 C px 313 8.676249 12 O py
420 7.921470 16 C px 178 -7.707888 7 C py
392 -7.567334 15 C s 281 7.460616 11 C px
Vector 227 Occ=0.000000D+00 E= 1.039708D+00
MO Center= -4.6D-02, 1.2D+00, -1.6D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 8.356137 8 C py 311 -6.740987 12 O s
176 -5.934947 7 C s 257 5.760348 10 C s
419 -5.760214 16 C s 200 -5.646968 8 C px
14 5.360223 1 O s 68 4.957810 3 C s
230 -4.977425 9 O s 338 4.966254 13 C s
Vector 228 Occ=0.000000D+00 E= 1.052163D+00
MO Center= 9.2D-02, -8.3D-01, -9.4D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
443 -8.530026 17 C px 199 7.962840 8 C s
415 7.995630 16 C s 313 7.915266 12 O py
255 -7.761271 10 C py 258 7.709028 10 C px
473 -7.349548 18 O s 254 7.176072 10 C px
392 -6.208446 15 C s 284 5.640885 11 C s
Vector 229 Occ=0.000000D+00 E= 1.055591D+00
MO Center= 3.4D-01, -6.5D-01, 2.0D-04, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.253494 7 C pz 337 -1.024662 13 C pz
40 -0.937874 2 C pz 202 -0.852308 8 C pz
67 0.842719 3 C pz 283 0.677275 11 C pz
287 0.598212 11 C pz 148 -0.562294 6 C pz
391 0.550412 15 C pz 121 0.506636 5 C pz
Vector 230 Occ=0.000000D+00 E= 1.067832D+00
MO Center= -4.4D-01, -8.0D-02, 4.4D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 8.081688 4 C s 41 -7.556939 2 C s
14 7.031727 1 O s 172 -6.329033 7 C s
205 6.018928 8 C py 286 5.475860 11 C py
38 5.411629 2 C px 69 -5.335495 3 C px
311 -5.151764 12 O s 338 5.124618 13 C s
Vector 231 Occ=0.000000D+00 E= 1.083510D+00
MO Center= -2.3D-01, 9.5D-01, -3.1D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.341912 7 C pz 40 -1.133819 2 C pz
256 0.951158 10 C pz 445 -0.814634 17 C pz
202 -0.809361 8 C pz 67 0.766167 3 C pz
506 -0.752359 20 H pz 418 0.537245 16 C pz
546 -0.530882 24 H pz 44 -0.494606 2 C pz
Vector 232 Occ=0.000000D+00 E= 1.086566D+00
MO Center= -9.5D-02, -1.0D+00, -1.4D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.492696 3 C s 205 13.132771 8 C py
122 -10.988961 5 C s 285 -10.331718 11 C px
95 -10.206727 4 C s 96 8.772978 4 C px
257 7.384817 10 C s 420 7.275910 16 C px
69 7.058069 3 C px 150 6.115411 6 C px
Vector 233 Occ=0.000000D+00 E= 1.092460D+00
MO Center= 1.9D-02, 3.5D-01, 2.7D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 8.733517 6 C py 311 7.985544 12 O s
37 7.894398 2 C s 118 -7.571370 5 C s
338 -7.067162 13 C s 176 6.836304 7 C s
419 6.806119 16 C s 286 -6.692020 11 C py
200 -6.321508 8 C px 43 6.100687 2 C py
Vector 234 Occ=0.000000D+00 E= 1.098437D+00
MO Center= -1.3D-01, 3.3D-01, 2.5D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 8.913887 4 C s 151 -6.356806 6 C py
38 5.562152 2 C px 415 5.373649 16 C s
146 5.071728 6 C px 64 -4.929444 3 C s
392 4.844074 15 C s 280 -4.499932 11 C s
443 -4.486917 17 C px 311 -4.133755 12 O s
Vector 235 Occ=0.000000D+00 E= 1.113363D+00
MO Center= 6.4D-01, -7.2D-01, 5.8D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 12.205717 3 C s 336 -11.595588 13 C py
281 11.448210 11 C px 176 -9.524557 7 C s
254 9.350833 10 C px 388 -8.927963 15 C s
286 8.622609 11 C py 415 8.517294 16 C s
91 -8.453741 4 C s 443 -8.232864 17 C px
Vector 236 Occ=0.000000D+00 E= 1.120779D+00
MO Center= 9.9D-01, 2.1D+00, -5.3D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.051396 5 C pz 94 -1.707778 4 C pz
148 -1.268728 6 C pz 256 -1.003681 10 C pz
526 -0.998913 22 H pz 67 0.978039 3 C pz
445 0.740557 17 C pz 506 -0.562320 20 H pz
105 0.521779 4 C d -1 98 0.495405 4 C pz
Vector 237 Occ=0.000000D+00 E= 1.130627D+00
MO Center= -2.0D-01, -1.7D-01, 4.8D-04, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.778932 3 C s 122 -10.283041 5 C s
177 8.824338 7 C px 257 8.084565 10 C s
205 7.732949 8 C py 176 -7.582919 7 C s
258 -7.354794 10 C px 282 -6.550852 11 C py
392 6.460305 15 C s 311 5.909727 12 O s
Vector 238 Occ=0.000000D+00 E= 1.132388D+00
MO Center= 2.3D-01, 1.3D+00, -6.5D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 1.329144 10 C pz 67 1.290845 3 C pz
94 -1.292036 4 C pz 152 -1.213041 6 C pz
283 -1.161279 11 C pz 179 1.110135 7 C pz
148 0.887407 6 C pz 175 -0.823069 7 C pz
287 0.584101 11 C pz 132 0.577263 5 C d -1
Vector 239 Occ=0.000000D+00 E= 1.139348D+00
MO Center= -3.5D-01, -7.5D-01, 1.2D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 10.545690 16 C s 258 10.128780 10 C px
338 -8.802078 13 C s 205 -8.242717 8 C py
68 -7.751857 3 C s 201 -6.900988 8 C py
177 -5.702245 7 C px 335 -5.578519 13 C px
149 -5.428623 6 C s 286 5.251371 11 C py
Vector 240 Occ=0.000000D+00 E= 1.146502D+00
MO Center= 4.2D-01, -6.7D-01, -8.7D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 11.127516 6 C py 257 10.893341 10 C s
415 -10.427152 16 C s 205 10.187552 8 C py
446 9.621477 17 C s 37 8.805461 2 C s
122 -8.819031 5 C s 68 8.607376 3 C s
442 8.562241 17 C s 64 -8.491282 3 C s
Vector 241 Occ=0.000000D+00 E= 1.160570D+00
MO Center= 5.9D-01, -2.1D-01, 4.9D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -2.083355 11 C pz 260 1.898028 10 C pz
418 1.464569 16 C pz 391 -1.401051 15 C pz
341 1.028822 13 C pz 148 -0.981078 6 C pz
94 -0.935321 4 C pz 314 0.917041 12 O pz
445 -0.914399 17 C pz 175 0.857801 7 C pz
Vector 242 Occ=0.000000D+00 E= 1.176921D+00
MO Center= 4.3D-01, 1.2D+00, 7.6D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 14.029050 5 C s 91 -12.850467 4 C s
64 12.181330 3 C s 281 -9.890518 11 C px
37 -9.423627 2 C s 334 8.726330 13 C s
253 -8.676748 10 C s 172 -7.698225 7 C s
286 -7.597160 11 C py 176 7.514809 7 C s
Vector 243 Occ=0.000000D+00 E= 1.191586D+00
MO Center= 1.8D-01, -3.3D-01, -9.4D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.892884 2 C pz 121 0.639683 5 C pz
445 -0.619957 17 C pz 67 -0.616261 3 C pz
256 0.618345 10 C pz 546 -0.613433 24 H pz
536 -0.603585 23 H pz 80 -0.514725 3 C d 1
506 0.510111 20 H pz 337 -0.502726 13 C pz
Vector 244 Occ=0.000000D+00 E= 1.197764D+00
MO Center= 2.3D-01, -1.2D+00, 1.6D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 13.128002 8 C py 68 10.098725 3 C s
257 9.986591 10 C s 176 -9.759409 7 C s
419 -9.493208 16 C s 281 -8.781378 11 C px
334 8.444762 13 C s 415 7.870483 16 C s
122 -7.778039 5 C s 253 -7.627838 10 C s
Vector 245 Occ=0.000000D+00 E= 1.207093D+00
MO Center= 6.9D-04, 2.5D-01, -5.4D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.183286 7 C pz 206 -1.555772 8 C pz
44 -1.400603 2 C pz 260 1.235176 10 C pz
148 -1.224994 6 C pz 175 1.075960 7 C pz
152 -0.920365 6 C pz 314 0.878474 12 O pz
13 -0.817800 1 O pz 202 -0.807913 8 C pz
Vector 246 Occ=0.000000D+00 E= 1.221231D+00
MO Center= -1.7D-01, 1.7D+00, 1.5D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 13.201559 7 C s 253 13.113938 10 C s
442 -8.767348 17 C s 257 7.645835 10 C s
176 -7.149434 7 C s 286 7.072041 11 C py
64 -6.964278 3 C s 199 -6.739439 8 C s
39 6.667654 2 C py 68 6.313719 3 C s
Vector 247 Occ=0.000000D+00 E= 1.228263D+00
MO Center= -7.5D-01, 1.4D+00, -5.6D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 28.456995 2 C s 172 -15.121439 7 C s
174 -11.991735 7 C py 255 10.648913 10 C py
442 10.043119 17 C s 64 -9.298055 3 C s
173 8.601364 7 C px 39 -7.746796 2 C py
444 6.974170 17 C py 176 -6.575083 7 C s
Vector 248 Occ=0.000000D+00 E= 1.232681D+00
MO Center= -3.4D-02, -3.7D-02, 2.5D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 2.002521 10 C pz 287 -1.546067 11 C pz
44 1.143859 2 C pz 283 -1.123563 11 C pz
256 1.075663 10 C pz 445 -1.056046 17 C pz
314 0.974708 12 O pz 418 0.944964 16 C pz
449 -0.932035 17 C pz 13 0.921006 1 O pz
Vector 249 Occ=0.000000D+00 E= 1.241208D+00
MO Center= -5.0D-01, 2.0D-01, 8.1D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 26.802108 6 C s 173 -16.403662 7 C px
280 16.154533 11 C s 118 -16.039752 5 C s
253 -15.198653 10 C s 64 -13.830362 3 C s
172 -13.881218 7 C s 91 11.694812 4 C s
415 -10.837110 16 C s 146 -10.289629 6 C px
Vector 250 Occ=0.000000D+00 E= 1.242287D+00
MO Center= -1.6D+00, 1.5D+00, -8.6D-04, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.635166 2 C pz 179 -2.370792 7 C pz
13 1.817692 1 O pz 17 -1.366752 1 O pz
175 1.169355 7 C pz 71 -1.145040 3 C pz
40 -0.972297 2 C pz 152 0.911394 6 C pz
148 -0.694439 6 C pz 9 -0.653747 1 O pz
Vector 251 Occ=0.000000D+00 E= 1.257220D+00
MO Center= -6.4D-01, -1.3D+00, -1.6D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 21.714890 7 C s 442 21.307180 17 C s
145 -17.885564 6 C s 91 -13.180223 4 C s
64 11.993719 3 C s 205 -11.806262 8 C py
176 11.587901 7 C s 415 -11.367106 16 C s
257 -11.238353 10 C s 118 11.052740 5 C s
Vector 252 Occ=0.000000D+00 E= 1.269093D+00
MO Center= -8.9D-01, 5.8D-01, -1.7D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 10.187199 8 C py 64 9.820746 3 C s
199 9.840553 8 C s 91 -9.746298 4 C s
388 8.949176 15 C s 257 8.869286 10 C s
176 -8.779645 7 C s 68 7.122478 3 C s
177 6.773713 7 C px 335 6.254504 13 C px
Vector 253 Occ=0.000000D+00 E= 1.269735D+00
MO Center= -2.1D+00, -2.4D+00, 2.8D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.121214 17 C pz 260 -2.773372 10 C pz
472 2.111890 18 O pz 476 -1.646827 18 O pz
422 -1.309146 16 C pz 179 0.963167 7 C pz
44 -0.953866 2 C pz 287 0.828974 11 C pz
468 -0.739674 18 O pz 256 0.636489 10 C pz
Vector 254 Occ=0.000000D+00 E= 1.277934D+00
MO Center= 1.7D-01, 5.5D-02, -2.6D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 23.271688 11 C s 91 -19.246392 4 C s
118 18.735196 5 C s 145 -18.794793 6 C s
334 -17.138481 13 C s 388 16.997871 15 C s
415 -16.562156 16 C s 254 -15.617071 10 C px
64 13.060443 3 C s 172 10.629291 7 C s
Vector 255 Occ=0.000000D+00 E= 1.288172D+00
MO Center= -9.4D-01, 3.2D-02, 9.2D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 21.769688 10 C s 201 13.893585 8 C py
172 -13.572773 7 C s 37 9.305240 2 C s
173 9.118220 7 C px 91 8.988067 4 C s
64 -8.664121 3 C s 254 -8.600284 10 C px
442 -7.905378 17 C s 257 -7.239066 10 C s
Vector 256 Occ=0.000000D+00 E= 1.289574D+00
MO Center= -3.7D-01, -1.6D-02, -6.6D-04, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.541889 8 C pz 229 1.539366 9 O pz
233 -1.382652 9 O pz 310 -1.351237 12 O pz
314 1.098879 12 O pz 152 -0.855639 6 C pz
287 -0.594489 11 C pz 215 -0.546010 8 C d 1
225 -0.484168 9 O pz 306 0.451282 12 O pz
Vector 257 Occ=0.000000D+00 E= 1.303327D+00
MO Center= -6.4D-02, 4.9D-01, -7.0D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 22.638971 10 C s 388 -13.626899 15 C s
91 -13.174224 4 C s 64 12.994602 3 C s
280 -11.487038 11 C s 442 -10.962729 17 C s
199 -9.791411 8 C s 415 9.674991 16 C s
334 8.983423 13 C s 172 7.940220 7 C s
Vector 258 Occ=0.000000D+00 E= 1.313282D+00
MO Center= 5.1D-01, -1.5D+00, -6.2D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -1.687961 11 C pz 341 1.649888 13 C pz
260 1.602183 10 C pz 206 -1.142388 8 C pz
449 -1.096558 17 C pz 364 1.082023 14 O pz
179 1.040135 7 C pz 445 1.018217 17 C pz
368 -0.951415 14 O pz 350 0.881677 13 C d 1
Vector 259 Occ=0.000000D+00 E= 1.315764D+00
MO Center= -3.2D-01, 1.2D+00, 1.2D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 -14.262593 11 C s 172 13.475643 7 C s
39 10.016964 2 C py 254 9.865229 10 C px
91 -8.997689 4 C s 334 8.162744 13 C s
253 7.472811 10 C s 201 -7.302242 8 C py
388 -7.202158 15 C s 442 -7.103924 17 C s
Vector 260 Occ=0.000000D+00 E= 1.328466D+00
MO Center= 3.9D-01, -3.3D-01, 3.6D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 2.106449 8 C pz 179 -1.585078 7 C pz
341 1.531094 13 C pz 229 1.361889 9 O pz
310 1.293572 12 O pz 152 1.264619 6 C pz
233 -1.205838 9 O pz 364 1.107641 14 O pz
368 -1.043146 14 O pz 148 -0.956514 6 C pz
Vector 261 Occ=0.000000D+00 E= 1.338507D+00
MO Center= 6.6D-01, -1.3D+00, -4.5D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 -18.032036 16 C s 145 17.083970 6 C s
172 -16.999522 7 C s 118 -15.001601 5 C s
91 13.427453 4 C s 64 -11.791839 3 C s
37 11.034391 2 C s 280 10.449085 11 C s
442 7.930707 17 C s 443 7.415277 17 C px
Vector 262 Occ=0.000000D+00 E= 1.349460D+00
MO Center= 9.9D-01, -9.4D-01, 4.0D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 13.303843 2 C s 64 -12.748988 3 C s
253 -8.903937 10 C s 174 -8.847608 7 C py
145 8.624029 6 C s 335 8.230937 13 C px
38 7.481884 2 C px 388 7.337268 15 C s
280 6.868006 11 C s 201 -6.273548 8 C py
Vector 263 Occ=0.000000D+00 E= 1.356122D+00
MO Center= 4.0D-01, 2.1D+00, -4.3D-04, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.131857 7 C pz 132 -0.956191 5 C d -1
152 -0.903093 6 C pz 51 -0.864509 2 C d -1
78 -0.761074 3 C d -1 134 -0.716779 5 C d 1
107 -0.688177 4 C d 1 67 0.639413 3 C pz
53 0.565301 2 C d 1 526 -0.506468 22 H pz
Vector 264 Occ=0.000000D+00 E= 1.367516D+00
MO Center= 2.3D-01, -8.7D-01, 6.5D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -20.403021 15 C s 415 19.274360 16 C s
334 18.893080 13 C s 255 -15.488839 10 C py
442 -13.752004 17 C s 199 13.586320 8 C s
282 10.257276 11 C py 389 8.583838 15 C px
443 -8.381100 17 C px 416 8.281158 16 C px
Vector 265 Occ=0.000000D+00 E= 1.367603D+00
MO Center= 2.0D-01, -6.0D-01, -7.0D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -2.185028 15 C s 415 2.072674 16 C s
334 2.028277 13 C s 255 -1.669042 10 C py
199 1.477526 8 C s 442 -1.476294 17 C s
282 1.096393 11 C py 256 1.060129 10 C pz
389 0.923656 15 C px 443 -0.904031 17 C px
Vector 266 Occ=0.000000D+00 E= 1.374237D+00
MO Center= 2.0D+00, -1.2D+00, 1.0D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 3.103063 11 C pz 341 -3.086849 13 C pz
260 -2.019019 10 C pz 364 -1.598418 14 O pz
368 1.433662 14 O pz 395 1.418227 15 C pz
310 1.078177 12 O pz 314 -0.965157 12 O pz
449 0.879677 17 C pz 337 0.855281 13 C pz
Vector 267 Occ=0.000000D+00 E= 1.377759D+00
MO Center= 5.5D-02, 3.6D-01, -2.0D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 23.383266 10 C s 442 -18.902797 17 C s
37 15.755612 2 C s 255 -15.503754 10 C py
174 -14.640121 7 C py 282 9.877919 11 C py
388 -9.908954 15 C s 444 -9.857756 17 C py
64 -9.757845 3 C s 147 9.493717 6 C py
Vector 268 Occ=0.000000D+00 E= 1.383039D+00
MO Center= 4.6D-01, 9.4D-01, 1.2D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 18.752891 5 C s 174 18.696086 7 C py
199 18.667430 8 C s 37 -16.320839 2 C s
147 -12.848870 6 C py 145 -12.781272 6 C s
253 -11.310693 10 C s 64 9.953956 3 C s
91 -9.245330 4 C s 38 -8.685371 2 C px
Vector 269 Occ=0.000000D+00 E= 1.390366D+00
MO Center= 5.5D-01, 4.3D-01, -6.5D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 12.007246 7 C s 442 11.308323 17 C s
146 8.355769 6 C px 91 8.060004 4 C s
280 -7.454244 11 C s 255 6.489232 10 C py
64 -5.699221 3 C s 118 -5.509920 5 C s
392 5.241737 15 C s 173 5.164557 7 C px
Vector 270 Occ=0.000000D+00 E= 1.405175D+00
MO Center= -4.0D-02, 8.3D-01, -4.4D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.755269 7 C pz 260 -1.455650 10 C pz
287 1.449546 11 C pz 152 -1.289004 6 C pz
175 -1.250499 7 C pz 449 1.000475 17 C pz
44 -0.989267 2 C pz 80 0.901747 3 C d 1
51 -0.820608 2 C d -1 161 0.715838 6 C d 1
Vector 271 Occ=0.000000D+00 E= 1.407570D+00
MO Center= 2.0D-01, 1.3D+00, 1.9D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 -13.631381 10 C py 199 13.078931 8 C s
172 -11.596966 7 C s 442 -10.700620 17 C s
145 -10.434533 6 C s 64 10.358075 3 C s
120 -8.882575 5 C py 39 -7.996234 2 C py
37 6.426046 2 C s 200 6.075846 8 C px
Vector 272 Occ=0.000000D+00 E= 1.410644D+00
MO Center= 4.0D-01, -3.4D-01, 3.4D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 1.062412 15 C d 1 431 0.873135 16 C d 1
186 -0.835898 7 C d -1 107 -0.821567 4 C d 1
337 0.684228 13 C pz 267 -0.678247 10 C d -1
40 0.643658 2 C pz 80 -0.545386 3 C d 1
445 -0.524186 17 C pz 152 0.427694 6 C pz
Vector 273 Occ=0.000000D+00 E= 1.411259D+00
MO Center= -3.6D-01, 5.2D-01, 8.5D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 11.051590 8 C s 172 -7.451494 7 C s
255 -6.558655 10 C py 200 6.355497 8 C px
253 -6.050124 10 C s 39 -5.447451 2 C py
68 4.976675 3 C s 415 4.537823 16 C s
254 4.496312 10 C px 65 -4.394288 3 C px
Vector 274 Occ=0.000000D+00 E= 1.418532D+00
MO Center= 1.7D-01, -2.0D+00, -8.2D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 10.071906 5 C s 257 -9.654508 10 C s
389 9.276250 15 C px 37 -9.114305 2 C s
176 8.893700 7 C s 205 -8.432465 8 C py
145 -8.312622 6 C s 416 8.330050 16 C px
68 -7.614685 3 C s 174 7.248532 7 C py
Vector 275 Occ=0.000000D+00 E= 1.426575D+00
MO Center= 3.1D-01, 2.7D-02, -8.8D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 14.184130 4 C s 149 -8.805341 6 C s
442 -8.161905 17 C s 392 6.317137 15 C s
415 5.692435 16 C s 43 -4.862089 2 C py
284 -4.803052 11 C s 280 4.606665 11 C s
334 -4.604131 13 C s 443 -4.542331 17 C px
Vector 276 Occ=0.000000D+00 E= 1.427413D+00
MO Center= -1.5D-01, 2.1D+00, 5.1D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 14.815400 8 C s 118 -11.139243 5 C s
95 9.535944 4 C s 174 9.457095 7 C py
39 9.134119 2 C py 68 -9.025275 3 C s
96 -7.047254 4 C px 200 6.966567 8 C px
254 6.775211 10 C px 65 6.741110 3 C px
Vector 277 Occ=0.000000D+00 E= 1.444504D+00
MO Center= 8.5D-01, 3.8D-01, -3.9D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -9.468347 5 C s 118 9.201891 5 C s
149 -8.872583 6 C s 392 8.707685 15 C s
91 -8.517917 4 C s 68 7.992768 3 C s
340 6.888843 13 C py 97 -6.181351 4 C py
95 6.147365 4 C s 284 -5.930386 11 C s
Vector 278 Occ=0.000000D+00 E= 1.459500D+00
MO Center= 3.4D-01, 1.0D+00, -4.3D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.008249 3 C d -1 256 0.982790 10 C pz
105 -0.871489 4 C d -1 310 -0.714966 12 O pz
296 -0.686530 11 C d 1 456 -0.633697 17 C d -1
132 -0.611883 5 C d -1 159 -0.608128 6 C d -1
431 -0.581292 16 C d 1 148 -0.550116 6 C pz
Vector 279 Occ=0.000000D+00 E= 1.461086D+00
MO Center= 4.9D-01, -1.7D+00, 6.7D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 17.121212 13 C s 280 -11.849159 11 C s
173 -9.624778 7 C px 37 -9.506340 2 C s
390 -8.450473 15 C py 442 -8.399269 17 C s
335 -8.308819 13 C px 254 8.095162 10 C px
444 8.092366 17 C py 419 8.051236 16 C s
Vector 280 Occ=0.000000D+00 E= 1.465999D+00
MO Center= 3.7D-02, -9.5D-01, 3.3D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 1.203900 11 C pz 260 -1.041210 10 C pz
283 -0.937006 11 C pz 269 -0.776485 10 C d 1
429 -0.722442 16 C d -1 152 -0.714792 6 C pz
188 0.699343 7 C d 1 431 -0.690766 16 C d 1
213 -0.684013 8 C d -1 402 0.641421 15 C d -1
Vector 281 Occ=0.000000D+00 E= 1.470691D+00
MO Center= -2.5D-02, 9.6D-01, -9.7D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 10.229793 4 C s 419 -9.008003 16 C s
37 -8.751959 2 C s 338 8.055609 13 C s
174 7.476492 7 C py 420 -7.197577 16 C px
199 6.861273 8 C s 393 -6.797834 15 C px
43 -6.644563 2 C py 145 6.587012 6 C s
Vector 282 Occ=0.000000D+00 E= 1.482726D+00
MO Center= 1.6D-01, 3.5D-01, 1.2D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 16.303858 8 C s 172 -11.372809 7 C s
334 9.038671 13 C s 37 8.660658 2 C s
286 8.526094 11 C py 442 -8.510593 17 C s
255 -8.295406 10 C py 257 8.321717 10 C s
446 7.513755 17 C s 151 7.306634 6 C py
Vector 283 Occ=0.000000D+00 E= 1.491159D+00
MO Center= 2.3D-01, 3.8D-01, 1.2D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 15.718281 8 C s 151 -13.088037 6 C py
257 -10.075943 10 C s 174 8.782643 7 C py
176 8.778599 7 C s 145 -8.153372 6 C s
286 -7.809655 11 C py 446 -7.660483 17 C s
253 -7.302618 10 C s 41 7.099862 2 C s
Vector 284 Occ=0.000000D+00 E= 1.503334D+00
MO Center= -2.2D-01, -2.3D-01, -2.4D-04, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -1.136191 10 C d -1 202 1.093439 8 C pz
186 0.982092 7 C d -1 215 -0.986007 8 C d 1
404 0.601519 15 C d 1 206 -0.575569 8 C pz
107 0.551751 4 C d 1 431 0.513104 16 C d 1
152 -0.501942 6 C pz 134 -0.490888 5 C d 1
Vector 285 Occ=0.000000D+00 E= 1.508711D+00
MO Center= 2.1D-01, 1.8D+00, 5.2D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 12.491718 2 C s 118 -12.505737 5 C s
91 10.441596 4 C s 66 8.225780 3 C py
172 8.162504 7 C s 64 -7.869114 3 C s
93 -7.812789 4 C py 146 7.396262 6 C px
173 6.138837 7 C px 145 -5.394875 6 C s
Vector 286 Occ=0.000000D+00 E= 1.510674D+00
MO Center= 1.1D-01, 2.2D-01, 4.1D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 14.348234 10 C px 444 14.229837 17 C py
95 -12.598485 4 C s 255 10.108279 10 C py
281 9.995542 11 C px 442 9.616103 17 C s
416 -8.897600 16 C px 280 -8.135500 11 C s
420 8.010200 16 C px 39 -7.713170 2 C py
Vector 287 Occ=0.000000D+00 E= 1.533621D+00
MO Center= 8.4D-01, -1.4D+00, -4.5D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 11.103752 11 C s 336 -7.363509 13 C py
254 -7.124039 10 C px 95 -6.170956 4 C s
388 -5.945343 15 C s 338 -5.671055 13 C s
43 5.210389 2 C py 419 5.010100 16 C s
37 4.944048 2 C s 91 4.942897 4 C s
Vector 288 Occ=0.000000D+00 E= 1.543726D+00
MO Center= 3.6D-01, -1.2D+00, 1.1D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 9.999131 7 C s 338 -9.609513 13 C s
419 9.409514 16 C s 146 9.106252 6 C px
442 8.903645 17 C s 39 -7.725669 2 C py
120 7.743608 5 C py 286 -7.467239 11 C py
173 7.353108 7 C px 257 -7.164597 10 C s
Vector 289 Occ=0.000000D+00 E= 1.553360D+00
MO Center= -3.2D-02, -1.2D+00, 4.4D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 16.395909 17 C s 334 -13.926045 13 C s
281 11.897274 11 C px 254 11.737321 10 C px
173 -9.043023 7 C px 415 -8.858575 16 C s
417 -8.320154 16 C py 146 -7.277503 6 C px
253 6.250813 10 C s 39 6.123978 2 C py
Vector 290 Occ=0.000000D+00 E= 1.566417D+00
MO Center= -1.2D+00, 1.5D+00, -5.3D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 9.069906 7 C px 254 -9.055104 10 C px
201 8.110500 8 C py 146 7.849760 6 C px
37 7.035102 2 C s 69 7.041637 3 C px
281 -6.062690 11 C px 64 -5.951595 3 C s
340 5.831360 13 C py 199 -5.796208 8 C s
Vector 291 Occ=0.000000D+00 E= 1.572865D+00
MO Center= -6.3D-01, -6.0D-01, -1.3D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.439917 8 C s 95 6.631415 4 C s
174 6.094985 7 C py 388 5.113432 15 C s
340 -5.079531 13 C py 253 -4.589813 10 C s
420 -4.588140 16 C px 145 -4.544396 6 C s
68 -4.419280 3 C s 448 4.422224 17 C py
Vector 292 Occ=0.000000D+00 E= 1.597778D+00
MO Center= 4.3D-01, 1.8D+00, 9.0D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.432700 6 C pz 125 -1.275923 5 C pz
134 1.206086 5 C d 1 71 -1.198867 3 C pz
98 1.202191 4 C pz 44 1.163420 2 C pz
148 -1.150250 6 C pz 105 1.132850 4 C d -1
179 -1.079071 7 C pz 67 1.007359 3 C pz
Vector 293 Occ=0.000000D+00 E= 1.598513D+00
MO Center= 8.4D-01, 2.8D+00, -9.1D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 18.348129 4 C s 149 -11.605462 6 C s
43 -9.873565 2 C py 69 -9.459903 3 C px
286 7.889776 11 C py 41 -7.598586 2 C s
392 7.446717 15 C s 96 -7.373790 4 C px
199 6.499193 8 C s 203 -6.356695 8 C s
Vector 294 Occ=0.000000D+00 E= 1.600525D+00
MO Center= -1.3D+00, -2.0D+00, 6.8D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 -11.178982 17 C s 280 10.589410 11 C s
173 10.299713 7 C px 254 -9.403795 10 C px
420 -8.417788 16 C px 37 7.700540 2 C s
151 -7.606235 6 C py 172 -7.387659 7 C s
255 -7.370140 10 C py 39 -6.968184 2 C py
Vector 295 Occ=0.000000D+00 E= 1.615880D+00
MO Center= 4.7D-01, -2.4D+00, 2.6D-04, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 -1.312619 16 C d -1 337 -1.284689 13 C pz
402 1.284641 15 C d -1 422 1.265896 16 C pz
445 1.265492 17 C pz 283 1.234755 11 C pz
449 -1.211360 17 C pz 341 1.200835 13 C pz
395 -1.195419 15 C pz 418 -1.137938 16 C pz
Vector 296 Occ=0.000000D+00 E= 1.619311D+00
MO Center= 3.9D-01, -4.9D-01, -1.1D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -18.371505 11 C px 146 17.675916 6 C px
173 17.581694 7 C px 254 -16.554761 10 C px
444 -15.843689 17 C py 174 -15.639366 7 C py
255 -15.647570 10 C py 39 -14.813538 2 C py
37 14.060691 2 C s 147 12.856853 6 C py
Vector 297 Occ=0.000000D+00 E= 1.627809D+00
MO Center= -1.3D+00, 2.3D-01, 2.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 10.094640 8 C s 253 -9.166283 10 C s
172 -8.451069 7 C s 254 8.331944 10 C px
444 7.735252 17 C py 95 -6.783561 4 C s
416 -5.865312 16 C px 336 -5.593482 13 C py
281 5.361379 11 C px 338 -5.268038 13 C s
Vector 298 Occ=0.000000D+00 E= 1.657684D+00
MO Center= 5.3D-01, -1.7D-01, 8.0D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 1.126529 11 C d 1 269 1.097871 10 C d 1
105 -0.951724 4 C d -1 134 -0.904432 5 C d 1
161 0.843063 6 C d 1 431 -0.844993 16 C d 1
456 -0.839637 17 C d -1 175 -0.764529 7 C pz
98 -0.750402 4 C pz 44 -0.743491 2 C pz
Vector 299 Occ=0.000000D+00 E= 1.692869D+00
MO Center= -8.0D-01, -8.9D-01, 7.5D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 9.290050 11 C s 145 -7.715722 6 C s
259 -6.468511 10 C py 442 -6.033435 17 C s
173 5.973419 7 C px 254 -5.977752 10 C px
178 -5.907461 7 C py 549 4.938341 25 H s
419 4.896535 16 C s 338 -4.850444 13 C s
Vector 300 Occ=0.000000D+00 E= 1.698689D+00
MO Center= 2.4D-02, 9.8D-01, -9.9D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -1.284971 6 C d 1 132 1.221352 5 C d -1
188 -1.212853 7 C d 1 51 -0.963343 2 C d -1
107 0.965323 4 C d 1 80 0.896699 3 C d 1
294 0.656789 11 C d -1 186 -0.615999 7 C d -1
287 -0.616207 11 C pz 159 0.611330 6 C d -1
Vector 301 Occ=0.000000D+00 E= 1.700062D+00
MO Center= 3.7D-02, 5.7D-01, 6.4D-04, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 8.426640 8 C s 37 -6.286885 2 C s
282 5.786337 11 C py 336 5.633771 13 C py
280 -5.218950 11 C s 174 5.176446 7 C py
255 -4.614275 10 C py 286 4.084967 11 C py
257 3.855285 10 C s 39 3.710287 2 C py
Vector 302 Occ=0.000000D+00 E= 1.717277D+00
MO Center= 1.2D-01, -3.9D-01, -1.4D-04, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
444 9.890690 17 C py 255 8.631417 10 C py
254 7.152892 10 C px 281 7.089380 11 C px
416 -6.165793 16 C px 442 6.134329 17 C s
39 5.642328 2 C py 173 -5.510995 7 C px
37 -5.396238 2 C s 174 5.111122 7 C py
Vector 303 Occ=0.000000D+00 E= 1.743975D+00
MO Center= 4.8D-01, -1.6D+00, 7.5D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 4.825509 10 C s 280 -4.515074 11 C s
147 -4.096872 6 C py 120 -3.503516 5 C py
334 -3.519648 13 C s 421 -3.008199 16 C py
393 -2.822547 15 C px 151 -2.710194 6 C py
529 2.671415 23 H s 390 2.647612 15 C py
Vector 304 Occ=0.000000D+00 E= 1.751512D+00
MO Center= 2.7D-01, 1.1D+00, 2.7D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 7.532747 6 C s 95 7.058093 4 C s
172 -4.686544 7 C s 281 -4.150894 11 C px
280 -3.977692 11 C s 201 3.862331 8 C py
174 3.811222 7 C py 10 3.572406 1 O s
43 -3.372237 2 C py 388 3.348060 15 C s
Vector 305 Occ=0.000000D+00 E= 1.768216D+00
MO Center= 5.6D-01, 5.5D-01, 4.5D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 7.785299 11 C s 145 -5.808589 6 C s
257 5.116837 10 C s 177 4.662843 7 C px
172 -4.584066 7 C s 68 4.405072 3 C s
176 -4.382089 7 C s 258 -4.112260 10 C px
39 -3.951913 2 C py 205 3.934219 8 C py
Vector 306 Occ=0.000000D+00 E= 1.783045D+00
MO Center= 8.3D-01, 3.9D-01, -3.6D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 7.249868 10 C s 176 -6.295133 7 C s
257 5.480605 10 C s 338 4.959663 13 C s
174 -4.768695 7 C py 286 4.725034 11 C py
419 -4.596656 16 C s 388 -4.405371 15 C s
123 4.366898 5 C px 205 4.328864 8 C py
Vector 307 Occ=0.000000D+00 E= 1.802606D+00
MO Center= 1.3D-01, -2.7D-02, 1.8D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 6.732714 11 C py 199 6.496501 8 C s
419 6.014540 16 C s 151 5.938659 6 C py
280 -5.859459 11 C s 201 5.517462 8 C py
173 5.460447 7 C px 172 -5.101111 7 C s
338 -4.891851 13 C s 149 -4.506191 6 C s
Vector 308 Occ=0.000000D+00 E= 1.829174D+00
MO Center= -1.4D-01, -4.7D-01, 3.9D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 15.792872 8 C s 118 12.323083 5 C s
145 -9.128165 6 C s 254 8.770656 10 C px
91 -8.661753 4 C s 253 -7.776699 10 C s
280 -5.693856 11 C s 442 5.525098 17 C s
334 5.390976 13 C s 469 -5.183579 18 O s
Vector 309 Occ=0.000000D+00 E= 1.836530D+00
MO Center= -3.8D-01, 2.3D+00, -3.7D-05, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 21.242383 4 C s 91 -15.108613 4 C s
64 13.218007 3 C s 37 -12.530251 2 C s
43 -11.306689 2 C py 118 10.940017 5 C s
392 9.873624 15 C s 205 -9.630655 8 C py
173 -9.463063 7 C px 149 -8.829805 6 C s
Vector 310 Occ=0.000000D+00 E= 1.859012D+00
MO Center= 1.7D+00, -2.1D+00, -1.2D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 15.995036 13 C s 415 13.591973 16 C s
280 -13.308646 11 C s 388 -12.991464 15 C s
442 -12.951326 17 C s 255 -7.419734 10 C py
282 6.661635 11 C py 335 -6.133476 13 C px
253 5.983063 10 C s 118 -5.757454 5 C s
Vector 311 Occ=0.000000D+00 E= 1.873842D+00
MO Center= 1.1D+00, -1.4D+00, -1.1D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -10.499789 15 C s 91 10.417851 4 C s
415 9.862275 16 C s 118 -9.474799 5 C s
145 8.682070 6 C s 64 -8.121387 3 C s
334 7.000962 13 C s 286 6.613195 11 C py
178 6.562309 7 C py 176 -6.367148 7 C s
Vector 312 Occ=0.000000D+00 E= 1.882553D+00
MO Center= -8.6D-02, 8.4D-01, -1.2D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 25.668280 4 C s 91 -21.126312 4 C s
118 19.569702 5 C s 64 17.380860 3 C s
145 -11.380469 6 C s 149 -10.186408 6 C s
392 9.820889 15 C s 448 8.351884 17 C py
41 -8.085701 2 C s 203 -7.702252 8 C s
Vector 313 Occ=0.000000D+00 E= 1.889130D+00
MO Center= -1.6D+00, 4.4D-02, 1.3D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.520307 7 C pz 260 -1.242324 10 C pz
44 -1.020281 2 C pz 213 1.004299 8 C d -1
240 -0.888721 9 O d -1 449 0.857865 17 C pz
152 -0.682735 6 C pz 269 0.492197 10 C d 1
287 0.491294 11 C pz 175 -0.487117 7 C pz
Vector 314 Occ=0.000000D+00 E= 1.896928D+00
MO Center= -2.9D-01, 2.3D-01, 9.3D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 12.188676 8 C s 253 -10.016904 10 C s
255 -6.914023 10 C py 172 -6.076803 7 C s
64 5.497872 3 C s 282 4.932028 11 C py
281 -4.070233 11 C px 336 4.083935 13 C py
389 4.078021 15 C px 335 -3.902402 13 C px
Vector 315 Occ=0.000000D+00 E= 1.917570D+00
MO Center= 5.3D-01, -2.1D-01, -6.5D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 9.071321 4 C s 91 -7.325306 4 C s
145 -7.035289 6 C s 442 -6.508504 17 C s
118 6.311719 5 C s 254 -6.192023 10 C px
281 -6.017018 11 C px 173 5.813510 7 C px
151 -5.484466 6 C py 201 5.179989 8 C py
Vector 316 Occ=0.000000D+00 E= 1.937684D+00
MO Center= -6.8D-01, -1.2D-01, 8.1D-05, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 14.144081 17 C s 37 12.994633 2 C s
334 -11.524321 13 C s 388 9.612615 15 C s
255 9.431088 10 C py 253 -9.218489 10 C s
280 9.041248 11 C s 415 -8.936260 16 C s
172 -8.544285 7 C s 64 -8.201146 3 C s
Vector 317 Occ=0.000000D+00 E= 1.943435D+00
MO Center= 5.8D-01, -2.0D+00, 7.7D-05, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.903391 13 C d -1 375 -0.725945 14 O d -1
483 -0.707409 18 O d -1 260 0.590737 10 C pz
556 -0.505669 25 H pz 296 0.495710 11 C d 1
283 -0.472359 11 C pz 449 -0.462948 17 C pz
404 -0.410752 15 C d 1 152 -0.390632 6 C pz
Vector 318 Occ=0.000000D+00 E= 1.947332D+00
MO Center= -2.4D-01, -7.3D-01, 1.3D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.668858 8 C s 64 7.125190 3 C s
145 7.160304 6 C s 37 -6.642375 2 C s
415 -6.300659 16 C s 254 5.823561 10 C px
442 5.519264 17 C s 118 -5.405784 5 C s
253 -4.903601 10 C s 307 -4.140660 12 O s
Vector 319 Occ=0.000000D+00 E= 1.965313D+00
MO Center= -1.2D+00, 1.3D+00, -3.6D-04, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.884740 1 O d -1 51 -0.753749 2 C d -1
310 -0.648297 12 O pz 496 -0.599315 19 H pz
260 0.515488 10 C pz 323 -0.513667 12 O d 1
287 -0.497309 11 C pz 80 0.453190 3 C d 1
78 -0.435049 3 C d -1 294 0.430628 11 C d -1
Vector 320 Occ=0.000000D+00 E= 2.000046D+00
MO Center= 1.4D-01, 4.0D-01, 5.0D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 12.399489 3 C s 37 -10.804056 2 C s
415 9.285100 16 C s 199 8.649514 8 C s
442 -8.211204 17 C s 174 7.338927 7 C py
145 6.087820 6 C s 38 -5.867768 2 C px
118 -5.071384 5 C s 443 -5.082696 17 C px
Vector 321 Occ=0.000000D+00 E= 2.030688D+00
MO Center= 8.2D-01, 2.1D+00, -5.3D-05, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 16.442224 7 C s 145 -13.925352 6 C s
37 -12.982609 2 C s 64 10.964244 3 C s
415 -7.797443 16 C s 388 7.412279 15 C s
38 -6.140827 2 C px 92 5.708551 4 C px
199 -5.611635 8 C s 253 5.427459 10 C s
Vector 322 Occ=0.000000D+00 E= 2.031774D+00
MO Center= 2.6D-02, -3.1D-01, 1.2D-04, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 17.790841 16 C s 388 -15.604300 15 C s
145 -8.500872 6 C s 280 -7.398478 11 C s
442 -7.260725 17 C s 172 7.027768 7 C s
64 6.449660 3 C s 334 6.197322 13 C s
37 -5.849178 2 C s 335 -5.822366 13 C px
Vector 323 Occ=0.000000D+00 E= 2.052402D+00
MO Center= 1.9D-01, -1.0D+00, -5.2D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 -16.215199 17 C s 253 15.391510 10 C s
415 7.578513 16 C s 443 -6.439160 17 C px
255 -5.962526 10 C py 145 -5.638051 6 C s
259 -5.534217 10 C py 280 -5.455408 11 C s
118 5.181379 5 C s 281 4.872820 11 C px
Vector 324 Occ=0.000000D+00 E= 2.056807D+00
MO Center= -1.8D-01, 1.6D-01, 2.0D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -0.960329 6 C d -1 51 0.910525 2 C d -1
456 0.706542 17 C d -1 186 0.651349 7 C d -1
310 -0.638836 12 O pz 348 -0.633509 13 C d -1
80 -0.609073 3 C d 1 431 0.584055 16 C d 1
24 -0.572217 1 O d -1 132 -0.569158 5 C d -1
Vector 325 Occ=0.000000D+00 E= 2.066438D+00
MO Center= -2.6D-01, 2.6D-01, 5.6D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 15.268417 6 C s 415 14.312712 16 C s
37 12.640534 2 C s 172 -11.992830 7 C s
173 -10.550533 7 C px 388 -10.234557 15 C s
442 -9.804683 17 C s 118 -9.515525 5 C s
253 8.598282 10 C s 64 -8.400481 3 C s
Vector 326 Occ=0.000000D+00 E= 2.070492D+00
MO Center= -7.1D-01, 4.5D-01, -6.7D-06, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.024902 7 C pz 152 -0.843699 6 C pz
53 -0.811829 2 C d 1 26 -0.692105 1 O d 1
13 0.591184 1 O pz 242 -0.577667 9 O d 1
260 0.571104 10 C pz 202 -0.557543 8 C pz
294 -0.524125 11 C d -1 125 0.495771 5 C pz
Vector 327 Occ=0.000000D+00 E= 2.095030D+00
MO Center= 6.8D-01, 2.6D-01, -3.8D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 22.253855 6 C s 172 -18.731433 7 C s
37 16.433402 2 C s 173 -14.368998 7 C px
199 -14.271351 8 C s 64 -13.134239 3 C s
118 -13.121665 5 C s 174 -12.985367 7 C py
146 -11.663674 6 C px 91 11.209852 4 C s
Vector 328 Occ=0.000000D+00 E= 2.113464D+00
MO Center= -4.8D-01, -5.9D-02, -3.5D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.954312 2 C d 1 348 -0.717602 13 C d -1
26 0.699882 1 O d 1 456 0.628357 17 C d -1
429 0.563367 16 C d -1 13 -0.550242 1 O pz
458 0.548081 17 C d 1 78 -0.535288 3 C d -1
188 -0.535869 7 C d 1 294 -0.526150 11 C d -1
Vector 329 Occ=0.000000D+00 E= 2.115609D+00
MO Center= 2.8D-01, 5.8D-01, 1.6D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 13.139542 8 C s 118 11.691248 5 C s
37 -11.243656 2 C s 91 -11.249377 4 C s
174 10.920129 7 C py 64 8.212157 3 C s
200 7.663828 8 C px 147 -7.319469 6 C py
255 -6.420957 10 C py 38 -5.960953 2 C px
Vector 330 Occ=0.000000D+00 E= 2.120639D+00
MO Center= 6.7D-01, 8.0D-01, 1.3D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 15.475486 7 C s 145 -13.802412 6 C s
199 -11.136068 8 C s 91 -10.055980 4 C s
95 -9.447797 4 C s 64 8.232815 3 C s
254 -8.057153 10 C px 118 7.222775 5 C s
173 7.087827 7 C px 200 -6.362389 8 C px
Vector 331 Occ=0.000000D+00 E= 2.124357D+00
MO Center= -1.3D+00, -1.2D+00, 1.5D-04, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
458 1.140641 17 C d 1 485 0.946803 18 O d 1
287 0.867027 11 C pz 472 -0.805810 18 O pz
260 -0.798282 10 C pz 53 -0.599155 2 C d 1
341 -0.516142 13 C pz 429 0.487388 16 C d -1
26 -0.475046 1 O d 1 13 0.472174 1 O pz
Vector 332 Occ=0.000000D+00 E= 2.168392D+00
MO Center= -8.5D-01, -9.1D-01, 3.3D-04, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 -16.789021 8 C s 200 -16.101502 8 C px
172 15.675702 7 C s 255 15.157376 10 C py
174 -11.809067 7 C py 253 11.166266 10 C s
442 9.170155 17 C s 145 -8.762202 6 C s
281 8.782411 11 C px 254 7.249889 10 C px
Vector 333 Occ=0.000000D+00 E= 2.176522D+00
MO Center= 5.3D-01, 1.4D+00, -9.9D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 12.491871 7 C s 146 8.777030 6 C px
145 -7.791413 6 C s 199 -7.392551 8 C s
68 6.664098 3 C s 64 -5.798300 3 C s
173 5.781519 7 C px 419 -5.324153 16 C s
122 -5.164268 5 C s 151 -5.121965 6 C py
Vector 334 Occ=0.000000D+00 E= 2.236046D+00
MO Center= 7.4D-01, -1.0D+00, -2.5D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 30.595631 11 C s 253 -27.217477 10 C s
388 18.173406 15 C s 415 -17.018635 16 C s
254 -15.593123 10 C px 334 -13.799584 13 C s
281 -12.621941 11 C px 335 11.985532 13 C px
442 11.807082 17 C s 443 9.917744 17 C px
Vector 335 Occ=0.000000D+00 E= 2.247629D+00
MO Center= 1.2D+00, -7.7D-01, 2.3D-05, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 0.955474 13 C d 1 161 -0.817015 6 C d 1
188 -0.753286 7 C d 1 269 0.744434 10 C d 1
377 0.741450 14 O d 1 296 0.715691 11 C d 1
364 0.717367 14 O pz 159 -0.697549 6 C d -1
213 0.687310 8 C d -1 321 -0.649796 12 O d -1
Vector 336 Occ=0.000000D+00 E= 2.257672D+00
MO Center= 2.8D-01, -6.3D-01, 1.0D-04, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 21.350216 11 C s 253 -18.030468 10 C s
388 14.879950 15 C s 334 -13.244586 13 C s
254 -11.171320 10 C px 335 11.087572 13 C px
415 -11.134737 16 C s 442 10.353758 17 C s
281 -8.739278 11 C px 282 -8.251713 11 C py
Vector 337 Occ=0.000000D+00 E= 2.331433D+00
MO Center= -1.4D+00, -2.6D-02, -1.4D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 1.643949 8 C d 1 229 -1.181427 9 O pz
186 -1.059745 7 C d -1 242 1.060485 9 O d 1
267 0.973597 10 C d -1 456 0.787238 17 C d -1
53 -0.674050 2 C d 1 296 -0.649777 11 C d 1
269 -0.600258 10 C d 1 51 -0.559447 2 C d -1
Vector 338 Occ=0.000000D+00 E= 2.342078D+00
MO Center= 5.7D-01, -8.9D-01, 2.1D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 11.352837 10 C s 281 9.096816 11 C px
388 -7.483791 15 C s 254 6.369432 10 C px
280 -6.272067 11 C s 335 -5.860193 13 C px
282 4.510678 11 C py 307 -4.347045 12 O s
469 -3.988236 18 O s 311 -3.386919 12 O s
Vector 339 Occ=0.000000D+00 E= 2.397040D+00
MO Center= 1.4D+00, -1.1D+00, -3.1D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 1.348810 13 C d 1 294 1.028736 11 C d -1
364 0.897140 14 O pz 377 0.863056 14 O d 1
321 0.829034 12 O d -1 161 0.782770 6 C d 1
152 -0.767517 6 C pz 188 0.767013 7 C d 1
269 -0.764294 10 C d 1 213 -0.736417 8 C d -1
Vector 340 Occ=0.000000D+00 E= 2.420691D+00
MO Center= -1.4D+00, 1.7D+00, -2.6D-04, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.181634 1 O s 488 -6.310640 19 H s
199 -4.253577 8 C s 253 4.140509 10 C s
12 3.918779 1 O py 498 -3.743411 20 H s
54 -3.701827 2 C d 2 176 3.620857 7 C s
280 -3.490078 11 C s 257 -3.365594 10 C s
Vector 341 Occ=0.000000D+00 E= 2.434242D+00
MO Center= -4.0D-01, -6.6D-01, 1.6D-04, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 -6.760595 8 C py 257 -6.620668 10 C s
307 6.388079 12 O s 176 6.218737 7 C s
280 -5.899928 11 C s 446 -5.526011 17 C s
469 -5.335889 18 O s 548 4.556474 25 H s
286 -4.318513 11 C py 10 4.253192 1 O s
Vector 342 Occ=0.000000D+00 E= 2.476744D+00
MO Center= -1.7D+00, 1.2D+00, -7.4D-05, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 6.276505 10 C s 172 5.804954 7 C s
469 5.767080 18 O s 199 -5.581941 8 C s
442 -5.299683 17 C s 37 -4.969539 2 C s
145 -4.649106 6 C s 280 -4.572201 11 C s
14 4.280817 1 O s 200 -3.597727 8 C px
Vector 343 Occ=0.000000D+00 E= 2.511010D+00
MO Center= -1.7D+00, -1.6D+00, 4.6D-04, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 6.686167 16 C s 338 -6.483065 13 C s
258 5.920729 10 C px 145 4.918740 6 C s
176 4.821493 7 C s 443 -4.629749 17 C px
442 4.449743 17 C s 473 -4.467660 18 O s
447 -4.408265 17 C px 280 -4.033603 11 C s
Vector 344 Occ=0.000000D+00 E= 2.554965D+00
MO Center= -9.9D-01, -4.1D-01, 2.4D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.547620 2 C s 469 7.773862 18 O s
205 6.698267 8 C py 10 -5.865702 1 O s
442 -5.621646 17 C s 145 -5.328629 6 C s
254 -4.748538 10 C px 307 4.644138 12 O s
548 -4.417252 25 H s 446 4.230695 17 C s
Vector 345 Occ=0.000000D+00 E= 2.598201D+00
MO Center= -1.3D+00, 2.1D+00, -2.7D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 11.041526 2 C s 95 7.086567 4 C s
172 -6.210248 7 C s 145 4.412117 6 C s
488 4.287057 19 H s 118 -4.132639 5 C s
12 -4.010450 1 O py 10 -3.885170 1 O s
64 -3.854341 3 C s 498 -3.786360 20 H s
Vector 346 Occ=0.000000D+00 E= 2.639475D+00
MO Center= -1.4D+00, 8.9D-02, 9.2D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 6.913636 17 C s 253 -4.918590 10 C s
199 3.653868 8 C s 257 -3.416244 10 C s
95 3.373639 4 C s 176 3.234954 7 C s
38 -3.142753 2 C px 205 -3.120507 8 C py
174 3.034575 7 C py 446 -2.977403 17 C s
Vector 347 Occ=0.000000D+00 E= 2.658782D+00
MO Center= 5.8D-02, -7.4D-01, 5.3D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 8.219815 17 C s 37 6.561263 2 C s
307 6.267103 12 O s 174 -5.463809 7 C py
147 5.244148 6 C py 95 4.759729 4 C s
392 4.295887 15 C s 145 -4.233498 6 C s
200 -4.197410 8 C px 361 -4.067577 14 O s
Vector 348 Occ=0.000000D+00 E= 2.667788D+00
MO Center= -3.2D-01, -7.0D-01, 1.0D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.301472 8 C s 145 6.245492 6 C s
172 -5.677655 7 C s 280 5.622906 11 C s
311 -4.973802 12 O s 282 4.276738 11 C py
442 -4.208599 17 C s 226 -4.041834 9 O s
255 -3.854224 10 C py 307 -3.512885 12 O s
Vector 349 Occ=0.000000D+00 E= 2.692260D+00
MO Center= -1.4D+00, -7.9D-01, 2.1D-04, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 5.691356 9 O s 255 -4.846470 10 C py
443 -4.734375 17 C px 200 4.160984 8 C px
216 -3.733611 8 C d 2 38 -3.382143 2 C px
469 -3.310653 18 O s 227 3.134995 9 O px
338 3.063921 13 C s 270 -2.874907 10 C d 2
Vector 350 Occ=0.000000D+00 E= 2.733545D+00
MO Center= 3.2D-01, -6.4D-01, -4.4D-05, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 12.851370 6 C s 280 12.889984 11 C s
253 -8.789179 10 C s 172 -6.508775 7 C s
254 -5.749098 10 C px 200 5.275628 8 C px
173 -5.227154 7 C px 307 -5.097128 12 O s
415 -4.758034 16 C s 388 4.672251 15 C s
Vector 351 Occ=0.000000D+00 E= 2.742138D+00
MO Center= 3.5D-01, 2.7D+00, 5.8D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.037545 7 C pz 206 -0.778684 8 C pz
287 -0.703955 11 C pz 63 0.671005 3 C pz
90 0.645069 4 C pz 117 0.615828 5 C pz
59 -0.598947 3 C pz 36 0.593247 2 C pz
86 -0.576991 4 C pz 113 -0.559640 5 C pz
Vector 352 Occ=0.000000D+00 E= 2.749263D+00
MO Center= 1.3D+00, -1.0D+00, -1.5D-04, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 6.415914 17 C s 334 -5.456857 13 C s
253 -4.192047 10 C s 199 3.855550 8 C s
280 3.764039 11 C s 226 -3.706161 9 O s
415 -3.620810 16 C s 528 3.360385 23 H s
388 3.106516 15 C s 146 2.913224 6 C px
Vector 353 Occ=0.000000D+00 E= 2.789488D+00
MO Center= 3.8D-01, -2.3D+00, 1.3D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.007612 10 C pz 206 -0.844256 8 C pz
414 0.717799 16 C pz 410 -0.636250 16 C pz
279 0.607388 11 C pz 152 -0.603308 6 C pz
441 0.580475 17 C pz 252 0.576471 10 C pz
333 0.563440 13 C pz 387 0.538160 15 C pz
Vector 354 Occ=0.000000D+00 E= 2.799638D+00
MO Center= 2.3D+00, -1.1D+00, -3.2D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 -7.441964 14 O s 334 6.989783 13 C s
335 6.353946 13 C px 365 -4.795648 14 O s
362 4.263370 14 O px 281 -3.913483 11 C px
199 3.817542 8 C s 282 -3.780316 11 C py
118 3.458673 5 C s 253 -3.265488 10 C s
Vector 355 Occ=0.000000D+00 E= 2.833678D+00
MO Center= 9.8D-01, 2.5D+00, 8.1D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.309156 4 C s 508 -3.576878 21 H s
122 -3.087827 5 C s 172 -3.047336 7 C s
177 2.834935 7 C px 68 2.625332 3 C s
258 -2.471993 10 C px 178 2.199085 7 C py
419 -2.103513 16 C s 498 -1.986744 20 H s
Vector 356 Occ=0.000000D+00 E= 2.850548D+00
MO Center= -1.5D+00, 5.4D-01, -1.6D-05, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 6.184569 8 C py 257 4.467360 10 C s
41 -4.308817 2 C s 176 -4.313470 7 C s
212 3.954669 8 C d -2 446 3.738247 17 C s
286 3.402489 11 C py 151 3.111625 6 C py
68 2.996610 3 C s 95 2.965522 4 C s
Vector 357 Occ=0.000000D+00 E= 2.873867D+00
MO Center= -7.6D-02, 3.2D-01, 2.5D-04, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.349036 7 C pz 198 0.952377 8 C pz
260 0.849249 10 C pz 171 0.838859 7 C pz
152 -0.712949 6 C pz 194 -0.689039 8 C pz
206 -0.670983 8 C pz 44 -0.663525 2 C pz
167 -0.624099 7 C pz 117 -0.594005 5 C pz
Vector 358 Occ=0.000000D+00 E= 2.876832D+00
MO Center= 7.2D-01, -1.9D+00, -1.6D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 3.877418 15 C s 415 -3.762427 16 C s
95 3.732076 4 C s 149 -3.672303 6 C s
199 -3.669962 8 C s 254 -3.545229 10 C px
528 3.295073 23 H s 361 -3.019971 14 O s
280 2.805635 11 C s 419 2.740193 16 C s
Vector 359 Occ=0.000000D+00 E= 2.913971D+00
MO Center= -1.4D-01, -2.0D+00, 3.3D-04, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -5.459765 15 C s 253 5.302718 10 C s
254 4.874596 10 C px 281 4.888926 11 C px
151 -4.099494 6 C py 417 3.520959 16 C py
286 -3.464264 11 C py 149 3.379749 6 C s
538 3.382980 24 H s 280 -3.251155 11 C s
Vector 360 Occ=0.000000D+00 E= 2.919039D+00
MO Center= 6.9D-01, 3.1D+00, -1.9D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.086610 4 C pz 86 -0.791367 4 C pz
63 -0.781908 3 C pz 117 0.763780 5 C pz
36 -0.646007 2 C pz 113 -0.571888 5 C pz
59 0.564801 3 C pz 144 -0.533130 6 C pz
32 0.465412 2 C pz 140 0.377224 6 C pz
Vector 361 Occ=0.000000D+00 E= 2.921515D+00
MO Center= 2.5D-01, 3.2D+00, 4.7D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.095760 3 C pz 59 -0.804806 3 C pz
90 0.774198 4 C pz 117 -0.757542 5 C pz
179 -0.692696 7 C pz 36 -0.628537 2 C pz
206 0.611497 8 C pz 260 -0.584090 10 C pz
86 -0.557101 4 C pz 113 0.549153 5 C pz
Vector 362 Occ=0.000000D+00 E= 2.931769D+00
MO Center= -1.1D+00, 2.3D+00, 2.1D-04, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 -4.381522 7 C py 172 -4.237366 7 C s
37 4.084667 2 C s 147 3.483437 6 C py
39 -3.076076 2 C py 255 -3.067282 10 C py
95 3.011885 4 C s 442 -2.686336 17 C s
119 2.066922 5 C px 335 -2.026204 13 C px
Vector 363 Occ=0.000000D+00 E= 2.952675D+00
MO Center= -3.9D-02, 2.7D-01, -1.3D-04, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 6.015421 8 C px 230 4.516810 9 O s
255 -3.502850 10 C py 307 3.403089 12 O s
226 3.384971 9 O s 158 3.241027 6 C d -2
174 3.147582 7 C py 293 -2.721146 11 C d -2
185 2.635858 7 C d -2 281 2.299004 11 C px
Vector 364 Occ=0.000000D+00 E= 2.960427D+00
MO Center= 1.5D-02, -5.0D-01, 1.1D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.723221 10 C pz 287 -1.581905 11 C pz
179 -1.321438 7 C pz 152 1.186099 6 C pz
414 -0.840116 16 C pz 252 0.801862 10 C pz
144 0.724238 6 C pz 44 0.673175 2 C pz
341 0.658824 13 C pz 449 -0.656100 17 C pz
Vector 365 Occ=0.000000D+00 E= 2.976340D+00
MO Center= 8.1D-01, -2.8D+00, 3.6D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 1.192543 15 C pz 383 -0.884786 15 C pz
179 -0.761493 7 C pz 152 0.682062 6 C pz
441 -0.654636 17 C pz 206 0.617688 8 C pz
414 0.613739 16 C pz 279 -0.591820 11 C pz
333 -0.591165 13 C pz 437 0.457291 17 C pz
Vector 366 Occ=0.000000D+00 E= 2.985095D+00
MO Center= -1.1D+00, -2.6D+00, 2.2D-04, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 5.159710 17 C s 255 4.027819 10 C py
205 3.838987 8 C py 253 -3.766671 10 C s
419 -3.690977 16 C s 444 3.552551 17 C py
176 -3.404288 7 C s 257 3.368586 10 C s
68 3.329667 3 C s 174 3.294131 7 C py
Vector 367 Occ=0.000000D+00 E= 3.019169D+00
MO Center= 4.8D-01, 2.8D+00, 1.6D-05, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.951886 3 C s 205 3.539862 8 C py
518 -3.530377 22 H s 119 3.446253 5 C px
419 -3.401301 16 C s 151 -3.309279 6 C py
37 -2.994451 2 C s 66 -2.999350 3 C py
95 -2.835065 4 C s 498 2.782611 20 H s
Vector 368 Occ=0.000000D+00 E= 3.023200D+00
MO Center= 7.3D-02, -1.7D-01, 9.7D-05, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 1.136517 11 C pz 144 -0.920357 6 C pz
36 0.851651 2 C pz 341 -0.784487 13 C pz
152 -0.727146 6 C pz 260 -0.722105 10 C pz
333 0.640779 13 C pz 140 0.614191 6 C pz
387 0.602000 15 C pz 441 -0.588699 17 C pz
Vector 369 Occ=0.000000D+00 E= 3.048351D+00
MO Center= -4.2D-01, -6.4D-01, 1.3D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.716073 10 C pz 287 -1.315560 11 C pz
198 0.976989 8 C pz 441 0.957875 17 C pz
449 -0.938973 17 C pz 341 0.783531 13 C pz
333 -0.730882 13 C pz 206 -0.672502 8 C pz
437 -0.669490 17 C pz 194 -0.639446 8 C pz
Vector 370 Occ=0.000000D+00 E= 3.077612D+00
MO Center= 6.6D-01, -8.1D-01, -1.8D-06, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 -0.944234 13 C pz 279 0.913681 11 C pz
252 0.655756 10 C pz 329 0.639557 13 C pz
275 -0.629441 11 C pz 260 0.625087 10 C pz
441 -0.558009 17 C pz 179 -0.540589 7 C pz
449 -0.495900 17 C pz 283 -0.486939 11 C pz
Vector 371 Occ=0.000000D+00 E= 3.150241D+00
MO Center= 2.2D-01, 3.6D-01, -2.5D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
417 -2.894763 16 C py 442 2.848548 17 C s
37 2.743696 2 C s 334 -2.572962 13 C s
415 -2.440513 16 C s 145 -2.341796 6 C s
388 2.332263 15 C s 95 -2.273250 4 C s
390 2.225018 15 C py 443 1.931059 17 C px
Vector 372 Occ=0.000000D+00 E= 3.160606D+00
MO Center= 3.0D-02, 4.0D-01, 7.3D-05, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.066158 8 C pz 202 -0.712351 8 C pz
194 -0.702685 8 C pz 314 0.641190 12 O pz
179 0.618279 7 C pz 279 0.590195 11 C pz
171 -0.580752 7 C pz 148 -0.549525 6 C pz
252 -0.540519 10 C pz 175 0.537757 7 C pz
Vector 373 Occ=0.000000D+00 E= 3.166573D+00
MO Center= 4.0D-01, -9.6D-01, 6.3D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 -3.122599 13 C s 91 -2.992626 4 C s
64 2.924005 3 C s 419 2.692581 16 C s
415 -2.672035 16 C s 118 2.589581 5 C s
93 2.447353 4 C py 176 2.288583 7 C s
417 -2.053328 16 C py 254 -2.020084 10 C px
Vector 374 Occ=0.000000D+00 E= 3.189407D+00
MO Center= 1.9D-01, -3.5D-01, 4.0D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 2.880321 4 C s 280 2.153762 11 C s
145 -2.082378 6 C s 417 1.952289 16 C py
442 -1.821013 17 C s 392 1.799391 15 C s
415 1.772822 16 C s 443 -1.746059 17 C px
475 -1.688209 18 O py 459 -1.631520 17 C d 2
Vector 375 Occ=0.000000D+00 E= 3.193772D+00
MO Center= 2.1D-01, 1.4D+00, -3.0D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 0.604584 10 C pz 333 -0.506405 13 C pz
36 0.472068 2 C pz 179 0.458437 7 C pz
248 -0.397575 10 C pz 127 -0.365971 5 C d -1
100 0.337451 4 C d -1 46 -0.334972 2 C d -1
156 -0.336503 6 C d 1 198 -0.329272 8 C pz
Vector 376 Occ=0.000000D+00 E= 3.207896D+00
MO Center= 3.7D-01, 4.5D-01, 4.8D-05, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.573385 7 C pz 44 -0.493572 2 C pz
144 0.429041 6 C pz 152 -0.381075 6 C pz
154 -0.332320 6 C d -1 260 -0.322066 10 C pz
198 -0.306133 8 C pz 129 -0.296778 5 C d 1
451 -0.285261 17 C d -1 102 -0.282576 4 C d 1
Vector 377 Occ=0.000000D+00 E= 3.242057D+00
MO Center= 3.4D-01, 2.5D+00, -8.8D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.959981 7 C pz 90 -0.909431 4 C pz
144 -0.898140 6 C pz 63 0.827122 3 C pz
117 0.799963 5 C pz 36 -0.727623 2 C pz
179 0.670544 7 C pz 152 -0.666952 6 C pz
175 -0.619715 7 C pz 44 -0.612207 2 C pz
Vector 378 Occ=0.000000D+00 E= 3.243569D+00
MO Center= 2.3D-01, 7.4D-01, 8.4D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 5.450846 6 C s 307 -4.120418 12 O s
95 4.063577 4 C s 280 4.038594 11 C s
118 -3.958920 5 C s 91 3.553787 4 C s
419 -3.408977 16 C s 64 -3.163341 3 C s
119 3.139193 5 C px 338 3.020364 13 C s
Vector 379 Occ=0.000000D+00 E= 3.253253D+00
MO Center= -5.0D-03, 4.4D-01, 9.1D-05, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 6.994370 4 C s 199 4.281989 8 C s
392 4.145361 15 C s 149 -4.084053 6 C s
43 -2.957970 2 C py 91 2.941852 4 C s
119 2.799708 5 C px 284 -2.706291 11 C s
64 -2.640138 3 C s 93 -2.508537 4 C py
Vector 380 Occ=0.000000D+00 E= 3.270354D+00
MO Center= 4.7D-01, -2.1D+00, 8.9D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -0.919216 11 C pz 387 -0.888193 15 C pz
252 0.863765 10 C pz 414 0.831822 16 C pz
441 -0.679522 17 C pz 333 0.666122 13 C pz
283 0.649635 11 C pz 256 -0.621674 10 C pz
260 0.583236 10 C pz 275 0.572521 11 C pz
Vector 381 Occ=0.000000D+00 E= 3.283613D+00
MO Center= 1.8D-01, -4.5D-01, 6.2D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.549055 7 C pz 171 0.467236 7 C pz
441 0.459390 17 C pz 152 -0.378704 6 C pz
144 0.355379 6 C pz 206 -0.348793 8 C pz
451 0.340302 17 C d -1 252 -0.323497 10 C pz
314 0.317216 12 O pz 424 -0.305965 16 C d -1
Vector 382 Occ=0.000000D+00 E= 3.309096D+00
MO Center= 3.0D-01, -1.6D+00, 1.3D-04, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 0.440465 10 C pz 252 0.424567 10 C pz
279 0.425513 11 C pz 424 -0.385882 16 C d -1
399 -0.376267 15 C d 1 453 0.372403 17 C d 1
449 -0.326214 17 C pz 426 0.322915 16 C d 1
404 0.300384 15 C d 1 248 -0.274963 10 C pz
Vector 383 Occ=0.000000D+00 E= 3.336077D+00
MO Center= 4.8D-01, 2.7D+00, 6.3D-05, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.859827 4 C s 151 -2.290997 6 C py
392 2.067640 15 C s 280 1.894153 11 C s
254 -1.876288 10 C px 281 -1.740772 11 C px
199 1.625927 8 C s 420 -1.586755 16 C px
172 -1.545114 7 C s 446 -1.505422 17 C s
Vector 384 Occ=0.000000D+00 E= 3.359810D+00
MO Center= -4.5D-02, 7.3D-01, 6.6D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 5.299454 4 C s 145 4.489297 6 C s
172 -3.647157 7 C s 173 -3.141476 7 C px
146 -2.471639 6 C px 201 -2.419089 8 C py
95 2.225813 4 C s 118 -2.218762 5 C s
119 2.208538 5 C px 388 -2.213961 15 C s
Vector 385 Occ=0.000000D+00 E= 3.388725D+00
MO Center= 1.9D-01, -2.4D-01, 5.0D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 5.321101 4 C s 254 -3.949926 10 C px
201 3.315578 8 C py 280 2.841992 11 C s
309 -2.582693 12 O py 41 -2.550881 2 C s
173 2.379110 7 C px 149 -2.186395 6 C s
69 -2.150137 3 C px 442 -2.025364 17 C s
Vector 386 Occ=0.000000D+00 E= 3.394325D+00
MO Center= 2.6D-01, 9.6D-01, 8.4D-05, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 4.370828 8 C s 173 3.342810 7 C px
338 3.055545 13 C s 419 -2.993134 16 C s
118 -2.778722 5 C s 145 -2.792279 6 C s
64 2.627196 3 C s 415 2.225701 16 C s
39 -2.057040 2 C py 254 2.066442 10 C px
Vector 387 Occ=0.000000D+00 E= 3.403967D+00
MO Center= 4.3D-01, 2.5D+00, -4.2D-05, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.468116 5 C d 1 78 -0.461888 3 C d -1
134 -0.424110 5 C d 1 48 0.421038 2 C d 1
73 0.398742 3 C d -1 100 -0.399248 4 C d -1
105 0.396952 4 C d -1 46 -0.296870 2 C d -1
127 0.288703 5 C d -1 102 -0.275319 4 C d 1
Vector 388 Occ=0.000000D+00 E= 3.409859D+00
MO Center= 6.4D-01, 5.2D-01, 5.1D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 5.709812 7 C s 91 -4.424128 4 C s
254 2.963889 10 C px 201 -2.580173 8 C py
95 2.533142 4 C s 281 2.534135 11 C px
258 2.451530 10 C px 442 2.442018 17 C s
508 2.159203 21 H s 122 2.136560 5 C s
Vector 389 Occ=0.000000D+00 E= 3.436314D+00
MO Center= 4.4D-01, -1.2D-01, 2.0D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 4.868658 7 C s 199 -4.443807 8 C s
91 -3.582175 4 C s 253 3.517676 10 C s
95 3.227030 4 C s 37 3.076573 2 C s
146 2.928048 6 C px 151 -2.602076 6 C py
200 -2.323030 8 C px 64 -2.233752 3 C s
Vector 390 Occ=0.000000D+00 E= 3.437848D+00
MO Center= 3.3D-01, 1.5D+00, -9.0D-05, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.467114 6 C d -1 75 0.457677 3 C d 1
80 -0.384156 3 C d 1 40 0.380547 2 C pz
175 -0.363266 7 C pz 102 -0.330069 4 C d 1
181 0.320180 7 C d -1 53 0.312285 2 C d 1
48 -0.308101 2 C d 1 107 0.304107 4 C d 1
Vector 391 Occ=0.000000D+00 E= 3.455185D+00
MO Center= -2.8D-01, 6.2D-01, 1.3D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.569531 8 C d -1 156 -0.397964 6 C d 1
46 0.378811 2 C d -1 73 -0.359062 3 C d -1
51 -0.356008 2 C d -1 161 0.307511 6 C d 1
175 -0.305879 7 C pz 213 -0.289685 8 C d -1
424 -0.285818 16 C d -1 78 0.258196 3 C d -1
Vector 392 Occ=0.000000D+00 E= 3.456424D+00
MO Center= 4.7D-01, 2.6D-01, -2.4D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.285662 8 C s 95 3.479771 4 C s
172 -3.423885 7 C s 174 3.143375 7 C py
145 3.123458 6 C s 334 -3.018275 13 C s
254 2.977862 10 C px 415 2.747984 16 C s
151 -2.298010 6 C py 259 -2.158111 10 C py
Vector 393 Occ=0.000000D+00 E= 3.462278D+00
MO Center= 5.8D-01, -1.4D+00, 6.4D-05, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.977642 7 C s 257 -3.748167 10 C s
388 3.104708 15 C s 415 2.991132 16 C s
253 -2.722089 10 C s 68 -2.704877 3 C s
122 2.627907 5 C s 528 -2.629892 23 H s
177 -2.406183 7 C px 258 2.317997 10 C px
Vector 394 Occ=0.000000D+00 E= 3.472048D+00
MO Center= -6.8D-02, 6.3D-01, -1.2D-05, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.633920 8 C d 1 148 -0.498116 6 C pz
260 0.373992 10 C pz 127 0.341139 5 C d -1
129 -0.330247 5 C d 1 159 0.296707 6 C d -1
287 -0.295295 11 C pz 48 -0.288267 2 C d 1
154 -0.271911 6 C d -1 215 -0.272188 8 C d 1
Vector 395 Occ=0.000000D+00 E= 3.485625D+00
MO Center= 5.0D-01, -4.5D-01, 5.0D-05, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 6.521986 10 C s 280 -5.064173 11 C s
334 -4.527333 13 C s 95 -4.383551 4 C s
118 4.386469 5 C s 254 4.051062 10 C px
199 -4.010384 8 C s 281 3.830560 11 C px
173 -3.597326 7 C px 146 -3.543532 6 C px
Vector 396 Occ=0.000000D+00 E= 3.494092D+00
MO Center= 6.9D-01, -2.5D+00, 1.1D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.527600 13 C d 1 453 0.528643 17 C d 1
397 0.516039 15 C d -1 402 -0.490086 15 C d -1
343 -0.393704 13 C d -1 458 -0.372989 17 C d 1
429 0.368207 16 C d -1 424 -0.329102 16 C d -1
256 0.299010 10 C pz 287 -0.291060 11 C pz
Vector 397 Occ=0.000000D+00 E= 3.495176D+00
MO Center= 6.6D-01, 2.7D+00, 3.7D-05, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 -3.186843 10 C s 118 3.105426 5 C s
70 -2.773402 3 C py 64 -2.388307 3 C s
281 -2.136868 11 C px 334 2.093805 13 C s
123 1.909729 5 C px 340 -1.902575 13 C py
499 1.836125 20 H s 419 -1.737992 16 C s
Vector 398 Occ=0.000000D+00 E= 3.504315D+00
MO Center= 6.2D-01, 2.1D+00, -5.4D-06, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 3.601997 7 C px 392 2.804619 15 C s
95 2.759517 4 C s 415 -2.675175 16 C s
43 -2.607843 2 C py 118 -2.434853 5 C s
205 -2.351612 8 C py 66 2.272164 3 C py
37 2.244776 2 C s 200 -2.157459 8 C px
Vector 399 Occ=0.000000D+00 E= 3.510869D+00
MO Center= 2.0D-02, -1.8D-01, 3.8D-05, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.418795 10 C d -1 399 0.411473 15 C d 1
48 -0.378108 2 C d 1 53 0.372882 2 C d 1
426 -0.355175 16 C d 1 46 -0.345983 2 C d -1
431 0.346165 16 C d 1 102 -0.343966 4 C d 1
445 -0.304917 17 C pz 337 -0.301280 13 C pz
Vector 400 Occ=0.000000D+00 E= 3.525153D+00
MO Center= 1.5D-01, -8.4D-01, 6.7D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 -3.278151 17 C s 64 -3.228120 3 C s
37 3.038852 2 C s 394 -3.015317 15 C py
10 -2.184450 1 O s 151 -2.037103 6 C py
421 2.042395 16 C py 95 1.906840 4 C s
145 1.826925 6 C s 469 1.821349 18 O s
Vector 401 Occ=0.000000D+00 E= 3.533588D+00
MO Center= -1.4D-02, -6.7D-01, 4.5D-06, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.863041 3 C s 122 -4.260027 5 C s
415 3.139796 16 C s 37 3.108762 2 C s
205 2.705728 8 C py 253 -2.624690 10 C s
10 -2.520367 1 O s 258 -2.474060 10 C px
421 -2.475512 16 C py 97 -2.453551 4 C py
Vector 402 Occ=0.000000D+00 E= 3.552043D+00
MO Center= 5.6D-01, 2.0D-01, -2.3D-05, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.530066 6 C d 1 148 0.399310 6 C pz
121 -0.394690 5 C pz 188 0.362155 7 C d 1
161 -0.354962 6 C d 1 343 -0.343991 13 C d -1
256 0.333907 10 C pz 291 0.323283 11 C d 1
202 -0.314704 8 C pz 183 -0.306379 7 C d 1
Vector 403 Occ=0.000000D+00 E= 3.564416D+00
MO Center= 6.8D-02, -2.1D-01, 6.1D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 3.531950 8 C px 199 -3.103950 8 C s
173 -3.051353 7 C px 145 3.035688 6 C s
95 2.855484 4 C s 230 2.758767 9 O s
442 2.664777 17 C s 149 -2.336266 6 C s
172 -2.303677 7 C s 226 2.247645 9 O s
Vector 404 Occ=0.000000D+00 E= 3.575443D+00
MO Center= 5.7D-01, -8.7D-01, -3.1D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.590199 7 C pz 283 0.529119 11 C pz
289 -0.489520 11 C d -1 179 -0.476808 7 C pz
264 -0.421426 10 C d 1 294 0.405073 11 C d -1
287 -0.360589 11 C pz 348 -0.361359 13 C d -1
418 0.357193 16 C pz 269 0.352359 10 C d 1
Vector 405 Occ=0.000000D+00 E= 3.577343D+00
MO Center= 3.5D-01, 4.9D-01, 7.9D-05, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 5.962471 6 C s 280 4.433329 11 C s
95 3.845943 4 C s 388 -3.643436 15 C s
172 -3.478128 7 C s 254 -3.486828 10 C px
118 -3.446203 5 C s 307 -3.138747 12 O s
119 2.972293 5 C px 281 -2.909223 11 C px
Vector 406 Occ=0.000000D+00 E= 3.588734D+00
MO Center= 5.8D-01, -1.7D+00, 1.1D-04, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 5.508254 4 C s 442 3.806894 17 C s
145 3.473120 6 C s 286 3.428294 11 C py
149 -3.273744 6 C s 253 -3.110931 10 C s
172 -2.263709 7 C s 96 -2.216273 4 C px
311 -2.125984 12 O s 419 2.048329 16 C s
Vector 407 Occ=0.000000D+00 E= 3.602761D+00
MO Center= -9.2D-02, 2.6D-01, 2.1D-05, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.878523 7 C pz 179 -0.859729 7 C pz
260 0.787711 10 C pz 213 -0.734033 8 C d -1
208 0.708235 8 C d -1 256 -0.640961 10 C pz
152 0.577184 6 C pz 291 -0.550835 11 C d 1
287 -0.485005 11 C pz 148 -0.468844 6 C pz
Vector 408 Occ=0.000000D+00 E= 3.623522D+00
MO Center= -4.9D-01, -3.2D-01, 6.9D-05, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 1.037695 10 C pz 202 -0.598219 8 C pz
210 -0.562595 8 C d 1 260 -0.551039 10 C pz
175 0.548276 7 C pz 451 0.537466 17 C d -1
215 0.508523 8 C d 1 456 -0.486152 17 C d -1
283 -0.381357 11 C pz 48 -0.369627 2 C d 1
Vector 409 Occ=0.000000D+00 E= 3.631737D+00
MO Center= 3.7D-01, 4.5D-02, 1.0D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 4.129296 8 C py 68 3.746409 3 C s
118 3.682122 5 C s 257 3.481361 10 C s
176 -3.373261 7 C s 122 -3.082418 5 C s
258 -2.907194 10 C px 172 -2.853955 7 C s
254 2.815196 10 C px 37 2.766628 2 C s
Vector 410 Occ=0.000000D+00 E= 3.636555D+00
MO Center= 3.8D-01, 1.1D+00, 4.9D-05, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 4.980258 5 C s 64 -4.248495 3 C s
253 -3.342738 10 C s 37 3.251838 2 C s
172 -3.252406 7 C s 199 3.105262 8 C s
38 2.402417 2 C px 91 -2.393250 4 C s
442 2.349741 17 C s 119 -1.751191 5 C px
Vector 411 Occ=0.000000D+00 E= 3.652060D+00
MO Center= 6.6D-01, 6.0D-01, 7.5D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 5.632455 6 C s 118 -4.395728 5 C s
415 -4.026272 16 C s 147 3.801338 6 C py
64 3.431424 3 C s 280 -3.442616 11 C s
388 3.358907 15 C s 178 -3.235259 7 C py
174 -2.627377 7 C py 443 2.628290 17 C px
Vector 412 Occ=0.000000D+00 E= 3.656923D+00
MO Center= 7.3D-01, 9.7D-01, -2.3D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.611234 6 C d -1 154 -0.537878 6 C d -1
67 0.479505 3 C pz 80 -0.465001 3 C d 1
283 0.463105 11 C pz 75 0.429375 3 C d 1
121 -0.422668 5 C pz 53 0.387687 2 C d 1
179 -0.389009 7 C pz 345 0.386407 13 C d 1
Vector 413 Occ=0.000000D+00 E= 3.673401D+00
MO Center= 6.3D-01, 1.5D+00, 2.2D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 8.162844 4 C s 118 -7.765887 5 C s
95 -5.497029 4 C s 64 -4.750931 3 C s
172 4.261392 7 C s 280 2.974800 11 C s
254 -2.952642 10 C px 284 2.541961 11 C s
158 -2.364320 6 C d -2 185 -2.338255 7 C d -2
Vector 414 Occ=0.000000D+00 E= 3.678414D+00
MO Center= 3.8D-01, 2.7D+00, 3.5D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.612073 4 C pz 127 0.581849 5 C d -1
132 -0.570627 5 C d -1 51 -0.516819 2 C d -1
46 0.460296 2 C d -1 121 -0.449525 5 C pz
53 0.424162 2 C d 1 48 -0.390404 2 C d 1
105 -0.392157 4 C d -1 100 0.382317 4 C d -1
Vector 415 Occ=0.000000D+00 E= 3.694270D+00
MO Center= 1.6D-01, -3.3D-01, 3.7D-05, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 -7.613493 11 C s 199 7.113959 8 C s
145 -5.524949 6 C s 174 5.180241 7 C py
415 -4.650648 16 C s 173 4.022401 7 C px
38 -3.459462 2 C px 282 3.471961 11 C py
334 3.431428 13 C s 255 -3.382804 10 C py
Vector 416 Occ=0.000000D+00 E= 3.703662D+00
MO Center= 5.6D-01, -6.7D-01, 2.6D-05, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.587213 13 C d -1 391 0.553957 15 C pz
343 -0.526556 13 C d -1 107 -0.443592 4 C d 1
186 -0.445752 7 C d -1 215 0.444644 8 C d 1
94 -0.426117 4 C pz 148 -0.410143 6 C pz
402 0.405321 15 C d -1 260 0.387737 10 C pz
Vector 417 Occ=0.000000D+00 E= 3.717415D+00
MO Center= 4.5D-01, -2.2D-01, 3.5D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.602263 4 C pz 67 0.598922 3 C pz
175 0.553817 7 C pz 148 -0.514206 6 C pz
287 -0.495654 11 C pz 121 0.485772 5 C pz
134 0.433788 5 C d 1 107 -0.423196 4 C d 1
105 0.392291 4 C d -1 78 -0.389379 3 C d -1
Vector 418 Occ=0.000000D+00 E= 3.729082D+00
MO Center= 2.5D-01, 1.1D+00, 5.9D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.570366 3 C d -1 105 -0.564284 4 C d -1
40 0.511469 2 C pz 188 -0.508225 7 C d 1
152 0.453935 6 C pz 179 -0.455215 7 C pz
418 -0.447773 16 C pz 100 0.440616 4 C d -1
73 -0.428451 3 C d -1 183 0.428609 7 C d 1
Vector 419 Occ=0.000000D+00 E= 3.736979D+00
MO Center= 1.4D-01, 7.7D-01, 2.9D-05, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 -8.700990 7 C py 37 8.518261 2 C s
64 -5.940232 3 C s 199 -5.663486 8 C s
38 4.658029 2 C px 147 3.738509 6 C py
200 -3.755770 8 C px 388 2.765058 15 C s
442 -2.458944 17 C s 254 -2.374423 10 C px
Vector 420 Occ=0.000000D+00 E= 3.744008D+00
MO Center= 1.3D-01, -6.9D-01, 6.2D-05, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 7.181049 17 C s 145 6.567783 6 C s
37 -5.172315 2 C s 255 4.943423 10 C py
415 -4.277323 16 C s 173 -3.562762 7 C px
443 3.541901 17 C px 253 -3.428061 10 C s
334 3.331586 13 C s 172 -2.396818 7 C s
Vector 421 Occ=0.000000D+00 E= 3.751217D+00
MO Center= 2.4D-01, -3.2D-01, 1.2D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 -0.541276 11 C d -1 289 0.503833 11 C d -1
350 -0.498140 13 C d 1 154 0.411229 6 C d -1
458 0.408719 17 C d 1 345 0.380467 13 C d 1
159 -0.371495 6 C d -1 445 -0.352505 17 C pz
456 -0.350588 17 C d -1 186 -0.345803 7 C d -1
Vector 422 Occ=0.000000D+00 E= 3.754384D+00
MO Center= 2.1D-01, -1.3D-01, 2.0D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 4.106799 10 C s 91 3.726368 4 C s
151 3.301714 6 C py 286 3.256513 11 C py
257 3.177198 10 C s 446 3.159838 17 C s
176 -2.993224 7 C s 443 -2.958671 17 C px
118 -2.842935 5 C s 205 2.673081 8 C py
Vector 423 Occ=0.000000D+00 E= 3.755867D+00
MO Center= 2.2D-01, -1.6D+00, 5.3D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.757455 8 C d 1 267 0.751718 10 C d -1
391 -0.696331 15 C pz 256 0.674921 10 C pz
404 -0.620604 15 C d 1 202 -0.604944 8 C pz
418 0.567073 16 C pz 262 -0.550495 10 C d -1
431 -0.545634 16 C d 1 350 0.540810 13 C d 1
Vector 424 Occ=0.000000D+00 E= 3.767680D+00
MO Center= 3.8D-01, -4.0D-01, 6.3D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 8.317126 10 C py 442 6.598270 17 C s
199 -5.489734 8 C s 334 -5.477543 13 C s
282 -4.828582 11 C py 200 -4.763852 8 C px
172 4.633263 7 C s 281 3.804663 11 C px
335 3.121302 13 C px 64 2.905393 3 C s
Vector 425 Occ=0.000000D+00 E= 3.785250D+00
MO Center= 7.8D-02, -1.5D+00, 1.3D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 0.683442 16 C d -1 445 -0.634535 17 C pz
402 -0.607317 15 C d -1 269 0.599928 10 C d 1
287 -0.581328 11 C pz 213 0.549164 8 C d -1
418 0.516682 16 C pz 260 0.513498 10 C pz
424 -0.505226 16 C d -1 264 -0.452604 10 C d 1
Vector 426 Occ=0.000000D+00 E= 3.790430D+00
MO Center= 3.7D-01, 1.2D+00, 5.9D-06, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 6.382760 5 C s 145 -5.510865 6 C s
257 -5.156210 10 C s 176 4.973253 7 C s
151 -4.935922 6 C py 199 -4.606237 8 C s
286 -4.078916 11 C py 307 2.980377 12 O s
446 -2.955678 17 C s 120 -2.827948 5 C py
Vector 427 Occ=0.000000D+00 E= 3.798336D+00
MO Center= 2.0D-01, -7.3D-01, 1.1D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 4.286877 11 C s 145 -3.661159 6 C s
37 3.578086 2 C s 172 -3.346705 7 C s
173 2.912950 7 C px 253 2.916408 10 C s
281 2.715519 11 C px 336 -2.593507 13 C py
388 -2.575329 15 C s 334 -2.518959 13 C s
Vector 428 Occ=0.000000D+00 E= 3.839181D+00
MO Center= 3.3D-01, -3.7D-01, -3.4D-05, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 7.172464 10 C s 415 -5.741469 16 C s
281 4.980491 11 C px 255 4.306610 10 C py
282 -4.211502 11 C py 442 3.956374 17 C s
118 3.679081 5 C s 254 3.103161 10 C px
146 -2.984420 6 C px 173 -2.883336 7 C px
Vector 429 Occ=0.000000D+00 E= 3.843279D+00
MO Center= -1.4D-01, 1.3D+00, 1.9D-05, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.408167 7 C d -1 159 -0.994599 6 C d -1
53 0.974429 2 C d 1 134 0.760507 5 C d 1
40 -0.744155 2 C pz 148 -0.741338 6 C pz
67 0.719046 3 C pz 181 -0.714496 7 C d -1
121 0.666371 5 C pz 267 -0.662108 10 C d -1
Vector 430 Occ=0.000000D+00 E= 3.852814D+00
MO Center= -1.8D-01, 6.0D-02, 3.0D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 6.360352 17 C s 280 -5.232821 11 C s
255 4.987989 10 C py 145 -4.262288 6 C s
37 3.966449 2 C s 199 -3.652102 8 C s
38 2.878517 2 C px 443 2.806533 17 C px
200 -2.646379 8 C px 151 2.615629 6 C py
Vector 431 Occ=0.000000D+00 E= 3.860074D+00
MO Center= -9.7D-01, 2.5D+00, -1.5D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.842823 6 C d 1 493 -0.827113 19 H pz
188 0.815317 7 C d 1 287 0.694832 11 C pz
260 -0.605654 10 C pz 132 -0.599031 5 C d -1
152 -0.537888 6 C pz 496 0.484226 19 H pz
183 -0.464918 7 C d 1 156 -0.421694 6 C d 1
Vector 432 Occ=0.000000D+00 E= 3.866232D+00
MO Center= 5.6D-01, -8.0D-02, 9.5D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 5.976825 6 C s 388 5.670923 15 C s
64 3.612812 3 C s 172 -3.608506 7 C s
254 3.346872 10 C px 173 -3.315009 7 C px
68 -3.241177 3 C s 334 -2.911561 13 C s
91 -2.780083 4 C s 95 2.779848 4 C s
Vector 433 Occ=0.000000D+00 E= 3.887523D+00
MO Center= 7.2D-01, -2.7D-01, -2.1D-05, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.509489 7 C s 257 -4.207100 10 C s
419 4.176921 16 C s 334 3.952093 13 C s
68 -3.893562 3 C s 338 -3.723863 13 C s
388 -3.444512 15 C s 122 3.416721 5 C s
390 -2.984946 15 C py 392 -2.960182 15 C s
Vector 434 Occ=0.000000D+00 E= 3.889733D+00
MO Center= -6.7D-01, -2.0D+00, 5.0D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 1.038846 10 C d 1 296 0.861320 11 C d 1
458 -0.699595 17 C d 1 283 0.680866 11 C pz
553 -0.676399 25 H pz 256 -0.658477 10 C pz
152 0.654734 6 C pz 264 -0.579534 10 C d 1
179 -0.549166 7 C pz 267 0.551478 10 C d -1
Vector 435 Occ=0.000000D+00 E= 3.898680D+00
MO Center= -2.7D-01, -1.7D+00, 3.0D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 1.076197 10 C d -1 294 -0.858912 11 C d -1
350 -0.780819 13 C d 1 458 -0.752179 17 C d 1
404 0.687923 15 C d 1 418 -0.668295 16 C pz
391 0.610632 15 C pz 283 0.604367 11 C pz
337 -0.593512 13 C pz 431 0.585385 16 C d 1
Vector 436 Occ=0.000000D+00 E= 3.928697D+00
MO Center= 2.9D-01, -7.7D-01, 7.3D-05, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 6.356817 13 C s 280 -5.274859 11 C s
174 -5.197372 7 C py 147 4.644220 6 C py
307 4.085368 12 O s 255 -4.062922 10 C py
388 -3.088568 15 C s 172 2.951125 7 C s
281 -2.839458 11 C px 282 2.772952 11 C py
Vector 437 Occ=0.000000D+00 E= 3.943510D+00
MO Center= -1.3D+00, 2.1D+00, 1.2D-04, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.005439 2 C d -1 188 0.998823 7 C d 1
493 0.798946 19 H pz 161 0.768984 6 C d 1
186 0.602571 7 C d -1 132 -0.558161 5 C d -1
215 -0.485312 8 C d 1 496 -0.482831 19 H pz
80 -0.470835 3 C d 1 183 -0.460951 7 C d 1
Vector 438 Occ=0.000000D+00 E= 3.948696D+00
MO Center= -2.9D-01, -6.3D-01, 9.1D-05, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 7.454766 6 C s 254 7.345891 10 C px
201 -7.270637 8 C py 173 -6.254296 7 C px
174 -5.588848 7 C py 280 -5.361051 11 C s
255 -4.862576 10 C py 257 -4.163491 10 C s
281 4.136724 11 C px 176 4.078623 7 C s
Vector 439 Occ=0.000000D+00 E= 3.983747D+00
MO Center= 7.1D-02, -3.5D-01, 2.7D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 6.103759 16 C s 199 5.841651 8 C s
442 -5.813531 17 C s 280 -5.248277 11 C s
334 4.347523 13 C s 172 -4.216591 7 C s
417 3.523907 16 C py 37 -3.426052 2 C s
443 -3.098030 17 C px 388 -2.933762 15 C s
Vector 440 Occ=0.000000D+00 E= 3.986014D+00
MO Center= -8.5D-01, -2.0D+00, 4.0D-04, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
456 -1.058772 17 C d -1 269 1.036094 10 C d 1
296 0.845549 11 C d 1 553 0.737315 25 H pz
267 -0.645278 10 C d -1 431 -0.610910 16 C d 1
348 0.605757 13 C d -1 451 0.473302 17 C d -1
264 -0.460399 10 C d 1 556 -0.443007 25 H pz
Vector 441 Occ=0.000000D+00 E= 4.005313D+00
MO Center= 3.1D-01, 1.9D+00, -1.3D-05, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 9.427263 2 C s 172 -8.234179 7 C s
64 -8.101701 3 C s 118 -7.703440 5 C s
91 7.167771 4 C s 145 6.918226 6 C s
442 -4.396537 17 C s 66 4.307270 3 C py
119 4.168731 5 C px 174 -4.148298 7 C py
Vector 442 Occ=0.000000D+00 E= 4.027204D+00
MO Center= 1.9D-01, -5.9D-01, 9.2D-05, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 8.712672 13 C s 253 8.369535 10 C s
442 -7.947197 17 C s 388 -6.717279 15 C s
280 -6.268284 11 C s 255 -5.848549 10 C py
415 5.554680 16 C s 282 4.754979 11 C py
172 3.976358 7 C s 174 -3.871347 7 C py
Vector 443 Occ=0.000000D+00 E= 4.046251D+00
MO Center= 5.4D-02, 1.6D+00, 8.5D-05, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 5.384630 8 C s 39 -4.380074 2 C py
173 3.609703 7 C px 146 3.484064 6 C px
253 -3.466176 10 C s 255 -3.090673 10 C py
307 -2.957107 12 O s 419 -2.805273 16 C s
95 2.700889 4 C s 280 2.649286 11 C s
Vector 444 Occ=0.000000D+00 E= 4.047608D+00
MO Center= 8.2D-01, 4.2D+00, 8.6D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.833414 21 H pz 503 0.692854 20 H pz
516 -0.675543 21 H pz 506 -0.563129 20 H pz
523 0.381771 22 H pz 260 -0.347518 10 C pz
100 -0.340954 4 C d -1 152 -0.317044 6 C pz
287 0.313943 11 C pz 73 -0.289016 3 C d -1
Vector 445 Occ=0.000000D+00 E= 4.072691D+00
MO Center= -1.1D-02, 6.4D-01, 3.9D-06, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 4.853694 6 C s 37 4.133342 2 C s
174 -3.860011 7 C py 172 -3.673432 7 C s
95 -3.283227 4 C s 255 2.835592 10 C py
442 2.835366 17 C s 199 -2.806813 8 C s
281 2.755723 11 C px 444 2.728264 17 C py
Vector 446 Occ=0.000000D+00 E= 4.087217D+00
MO Center= 5.3D-01, 3.9D+00, 6.3D-05, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
503 0.858728 20 H pz 506 -0.792065 20 H pz
523 -0.591352 22 H pz 526 0.516679 22 H pz
513 -0.443582 21 H pz 78 0.426301 3 C d -1
516 0.405153 21 H pz 67 0.376960 3 C pz
73 -0.366562 3 C d -1 129 -0.330749 5 C d 1
Vector 447 Occ=0.000000D+00 E= 4.095005D+00
MO Center= -7.4D-01, 2.5D+00, -6.3D-06, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 10.279067 7 C s 64 9.490057 3 C s
145 -8.735410 6 C s 91 -8.358705 4 C s
118 6.553417 5 C s 37 -6.437510 2 C s
173 5.095206 7 C px 146 3.942974 6 C px
119 -3.851753 5 C px 38 -3.534890 2 C px
Vector 448 Occ=0.000000D+00 E= 4.096153D+00
MO Center= 6.9D-02, -4.2D+00, 1.9D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
543 0.998241 24 H pz 546 -0.849779 24 H pz
533 0.556401 23 H pz 424 0.436615 16 C d -1
536 -0.428900 23 H pz 429 -0.423048 16 C d -1
179 -0.323599 7 C pz 418 0.312036 16 C pz
449 -0.305245 17 C pz 206 0.275541 8 C pz
Vector 449 Occ=0.000000D+00 E= 4.097397D+00
MO Center= -5.0D-01, -1.2D+00, 3.9D-04, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 5.321212 16 C s 253 4.779697 10 C s
442 -4.344679 17 C s 388 -3.794754 15 C s
443 -3.084403 17 C px 95 2.719473 4 C s
91 2.578386 4 C s 254 2.465039 10 C px
255 -2.415881 10 C py 64 -2.261326 3 C s
Vector 450 Occ=0.000000D+00 E= 4.120344D+00
MO Center= 2.0D+00, 3.2D+00, 1.9D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
523 0.917144 22 H pz 526 -0.851096 22 H pz
513 -0.655081 21 H pz 516 0.651045 21 H pz
152 -0.607957 6 C pz 179 0.602064 7 C pz
121 0.560100 5 C pz 94 -0.495584 4 C pz
134 -0.464321 5 C d 1 44 -0.402140 2 C pz
Vector 451 Occ=0.000000D+00 E= 4.124474D+00
MO Center= 2.2D-01, -2.2D-01, 5.6D-06, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 4.294116 13 C s 118 4.234790 5 C s
173 -3.789446 7 C px 146 -3.708807 6 C px
388 -3.564853 15 C s 172 -3.123977 7 C s
415 2.624767 16 C s 91 -2.591647 4 C s
253 -2.428081 10 C s 419 -2.437105 16 C s
Vector 452 Occ=0.000000D+00 E= 4.148050D+00
MO Center= 2.1D-01, -6.3D-01, 5.5D-05, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.244767 11 C px 280 -6.067095 11 C s
254 5.973724 10 C px 145 5.413173 6 C s
253 5.074537 10 C s 151 4.248421 6 C py
201 -4.168664 8 C py 173 -3.876061 7 C px
146 -3.653510 6 C px 95 -3.407935 4 C s
Vector 453 Occ=0.000000D+00 E= 4.154679D+00
MO Center= 1.2D+00, -4.1D+00, 1.1D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 1.014189 23 H pz 536 -0.925937 23 H pz
260 -0.609578 10 C pz 543 -0.576996 24 H pz
391 0.566147 15 C pz 546 0.560759 24 H pz
287 0.556734 11 C pz 341 -0.496566 13 C pz
418 -0.465174 16 C pz 449 0.453729 17 C pz
Vector 454 Occ=0.000000D+00 E= 4.174909D+00
MO Center= 1.2D-02, 2.7D-01, 9.8D-05, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 8.828701 11 C s 172 -6.711830 7 C s
253 -6.159119 10 C s 37 5.298207 2 C s
254 -4.936037 10 C px 281 -4.325490 11 C px
415 -4.267898 16 C s 388 3.687514 15 C s
335 3.254414 13 C px 334 -3.170405 13 C s
Vector 455 Occ=0.000000D+00 E= 4.181317D+00
MO Center= -1.8D-01, 3.1D-02, 6.1D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 -7.357149 11 C s 253 7.271348 10 C s
200 -5.303109 8 C px 254 4.800221 10 C px
199 -4.060777 8 C s 281 3.802080 11 C px
255 3.755772 10 C py 415 3.763635 16 C s
95 -3.410324 4 C s 388 -3.399883 15 C s
Vector 456 Occ=0.000000D+00 E= 4.202985D+00
MO Center= -3.7D-01, -5.5D-01, 1.2D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 -4.789831 17 C s 253 4.406603 10 C s
415 3.350444 16 C s 281 2.981223 11 C px
37 2.851100 2 C s 388 -2.855282 15 C s
91 2.826054 4 C s 64 -2.703143 3 C s
417 2.620473 16 C py 280 -2.556313 11 C s
Vector 457 Occ=0.000000D+00 E= 4.219451D+00
MO Center= 8.7D-02, 3.9D-01, 3.3D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 7.112920 11 C s 253 -5.471432 10 C s
334 -4.938602 13 C s 419 -4.549485 16 C s
254 -3.983456 10 C px 205 3.844978 8 C py
388 3.820117 15 C s 37 3.619260 2 C s
415 -3.550661 16 C s 258 -3.515283 10 C px
Vector 458 Occ=0.000000D+00 E= 4.242528D+00
MO Center= -2.1D-01, 7.8D-01, 1.9D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 12.817532 7 C s 145 -11.293908 6 C s
37 -6.419448 2 C s 118 6.141091 5 C s
91 -5.439165 4 C s 199 -5.143436 8 C s
64 4.743535 3 C s 253 4.635290 10 C s
442 -3.434524 17 C s 173 3.255499 7 C px
Vector 459 Occ=0.000000D+00 E= 4.253002D+00
MO Center= -7.1D-01, -1.3D+00, 4.5D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 4.242276 17 C s 199 -3.486002 8 C s
255 2.519049 10 C py 254 -2.481664 10 C px
253 -2.380995 10 C s 282 -2.251407 11 C py
334 -2.228360 13 C s 388 2.193738 15 C s
390 1.885686 15 C py 417 -1.888798 16 C py
Vector 460 Occ=0.000000D+00 E= 4.300489D+00
MO Center= 5.2D-01, -5.7D-01, 4.0D-05, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 6.117323 5 C s 145 -5.181276 6 C s
334 -4.833822 13 C s 91 -4.757445 4 C s
280 4.303910 11 C s 172 3.880398 7 C s
205 3.454663 8 C py 388 3.468529 15 C s
258 -3.241128 10 C px 95 -2.846879 4 C s
Vector 461 Occ=0.000000D+00 E= 4.327926D+00
MO Center= -1.2D-02, 2.9D-01, 1.3D-06, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 5.176956 10 C s 442 -4.510153 17 C s
199 -4.383950 8 C s 280 -3.880888 11 C s
334 3.840320 13 C s 118 -3.555183 5 C s
205 -3.355063 8 C py 255 -2.991426 10 C py
91 2.710432 4 C s 388 -2.696374 15 C s
Vector 462 Occ=0.000000D+00 E= 4.344492D+00
MO Center= -1.1D+00, 2.2D+00, 1.8D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 6.434871 7 C s 199 -5.200019 8 C s
95 4.674833 4 C s 118 4.520980 5 C s
145 -3.800257 6 C s 69 -3.039534 3 C px
37 -2.685180 2 C s 415 -2.651064 16 C s
442 2.645256 17 C s 255 2.513463 10 C py
Vector 463 Occ=0.000000D+00 E= 4.351230D+00
MO Center= -6.8D-01, -3.9D-01, 1.7D-04, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 11.998724 10 C s 442 -8.360160 17 C s
280 -7.413185 11 C s 172 -6.147997 7 C s
37 3.945520 2 C s 334 3.652820 13 C s
178 -3.594792 7 C py 145 3.542185 6 C s
415 3.415336 16 C s 68 -3.240892 3 C s
Vector 464 Occ=0.000000D+00 E= 4.365880D+00
MO Center= -2.7D-01, -6.9D-02, 2.1D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.642596 2 C s 307 4.207011 12 O s
281 -4.021603 11 C px 280 -2.930522 11 C s
334 2.702357 13 C s 254 -2.672833 10 C px
286 -2.283829 11 C py 444 -2.171590 17 C py
469 -2.167719 18 O s 64 -2.056438 3 C s
Vector 465 Occ=0.000000D+00 E= 4.389894D+00
MO Center= 2.2D-01, -2.4D-01, 3.4D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.620953 3 C s 415 -4.500334 16 C s
118 4.132160 5 C s 37 -3.413138 2 C s
91 -3.292381 4 C s 95 3.297581 4 C s
147 -2.881801 6 C py 145 -2.858186 6 C s
420 -2.813662 16 C px 120 -2.674539 5 C py
Vector 466 Occ=0.000000D+00 E= 4.400484D+00
MO Center= -3.2D-01, 5.3D-01, 1.7D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -3.696172 3 C s 95 3.679003 4 C s
64 3.482974 3 C s 120 -3.030703 5 C py
122 3.035620 5 C s 199 2.650129 8 C s
146 -2.562551 6 C px 258 2.560497 10 C px
174 2.358047 7 C py 145 -2.311094 6 C s
Vector 467 Occ=0.000000D+00 E= 4.423086D+00
MO Center= -4.8D-02, 1.7D+00, 1.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 6.997419 10 C s 118 -6.133187 5 C s
37 5.297014 2 C s 64 -4.905978 3 C s
91 4.864903 4 C s 442 -4.577172 17 C s
145 4.226984 6 C s 39 4.079200 2 C py
120 -3.965240 5 C py 65 3.634963 3 C px
Vector 468 Occ=0.000000D+00 E= 4.442917D+00
MO Center= 1.3D-01, -8.9D-01, 1.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.719692 6 C px 173 3.170399 7 C px
174 -2.662928 7 C py 254 -2.424358 10 C px
37 2.375029 2 C s 39 -2.296632 2 C py
336 -2.157981 13 C py 201 2.146075 8 C py
338 -2.061027 13 C s 95 -2.044433 4 C s
Vector 469 Occ=0.000000D+00 E= 4.463673D+00
MO Center= 3.7D-01, 1.6D+00, 1.6D-05, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 -5.735832 5 C s 39 5.253501 2 C py
145 5.188526 6 C s 68 -4.691857 3 C s
172 4.495459 7 C s 37 -4.356324 2 C s
173 -4.123082 7 C px 177 -3.828095 7 C px
122 3.577106 5 C s 253 -3.556100 10 C s
Vector 470 Occ=0.000000D+00 E= 4.483591D+00
MO Center= 2.8D-01, -1.6D+00, 1.2D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 5.422207 4 C s 416 -5.401218 16 C px
444 4.643391 17 C py 172 -4.271925 7 C s
336 -4.189281 13 C py 389 -4.121305 15 C px
118 -3.534603 5 C s 95 -3.260966 4 C s
254 3.221304 10 C px 281 3.232831 11 C px
Vector 471 Occ=0.000000D+00 E= 4.494187D+00
MO Center= 1.5D-01, -7.6D-01, 1.9D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 6.470138 16 C s 174 6.168817 7 C py
91 -5.784107 4 C s 444 5.668091 17 C py
39 5.305856 2 C py 95 5.328925 4 C s
37 -5.189050 2 C s 254 5.124161 10 C px
64 4.724941 3 C s 65 4.003187 3 C px
Vector 472 Occ=0.000000D+00 E= 4.505512D+00
MO Center= 3.4D-01, 5.9D-01, 1.7D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 6.603824 7 C px 146 6.039555 6 C px
120 5.394464 5 C py 281 -5.284177 11 C px
255 -5.238040 10 C py 254 -5.203639 10 C px
444 -5.042310 17 C py 39 -4.986218 2 C py
442 -4.666051 17 C s 280 4.641445 11 C s
Vector 473 Occ=0.000000D+00 E= 4.526845D+00
MO Center= 1.8D-02, -1.0D+00, 2.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 4.866230 17 C s 173 4.660272 7 C px
146 4.599299 6 C px 388 4.152796 15 C s
255 4.029005 10 C py 200 -3.959755 8 C px
444 3.934127 17 C py 174 -3.284664 7 C py
120 3.261934 5 C py 415 -3.182851 16 C s
Vector 474 Occ=0.000000D+00 E= 4.616391D+00
MO Center= 5.3D-01, -2.2D-01, 7.8D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 4.907373 15 C s 95 4.478731 4 C s
91 -3.404428 4 C s 185 -3.387900 7 C d -2
416 -2.628504 16 C px 149 -2.428614 6 C s
415 -2.423961 16 C s 54 2.368537 2 C d 2
150 -2.320997 6 C px 158 -2.297499 6 C d -2
Vector 475 Occ=0.000000D+00 E= 4.682077D+00
MO Center= 2.9D-01, 1.6D+00, -3.1D-05, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 4.927739 11 C s 415 -3.539950 16 C s
508 3.374914 21 H s 388 3.346926 15 C s
37 3.143639 2 C s 172 -3.148134 7 C s
145 3.007686 6 C s 253 -2.872026 10 C s
104 -2.770322 4 C d -2 254 -2.514800 10 C px
Vector 476 Occ=0.000000D+00 E= 4.703515D+00
MO Center= 4.1D-01, -1.3D+00, 6.9D-05, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 4.014013 6 C s 173 -3.763835 7 C px
146 -3.714295 6 C px 172 -3.488048 7 C s
280 2.905148 11 C s 415 -2.639846 16 C s
151 2.452440 6 C py 286 2.412614 11 C py
91 2.393874 4 C s 351 2.318761 13 C d 2
Vector 477 Occ=0.000000D+00 E= 4.821706D+00
MO Center= 5.7D-01, 9.2D-01, 5.4D-05, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 3.872444 10 C s 388 -3.833344 15 C s
307 -2.560084 12 O s 95 2.448232 4 C s
91 -2.430281 4 C s 280 -2.295609 11 C s
151 -2.277627 6 C py 172 2.232016 7 C s
281 2.139795 11 C px 97 -2.019019 4 C py
Vector 478 Occ=0.000000D+00 E= 4.859332D+00
MO Center= 1.8D-02, 2.1D+00, -6.9D-06, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.428977 3 C s 118 -3.254169 5 C s
498 -2.806854 20 H s 151 2.671724 6 C py
253 2.577734 10 C s 280 -2.369790 11 C s
286 2.193696 11 C py 257 2.099819 10 C s
178 2.053243 7 C py 176 -1.995050 7 C s
Vector 479 Occ=0.000000D+00 E= 4.895691D+00
MO Center= 1.7D-02, -1.9D+00, 1.7D-04, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 4.218870 16 C s 538 -3.143136 24 H s
307 2.861894 12 O s 432 -2.184315 16 C d 2
176 1.986573 7 C s 428 1.876895 16 C d -2
419 1.854742 16 C s 266 -1.823322 10 C d -2
95 1.800103 4 C s 443 -1.742581 17 C px
Vector 480 Occ=0.000000D+00 E= 4.955543D+00
MO Center= 6.9D-01, 6.0D-01, 6.5D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 5.620159 11 C py 257 4.854738 10 C s
176 -4.815529 7 C s 95 4.323133 4 C s
149 -4.236424 6 C s 151 4.135003 6 C py
41 -3.764740 2 C s 205 2.789240 8 C py
177 2.749968 7 C px 43 -2.706641 2 C py
Vector 481 Occ=0.000000D+00 E= 5.088035D+00
MO Center= 5.7D-01, -1.7D+00, 1.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 2.711037 7 C s 419 2.406422 16 C s
286 -2.380822 11 C py 199 2.202779 8 C s
393 2.020191 15 C px 95 1.987213 4 C s
340 1.971669 13 C py 284 -1.917626 11 C s
338 -1.890466 13 C s 37 -1.855335 2 C s
Vector 482 Occ=0.000000D+00 E= 5.141285D+00
MO Center= -1.7D+00, 2.2D+00, -4.0D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.420733 1 O pz 5 -1.134438 1 O pz
44 -1.123537 2 C pz 13 -1.031781 1 O pz
179 0.785293 7 C pz 306 -0.695659 12 O pz
17 0.612727 1 O pz 310 0.572159 12 O pz
302 0.551852 12 O pz 71 0.507565 3 C pz
Vector 483 Occ=0.000000D+00 E= 5.159987D+00
MO Center= 8.1D-01, 6.3D-01, -2.8D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 1.421721 12 O pz 302 -1.118564 12 O pz
179 1.112737 7 C pz 310 -1.094604 12 O pz
152 -0.895691 6 C pz 44 -0.751642 2 C pz
9 0.717149 1 O pz 314 0.678992 12 O pz
5 -0.568638 1 O pz 287 -0.514021 11 C pz
Vector 484 Occ=0.000000D+00 E= 5.180003D+00
MO Center= 5.1D-01, 3.5D+00, -4.9D-07, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.797137 3 C s 70 1.767245 3 C py
115 1.736566 5 C px 69 -1.676348 3 C px
95 1.579665 4 C s 145 -1.568467 6 C s
123 -1.529307 5 C px 61 1.411885 3 C px
88 1.396125 4 C px 500 -1.383041 20 H s
Vector 485 Occ=0.000000D+00 E= 5.182974D+00
MO Center= -2.2D+00, -2.6D+00, 6.3D-04, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
468 1.559552 18 O pz 449 -1.295286 17 C pz
464 -1.245467 18 O pz 260 1.203486 10 C pz
472 -1.122125 18 O pz 476 0.652422 18 O pz
422 0.573493 16 C pz 287 -0.396546 11 C pz
445 0.390377 17 C pz 256 -0.361536 10 C pz
Vector 486 Occ=0.000000D+00 E= 5.193175D+00
MO Center= 6.1D-01, 3.5D-01, 1.7D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 2.215765 10 C px 91 -1.877127 4 C s
393 1.783345 15 C px 340 1.762331 13 C py
149 -1.719867 6 C s 170 1.616537 7 C py
444 1.621357 17 C py 281 1.598165 11 C px
197 1.577265 8 C py 280 -1.580036 11 C s
Vector 487 Occ=0.000000D+00 E= 5.233776D+00
MO Center= -2.4D+00, 5.7D-02, 1.5D-04, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.601127 9 O pz 221 -1.274931 9 O pz
206 -1.110399 8 C pz 229 -1.108945 9 O pz
233 0.745175 9 O pz 179 0.561944 7 C pz
260 0.445625 10 C pz 202 0.382729 8 C pz
256 -0.271913 10 C pz 175 -0.270032 7 C pz
Vector 488 Occ=0.000000D+00 E= 5.234350D+00
MO Center= 1.3D+00, 1.6D+00, 9.6D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 4.544174 4 C s 118 4.060586 5 C s
91 -3.652232 4 C s 64 2.558821 3 C s
147 -1.996143 6 C py 392 1.804556 15 C s
420 -1.807132 16 C px 393 -1.786810 15 C px
151 -1.689929 6 C py 43 -1.591447 2 C py
Vector 489 Occ=0.000000D+00 E= 5.252758D+00
MO Center= 5.3D-01, -2.4D+00, 1.8D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 3.012406 5 C s 176 2.428306 7 C s
257 -2.284620 10 C s 415 -2.217647 16 C s
91 -1.942032 4 C s 388 1.890781 15 C s
64 1.777832 3 C s 147 -1.741908 6 C py
421 1.623826 16 C py 338 -1.583281 13 C s
Vector 490 Occ=0.000000D+00 E= 5.298239D+00
MO Center= 3.0D+00, -1.9D+00, -3.7D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
341 1.572514 13 C pz 360 -1.561849 14 O pz
287 -1.413767 11 C pz 356 1.244589 14 O pz
364 1.081501 14 O pz 260 0.915528 10 C pz
395 -0.824042 15 C pz 368 -0.759961 14 O pz
449 -0.652246 17 C pz 422 0.557894 16 C pz
Vector 491 Occ=0.000000D+00 E= 5.352197D+00
MO Center= 4.9D-01, -1.1D+00, 7.4D-05, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 2.718233 17 C py 266 -2.044632 10 C d -2
412 -2.044109 16 C px 385 -1.764481 15 C px
251 1.734766 10 C py 332 -1.553217 13 C py
116 1.513036 5 C py 293 -1.514822 11 C d -2
455 1.406800 17 C d -2 282 1.381405 11 C py
Vector 492 Occ=0.000000D+00 E= 5.395481D+00
MO Center= 6.3D-02, 1.6D+00, 1.1D-05, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.830115 2 C py 116 -2.302223 5 C py
185 -2.060955 7 C d -2 61 2.040912 3 C px
201 1.999949 8 C py 88 1.969961 4 C px
170 1.823848 7 C py 440 1.730731 17 C py
158 -1.622439 6 C d -2 50 1.490128 2 C d -2
Vector 493 Occ=0.000000D+00 E= 5.564987D+00
MO Center= 1.1D+00, -1.2D+00, -1.5D-04, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 3.816053 10 C py 145 -3.405350 6 C s
282 -3.327915 11 C py 419 2.971415 16 C s
336 -2.902745 13 C py 280 2.880793 11 C s
118 2.845306 5 C s 201 2.805300 8 C py
338 -2.810468 13 C s 199 -2.682255 8 C s
Vector 494 Occ=0.000000D+00 E= 5.662647D+00
MO Center= -7.8D-01, 2.0D-01, -6.9D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 5.827844 7 C px 201 5.773744 8 C py
254 -5.220222 10 C px 146 4.482171 6 C px
280 3.977805 11 C s 281 -3.977086 11 C px
145 -3.480110 6 C s 336 2.596818 13 C py
189 2.489480 7 C d 2 174 2.307736 7 C py
Vector 495 Occ=0.000000D+00 E= 5.753864D+00
MO Center= -1.4D+00, 2.7D-01, -4.7D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 6.455259 4 C s 254 -3.938114 10 C px
281 -3.940637 11 C px 43 -3.681494 2 C py
444 -3.090872 17 C py 336 2.982236 13 C py
174 2.883501 7 C py 420 -2.844745 16 C px
393 -2.820645 15 C px 37 -2.739074 2 C s
Vector 496 Occ=0.000000D+00 E= 5.794826D+00
MO Center= 8.5D-01, -7.9D-02, -1.6D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.368338 11 C px 254 3.283786 10 C px
307 -3.231026 12 O s 336 -2.843496 13 C py
253 2.159281 10 C s 95 2.141930 4 C s
146 2.096921 6 C px 444 2.023103 17 C py
270 1.673757 10 C d 2 297 -1.663903 11 C d 2
Vector 497 Occ=0.000000D+00 E= 5.814310D+00
MO Center= -2.2D+00, -7.7D-01, 2.3D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
469 2.705892 18 O s 255 -2.357948 10 C py
442 -2.227337 17 C s 10 -1.975800 1 O s
16 -1.718193 1 O py 232 -1.721774 9 O py
475 -1.657441 18 O py 286 -1.617462 11 C py
259 -1.533982 10 C py 37 1.466007 2 C s
Vector 498 Occ=0.000000D+00 E= 6.193327D+00
MO Center= 1.7D+00, -1.4D+00, -1.9D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 3.458581 14 O s 286 -2.418287 11 C py
95 -2.138014 4 C s 331 -1.952486 13 C px
358 -1.658271 14 O px 254 1.629116 10 C px
149 1.569641 6 C s 281 1.529440 11 C px
307 -1.517376 12 O s 351 -1.518539 13 C d 2
Vector 499 Occ=0.000000D+00 E= 6.277377D+00
MO Center= -2.1D+00, 4.6D-01, 4.7D-05, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 2.692727 4 C s 226 -2.641634 9 O s
199 2.456309 8 C s 196 -1.877190 8 C px
43 -1.788087 2 C py 281 -1.496283 11 C px
223 -1.342494 9 O px 448 1.265475 17 C py
253 -1.240354 10 C s 203 -1.233775 8 C s
Vector 500 Occ=0.000000D+00 E= 6.293185D+00
MO Center= -1.2D+00, 5.2D-01, -9.7D-05, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.704307 9 O s 173 -2.315900 7 C px
37 -2.290480 2 C s 54 2.238357 2 C d 2
39 2.023470 2 C py 185 -1.935479 7 C d -2
176 -1.850638 7 C s 361 -1.853077 14 O s
200 1.811707 8 C px 254 1.771876 10 C px
Vector 501 Occ=0.000000D+00 E= 6.312205D+00
MO Center= -1.6D+00, -1.4D+00, 3.2D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 3.931962 9 O s 442 -3.951276 17 C s
255 -3.454462 10 C py 200 2.999403 8 C px
459 2.583848 17 C d 2 444 -2.453514 17 C py
266 2.355737 10 C d -2 196 2.183215 8 C px
254 -2.078823 10 C px 361 2.082443 14 O s
Vector 502 Occ=0.000000D+00 E= 6.374414D+00
MO Center= 9.0D-01, 2.2D-01, -2.0D-04, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 -3.152833 7 C py 37 2.907475 2 C s
118 -2.743198 5 C s 255 -2.553176 10 C py
147 2.296517 6 C py 442 -2.128267 17 C s
39 -2.033264 2 C py 172 -1.975648 7 C s
282 1.974051 11 C py 173 1.887273 7 C px
Vector 503 Occ=0.000000D+00 E= 6.967594D+00
MO Center= -2.4D+00, 7.2D-02, 1.1D-04, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 1.108391 9 O d -1 240 -0.583401 9 O d -1
179 0.430356 7 C pz 260 -0.428117 10 C pz
213 0.307106 8 C d -1 449 0.307496 17 C pz
44 -0.302044 2 C pz 287 0.238079 11 C pz
152 -0.227917 6 C pz 316 -0.152335 12 O d -1
Vector 504 Occ=0.000000D+00 E= 6.993729D+00
MO Center= -2.3D+00, 2.6D+00, -4.3D-04, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.113035 1 O d -1 24 -0.683248 1 O d -1
51 0.300720 2 C d -1 496 0.256012 19 H pz
318 -0.242050 12 O d 1 13 -0.208293 1 O pz
179 -0.187399 7 C pz 323 0.144473 12 O d 1
80 -0.139768 3 C d 1 44 0.120319 2 C pz
Vector 505 Occ=0.000000D+00 E= 7.023265D+00
MO Center= 9.1D-01, -2.2D+00, 2.3D-05, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 0.854648 14 O d -1 478 0.716562 18 O d -1
375 -0.440914 14 O d -1 483 -0.433406 18 O d -1
348 0.220841 13 C d -1 556 -0.168522 25 H pz
456 0.143854 17 C d -1 372 0.129163 14 O d 1
472 0.127316 18 O pz 260 0.126345 10 C pz
Vector 506 Occ=0.000000D+00 E= 7.036097D+00
MO Center= 4.1D-01, -1.7D+00, 6.9D-05, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 -0.733573 18 O d -1 370 0.667474 14 O d -1
318 -0.530112 12 O d 1 483 0.450324 18 O d -1
375 -0.350435 14 O d -1 323 0.335021 12 O d 1
348 0.209991 13 C d -1 456 -0.206897 17 C d -1
310 0.199275 12 O pz 159 0.191267 6 C d -1
Vector 507 Occ=0.000000D+00 E= 7.054319D+00
MO Center= -2.4D+00, 2.5D+00, -4.1D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.123821 1 O d 1 26 -0.747008 1 O d 1
53 -0.439475 2 C d 1 13 0.343856 1 O pz
186 -0.162019 7 C d -1 179 0.160590 7 C pz
316 0.150600 12 O d -1 188 0.147284 7 C d 1
78 0.145686 3 C d -1 260 0.138348 10 C pz
Vector 508 Occ=0.000000D+00 E= 7.063093D+00
MO Center= 8.2D-01, -3.8D-01, -1.1D-04, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 0.936352 12 O d 1 323 -0.610984 12 O d 1
478 -0.460350 18 O d -1 310 -0.380365 12 O pz
294 0.299985 11 C d -1 483 0.290971 18 O d -1
159 -0.280749 6 C d -1 370 0.251663 14 O d -1
372 0.235928 14 O d 1 267 -0.221347 10 C d -1
Vector 509 Occ=0.000000D+00 E= 7.078740D+00
MO Center= -2.4D+00, 8.9D-02, 1.1D-04, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 2.860773 4 C s 199 -2.773919 8 C s
200 -2.393196 8 C px 37 2.357518 2 C s
253 2.340083 10 C s 174 -1.902253 7 C py
442 1.902038 17 C s 255 1.747786 10 C py
172 1.698790 7 C s 226 -1.446376 9 O s
Vector 510 Occ=0.000000D+00 E= 7.089115D+00
MO Center= -2.2D+00, -2.5D+00, 6.4D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
480 1.123012 18 O d 1 485 -0.735048 18 O d 1
458 -0.427299 17 C d 1 472 0.333376 18 O pz
316 -0.183048 12 O d -1 260 0.158359 10 C pz
478 -0.152396 18 O d -1 269 0.150231 10 C d 1
429 -0.147252 16 C d -1 267 0.135861 10 C d -1
Vector 511 Occ=0.000000D+00 E= 7.130757D+00
MO Center= 3.1D+00, -1.9D+00, -3.9D-04, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 5.510845 11 C s 253 -4.016815 10 C s
388 3.799465 15 C s 254 -3.386698 10 C px
415 -3.175076 16 C s 281 -2.798332 11 C px
335 2.462804 13 C px 361 -1.941610 14 O s
443 1.751336 17 C px 334 -1.618271 13 C s
Vector 512 Occ=0.000000D+00 E= 7.177571D+00
MO Center= 1.6D+00, -1.2D-01, -2.4D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 1.041131 12 O d -1 321 -0.780007 12 O d -1
372 -0.377133 14 O d 1 161 -0.363056 6 C d 1
296 0.323160 11 C d 1 269 0.248333 10 C d 1
188 -0.246675 7 C d 1 377 0.238325 14 O d 1
159 -0.232854 6 C d -1 213 0.216355 8 C d -1
Vector 513 Occ=0.000000D+00 E= 7.217968D+00
MO Center= -2.3D+00, 4.1D-02, 1.0D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 1.133673 9 O d 1 242 -0.841732 9 O d 1
215 -0.616210 8 C d 1 229 0.532028 9 O pz
267 -0.297696 10 C d -1 186 0.295418 7 C d -1
318 0.196379 12 O d 1 198 -0.183335 8 C pz
269 0.172610 10 C d 1 456 -0.169244 17 C d -1
Vector 514 Occ=0.000000D+00 E= 7.252072D+00
MO Center= 1.6D+00, 1.3D-01, -2.5D-04, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 6.540297 6 C s 280 5.463621 11 C s
172 -4.671076 7 C s 253 -3.927015 10 C s
173 -2.562498 7 C px 146 -2.342398 6 C px
118 -2.101984 5 C s 91 1.968281 4 C s
254 -1.865973 10 C px 307 -1.693097 12 O s
Vector 515 Occ=0.000000D+00 E= 7.280458D+00
MO Center= -2.4D+00, 2.6D+00, -4.2D-04, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.839192 2 C s 172 -4.016342 7 C s
64 -3.766327 3 C s 10 -3.674618 1 O s
118 -2.416965 5 C s 145 2.140407 6 C s
91 2.101604 4 C s 95 2.109648 4 C s
205 1.815938 8 C py 488 1.626133 19 H s
Vector 516 Occ=0.000000D+00 E= 7.283001D+00
MO Center= 2.9D+00, -1.7D+00, -3.6D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 1.064866 14 O d 1 377 -0.780457 14 O d 1
350 -0.568717 13 C d 1 364 -0.470329 14 O pz
316 0.415408 12 O d -1 321 -0.350201 12 O d -1
294 -0.306254 11 C d -1 296 0.230010 11 C d 1
267 0.191822 10 C d -1 333 0.183162 13 C pz
Vector 517 Occ=0.000000D+00 E= 7.322120D+00
MO Center= -2.2D+00, -2.5D+00, 6.2D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 6.463068 17 C s 469 -3.552470 18 O s
253 -3.421601 10 C s 415 -3.301083 16 C s
205 -1.834509 8 C py 470 -1.621355 18 O px
548 1.624047 25 H s 37 -1.562975 2 C s
419 1.525977 16 C s 473 -1.455280 18 O s
Vector 518 Occ=0.000000D+00 E= 7.415583D+00
MO Center= -2.4D+00, 4.5D-01, 2.8D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 5.353970 8 C s 226 -3.020603 9 O s
227 -1.976193 9 O px 230 -1.930570 9 O s
253 -1.575674 10 C s 172 -1.504852 7 C s
442 -1.274594 17 C s 37 -1.125441 2 C s
216 1.057034 8 C d 2 255 -1.035940 10 C py
Vector 519 Occ=0.000000D+00 E= 7.437898D+00
MO Center= -2.2D+00, 1.1D+00, -1.5D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.189752 8 C s 174 1.378313 7 C py
95 -1.298020 4 C s 50 1.275381 2 C d -2
173 1.221375 7 C px 12 1.071032 1 O py
14 -1.006344 1 O s 226 -0.959643 9 O s
18 -0.923248 1 O d -2 38 -0.899909 2 C px
Vector 520 Occ=0.000000D+00 E= 7.456611D+00
MO Center= -1.1D+00, -1.2D+00, 1.5D-04, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 3.620062 8 C s 172 -1.596065 7 C s
255 -1.601130 10 C py 95 -1.422770 4 C s
254 1.263923 10 C px 334 1.222599 13 C s
253 -1.172833 10 C s 145 1.126107 6 C s
392 -1.051283 15 C s 455 -0.969132 17 C d -2
Vector 521 Occ=0.000000D+00 E= 7.495440D+00
MO Center= 1.8D+00, -1.5D+00, -2.7D-04, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 6.319271 13 C s 442 -3.196560 17 C s
361 -3.141280 14 O s 388 -2.167531 15 C s
415 1.992095 16 C s 255 -1.974354 10 C py
362 1.973371 14 O px 365 -1.588618 14 O s
280 -1.298074 11 C s 281 -1.293995 11 C px
Vector 522 Occ=0.000000D+00 E= 7.500715D+00
MO Center= -1.1D+00, -6.2D-01, 4.9D-05, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 2.782600 13 C s 173 -2.011751 7 C px
212 1.534968 8 C d -2 95 1.473336 4 C s
361 -1.373125 14 O s 145 1.265892 6 C s
254 1.238360 10 C px 286 1.168509 11 C py
41 -1.156128 2 C s 201 -1.159954 8 C py
Vector 523 Occ=0.000000D+00 E= 7.520311D+00
MO Center= 1.6D+00, -1.8D+00, -1.5D-04, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 1.941892 6 C s 151 -1.698631 6 C py
340 -1.539918 13 C py 420 -1.531602 16 C px
347 1.433984 13 C d -2 446 -1.348070 17 C s
419 -1.339045 16 C s 393 -1.250667 15 C px
338 1.173286 13 C s 334 -1.112790 13 C s
Vector 524 Occ=0.000000D+00 E= 7.616759D+00
MO Center= -2.4D+00, 2.6D+00, -4.2D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
488 -2.354372 19 H s 64 2.315012 3 C s
39 -2.082669 2 C py 145 -1.943436 6 C s
12 1.891237 1 O py 38 -1.768592 2 C px
419 1.766782 16 C s 14 -1.712390 1 O s
338 -1.674788 13 C s 11 -1.657536 1 O px
Vector 525 Occ=0.000000D+00 E= 7.659763D+00
MO Center= -2.2D+00, -2.5D+00, 6.3D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.086182 4 C s 280 2.520567 11 C s
254 -2.286513 10 C px 548 2.261105 25 H s
415 -2.237955 16 C s 444 -2.019876 17 C py
443 1.993164 17 C px 471 1.971990 18 O py
420 -1.845723 16 C px 473 1.816196 18 O s
Vector 526 Occ=0.000000D+00 E= 7.732381D+00
MO Center= 1.5D+00, 1.1D-01, -2.3D-04, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 4.223515 11 C s 253 -3.474526 10 C s
254 -3.376917 10 C px 281 -3.295263 11 C px
145 3.153261 6 C s 307 -2.536662 12 O s
309 -1.671425 12 O py 158 -1.545036 6 C d -2
297 1.509667 11 C d 2 185 -1.400348 7 C d -2
Vector 527 Occ=0.000000D+00 E= 7.783932D+00
MO Center= 1.6D+00, 8.4D-02, -2.5D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 4.269686 6 C px 281 -4.157405 11 C px
173 3.961762 7 C px 309 -3.713381 12 O py
254 -3.585279 10 C px 201 2.871247 8 C py
172 2.770882 7 C s 145 -2.187499 6 C s
282 -2.124164 11 C py 253 -1.932822 10 C s
Vector 528 Occ=0.000000D+00 E= 2.377161D+01
MO Center= 4.3D-01, 1.3D+00, 1.6D-05, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.064524 8 C s 253 -1.548108 10 C s
172 -1.520879 7 C s 340 1.018643 13 C py
338 -0.988062 13 C s 419 0.929833 16 C s
83 -0.904497 4 C s 122 -0.880240 5 C s
393 0.844631 15 C px 149 -0.837034 6 C s
Vector 529 Occ=0.000000D+00 E= 2.393801D+01
MO Center= 3.0D-01, -1.0D+00, 1.3D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -1.941071 11 C py 176 1.923453 7 C s
257 -1.726579 10 C s 151 -1.616154 6 C py
41 1.487090 2 C s 338 -1.099850 13 C s
380 -1.014815 15 C s 254 0.994798 10 C px
149 0.989023 6 C s 407 -0.956983 16 C s
Vector 530 Occ=0.000000D+00 E= 2.410013D+01
MO Center= -3.7D-01, 8.4D-01, -1.6D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 1.330169 8 C px 164 -1.138711 7 C s
255 -1.096769 10 C py 191 1.052090 8 C s
163 1.034603 7 C s 226 0.998965 9 O s
442 -1.003760 17 C s 190 -0.952856 8 C s
29 0.823417 2 C s 174 0.812835 7 C py
Vector 531 Occ=0.000000D+00 E= 2.414069D+01
MO Center= 4.1D-01, 2.8D+00, -5.4D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.473317 3 C s 55 -1.336008 3 C s
145 1.157948 6 C s 110 -1.109543 5 C s
109 1.006119 5 C s 137 0.977205 6 C s
136 -0.883857 6 C s 254 0.850791 10 C px
173 -0.794162 7 C px 281 0.746777 11 C px
Vector 532 Occ=0.000000D+00 E= 2.416977D+01
MO Center= 1.2D-01, -1.9D-01, 9.4D-05, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.114738 2 C s 176 1.055663 7 C s
257 -1.010262 10 C s 434 -0.978386 17 C s
83 -0.962606 4 C s 245 0.951901 10 C s
380 0.894745 15 C s 433 0.885420 17 C s
82 0.871361 4 C s 29 0.859955 2 C s
Vector 533 Occ=0.000000D+00 E= 2.419096D+01
MO Center= 9.5D-01, -1.7D+00, -1.3D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 1.593420 11 C s 326 -1.447171 13 C s
325 1.309277 13 C s 272 1.144144 11 C s
271 -1.034569 11 C s 254 -0.941459 10 C px
335 0.856182 13 C px 253 -0.772025 10 C s
407 0.760401 16 C s 434 -0.762124 17 C s
Vector 534 Occ=0.000000D+00 E= 2.421551D+01
MO Center= 6.5D-01, 1.5D+00, 5.4D-05, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.180651 4 C s 83 1.048135 4 C s
110 -1.034857 5 C s 82 -0.947730 4 C s
109 0.936492 5 C s 56 -0.751524 3 C s
173 -0.747355 7 C px 137 0.739967 6 C s
253 0.735707 10 C s 119 0.717108 5 C px
Vector 535 Occ=0.000000D+00 E= 2.425476D+01
MO Center= 4.1D-01, -1.8D+00, 1.0D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
380 1.217045 15 C s 407 -1.155974 16 C s
379 -1.101347 15 C s 406 1.045482 16 C s
335 0.929353 13 C px 282 -0.883632 11 C py
255 0.798327 10 C py 443 0.788209 17 C px
174 0.780713 7 C py 245 -0.767444 10 C s
Vector 536 Occ=0.000000D+00 E= 2.427882D+01
MO Center= 1.2D-01, 1.7D-01, 5.8D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 1.786061 8 C s 164 -1.083090 7 C s
407 1.013215 16 C s 163 0.975169 7 C s
172 -0.966201 7 C s 255 -0.920248 10 C py
406 -0.914465 16 C s 83 0.813086 4 C s
82 -0.731688 4 C s 56 0.725388 3 C s
Vector 537 Occ=0.000000D+00 E= 2.435204D+01
MO Center= 1.3D-01, 1.7D+00, -4.0D-05, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.357221 2 C s 28 -1.214863 2 C s
110 -1.166056 5 C s 109 1.047272 5 C s
33 -0.908017 2 C s 281 -0.884177 11 C px
137 -0.879562 6 C s 136 0.787610 6 C s
114 0.748305 5 C s 95 -0.724856 4 C s
Vector 538 Occ=0.000000D+00 E= 2.440181D+01
MO Center= 2.3D-01, -1.3D+00, 7.8D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 1.166108 17 C s 176 1.104418 7 C s
245 1.099412 10 C s 326 -1.077270 13 C s
257 -1.051013 10 C s 433 -1.044129 17 C s
244 -0.985876 10 C s 325 0.965533 13 C s
205 -0.932767 8 C py 438 -0.778961 17 C s
Vector 539 Occ=0.000000D+00 E= 2.443668D+01
MO Center= 2.6D-01, -2.8D-01, -4.0D-05, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.494686 4 C s 272 1.323849 11 C s
280 1.232973 11 C s 271 -1.183794 11 C s
174 -1.056819 7 C py 146 1.021446 6 C px
191 -1.004160 8 C s 205 -0.996776 8 C py
254 -0.979914 10 C px 164 -0.936532 7 C s
Vector 540 Occ=0.000000D+00 E= 2.447988D+01
MO Center= -3.5D-01, -4.4D-01, 3.2D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 1.555693 8 C s 190 -1.386217 8 C s
255 -1.279015 10 C py 145 -1.146116 6 C s
281 -1.087563 11 C px 195 -1.055267 8 C s
266 -0.955037 10 C d -2 442 -0.949761 17 C s
307 0.822458 12 O s 245 0.810227 10 C s
Vector 541 Occ=0.000000D+00 E= 5.014952D+01
MO Center= -2.4D+00, 2.7D+00, -4.3D-04, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -2.341023 1 O s 1 2.236352 1 O s
38 -1.456376 2 C px 145 -1.248061 6 C s
10 -1.179658 1 O s 173 1.079200 7 C px
64 1.016855 3 C s 91 -0.991917 4 C s
174 0.931844 7 C py 199 0.742023 8 C s
Vector 542 Occ=0.000000D+00 E= 5.018650D+01
MO Center= -2.2D+00, -2.5D+00, 6.1D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
461 -2.271335 18 O s 460 2.170095 18 O s
443 -1.396868 17 C px 469 -1.141385 18 O s
280 -1.080747 11 C s 255 -0.955944 10 C py
415 0.929658 16 C s 254 0.913452 10 C px
388 -0.877058 15 C s 199 0.749594 8 C s
Vector 543 Occ=0.000000D+00 E= 5.021789D+01
MO Center= 4.8D-01, -1.6D-02, -1.3D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 -1.936910 12 O s 298 1.847265 12 O s
199 1.549685 8 C s 307 -1.322706 12 O s
218 -1.169087 9 O s 217 1.117570 9 O s
311 -1.056712 12 O s 254 0.874764 10 C px
147 -0.852665 6 C py 281 0.699190 11 C px
Vector 544 Occ=0.000000D+00 E= 5.030012D+01
MO Center= 8.7D-01, -1.1D+00, -1.8D-04, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 1.822708 11 C s 353 -1.739280 14 O s
352 1.662124 14 O s 253 -1.599694 10 C s
200 1.443044 8 C px 218 1.430564 9 O s
217 -1.364868 9 O s 335 1.149938 13 C px
174 1.106377 7 C py 388 1.017802 15 C s
Vector 545 Occ=0.000000D+00 E= 5.031699D+01
MO Center= 8.5D-01, -7.4D-01, -1.9D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 1.507840 14 O s 352 -1.440397 14 O s
218 1.380199 9 O s 217 -1.316321 9 O s
200 1.298721 8 C px 255 -1.290143 10 C py
145 1.181263 6 C s 299 -1.166732 12 O s
298 1.110177 12 O s 282 1.066686 11 C py
center of mass
--------------
x = 0.00008841 y = -0.02385744 z = 0.00002322
moments of inertia (a.u.)
------------------
4982.614373313999 441.845459692642 0.165332877961
441.845459692642 2497.756044374937 0.225953157172
0.165332877961 0.225953157172 7480.370266533710
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -1.609553 -0.713947 -0.713947 -0.181659
1 0 1 0 2.542549 1.298857 1.298857 -0.055165
1 0 0 1 0.000977 -0.002085 -0.002085 0.005146
2 2 0 0 -109.885623 -704.692215 -704.692215 1299.498806
2 1 1 0 11.114382 112.676628 112.676628 -214.238874
2 1 0 1 -0.000314 0.044004 0.044004 -0.088322
2 0 2 0 -79.326654 -1387.351238 -1387.351238 2695.375821
2 0 1 1 -0.002501 0.060064 0.060064 -0.122629
2 0 0 2 -80.716436 -40.358239 -40.358239 0.000042
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 25
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
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: 556
number of shells: 240
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 21.0 434
C 0.70 49 21.0 434
H 0.35 45 22.0 434
Grid pruning is: on
Number of quadrature shells: 1197
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636912 5.154679 -0.000836 -0.000185 -0.000135 -0.000009
2 C -2.063228 4.978386 -0.000326 -0.000158 0.000050 0.000002
3 C -0.613020 7.170566 -0.000004 0.000339 -0.000077 -0.000001
4 C 2.022516 7.028108 0.000304 -0.000027 0.000219 -0.000000
5 C 3.219473 4.718385 0.000156 0.000009 -0.000344 0.000002
6 C 1.749421 2.511319 -0.000185 0.000006 0.000273 0.000004
7 C -0.908804 2.563882 -0.000271 0.000080 -0.000055 -0.000004
8 C -2.343066 0.140818 0.000056 0.000216 0.000058 0.000003
9 O -4.657295 0.115456 0.000214 -0.000317 0.000278 0.000001
10 C -0.773720 -2.167936 0.000221 0.000065 -0.000230 -0.000002
11 C 1.881469 -1.966352 -0.000190 0.000060 0.000305 0.000003
12 O 3.055736 0.352367 -0.000465 -0.000186 -0.000144 -0.000006
13 C 3.655830 -4.051894 -0.000324 0.000234 -0.000417 -0.000000
14 O 6.025861 -3.745294 -0.000758 -0.000458 -0.000091 0.000000
15 C 2.410714 -6.439647 0.000109 -0.000267 0.000298 0.000000
16 C -0.207074 -6.690992 0.000597 0.000286 0.000194 -0.000001
17 C -1.819400 -4.628993 0.000727 0.000106 -0.000246 0.000003
18 O -4.422926 -4.976902 0.001250 0.000098 0.000149 -0.000003
19 H -5.064527 6.921907 0.000180 0.000044 -0.000134 0.000005
20 H -1.552606 8.991051 -0.000067 -0.000066 -0.000018 -0.000000
21 H 3.125436 8.750359 0.000615 0.000023 -0.000025 0.000001
22 H 5.251186 4.533146 0.000276 -0.000022 0.000100 -0.000000
23 H 3.604242 -8.101766 0.000024 0.000244 0.000108 -0.000001
24 H -1.035463 -8.572834 0.000868 -0.000289 -0.000022 -0.000000
25 H -4.692326 -6.773377 0.002793 0.000165 -0.000094 0.000003
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 62.81 |
----------------------------------------
| WALL | 0.04 | 68.76 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -876.02832214 -3.5D-05 0.00047 0.00010 0.00336 0.01291 2075.2
ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.36513 0.00012
2 Stretch 1 19 0.96216 -0.00014
3 Stretch 2 3 1.39092 0.00013
4 Stretch 2 7 1.41623 -0.00019
5 Stretch 3 4 1.39670 -0.00003
6 Stretch 3 20 1.08410 0.00001
7 Stretch 4 5 1.37663 0.00009
8 Stretch 4 21 1.08224 -0.00001
9 Stretch 5 6 1.40329 -0.00010
10 Stretch 5 22 1.07960 -0.00003
11 Stretch 6 7 1.40695 -0.00006
12 Stretch 6 12 1.33532 0.00001
13 Stretch 7 8 1.49002 -0.00019
14 Stretch 8 9 1.22471 0.00031
15 Stretch 8 10 1.47727 0.00017
16 Stretch 10 11 1.40911 -0.00015
17 Stretch 10 17 1.41502 -0.00009
18 Stretch 11 12 1.37539 -0.00012
19 Stretch 11 13 1.44900 0.00003
20 Stretch 13 14 1.26462 -0.00047
21 Stretch 13 15 1.42502 -0.00039
22 Stretch 15 16 1.39164 -0.00014
23 Stretch 15 23 1.08283 0.00005
24 Stretch 16 17 1.38513 -0.00025
25 Stretch 16 24 1.08804 0.00014
26 Stretch 17 18 1.38997 -0.00026
27 Stretch 18 25 0.96128 0.00007
28 Bend 1 2 3 119.56754 0.00021
29 Bend 1 2 7 119.47198 -0.00015
30 Bend 2 1 19 107.52092 -0.00001
31 Bend 2 3 4 120.39211 0.00000
32 Bend 2 3 20 119.21480 -0.00004
33 Bend 2 7 6 116.68623 0.00010
34 Bend 2 7 8 123.82440 -0.00018
35 Bend 3 2 7 120.96047 -0.00006
36 Bend 3 4 5 120.48833 -0.00008
37 Bend 3 4 21 119.54128 0.00006
38 Bend 4 3 20 120.39309 0.00003
39 Bend 4 5 6 118.93942 -0.00003
40 Bend 4 5 22 122.60380 -0.00004
41 Bend 5 4 21 119.97039 0.00002
42 Bend 5 6 7 122.53343 0.00006
43 Bend 5 6 12 115.15693 0.00002
44 Bend 6 5 22 118.45678 0.00006
45 Bend 6 7 8 119.48937 0.00008
46 Bend 6 12 11 121.96417 0.00005
47 Bend 7 6 12 122.30965 -0.00007
48 Bend 7 8 9 121.25006 -0.00015
49 Bend 7 8 10 115.17240 -0.00004
50 Bend 8 10 11 119.86382 -0.00006
51 Bend 8 10 17 122.77440 0.00014
52 Bend 9 8 10 123.57754 0.00019
53 Bend 10 11 12 121.20059 0.00004
54 Bend 10 11 13 126.04925 -0.00011
55 Bend 10 17 16 118.95714 0.00007
56 Bend 10 17 18 120.63151 0.00003
57 Bend 11 10 17 117.36178 -0.00008
58 Bend 11 13 14 123.01971 -0.00001
59 Bend 11 13 15 112.06894 0.00006
60 Bend 12 11 13 112.75016 0.00007
61 Bend 13 15 16 123.02460 0.00005
62 Bend 13 15 23 116.77857 -0.00016
63 Bend 14 13 15 124.91135 -0.00005
64 Bend 15 16 17 122.53828 0.00002
65 Bend 15 16 24 119.24353 0.00013
66 Bend 16 15 23 120.19683 0.00011
67 Bend 16 17 18 120.41135 -0.00010
68 Bend 17 16 24 118.21818 -0.00015
69 Bend 17 18 25 106.13989 -0.00017
70 Torsion 1 2 3 4 -179.99461 0.00000
71 Torsion 1 2 3 20 0.00312 0.00000
72 Torsion 1 2 7 6 179.98913 -0.00000
73 Torsion 1 2 7 8 -0.01953 -0.00000
74 Torsion 2 3 4 5 0.00353 0.00000
75 Torsion 2 3 4 21 -179.99800 0.00000
76 Torsion 2 7 6 5 0.00799 0.00000
77 Torsion 2 7 6 12 -179.99092 0.00000
78 Torsion 2 7 8 9 0.00247 -0.00000
79 Torsion 2 7 8 10 -179.99635 -0.00000
80 Torsion 3 2 1 19 -0.03550 -0.00000
81 Torsion 3 2 7 6 -0.00743 -0.00000
82 Torsion 3 2 7 8 179.98391 -0.00000
83 Torsion 3 4 5 6 -0.00307 -0.00000
84 Torsion 3 4 5 22 179.99638 -0.00000
85 Torsion 4 3 2 7 0.00194 0.00000
86 Torsion 4 5 6 7 -0.00288 -0.00000
87 Torsion 4 5 6 12 179.99610 -0.00000
88 Torsion 5 4 3 20 -179.99418 0.00000
89 Torsion 5 6 7 8 -179.98375 0.00000
90 Torsion 5 6 12 11 179.98372 -0.00000
91 Torsion 6 5 4 21 179.99847 -0.00000
92 Torsion 6 7 8 9 179.99358 -0.00000
93 Torsion 6 7 8 10 -0.00524 -0.00000
94 Torsion 6 12 11 10 0.00459 0.00000
95 Torsion 6 12 11 13 -179.99432 0.00000
96 Torsion 7 2 1 19 179.96789 -0.00000
97 Torsion 7 2 3 20 179.99968 0.00000
98 Torsion 7 6 5 22 179.99765 -0.00000
99 Torsion 7 6 12 11 -0.01730 -0.00000
100 Torsion 7 8 10 11 -0.00641 -0.00000
101 Torsion 7 8 10 17 179.99504 -0.00000
102 Torsion 8 7 6 12 0.01734 0.00000
103 Torsion 8 10 11 12 0.00727 0.00000
104 Torsion 8 10 11 13 -179.99398 0.00000
105 Torsion 8 10 17 16 179.99368 -0.00000
106 Torsion 8 10 17 18 -0.00389 -0.00000
107 Torsion 9 8 10 11 179.99481 -0.00000
108 Torsion 9 8 10 17 -0.00374 -0.00000
109 Torsion 10 11 13 14 179.99830 -0.00000
110 Torsion 10 11 13 15 -0.00216 -0.00000
111 Torsion 10 17 16 15 0.00317 0.00000
112 Torsion 10 17 16 24 -179.99616 0.00000
113 Torsion 10 17 18 25 -179.95847 0.00000
114 Torsion 11 10 17 16 -0.00491 -0.00000
115 Torsion 11 10 17 18 179.99752 -0.00000
116 Torsion 11 13 15 16 0.00000 -0.00000
117 Torsion 11 13 15 23 179.99945 -0.00000
118 Torsion 12 6 5 22 -0.00337 -0.00000
119 Torsion 12 11 10 17 -179.99411 0.00000
120 Torsion 12 11 13 14 -0.00285 -0.00000
121 Torsion 12 11 13 15 179.99669 -0.00000
122 Torsion 13 11 10 17 0.00465 0.00000
123 Torsion 13 15 16 17 -0.00066 0.00000
124 Torsion 13 15 16 24 179.99867 0.00000
125 Torsion 14 13 15 16 179.99957 -0.00000
126 Torsion 14 13 15 23 -0.00102 -0.00000
127 Torsion 15 16 17 18 -179.99925 0.00000
128 Torsion 16 17 18 25 0.04399 0.00000
129 Torsion 17 16 15 23 180.00000 0.00000
130 Torsion 18 17 16 24 0.00142 0.00000
131 Torsion 20 3 4 21 0.00429 0.00000
132 Torsion 21 4 5 22 -0.00209 -0.00000
133 Torsion 23 15 16 24 -0.00072 0.00000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 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
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 25
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
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: 556
number of shells: 240
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 21.0 434
C 0.70 49 21.0 434
H 0.35 45 22.0 434
Grid pruning is: on
Number of quadrature shells: 1197
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 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.88963E-08
Largest S eigenvalue : 9.04824E-06
!! The overlap matrix has 11 vectors deemed linearly dependent with
eigenvalues:
5.89D-08 1.97D-07 2.67D-07 3.17D-07 1.14D-06 1.18D-06 2.41D-06 3.17D-06
3.72D-06 4.31D-06 9.05D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Time after variat. SCF: 2077.9
Time prior to 1st pass: 2077.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.08 62080388
Stack Space remaining (MW): 62.26 62255468
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -876.0283202503 -2.13D+03 4.24D-05 4.43D-05 2097.5
d= 0,ls=0.0,diis 2 -876.0283253453 -5.09D-06 6.36D-06 1.85D-06 2113.2
d= 0,ls=0.0,diis 3 -876.0283250308 3.14D-07 3.92D-06 4.54D-06 2132.8
Total DFT energy = -876.028325030766
One electron energy = -3701.505015108244
Coulomb energy = 1688.750357251070
Exchange-Corr. energy = -116.556973440810
Nuclear repulsion energy = 1253.283306267217
Numeric. integr. density = 125.999982111155
Total iterative time = 55.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.906104D+01
MO Center= -2.5D+00, 2.7D+00, -3.7D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551327 1 O s 2 0.469583 1 O s
38 -0.026075 2 C px
Vector 2 Occ=2.000000D+00 E=-1.906075D+01
MO Center= 1.6D+00, 1.9D-01, -2.3D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.551332 12 O s 299 0.469479 12 O s
307 -0.029984 12 O s 199 0.025794 8 C s
Vector 3 Occ=2.000000D+00 E=-1.901787D+01
MO Center= -2.3D+00, -2.6D+00, 6.3D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
460 0.551334 18 O s 461 0.469586 18 O s
443 -0.026635 17 C px
Vector 4 Occ=2.000000D+00 E=-1.896230D+01
MO Center= -2.5D+00, 5.8D-02, 1.1D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.551307 9 O s 218 0.469576 9 O s
200 -0.034458 8 C px
Vector 5 Occ=2.000000D+00 E=-1.889300D+01
MO Center= 3.2D+00, -2.0D+00, -3.6D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 0.551333 14 O s 353 0.469608 14 O s
335 0.027050 13 C px
Vector 6 Occ=2.000000D+00 E=-1.014819D+01
MO Center= -1.1D+00, 2.6D+00, -1.5D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.563031 2 C s 29 0.462939 2 C s
Vector 7 Occ=2.000000D+00 E=-1.013936D+01
MO Center= 9.3D-01, 1.3D+00, -9.6D-05, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.563003 6 C s 137 0.462876 6 C s
145 -0.028644 6 C s 141 0.025406 6 C s
Vector 8 Occ=2.000000D+00 E=-1.013107D+01
MO Center= -1.2D+00, 7.4D-02, 3.7D-05, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.563086 8 C s 191 0.462745 8 C s
195 0.026272 8 C s
Vector 9 Occ=2.000000D+00 E=-1.009408D+01
MO Center= 1.0D+00, -1.0D+00, -8.5D-05, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.562986 11 C s 272 0.462912 11 C s
280 -0.033338 11 C s 276 0.025179 11 C s
Vector 10 Occ=2.000000D+00 E=-1.008947D+01
MO Center= -9.6D-01, -2.4D+00, 3.7D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
433 0.563008 17 C s 434 0.462903 17 C s
438 0.025118 17 C s
Vector 11 Occ=2.000000D+00 E=-1.008798D+01
MO Center= 1.1D+00, 3.7D+00, 1.3D-04, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.562670 4 C s 83 0.462920 4 C s
Vector 12 Occ=2.000000D+00 E=-1.007557D+01
MO Center= -3.2D-01, 3.8D+00, -4.9D-06, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.562356 3 C s 56 0.462606 3 C s
176 -0.029001 7 C s 257 0.026826 10 C s
Vector 13 Occ=2.000000D+00 E=-1.007536D+01
MO Center= -4.8D-01, 1.4D+00, -1.3D-04, r^2= 3.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.562527 7 C s 164 0.462596 7 C s
95 0.035401 4 C s 172 -0.033009 7 C s
168 0.026692 7 C s
Vector 14 Occ=2.000000D+00 E=-1.006839D+01
MO Center= 1.7D+00, 2.5D+00, 5.9D-05, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.562782 5 C s 110 0.462936 5 C s
Vector 15 Occ=2.000000D+00 E=-1.006668D+01
MO Center= 1.9D+00, -2.1D+00, -1.5D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.563023 13 C s 326 0.462893 13 C s
286 -0.027926 11 C py
Vector 16 Occ=2.000000D+00 E=-1.005140D+01
MO Center= -4.1D-01, -1.1D+00, 1.2D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.562900 10 C s 245 0.462881 10 C s
253 -0.026911 10 C s 249 0.026493 10 C s
Vector 17 Occ=2.000000D+00 E=-1.003683D+01
MO Center= -1.1D-01, -3.5D+00, 3.1D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.562792 16 C s 407 0.462973 16 C s
176 0.028423 7 C s 257 -0.027311 10 C s
Vector 18 Occ=2.000000D+00 E=-1.001939D+01
MO Center= 1.3D+00, -3.4D+00, 7.3D-05, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
379 0.562792 15 C s 380 0.463041 15 C s
Vector 19 Occ=2.000000D+00 E=-9.862913D-01
MO Center= 1.4D+00, 2.5D-01, -1.8D-04, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 0.489543 12 O s 307 0.451902 12 O s
141 0.176140 6 C s 299 -0.172635 12 O s
276 0.137733 11 C s 298 -0.108001 12 O s
174 -0.106521 7 C py 311 0.100928 12 O s
147 0.096892 6 C py 255 0.093882 10 C py
Vector 20 Occ=2.000000D+00 E=-9.735827D-01
MO Center= -2.2D+00, 2.8D+00, -2.6D-04, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.502978 1 O s 10 0.419916 1 O s
2 -0.175530 1 O s 33 0.175796 2 C s
38 0.125647 2 C px 145 0.113424 6 C s
1 -0.109777 1 O s 173 -0.103067 7 C px
487 0.089901 19 H s 172 -0.074827 7 C s
Vector 21 Occ=2.000000D+00 E=-9.241137D-01
MO Center= -2.1D+00, -2.6D+00, 6.7D-04, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
465 0.496591 18 O s 469 0.418620 18 O s
461 -0.173403 18 O s 438 0.162850 17 C s
443 0.132373 17 C px 280 0.124320 11 C s
254 -0.119038 10 C px 460 -0.108463 18 O s
547 0.091125 25 H s 222 0.090402 9 O s
Vector 22 Occ=2.000000D+00 E=-8.976902D-01
MO Center= -2.1D+00, -3.3D-02, 1.1D-04, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.463703 9 O s 226 0.378163 9 O s
195 0.260066 8 C s 218 -0.162754 9 O s
465 -0.111058 18 O s 223 0.109222 9 O px
217 -0.101861 9 O s 191 -0.099692 8 C s
196 -0.093217 8 C px 469 -0.089185 18 O s
Vector 23 Occ=2.000000D+00 E=-8.191898D-01
MO Center= 2.7D+00, -2.0D+00, -2.8D-04, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 0.458013 14 O s 361 0.377221 14 O s
330 0.269697 13 C s 353 -0.161062 14 O s
326 -0.103571 13 C s 358 -0.101747 14 O px
352 -0.100838 14 O s 331 0.080772 13 C px
335 -0.080827 13 C px 253 0.073374 10 C s
Vector 24 Occ=2.000000D+00 E=-7.593273D-01
MO Center= 3.7D-01, 2.5D+00, -2.7D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.225961 4 C s 114 0.206371 5 C s
60 0.203423 3 C s 141 0.180011 6 C s
168 0.180104 7 C s 33 0.170838 2 C s
172 0.135406 7 C s 118 0.120679 5 C s
64 0.116373 3 C s 307 -0.103323 12 O s
Vector 25 Occ=2.000000D+00 E=-7.074507D-01
MO Center= 1.1D-01, -1.7D+00, 1.2D-04, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.257489 10 C s 438 0.192659 17 C s
276 0.191295 11 C s 411 0.187385 16 C s
280 0.143767 11 C s 253 0.142165 10 C s
384 0.141757 15 C s 357 -0.120555 14 O s
361 -0.115255 14 O s 465 -0.102640 18 O s
Vector 26 Occ=2.000000D+00 E=-6.692078D-01
MO Center= 1.0D-01, 1.9D+00, -1.6D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.294394 7 C s 87 -0.245967 4 C s
60 -0.155089 3 C s 172 0.155243 7 C s
95 -0.133643 4 C s 141 0.130541 6 C s
114 -0.123987 5 C s 164 -0.113222 7 C s
222 -0.104275 9 O s 91 -0.102335 4 C s
Vector 27 Occ=2.000000D+00 E=-6.548143D-01
MO Center= 4.2D-01, 1.3D+00, -1.6D-05, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.225063 3 C s 141 -0.222655 6 C s
114 -0.216544 5 C s 33 0.190543 2 C s
411 -0.143085 16 C s 145 -0.135035 6 C s
276 0.129409 11 C s 305 -0.121142 12 O py
118 -0.104581 5 C s 384 -0.103102 15 C s
Vector 28 Occ=2.000000D+00 E=-6.248235D-01
MO Center= 9.5D-02, -8.6D-01, 9.3D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 -0.232406 16 C s 249 0.227761 10 C s
384 -0.209260 15 C s 33 -0.157816 2 C s
415 -0.137678 16 C s 114 0.123940 5 C s
276 0.117421 11 C s 87 0.116077 4 C s
253 0.113828 10 C s 195 0.103693 8 C s
Vector 29 Occ=2.000000D+00 E=-5.817575D-01
MO Center= 3.7D-01, -6.2D-01, 6.2D-05, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
438 0.216866 17 C s 276 -0.196265 11 C s
60 0.152699 3 C s 330 -0.152447 13 C s
384 -0.141545 15 C s 357 0.139138 14 O s
361 0.133011 14 O s 249 0.125129 10 C s
305 0.122584 12 O py 172 -0.116348 7 C s
Vector 30 Occ=2.000000D+00 E=-5.438489D-01
MO Center= -2.5D-01, 9.8D-01, -6.6D-07, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.201188 2 C s 114 0.152476 5 C s
384 -0.150306 15 C s 195 -0.146138 8 C s
438 0.139243 17 C s 95 0.124181 4 C s
60 -0.111040 3 C s 118 0.110559 5 C s
170 0.107528 7 C py 87 -0.105398 4 C s
Vector 31 Occ=2.000000D+00 E=-5.349352D-01
MO Center= 3.3D-01, 2.2D-01, 5.4D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.183639 4 C s 411 0.178529 16 C s
141 -0.151361 6 C s 330 -0.136366 13 C s
60 -0.117442 3 C s 168 0.114410 7 C s
257 0.114186 10 C s 91 0.112224 4 C s
176 -0.111714 7 C s 68 0.099591 3 C s
Vector 32 Occ=2.000000D+00 E=-5.046003D-01
MO Center= -4.2D-01, 9.0D-01, -7.0D-05, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.147100 1 O px 173 -0.146500 7 C px
384 0.143969 15 C s 8 -0.125459 1 O py
195 0.122099 8 C s 69 -0.113843 3 C px
11 0.112284 1 O px 169 -0.110228 7 C px
33 0.109622 2 C s 68 -0.108963 3 C s
Vector 33 Occ=2.000000D+00 E=-4.743200D-01
MO Center= -1.2D-01, -3.2D-01, 1.9D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 0.156071 16 C s 114 0.150683 5 C s
438 -0.143999 17 C s 415 0.136246 16 C s
87 -0.132376 4 C s 330 -0.127169 13 C s
195 0.110510 8 C s 467 -0.109013 18 O py
338 -0.106568 13 C s 251 0.101299 10 C py
Vector 34 Occ=2.000000D+00 E=-4.558705D-01
MO Center= -3.4D-01, -7.6D-01, 1.7D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 0.200304 10 C px 384 -0.148664 15 C s
145 0.142760 6 C s 257 0.131738 10 C s
467 -0.131042 18 O py 250 0.127802 10 C px
415 0.128394 16 C s 176 -0.122194 7 C s
151 0.121429 6 C py 305 0.121845 12 O py
Vector 35 Occ=2.000000D+00 E=-4.345367D-01
MO Center= 1.6D-01, 2.2D-01, 1.9D-05, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.162086 8 C s 330 0.146384 13 C s
286 0.130972 11 C py 249 -0.129828 10 C s
176 -0.126511 7 C s 257 0.120018 10 C s
197 0.106230 8 C py 170 -0.101818 7 C py
222 -0.099319 9 O s 277 0.097686 11 C px
Vector 36 Occ=2.000000D+00 E=-4.095774D-01
MO Center= -8.4D-01, 1.1D+00, 2.4D-05, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.153847 4 C s 7 0.152283 1 O px
34 -0.151586 2 C px 141 0.151718 6 C s
169 0.123035 7 C px 11 0.108389 1 O px
69 -0.107500 3 C px 30 -0.105303 2 C px
3 0.103819 1 O px 303 -0.103805 12 O s
Vector 37 Occ=2.000000D+00 E=-3.988853D-01
MO Center= 4.3D-01, 2.1D+00, -3.4D-06, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.211644 4 C s 88 -0.173274 4 C px
61 0.139683 3 C px 10 0.130507 1 O s
143 0.129734 6 C py 84 -0.123598 4 C px
116 -0.124163 5 C py 149 -0.115570 6 C s
8 -0.107941 1 O py 43 -0.107742 2 C py
Vector 38 Occ=2.000000D+00 E=-3.790457D-01
MO Center= 1.5D-01, 1.0D+00, 3.5D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.149720 13 C s 62 -0.130478 3 C py
195 0.127301 8 C s 35 0.116312 2 C py
498 -0.110626 20 H s 115 -0.102956 5 C px
168 -0.099338 7 C s 89 -0.096747 4 C py
518 -0.095366 22 H s 7 0.093395 1 O px
Vector 39 Occ=2.000000D+00 E=-3.632495D-01
MO Center= -2.9D-01, 1.3D-01, 1.4D-04, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.151058 10 C px 466 0.135820 18 O px
277 -0.126381 11 C px 197 0.107850 8 C py
276 0.104055 11 C s 246 0.102930 10 C px
470 0.102616 18 O px 169 -0.100609 7 C px
95 0.099988 4 C s 439 -0.099841 17 C px
Vector 40 Occ=2.000000D+00 E=-3.579300D-01
MO Center= 1.8D-01, -1.1D+00, 1.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
413 0.153615 16 C py 538 -0.135347 24 H s
438 0.134200 17 C s 280 -0.127037 11 C s
332 -0.113102 13 C py 305 -0.111901 12 O py
409 0.108167 16 C py 278 0.105612 11 C py
439 0.104871 17 C px 467 -0.101111 18 O py
Vector 41 Occ=2.000000D+00 E=-3.486343D-01
MO Center= 5.5D-01, 8.0D-01, -1.5D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.247569 12 O pz 310 0.213652 12 O pz
302 0.168098 12 O pz 144 0.165012 6 C pz
179 -0.123979 7 C pz 171 0.111178 7 C pz
140 0.108143 6 C pz 279 0.106112 11 C pz
36 0.100197 2 C pz 9 0.093901 1 O pz
Vector 42 Occ=2.000000D+00 E=-3.375464D-01
MO Center= 7.4D-02, -1.3D+00, 1.4D-04, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 0.165410 15 C px 412 -0.152984 16 C px
469 -0.148032 18 O s 197 -0.125672 8 C py
95 -0.123337 4 C s 381 0.117623 15 C px
465 -0.114333 18 O s 467 -0.113521 18 O py
170 0.110188 7 C py 408 -0.109754 16 C px
Vector 43 Occ=2.000000D+00 E=-3.157528D-01
MO Center= -2.1D-01, 1.3D+00, -3.4D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.224595 4 C s 10 0.180538 1 O s
8 -0.161022 1 O py 115 0.134738 5 C px
43 -0.133964 2 C py 6 0.118961 1 O s
12 -0.116046 1 O py 4 -0.112953 1 O py
7 -0.111912 1 O px 143 -0.111765 6 C py
Vector 44 Occ=2.000000D+00 E=-3.122966D-01
MO Center= -9.7D-01, 2.0D+00, 2.7D-05, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.274913 1 O pz 13 0.237998 1 O pz
5 0.187567 1 O pz 36 0.187677 2 C pz
306 -0.175143 12 O pz 310 -0.151552 12 O pz
32 0.122508 2 C pz 302 -0.118682 12 O pz
40 0.106978 2 C pz 63 0.094248 3 C pz
Vector 45 Occ=2.000000D+00 E=-2.984235D-01
MO Center= 3.9D-01, -2.3D-01, 1.5D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
413 0.136257 16 C py 89 0.130357 4 C py
116 -0.125862 5 C py 538 -0.121470 24 H s
95 -0.116513 4 C s 385 -0.097433 15 C px
409 0.097716 16 C py 440 -0.094386 17 C py
498 -0.092303 20 H s 85 0.091341 4 C py
Vector 46 Occ=2.000000D+00 E=-2.933525D-01
MO Center= -1.4D+00, 6.8D-01, 3.0D-05, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -0.291391 9 O s 223 0.272594 9 O px
196 -0.199835 8 C px 219 0.194693 9 O px
222 -0.184427 9 O s 227 0.177054 9 O px
304 -0.149744 12 O px 200 -0.139929 8 C px
192 -0.137280 8 C px 308 -0.124481 12 O px
Vector 47 Occ=2.000000D+00 E=-2.859051D-01
MO Center= 2.9D-01, 3.2D-01, 3.0D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.131522 4 C s 115 -0.128697 5 C px
251 0.128453 10 C py 386 0.120713 15 C py
498 0.109849 20 H s 205 -0.103171 8 C py
528 -0.103342 23 H s 62 0.102381 3 C py
518 -0.102513 22 H s 88 0.101190 4 C px
Vector 48 Occ=2.000000D+00 E=-2.809992D-01
MO Center= -1.0D+00, -1.3D+00, 2.0D-04, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
468 0.209127 18 O pz 472 0.183589 18 O pz
441 0.168684 17 C pz 464 0.143159 18 O pz
198 0.139689 8 C pz 225 0.140139 9 O pz
252 0.123292 10 C pz 229 0.121109 9 O pz
306 -0.113175 12 O pz 437 0.109398 17 C pz
Vector 49 Occ=2.000000D+00 E=-2.717374D-01
MO Center= -8.0D-01, 1.3D+00, -4.0D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.183574 1 O py 10 -0.182211 1 O s
7 0.153426 1 O px 12 0.135586 1 O py
11 0.131029 1 O px 61 0.131620 3 C px
4 0.128374 1 O py 88 -0.124030 4 C px
176 0.116793 7 C s 35 -0.116083 2 C py
Vector 50 Occ=2.000000D+00 E=-2.581360D-01
MO Center= -3.8D-01, -6.3D-01, 1.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.171219 18 O px 469 -0.167620 18 O s
95 -0.153378 4 C s 467 -0.148265 18 O py
470 0.142725 18 O px 462 0.118560 18 O px
471 -0.108797 18 O py 361 0.106324 14 O s
465 -0.105573 18 O s 463 -0.103909 18 O py
Vector 51 Occ=2.000000D+00 E=-2.522424D-01
MO Center= -1.4D+00, -3.9D-01, 1.2D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 0.225575 9 O pz 198 0.197612 8 C pz
229 0.186721 9 O pz 468 -0.155863 18 O pz
221 0.153295 9 O pz 9 -0.141189 1 O pz
472 -0.133189 18 O pz 194 0.132164 8 C pz
202 0.123559 8 C pz 13 -0.121868 1 O pz
Vector 52 Occ=2.000000D+00 E=-2.415509D-01
MO Center= 1.4D+00, -9.9D-01, -6.1D-05, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 0.221373 12 O px 308 0.189013 12 O px
358 0.182199 14 O px 307 0.160219 12 O s
300 0.153689 12 O px 361 0.146812 14 O s
362 0.134909 14 O px 281 -0.127791 11 C px
354 0.127847 14 O px 142 -0.119410 6 C px
Vector 53 Occ=2.000000D+00 E=-2.389936D-01
MO Center= -3.4D-02, 1.3D+00, 3.3D-05, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 -0.174036 4 C pz 9 0.172759 1 O pz
468 -0.160541 18 O pz 13 0.156448 1 O pz
117 -0.153792 5 C pz 472 -0.141662 18 O pz
94 -0.129973 4 C pz 5 0.118268 1 O pz
63 -0.116898 3 C pz 86 -0.113495 4 C pz
Vector 54 Occ=2.000000D+00 E=-2.278795D-01
MO Center= -1.5D-02, -2.4D+00, 2.2D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 -0.159845 17 C py 95 0.147206 4 C s
469 0.140348 18 O s 386 -0.138369 15 C py
467 0.130415 18 O py 528 0.128362 23 H s
413 0.126619 16 C py 444 -0.121242 17 C py
205 -0.116961 8 C py 176 0.114302 7 C s
Vector 55 Occ=2.000000D+00 E=-2.158660D-01
MO Center= 1.7D+00, -1.6D+00, -1.4D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 0.227329 14 O px 361 0.215270 14 O s
331 -0.171604 13 C px 304 -0.167732 12 O px
354 0.161803 14 O px 362 0.154286 14 O px
308 -0.140597 12 O px 357 0.132144 14 O s
277 0.125379 11 C px 307 -0.120904 12 O s
Vector 56 Occ=2.000000D+00 E=-2.123152D-01
MO Center= 9.8D-01, -9.6D-01, 3.3D-05, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 0.193452 13 C pz 360 0.169011 14 O pz
468 -0.159007 18 O pz 364 0.145866 14 O pz
472 -0.143091 18 O pz 329 0.127527 13 C pz
306 -0.126412 12 O pz 387 0.124754 15 C pz
337 0.118171 13 C pz 356 0.115908 14 O pz
Vector 57 Occ=2.000000D+00 E=-1.497787D-01
MO Center= 6.1D-01, -4.8D-01, -9.4D-06, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.195554 14 O pz 364 0.172775 14 O pz
252 -0.158230 10 C pz 468 0.153503 18 O pz
171 0.146573 7 C pz 472 0.142739 18 O pz
356 0.134290 14 O pz 144 0.122555 6 C pz
256 -0.119788 10 C pz 175 0.116466 7 C pz
Vector 58 Occ=2.000000D+00 E=-1.478749D-01
MO Center= -3.0D-01, -1.4D-01, 6.1D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.187074 7 C pz 225 -0.164690 9 O pz
175 0.151430 7 C pz 229 -0.149532 9 O pz
468 -0.140169 18 O pz 414 0.138305 16 C pz
472 -0.132644 18 O pz 90 -0.121659 4 C pz
167 0.122237 7 C pz 221 -0.112969 9 O pz
Vector 59 Occ=2.000000D+00 E=-1.359708D-01
MO Center= -9.9D-02, 1.3D+00, -8.8D-06, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.187199 5 C pz 9 0.172772 1 O pz
121 0.169506 5 C pz 13 0.167672 1 O pz
63 -0.160159 3 C pz 36 -0.156535 2 C pz
67 -0.149221 3 C pz 40 -0.136613 2 C pz
113 0.123957 5 C pz 414 0.124185 16 C pz
Vector 60 Occ=2.000000D+00 E=-1.166844D-01
MO Center= -1.8D+00, -6.5D-03, 7.8D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.383886 9 O py 228 0.369409 9 O py
220 0.268298 9 O py 201 -0.208776 8 C py
257 0.202373 10 C s 205 0.187379 8 C py
176 -0.185709 7 C s 446 0.176761 17 C s
151 0.161888 6 C py 286 0.131048 11 C py
Vector 61 Occ=2.000000D+00 E=-1.083306D-01
MO Center= 1.2D-01, -6.8D-01, 5.7D-05, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 0.189273 10 C pz 306 -0.161503 12 O pz
414 -0.159499 16 C pz 256 0.158113 10 C pz
310 -0.156682 12 O pz 225 -0.146213 9 O pz
418 -0.144388 16 C pz 387 -0.142349 15 C pz
229 -0.136443 9 O pz 260 0.132110 10 C pz
Vector 62 Occ=2.000000D+00 E=-7.029024D-02
MO Center= 2.7D+00, -2.0D+00, -2.9D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.388513 14 O py 363 0.375878 14 O py
392 0.277210 15 C s 355 0.271719 14 O py
284 -0.251304 11 C s 340 0.234909 13 C py
95 0.198680 4 C s 336 -0.191431 13 C py
124 -0.167577 5 C py 149 -0.156250 6 C s
Vector 63 Occ=2.000000D+00 E=-2.680783D-02
MO Center= 1.1D+00, -2.1D+00, -8.0D-08, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.268306 11 C pz 360 -0.245938 14 O pz
364 -0.237667 14 O pz 445 -0.210197 17 C pz
395 0.201792 15 C pz 441 -0.194364 17 C pz
283 0.184214 11 C pz 341 -0.184774 13 C pz
260 -0.182747 10 C pz 391 0.177080 15 C pz
Vector 64 Occ=0.000000D+00 E= 5.992313D-02
MO Center= -1.7D-01, 1.3D+00, 3.5D-05, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.372474 4 C pz 125 -0.269726 5 C pz
94 0.251907 4 C pz 202 0.235301 8 C pz
40 -0.229038 2 C pz 44 -0.217093 2 C pz
206 0.205803 8 C pz 121 -0.190351 5 C pz
90 0.183524 4 C pz 229 -0.184008 9 O pz
Vector 65 Occ=0.000000D+00 E= 6.180287D-02
MO Center= -1.4D+00, 5.5D+00, 2.8D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
500 3.520494 20 H s 95 -2.648654 4 C s
70 -2.093001 3 C py 68 -1.757364 3 C s
392 -1.715025 15 C s 178 -1.663909 7 C py
510 1.649456 21 H s 69 1.558332 3 C px
151 -1.408395 6 C py 286 -1.179691 11 C py
Vector 66 Occ=0.000000D+00 E= 8.031624D-02
MO Center= 7.3D-01, 5.2D+00, 5.5D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 5.389493 21 H s 97 -3.968734 4 C py
257 -3.101165 10 C s 151 -2.626112 6 C py
205 -2.549663 8 C py 96 -2.494124 4 C px
176 2.452787 7 C s 446 -2.018709 17 C s
68 -1.772522 3 C s 70 1.612915 3 C py
Vector 67 Occ=0.000000D+00 E= 8.569849D-02
MO Center= -2.0D+00, -5.3D+00, 1.5D-03, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
540 4.001999 24 H s 421 3.165339 16 C py
419 -1.817962 16 C s 286 1.753745 11 C py
259 1.708183 10 C py 68 -1.559698 3 C s
446 -1.375362 17 C s 393 -1.358605 15 C px
550 1.254760 25 H s 122 1.161454 5 C s
Vector 68 Occ=0.000000D+00 E= 8.784949D-02
MO Center= 1.7D-01, 1.5D+00, -3.7D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.775013 3 C pz 152 0.494298 6 C pz
179 -0.462461 7 C pz 98 -0.453788 4 C pz
148 0.309810 6 C pz 67 0.274958 3 C pz
395 0.250211 15 C pz 44 -0.235250 2 C pz
40 -0.230957 2 C pz 144 0.224325 6 C pz
Vector 69 Occ=0.000000D+00 E= 1.051435D-01
MO Center= 9.3D-01, 4.3D+00, 3.3D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
500 6.403014 20 H s 520 -4.913834 22 H s
123 4.791003 5 C px 70 -4.558783 3 C py
177 3.204668 7 C px 69 2.793806 3 C px
151 2.571741 6 C py 42 -2.488216 2 C px
490 -2.320350 19 H s 393 2.293678 15 C px
Vector 70 Occ=0.000000D+00 E= 1.116582D-01
MO Center= 2.8D-01, -5.3D+00, 7.0D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
530 5.323944 23 H s 176 -4.366249 7 C s
394 3.385102 15 C py 419 -3.353411 16 C s
393 -3.151036 15 C px 257 3.101562 10 C s
259 2.836502 10 C py 286 2.773908 11 C py
540 2.404392 24 H s 447 -2.354658 17 C px
Vector 71 Occ=0.000000D+00 E= 1.142382D-01
MO Center= 3.3D-01, 6.7D-01, -9.2D-05, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.767063 5 C pz 152 -0.489049 6 C pz
98 -0.473979 4 C pz 260 0.476129 10 C pz
287 -0.295891 11 C pz 40 0.293842 2 C pz
395 0.264571 15 C pz 121 0.232971 5 C pz
148 -0.218036 6 C pz 283 -0.218275 11 C pz
Vector 72 Occ=0.000000D+00 E= 1.277372D-01
MO Center= 1.0D+00, 3.4D+00, -3.3D-04, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 10.604492 4 C s 149 -7.248389 6 C s
510 7.091105 21 H s 500 -6.603174 20 H s
392 6.473239 15 C s 520 -5.807519 22 H s
97 -5.745866 4 C py 123 4.971039 5 C px
43 -4.561713 2 C py 69 -3.736726 3 C px
Vector 73 Occ=0.000000D+00 E= 1.352864D-01
MO Center= 4.6D-01, 9.4D-01, 8.4D-04, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 4.218665 4 C s 97 -3.954152 4 C py
510 3.965840 21 H s 520 -3.705877 22 H s
530 3.458371 23 H s 151 -3.413816 6 C py
540 -3.327067 24 H s 42 -2.842607 2 C px
394 2.711336 15 C py 123 2.610474 5 C px
Vector 74 Occ=0.000000D+00 E= 1.394744D-01
MO Center= 8.0D-02, 2.4D+00, -4.6D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.993549 8 C pz 260 -1.660530 10 C pz
179 -1.594779 7 C pz 287 1.218031 11 C pz
71 0.902006 3 C pz 125 0.567662 5 C pz
422 0.448573 16 C pz 341 -0.421419 13 C pz
233 -0.369845 9 O pz 44 0.363046 2 C pz
Vector 75 Occ=0.000000D+00 E= 1.406470D-01
MO Center= 1.4D-01, -3.3D+00, 5.1D-03, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
540 7.840384 24 H s 530 -7.084358 23 H s
394 -6.376702 15 C py 421 6.071177 16 C py
95 -5.963462 4 C s 149 5.973280 6 C s
176 5.993186 7 C s 257 -5.983805 10 C s
286 -5.846253 11 C py 41 5.311684 2 C s
Vector 76 Occ=0.000000D+00 E= 1.503112D-01
MO Center= 2.6D-01, -8.3D-01, -3.8D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 1.371782 16 C pz 98 -0.935913 4 C pz
395 -0.724218 15 C pz 449 -0.613146 17 C pz
287 -0.408341 11 C pz 152 0.387799 6 C pz
44 -0.380467 2 C pz 341 0.375469 13 C pz
71 0.361740 3 C pz 445 -0.333754 17 C pz
Vector 77 Occ=0.000000D+00 E= 1.640858D-01
MO Center= -8.8D-01, 1.8D-01, -1.3D-03, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 10.866037 4 C s 151 -8.301288 6 C py
257 -8.091770 10 C s 176 7.911246 7 C s
286 -7.441412 11 C py 284 -6.299350 11 C s
420 -6.262670 16 C px 446 -6.208912 17 C s
448 6.158000 17 C py 540 -4.624366 24 H s
Vector 78 Occ=0.000000D+00 E= 1.677768D-01
MO Center= -1.6D+00, 4.0D+00, -1.7D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 17.585077 4 C s 69 -12.756060 3 C px
286 8.959698 11 C py 149 -8.768849 6 C s
151 7.904965 6 C py 500 -7.742004 20 H s
392 7.164744 15 C s 41 -6.450864 2 C s
43 -6.392061 2 C py 203 -4.162003 8 C s
Vector 79 Occ=0.000000D+00 E= 1.696578D-01
MO Center= -4.7D-01, -9.5D-01, 4.0D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.634475 7 C pz 152 -2.292307 6 C pz
206 -2.194665 8 C pz 260 2.171809 10 C pz
44 -1.828053 2 C pz 71 1.729808 3 C pz
125 1.481306 5 C pz 449 -1.485489 17 C pz
98 -1.154072 4 C pz 395 -0.700319 15 C pz
Vector 80 Occ=0.000000D+00 E= 1.753399D-01
MO Center= 6.7D-02, 1.3D+00, 1.7D-03, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.413817 3 C s 95 -8.035485 4 C s
257 7.500015 10 C s 96 6.655236 4 C px
122 -6.389914 5 C s 446 6.389957 17 C s
420 6.295092 16 C px 510 -6.294187 21 H s
205 6.103410 8 C py 151 6.024912 6 C py
Vector 81 Occ=0.000000D+00 E= 1.771784D-01
MO Center= -6.2D-02, 2.4D+00, -1.7D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.794581 7 C pz 44 -2.457931 2 C pz
152 -1.602345 6 C pz 206 -1.100337 8 C pz
98 1.030661 4 C pz 125 0.705676 5 C pz
422 0.464092 16 C pz 17 0.238918 1 O pz
287 0.233736 11 C pz 94 -0.226800 4 C pz
Vector 82 Occ=0.000000D+00 E= 1.824536D-01
MO Center= 5.5D-01, 1.1D+00, 1.0D-04, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 5.786529 8 C py 500 4.466969 20 H s
176 -4.365421 7 C s 70 -4.171968 3 C py
446 4.070140 17 C s 257 3.602009 10 C s
258 -3.590599 10 C px 421 -3.476448 16 C py
339 -3.450398 13 C px 41 -3.051666 2 C s
Vector 83 Occ=0.000000D+00 E= 1.855322D-01
MO Center= 1.1D+00, 8.5D-01, -2.6D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.868853 5 C pz 98 -1.076420 4 C pz
179 0.997259 7 C pz 152 -0.879285 6 C pz
395 -0.734525 15 C pz 449 0.723688 17 C pz
287 0.650283 11 C pz 341 0.648882 13 C pz
260 -0.532123 10 C pz 422 -0.470291 16 C pz
Vector 84 Occ=0.000000D+00 E= 1.873790D-01
MO Center= 2.0D-01, 2.9D+00, 6.2D-04, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 7.775640 13 C s 419 -7.797908 16 C s
97 6.862676 4 C py 510 -6.868519 21 H s
257 6.573137 10 C s 176 -5.803984 7 C s
205 5.696577 8 C py 150 5.289329 6 C px
42 5.190767 2 C px 68 4.981176 3 C s
Vector 85 Occ=0.000000D+00 E= 1.938745D-01
MO Center= -1.4D+00, -2.9D+00, 1.2D-03, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 7.353175 11 C py 68 -5.950223 3 C s
122 5.060023 5 C s 540 4.972690 24 H s
392 -4.574831 15 C s 421 4.542347 16 C py
151 4.392743 6 C py 69 -4.139459 3 C px
285 4.017751 11 C px 41 -3.831601 2 C s
Vector 86 Occ=0.000000D+00 E= 1.967251D-01
MO Center= -2.9D-01, -9.6D-01, -3.8D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.320652 2 C pz 179 -2.654411 7 C pz
71 -2.502057 3 C pz 260 2.487624 10 C pz
152 1.998906 6 C pz 449 -1.963919 17 C pz
98 1.164061 4 C pz 287 -1.103544 11 C pz
125 -0.953237 5 C pz 17 -0.319651 1 O pz
Vector 87 Occ=0.000000D+00 E= 2.041177D-01
MO Center= 5.2D-01, -1.5D+00, 6.1D-04, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 3.961354 10 C pz 449 -3.193360 17 C pz
287 -2.956477 11 C pz 341 2.365417 13 C pz
98 -1.717810 4 C pz 206 -1.617657 8 C pz
71 1.589425 3 C pz 422 1.517167 16 C pz
44 -0.766670 2 C pz 125 0.662715 5 C pz
Vector 88 Occ=0.000000D+00 E= 2.050236D-01
MO Center= 1.1D+00, 7.3D-01, -7.0D-04, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 14.560191 4 C s 69 -9.188007 3 C px
420 -9.034987 16 C px 500 -8.250097 20 H s
43 -8.013358 2 C py 448 7.752087 17 C py
70 7.581137 3 C py 257 -7.306068 10 C s
205 -7.189493 8 C py 68 -7.059214 3 C s
Vector 89 Occ=0.000000D+00 E= 2.092069D-01
MO Center= 1.0D+00, 3.9D-01, 6.5D-04, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 9.570487 4 C s 123 7.887111 5 C px
177 7.879870 7 C px 520 -7.174225 22 H s
70 -6.879626 3 C py 500 6.057932 20 H s
421 -5.591352 16 C py 124 -5.261801 5 C py
540 -4.926400 24 H s 205 4.793564 8 C py
Vector 90 Occ=0.000000D+00 E= 2.150689D-01
MO Center= 1.2D+00, 8.2D-01, -1.0D-04, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 11.287156 6 C py 123 6.603220 5 C px
446 6.614839 17 C s 95 -5.997910 4 C s
42 -5.591301 2 C px 70 -5.535799 3 C py
420 5.433439 16 C px 257 5.102159 10 C s
286 5.034650 11 C py 393 5.052493 15 C px
Vector 91 Occ=0.000000D+00 E= 2.177397D-01
MO Center= -8.4D-02, -9.7D-01, 4.3D-04, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 18.230109 4 C s 419 10.231314 16 C s
176 10.100094 7 C s 258 9.605382 10 C px
178 -8.332337 7 C py 257 -7.953453 10 C s
338 -7.848214 13 C s 259 -6.920758 10 C py
149 -6.663400 6 C s 124 -6.391085 5 C py
Vector 92 Occ=0.000000D+00 E= 2.217136D-01
MO Center= 4.2D-01, -1.9D+00, -1.6D-04, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 26.271694 4 C s 149 -14.920280 6 C s
392 12.110329 15 C s 124 -8.664028 5 C py
284 -8.658938 11 C s 43 -7.869130 2 C py
203 -7.511544 8 C s 41 -6.368272 2 C s
69 -5.855765 3 C px 97 -5.640415 4 C py
Vector 93 Occ=0.000000D+00 E= 2.232833D-01
MO Center= -2.3D-02, 4.4D-02, 3.0D-04, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.498852 2 C pz 71 -3.417580 3 C pz
179 -3.403730 7 C pz 449 -3.119639 17 C pz
422 2.309326 16 C pz 260 2.107810 10 C pz
98 1.325275 4 C pz 341 -0.949914 13 C pz
287 -0.537328 11 C pz 125 0.346756 5 C pz
Vector 94 Occ=0.000000D+00 E= 2.290813D-01
MO Center= 6.7D-01, 1.5D+00, -8.9D-05, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 24.982366 4 C s 392 17.122666 15 C s
149 -14.097089 6 C s 97 -12.908257 4 C py
43 -12.636345 2 C py 123 10.379943 5 C px
177 10.053778 7 C px 203 -9.079972 8 C s
68 8.198534 3 C s 510 8.168507 21 H s
Vector 95 Occ=0.000000D+00 E= 2.362606D-01
MO Center= 9.0D-01, 1.4D+00, 4.2D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -4.867746 5 C pz 98 4.647153 4 C pz
152 3.982199 6 C pz 260 3.954852 10 C pz
71 -3.821560 3 C pz 287 -3.109448 11 C pz
44 2.935379 2 C pz 449 -2.345158 17 C pz
179 -2.043506 7 C pz 341 1.793644 13 C pz
Vector 96 Occ=0.000000D+00 E= 2.414670D-01
MO Center= 1.4D-01, -9.6D-01, -3.2D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 3.719359 16 C pz 260 3.617745 10 C pz
395 -3.232527 15 C pz 449 -3.088660 17 C pz
206 -2.695503 8 C pz 287 -1.750039 11 C pz
341 1.508584 13 C pz 179 1.398398 7 C pz
98 -0.910662 4 C pz 152 0.867415 6 C pz
Vector 97 Occ=0.000000D+00 E= 2.446668D-01
MO Center= 5.5D-01, 1.4D+00, 2.1D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.619532 3 C s 122 -15.350001 5 C s
95 -15.082586 4 C s 257 13.397061 10 C s
96 12.385607 4 C px 176 -10.787884 7 C s
205 10.567908 8 C py 178 8.942078 7 C py
69 8.370720 3 C px 177 8.355606 7 C px
Vector 98 Occ=0.000000D+00 E= 2.465987D-01
MO Center= 2.6D-01, 1.6D+00, 4.8D-04, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 22.325454 3 C s 122 -18.384020 5 C s
205 12.499416 8 C py 257 11.520853 10 C s
340 9.980130 13 C py 392 9.940608 15 C s
97 -9.344176 4 C py 149 -9.071920 6 C s
176 -9.097961 7 C s 177 8.355297 7 C px
Vector 99 Occ=0.000000D+00 E= 2.536309D-01
MO Center= 1.2D+00, -8.0D-01, -1.0D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 5.968046 7 C pz 341 -5.903655 13 C pz
395 4.729521 15 C pz 287 4.383245 11 C pz
44 -4.066990 2 C pz 152 -3.759823 6 C pz
422 -3.216768 16 C pz 71 2.793084 3 C pz
98 -2.431566 4 C pz 449 2.377562 17 C pz
Vector 100 Occ=0.000000D+00 E= 2.577388D-01
MO Center= 1.3D+00, -4.4D+00, 2.6D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 16.070527 15 C py 421 -14.568529 16 C py
286 13.656687 11 C py 530 12.029614 23 H s
540 -10.759810 24 H s 41 -8.211093 2 C s
446 7.892488 17 C s 151 7.745100 6 C py
176 -7.415351 7 C s 392 -7.346913 15 C s
Vector 101 Occ=0.000000D+00 E= 2.612420D-01
MO Center= 6.5D-01, 5.0D-01, -2.2D-04, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 40.555398 4 C s 149 -21.545983 6 C s
41 -20.638004 2 C s 392 19.541535 15 C s
69 -16.911165 3 C px 176 -16.350668 7 C s
338 15.864173 13 C s 419 -15.157491 16 C s
43 -14.231852 2 C py 420 -11.298187 16 C px
Vector 102 Occ=0.000000D+00 E= 2.665265D-01
MO Center= 2.7D-01, 3.9D-01, -5.3D-04, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 18.378293 4 C s 448 9.273781 17 C py
178 -8.871205 7 C py 68 -8.204480 3 C s
69 -7.769014 3 C px 259 -7.442862 10 C py
122 7.218391 5 C s 96 -6.828602 4 C px
285 6.785251 11 C px 257 -6.243947 10 C s
Vector 103 Occ=0.000000D+00 E= 2.741214D-01
MO Center= 4.9D-01, -4.0D-01, -2.2D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -14.988988 16 C s 286 -14.603473 11 C py
149 14.349728 6 C s 151 -12.423621 6 C py
338 11.288473 13 C s 95 -11.185399 4 C s
393 -9.835101 15 C px 394 -9.106870 15 C py
124 7.663562 5 C py 446 -7.195981 17 C s
Vector 104 Occ=0.000000D+00 E= 2.807880D-01
MO Center= 4.2D-01, -1.0D+00, -1.1D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 22.753693 3 C s 122 -19.392522 5 C s
284 -17.244488 11 C s 392 16.113155 15 C s
340 15.751788 13 C py 96 13.424229 4 C px
97 -11.679777 4 C py 124 -11.410422 5 C py
149 -11.056175 6 C s 95 10.482456 4 C s
Vector 105 Occ=0.000000D+00 E= 2.821834D-01
MO Center= -6.1D-02, 2.8D-02, -2.5D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 39.360548 4 C s 338 28.219031 13 C s
419 -25.914827 16 C s 69 -22.964232 3 C px
43 -22.474062 2 C py 393 -21.057231 15 C px
41 -20.447799 2 C s 420 -18.726933 16 C px
392 16.534363 15 C s 149 -14.012296 6 C s
Vector 106 Occ=0.000000D+00 E= 2.841447D-01
MO Center= -2.1D-01, -6.3D-01, 4.1D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 4.370908 17 C pz 179 3.371151 7 C pz
422 -2.895628 16 C pz 206 -2.615708 8 C pz
287 -2.043250 11 C pz 260 -1.794216 10 C pz
341 1.295984 13 C pz 395 0.997285 15 C pz
71 -0.721102 3 C pz 125 -0.680486 5 C pz
Vector 107 Occ=0.000000D+00 E= 2.878110D-01
MO Center= 2.6D-01, 2.0D-03, 5.3D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 3.556455 16 C pz 152 3.399831 6 C pz
395 -3.306197 15 C pz 341 3.139854 13 C pz
125 -2.889545 5 C pz 287 -2.845010 11 C pz
449 -2.537443 17 C pz 206 2.013870 8 C pz
98 1.856415 4 C pz 179 -1.433209 7 C pz
Vector 108 Occ=0.000000D+00 E= 2.902075D-01
MO Center= -2.4D-02, -3.7D-01, -3.4D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 6.696788 10 C pz 206 -5.578036 8 C pz
179 3.818373 7 C pz 152 -3.274587 6 C pz
287 -2.929023 11 C pz 341 1.986547 13 C pz
395 -1.875901 15 C pz 71 -1.602442 3 C pz
449 -1.217096 17 C pz 44 1.119356 2 C pz
Vector 109 Occ=0.000000D+00 E= 2.950722D-01
MO Center= -3.7D-01, 7.3D-01, 1.1D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 12.427915 4 C s 257 -11.994380 10 C s
68 -10.854984 3 C s 176 10.027712 7 C s
420 -9.195075 16 C px 178 -8.926181 7 C py
286 -8.949303 11 C py 122 8.842063 5 C s
151 -8.282478 6 C py 448 8.243934 17 C py
Vector 110 Occ=0.000000D+00 E= 3.016437D-01
MO Center= 5.2D-01, 3.4D-01, 1.4D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 7.691839 7 C pz 152 -6.859763 6 C pz
287 -5.577371 11 C pz 341 5.338289 13 C pz
260 5.184967 10 C pz 125 5.062360 5 C pz
44 -4.822026 2 C pz 98 -3.887122 4 C pz
449 -3.887226 17 C pz 71 3.707745 3 C pz
Vector 111 Occ=0.000000D+00 E= 3.090646D-01
MO Center= -1.2D-01, 1.3D+00, -2.9D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.730033 3 C s 122 -14.765789 5 C s
69 13.836519 3 C px 95 -11.470440 4 C s
177 10.274484 7 C px 285 -9.855928 11 C px
151 -9.442069 6 C py 340 9.110316 13 C py
96 8.365545 4 C px 286 -8.384831 11 C py
Vector 112 Occ=0.000000D+00 E= 3.171908D-01
MO Center= 1.1D-01, 5.3D-01, -1.3D-04, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 21.545003 13 C s 122 20.730755 5 C s
340 -19.639585 13 C py 419 -19.303409 16 C s
393 -17.681411 15 C px 68 -16.473785 3 C s
69 -15.699697 3 C px 284 15.754873 11 C s
149 14.817113 6 C s 420 -14.245432 16 C px
Vector 113 Occ=0.000000D+00 E= 3.220648D-01
MO Center= 3.9D-01, -4.9D-01, 7.1D-05, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 33.870640 13 C s 419 -31.558924 16 C s
393 -22.947129 15 C px 284 21.582692 11 C s
122 20.749515 5 C s 96 -19.563324 4 C px
340 -18.653775 13 C py 394 -18.291911 15 C py
68 -17.114890 3 C s 97 16.631534 4 C py
Vector 114 Occ=0.000000D+00 E= 3.284845D-01
MO Center= -6.0D-01, 3.3D-01, 7.1D-06, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -30.033795 4 C s 41 28.097204 2 C s
176 27.773052 7 C s 205 -25.610114 8 C py
257 -22.307347 10 C s 419 22.367880 16 C s
338 -21.255452 13 C s 149 17.456245 6 C s
69 17.310790 3 C px 286 -16.710801 11 C py
Vector 115 Occ=0.000000D+00 E= 3.326240D-01
MO Center= 6.2D-02, 4.9D-01, 2.7D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 38.355862 4 C s 419 29.922098 16 C s
338 -25.759672 13 C s 149 -22.529594 6 C s
176 18.070380 7 C s 124 -16.763601 5 C py
205 -16.842387 8 C py 258 16.445009 10 C px
150 -15.910437 6 C px 284 -15.599876 11 C s
Vector 116 Occ=0.000000D+00 E= 3.403315D-01
MO Center= 2.7D-01, -1.3D+00, -3.9D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.484780 7 C pz 206 -1.337052 8 C pz
422 -1.160490 16 C pz 395 1.015899 15 C pz
287 0.728882 11 C pz 256 0.636447 10 C pz
283 -0.586774 11 C pz 445 -0.546743 17 C pz
337 0.540244 13 C pz 449 0.533321 17 C pz
Vector 117 Occ=0.000000D+00 E= 3.440986D-01
MO Center= -5.0D-01, -3.6D-01, -1.2D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 59.206081 4 C s 420 -33.374164 16 C px
205 -33.121031 8 C py 68 -32.485011 3 C s
446 -31.440336 17 C s 257 -29.289820 10 C s
122 27.572822 5 C s 69 -25.450796 3 C px
43 -22.648603 2 C py 392 21.533559 15 C s
Vector 118 Occ=0.000000D+00 E= 3.489576D-01
MO Center= -3.9D-01, 3.5D-01, -2.1D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -34.670592 10 C s 176 34.283534 7 C s
205 -32.139300 8 C py 41 30.316153 2 C s
151 -27.184968 6 C py 286 -25.694410 11 C py
446 -23.600112 17 C s 95 -22.824001 4 C s
149 21.404486 6 C s 177 -17.755800 7 C px
Vector 119 Occ=0.000000D+00 E= 3.516698D-01
MO Center= 1.5D-02, -3.0D-01, 2.7D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 12.745509 10 C pz 287 -12.537829 11 C pz
152 11.217410 6 C pz 179 -11.002618 7 C pz
449 -5.988971 17 C pz 341 5.499455 13 C pz
44 5.240693 2 C pz 125 -4.802489 5 C pz
422 3.340421 16 C pz 395 -2.949909 15 C pz
Vector 120 Occ=0.000000D+00 E= 3.554145D-01
MO Center= -7.5D-01, 1.2D+00, 2.2D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -11.404925 16 C s 338 10.885515 13 C s
420 -9.453637 16 C px 69 -7.254686 3 C px
258 -6.963359 10 C px 151 -6.347348 6 C py
447 5.957030 17 C px 393 -5.644263 15 C px
95 5.519082 4 C s 394 -5.472037 15 C py
Vector 121 Occ=0.000000D+00 E= 3.603627D-01
MO Center= 5.2D-01, 4.8D-01, 1.4D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 13.780599 6 C py 257 13.738111 10 C s
176 -12.982768 7 C s 177 12.380771 7 C px
258 -10.831451 10 C px 205 10.434109 8 C py
41 -10.063631 2 C s 123 9.084952 5 C px
149 -7.999858 6 C s 68 7.593103 3 C s
Vector 122 Occ=0.000000D+00 E= 3.632321D-01
MO Center= 6.9D-02, 1.1D-01, -6.5D-04, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 27.488529 4 C s 151 -24.991524 6 C py
446 -24.317250 17 C s 286 -21.678397 11 C py
257 -20.952854 10 C s 205 -19.749830 8 C py
392 18.461602 15 C s 420 -17.463490 16 C px
176 16.015708 7 C s 393 -14.843384 15 C px
Vector 123 Occ=0.000000D+00 E= 3.744202D-01
MO Center= 3.5D-01, -1.9D-01, -8.7D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 17.315398 4 C s 178 -11.786864 7 C py
420 -10.198261 16 C px 286 -9.056777 11 C py
96 -8.889703 4 C px 151 -8.475161 6 C py
70 -8.241105 3 C py 448 8.077683 17 C py
259 -7.883076 10 C py 257 -7.751308 10 C s
Vector 124 Occ=0.000000D+00 E= 3.799639D-01
MO Center= -2.2D+00, 2.2D+00, -3.4D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 -8.120908 7 C pz 44 7.514157 2 C pz
206 3.277186 8 C pz 71 -3.136185 3 C pz
17 -2.747455 1 O pz 152 2.653136 6 C pz
287 2.222212 11 C pz 260 -1.781923 10 C pz
98 1.482095 4 C pz 125 -1.345319 5 C pz
Vector 125 Occ=0.000000D+00 E= 3.838153D-01
MO Center= 6.3D-01, 1.2D+00, -4.9D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 26.680716 4 C s 69 -24.234999 3 C px
68 -23.912152 3 C s 96 -20.640835 4 C px
286 20.285969 11 C py 122 19.815852 5 C s
41 -18.760140 2 C s 340 -18.240695 13 C py
393 -14.813912 15 C px 285 13.846299 11 C px
Vector 126 Occ=0.000000D+00 E= 3.871522D-01
MO Center= 6.4D-01, -1.1D+00, -4.0D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 12.141465 4 C s 338 11.232418 13 C s
177 10.545692 7 C px 419 -10.241415 16 C s
392 9.463781 15 C s 393 -8.569568 15 C px
259 7.836214 10 C py 258 -7.073304 10 C px
42 -7.009513 2 C px 420 -6.309214 16 C px
Vector 127 Occ=0.000000D+00 E= 3.907625D-01
MO Center= -1.1D+00, 1.6D+00, 8.8D-06, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 27.939888 4 C s 149 -23.449767 6 C s
392 17.826065 15 C s 68 15.275291 3 C s
97 -15.204538 4 C py 122 -13.889818 5 C s
41 -13.139609 2 C s 286 12.264679 11 C py
257 11.831684 10 C s 205 11.153749 8 C py
Vector 128 Occ=0.000000D+00 E= 3.957299D-01
MO Center= 1.0D-01, 1.1D+00, 1.4D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 21.035584 4 C s 393 -16.466584 15 C px
69 -14.811543 3 C px 338 14.701882 13 C s
420 -14.696559 16 C px 43 -14.005543 2 C py
96 -13.798804 4 C px 419 -12.580083 16 C s
122 11.508426 5 C s 446 -11.364088 17 C s
Vector 129 Occ=0.000000D+00 E= 3.988788D-01
MO Center= -1.8D+00, -2.0D+00, 1.6D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 7.722861 10 C pz 449 -7.232956 17 C pz
422 2.953337 16 C pz 476 2.652150 18 O pz
206 -2.566132 8 C pz 44 2.189750 2 C pz
287 -1.994708 11 C pz 152 -1.539545 6 C pz
71 -1.099623 3 C pz 395 -0.970363 15 C pz
Vector 130 Occ=0.000000D+00 E= 4.015796D-01
MO Center= 4.4D-02, -2.3D-01, -1.8D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 40.920759 16 C s 338 -31.976021 13 C s
151 22.809915 6 C py 286 19.749951 11 C py
68 -18.948347 3 C s 393 18.070946 15 C px
420 17.914810 16 C px 394 17.466595 15 C py
150 -17.106315 6 C px 178 -14.121036 7 C py
Vector 131 Occ=0.000000D+00 E= 4.072157D-01
MO Center= -5.0D-01, -2.7D-01, -5.4D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 21.954360 4 C s 149 -12.679755 6 C s
151 -10.499454 6 C py 258 10.013459 10 C px
392 9.029874 15 C s 285 -8.157091 11 C px
203 -7.522277 8 C s 284 -7.363307 11 C s
447 -6.840780 17 C px 124 -6.756454 5 C py
Vector 132 Occ=0.000000D+00 E= 4.115558D-01
MO Center= -5.9D-01, -1.5D-01, 8.0D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 14.608770 4 C s 151 -11.268544 6 C py
176 11.231575 7 C s 258 9.573033 10 C px
286 -8.804343 11 C py 259 -8.593146 10 C py
448 8.136302 17 C py 257 -7.416433 10 C s
124 -6.446435 5 C py 447 -5.978364 17 C px
Vector 133 Occ=0.000000D+00 E= 4.137788D-01
MO Center= -3.4D-01, 2.4D-01, -1.7D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 18.944677 11 C py 95 16.609052 4 C s
149 -15.132858 6 C s 43 -14.889717 2 C py
69 -13.177334 3 C px 178 11.986516 7 C py
151 11.163610 6 C py 205 -10.506441 8 C py
41 -8.633764 2 C s 258 8.485523 10 C px
Vector 134 Occ=0.000000D+00 E= 4.190989D-01
MO Center= 1.4D+00, -4.6D-01, -4.7D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 2.864807 6 C pz 449 -2.524651 17 C pz
314 -2.463815 12 O pz 179 -2.281443 7 C pz
341 2.032726 13 C pz 422 1.733197 16 C pz
395 -1.635308 15 C pz 368 -1.108308 14 O pz
260 0.932445 10 C pz 476 0.803901 18 O pz
Vector 135 Occ=0.000000D+00 E= 4.210481D-01
MO Center= 6.7D-01, 6.3D-01, -2.2D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 14.722571 11 C py 420 10.954111 16 C px
176 -10.604102 7 C s 257 10.504079 10 C s
149 -10.181421 6 C s 446 10.034338 17 C s
151 9.518498 6 C py 123 9.272764 5 C px
70 -7.179583 3 C py 205 7.205825 8 C py
Vector 136 Occ=0.000000D+00 E= 4.256631D-01
MO Center= 5.7D-01, -1.7D-01, 1.7D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 50.407243 4 C s 69 -23.966523 3 C px
68 -23.668041 3 C s 96 -22.414578 4 C px
43 -21.133922 2 C py 448 20.506817 17 C py
122 20.112888 5 C s 203 -18.028275 8 C s
420 -17.958974 16 C px 285 16.014996 11 C px
Vector 137 Occ=0.000000D+00 E= 4.325713D-01
MO Center= -1.8D+00, 3.4D-02, 2.2D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 5.545439 8 C pz 233 -2.828046 9 O pz
260 -2.819065 10 C pz 179 -2.516300 7 C pz
314 -1.226779 12 O pz 287 1.188561 11 C pz
449 -1.047252 17 C pz 44 -0.979994 2 C pz
152 0.967951 6 C pz 476 0.742037 18 O pz
Vector 138 Occ=0.000000D+00 E= 4.368375D-01
MO Center= 7.3D-01, -4.0D-01, -8.5D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.394054 3 C s 286 -10.378600 11 C py
151 -9.713452 6 C py 177 8.540827 7 C px
122 -8.063309 5 C s 258 -8.070258 10 C px
392 7.889087 15 C s 97 -7.832139 4 C py
69 7.158639 3 C px 284 -6.644845 11 C s
Vector 139 Occ=0.000000D+00 E= 4.398358D-01
MO Center= 3.1D-01, -1.1D+00, -3.5D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 45.344336 4 C s 419 -37.503851 16 C s
338 35.942542 13 C s 393 -27.154736 15 C px
420 -27.094730 16 C px 43 -24.921020 2 C py
392 24.980469 15 C s 177 24.003634 7 C px
151 -23.757563 6 C py 258 -19.259953 10 C px
Vector 140 Occ=0.000000D+00 E= 4.436087D-01
MO Center= 1.0D+00, -3.0D-01, 2.0D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 18.070746 6 C py 176 -17.621223 7 C s
286 17.690034 11 C py 284 15.793940 11 C s
257 14.535900 10 C s 338 12.003096 13 C s
178 9.360969 7 C py 259 8.896537 10 C py
41 -8.565525 2 C s 419 -8.349480 16 C s
Vector 141 Occ=0.000000D+00 E= 4.470269D-01
MO Center= 1.7D-01, -1.1D+00, -1.4D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 23.894801 7 C s 257 -23.161908 10 C s
151 -16.991185 6 C py 286 -17.001047 11 C py
338 -16.119651 13 C s 178 -14.496653 7 C py
419 12.672808 16 C s 259 -12.241893 10 C py
41 12.069165 2 C s 43 11.775005 2 C py
Vector 142 Occ=0.000000D+00 E= 4.542671D-01
MO Center= -7.3D-01, 3.2D-01, -3.4D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 26.890300 4 C s 338 22.988420 13 C s
419 -22.677059 16 C s 420 -22.208678 16 C px
393 -20.901021 15 C px 394 -16.193155 15 C py
69 -15.222920 3 C px 340 -15.166276 13 C py
43 -15.072781 2 C py 446 -15.113799 17 C s
Vector 143 Occ=0.000000D+00 E= 4.580368D-01
MO Center= 3.8D-01, -6.9D-01, -6.6D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 12.769784 8 C py 95 -8.634951 4 C s
177 8.401421 7 C px 446 8.362890 17 C s
14 8.141771 1 O s 257 8.051015 10 C s
151 7.789077 6 C py 176 -7.810995 7 C s
339 -6.726973 13 C px 43 6.463539 2 C py
Vector 144 Occ=0.000000D+00 E= 4.643382D-01
MO Center= -9.7D-01, -9.1D-01, 1.6D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 14.333332 7 C py 259 13.748385 10 C py
392 13.200669 15 C s 95 11.945468 4 C s
473 11.769501 18 O s 43 -9.887549 2 C py
149 -9.787955 6 C s 176 -8.903431 7 C s
286 8.777259 11 C py 177 8.724322 7 C px
Vector 145 Occ=0.000000D+00 E= 4.767368D-01
MO Center= 8.4D-01, -6.8D-01, -5.5D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.550637 3 C s 96 9.815558 4 C px
259 9.236242 10 C py 122 -9.172040 5 C s
392 7.604018 15 C s 286 -7.277631 11 C py
340 7.139533 13 C py 285 -6.556933 11 C px
284 -6.485810 11 C s 124 -6.268371 5 C py
Vector 146 Occ=0.000000D+00 E= 4.791123D-01
MO Center= 2.7D+00, -1.3D+00, 3.2D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 8.423163 11 C pz 341 -8.113139 13 C pz
260 -5.057824 10 C pz 395 3.762508 15 C pz
368 3.015869 14 O pz 449 3.024304 17 C pz
422 -2.433961 16 C pz 314 -2.259024 12 O pz
125 0.678854 5 C pz 152 -0.647172 6 C pz
Vector 147 Occ=0.000000D+00 E= 4.827923D-01
MO Center= 1.0D-01, -1.5D-02, -5.9D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 5.167786 17 C px 393 4.835256 15 C px
178 4.440403 7 C py 285 3.997477 11 C px
394 -3.873489 15 C py 530 -3.659043 23 H s
97 3.597598 4 C py 258 -3.393808 10 C px
96 3.357333 4 C px 205 -3.314971 8 C py
Vector 148 Occ=0.000000D+00 E= 4.965177D-01
MO Center= 8.0D-01, -1.2D-01, -7.1D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 -9.788546 10 C py 122 9.309692 5 C s
150 -8.163829 6 C px 178 -7.852502 7 C py
123 7.480096 5 C px 68 -6.941828 3 C s
394 -6.748452 15 C py 96 -6.534660 4 C px
530 -5.450518 23 H s 284 5.287992 11 C s
Vector 149 Occ=0.000000D+00 E= 5.009251D-01
MO Center= 1.9D-01, -8.8D-01, 1.6D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 12.719305 10 C px 421 11.184981 16 C py
285 -10.421938 11 C px 95 9.941850 4 C s
204 -9.468185 8 C px 177 9.376632 7 C px
392 8.130344 15 C s 340 7.984260 13 C py
311 -7.572271 12 O s 339 7.216163 13 C px
Vector 150 Occ=0.000000D+00 E= 5.066473D-01
MO Center= 1.8D-01, 1.2D+00, -1.5D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 -12.557730 8 C py 176 12.013509 7 C s
95 10.824503 4 C s 257 -10.635060 10 C s
258 10.079046 10 C px 177 -9.956738 7 C px
419 8.481624 16 C s 122 7.638175 5 C s
42 7.429517 2 C px 68 -7.240235 3 C s
Vector 151 Occ=0.000000D+00 E= 5.145205D-01
MO Center= -2.6D-01, -4.8D-01, -1.9D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 21.423261 4 C s 149 -21.477173 6 C s
68 16.466231 3 C s 122 -16.467565 5 C s
392 16.106227 15 C s 340 15.157314 13 C py
284 -13.673017 11 C s 97 -13.172528 4 C py
394 13.102886 15 C py 419 12.629297 16 C s
Vector 152 Occ=0.000000D+00 E= 5.254880D-01
MO Center= -2.2D-01, -2.4D-01, -1.4D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 29.333090 8 C py 257 23.437476 10 C s
176 -23.035528 7 C s 446 20.245441 17 C s
151 19.546460 6 C py 286 16.696367 11 C py
41 -15.949054 2 C s 68 14.218202 3 C s
258 -13.800663 10 C px 420 12.720896 16 C px
Vector 153 Occ=0.000000D+00 E= 5.351105D-01
MO Center= 1.5D-01, -4.1D-01, -1.4D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 31.728826 8 C py 176 -21.268665 7 C s
419 -21.141733 16 C s 257 20.644372 10 C s
68 17.519739 3 C s 338 16.509738 13 C s
446 15.696085 17 C s 177 14.017365 7 C px
41 -13.351041 2 C s 258 -12.993464 10 C px
Vector 154 Occ=0.000000D+00 E= 5.464729D-01
MO Center= -6.1D-01, 3.7D-01, -8.3D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 22.393780 8 C py 446 15.993774 17 C s
257 14.054308 10 C s 176 -12.189839 7 C s
41 -11.647312 2 C s 151 11.624392 6 C py
393 9.604218 15 C px 178 -8.704254 7 C py
259 -8.235431 10 C py 420 7.440490 16 C px
Vector 155 Occ=0.000000D+00 E= 5.521788D-01
MO Center= -4.8D-01, -7.4D-01, -5.1D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 14.288605 8 C py 95 -12.843189 4 C s
446 9.674580 17 C s 176 -9.570415 7 C s
284 9.435252 11 C s 392 -9.183802 15 C s
257 8.727223 10 C s 447 -7.531461 17 C px
419 -7.141355 16 C s 420 6.541817 16 C px
Vector 156 Occ=0.000000D+00 E= 5.645988D-01
MO Center= -5.0D-01, -3.2D-01, -7.2D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 13.226265 4 C s 177 11.123425 7 C px
205 10.882621 8 C py 68 9.624090 3 C s
258 -9.486296 10 C px 122 -8.022676 5 C s
41 -6.639052 2 C s 149 -6.624268 6 C s
392 6.377542 15 C s 284 -6.295938 11 C s
Vector 157 Occ=0.000000D+00 E= 5.760296D-01
MO Center= 1.6D-01, 1.0D-01, -2.3D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 -11.837743 15 C s 205 10.969938 8 C py
284 8.981888 11 C s 446 8.674756 17 C s
151 8.566456 6 C py 97 7.778514 4 C py
95 -7.698865 4 C s 70 -7.386698 3 C py
176 -7.377049 7 C s 41 -6.477873 2 C s
Vector 158 Occ=0.000000D+00 E= 5.844759D-01
MO Center= -4.3D-01, -8.5D-01, -4.5D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 18.423199 4 C s 43 -13.786913 2 C py
419 -12.232580 16 C s 338 11.996850 13 C s
393 -10.816268 15 C px 151 -10.576171 6 C py
420 -10.522589 16 C px 340 -10.435698 13 C py
69 -9.629063 3 C px 203 -9.277788 8 C s
Vector 159 Occ=0.000000D+00 E= 5.908298D-01
MO Center= 6.2D-01, 3.2D+00, -1.2D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 2.096632 6 C pz 44 1.789740 2 C pz
71 -1.327941 3 C pz 125 -1.257047 5 C pz
179 -1.219048 7 C pz 206 -0.771162 8 C pz
341 -0.772529 13 C pz 314 -0.619339 12 O pz
17 -0.434416 1 O pz 94 0.428891 4 C pz
Vector 160 Occ=0.000000D+00 E= 5.954915D-01
MO Center= 1.1D+00, 9.9D-02, 1.3D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 14.868818 11 C py 284 10.526938 11 C s
258 8.428861 10 C px 176 -8.176426 7 C s
340 -8.086614 13 C py 365 7.377558 14 O s
446 7.147468 17 C s 257 6.927701 10 C s
177 -6.557881 7 C px 69 -6.299713 3 C px
Vector 161 Occ=0.000000D+00 E= 6.137207D-01
MO Center= 3.9D-01, 2.6D+00, -6.2D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 8.416063 11 C py 258 8.218851 10 C px
178 7.965957 7 C py 284 6.416998 11 C s
177 -6.218746 7 C px 257 6.143005 10 C s
176 -5.628863 7 C s 313 5.610030 12 O py
42 5.544092 2 C px 285 -5.220366 11 C px
Vector 162 Occ=0.000000D+00 E= 6.164619D-01
MO Center= -1.2D-01, -8.7D-01, -9.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 16.542128 4 C s 205 -15.590648 8 C py
257 -14.161086 10 C s 151 -13.670811 6 C py
446 -12.812680 17 C s 68 -11.187784 3 C s
176 10.727163 7 C s 420 -10.068250 16 C px
230 8.979510 9 O s 448 8.877120 17 C py
Vector 163 Occ=0.000000D+00 E= 6.237769D-01
MO Center= 3.6D-02, 2.7D+00, 8.1D-04, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.029815 8 C pz 152 -0.882543 6 C pz
67 0.874874 3 C pz 287 0.833498 11 C pz
260 -0.741856 10 C pz 94 0.639721 4 C pz
125 0.635457 5 C pz 63 -0.571553 3 C pz
40 0.483518 2 C pz 98 -0.443370 4 C pz
Vector 164 Occ=0.000000D+00 E= 6.350621D-01
MO Center= 7.1D-02, 2.1D-01, -1.4D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.901882 10 C pz 449 -1.823221 17 C pz
287 -1.408313 11 C pz 44 -0.974812 2 C pz
422 0.834455 16 C pz 148 -0.791143 6 C pz
314 0.612886 12 O pz 283 -0.591719 11 C pz
179 0.578324 7 C pz 341 0.559014 13 C pz
Vector 165 Occ=0.000000D+00 E= 6.383779D-01
MO Center= 5.3D-01, 1.2D+00, 1.4D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 9.387761 6 C py 340 8.542004 13 C py
69 6.884657 3 C px 393 6.643231 15 C px
43 5.862946 2 C py 448 -5.636691 17 C py
42 -5.423404 2 C px 95 -4.958581 4 C s
420 4.956574 16 C px 96 4.577466 4 C px
Vector 166 Occ=0.000000D+00 E= 6.417807D-01
MO Center= 3.9D-01, -1.4D+00, 3.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.233952 8 C pz 422 1.130091 16 C pz
449 -1.127542 17 C pz 71 0.702327 3 C pz
68 -0.621996 3 C s 98 -0.560072 4 C pz
341 -0.506690 13 C pz 418 -0.502180 16 C pz
121 0.490288 5 C pz 44 -0.486861 2 C pz
Vector 167 Occ=0.000000D+00 E= 6.420030D-01
MO Center= 3.2D-01, 1.3D+00, -1.2D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.621483 3 C s 419 -13.987323 16 C s
122 -12.785639 5 C s 177 12.463638 7 C px
257 11.296413 10 C s 338 10.935323 13 C s
258 -10.095947 10 C px 176 -10.042344 7 C s
205 8.570564 8 C py 178 7.962740 7 C py
Vector 168 Occ=0.000000D+00 E= 6.485789D-01
MO Center= 8.1D-01, -1.9D+00, -2.0D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 9.031037 10 C px 177 -8.172279 7 C px
393 -8.174095 15 C px 68 -7.835311 3 C s
340 -7.736207 13 C py 205 -7.548320 8 C py
122 6.844543 5 C s 151 -6.521616 6 C py
446 -6.245079 17 C s 257 -5.750621 10 C s
Vector 169 Occ=0.000000D+00 E= 6.508614D-01
MO Center= 5.4D-01, 1.1D+00, 3.9D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.660150 3 C pz 179 1.612963 7 C pz
287 1.596188 11 C pz 44 -1.410897 2 C pz
98 -1.229058 4 C pz 260 -1.199600 10 C pz
152 -1.173859 6 C pz 422 -0.865500 16 C pz
449 0.863073 17 C pz 67 -0.812509 3 C pz
Vector 170 Occ=0.000000D+00 E= 6.519142D-01
MO Center= -1.1D+00, 2.8D+00, -2.4D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 30.750170 4 C s 69 -19.702901 3 C px
68 -16.698849 3 C s 122 14.604792 5 C s
149 -13.488592 6 C s 96 -12.786895 4 C px
258 11.914231 10 C px 43 -11.245572 2 C py
41 -10.867818 2 C s 489 -9.376892 19 H s
Vector 171 Occ=0.000000D+00 E= 6.701851D-01
MO Center= 1.5D-01, -1.7D+00, 1.1D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.905607 7 C pz 206 -1.705417 8 C pz
152 -1.221651 6 C pz 287 1.030872 11 C pz
418 -0.894798 16 C pz 341 -0.820350 13 C pz
71 0.764860 3 C pz 98 -0.713322 4 C pz
67 -0.683519 3 C pz 44 -0.625416 2 C pz
Vector 172 Occ=0.000000D+00 E= 6.768295D-01
MO Center= -1.1D+00, -8.4D-01, -5.9D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -25.121661 16 C s 338 23.437825 13 C s
95 18.192935 4 C s 420 -15.482069 16 C px
176 -15.379526 7 C s 43 -13.747712 2 C py
392 13.592982 15 C s 393 -12.512577 15 C px
258 -12.444310 10 C px 68 11.322519 3 C s
Vector 173 Occ=0.000000D+00 E= 6.837736D-01
MO Center= 6.2D-01, 1.3D+00, 1.7D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 10.885980 11 C s 338 10.565915 13 C s
122 9.288899 5 C s 96 -9.069712 4 C px
419 -8.759436 16 C s 68 -8.342874 3 C s
340 -8.046982 13 C py 151 7.951637 6 C py
392 -7.805307 15 C s 41 -6.982239 2 C s
Vector 174 Occ=0.000000D+00 E= 6.919702D-01
MO Center= 6.4D-02, -1.7D+00, -9.6D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 22.773740 4 C s 68 -17.617134 3 C s
122 15.062254 5 C s 257 -15.074028 10 C s
176 13.317230 7 C s 448 12.762467 17 C py
205 -12.064282 8 C py 96 -11.140228 4 C px
420 -10.573562 16 C px 258 9.962845 10 C px
Vector 175 Occ=0.000000D+00 E= 7.006018D-01
MO Center= 6.4D-01, 2.0D+00, 3.1D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 1.746588 4 C pz 125 -1.677266 5 C pz
94 -1.491128 4 C pz 121 1.437607 5 C pz
260 1.390023 10 C pz 71 -0.860673 3 C pz
449 -0.849612 17 C pz 395 -0.772262 15 C pz
422 0.741120 16 C pz 206 -0.638257 8 C pz
Vector 176 Occ=0.000000D+00 E= 7.024315D-01
MO Center= 8.2D-02, -3.6D-01, -3.9D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 18.934770 6 C py 286 17.732581 11 C py
257 15.227561 10 C s 176 -15.074951 7 C s
446 12.205366 17 C s 41 -12.017396 2 C s
205 11.121012 8 C py 420 7.878458 16 C px
149 -7.474210 6 C s 394 7.378057 15 C py
Vector 177 Occ=0.000000D+00 E= 7.057449D-01
MO Center= -2.6D-01, -4.2D-01, 7.0D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 11.094270 11 C py 420 8.679841 16 C px
419 8.154599 16 C s 338 -7.416485 13 C s
446 7.409473 17 C s 151 7.242863 6 C py
392 -7.222088 15 C s 549 5.854832 25 H s
258 5.409658 10 C px 177 -5.318731 7 C px
Vector 178 Occ=0.000000D+00 E= 7.129869D-01
MO Center= -3.1D-01, 1.1D+00, -2.7D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 6.154168 7 C pz 152 -3.049510 6 C pz
44 -2.789048 2 C pz 206 -2.422780 8 C pz
287 -1.910705 11 C pz 125 1.725955 5 C pz
341 1.527280 13 C pz 98 -1.349301 4 C pz
71 1.218568 3 C pz 40 -1.087065 2 C pz
Vector 179 Occ=0.000000D+00 E= 7.183655D-01
MO Center= 4.0D-03, -1.6D-01, 3.2D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.463067 7 C pz 152 -2.023507 6 C pz
206 -1.509085 8 C pz 395 1.339124 15 C pz
341 -1.161245 13 C pz 67 1.068183 3 C pz
391 -1.069546 15 C pz 40 -1.062157 2 C pz
422 -0.874279 16 C pz 260 0.854556 10 C pz
Vector 180 Occ=0.000000D+00 E= 7.229415D-01
MO Center= 2.4D-01, -6.4D-01, -1.6D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 3.795978 10 C pz 287 -2.625246 11 C pz
395 -2.261152 15 C pz 449 -2.141829 17 C pz
422 2.106666 16 C pz 341 1.894109 13 C pz
44 1.508939 2 C pz 71 -1.150419 3 C pz
391 1.107585 15 C pz 206 -1.102050 8 C pz
Vector 181 Occ=0.000000D+00 E= 7.252682D-01
MO Center= -7.7D-01, 5.2D-01, 2.5D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -17.673562 11 C py 149 17.177880 6 C s
257 -14.608054 10 C s 176 14.108014 7 C s
95 -13.101484 4 C s 151 -12.228302 6 C py
41 11.761636 2 C s 43 10.799393 2 C py
446 -8.709854 17 C s 392 -8.538776 15 C s
Vector 182 Occ=0.000000D+00 E= 7.295319D-01
MO Center= -5.4D-01, 4.3D-01, -2.1D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 11.307746 7 C s 257 -10.248954 10 C s
338 -7.977515 13 C s 41 7.887900 2 C s
43 7.429726 2 C py 419 7.412327 16 C s
149 7.370874 6 C s 95 -7.168002 4 C s
69 6.827943 3 C px 151 -6.860988 6 C py
Vector 183 Occ=0.000000D+00 E= 7.414405D-01
MO Center= 4.2D-02, 6.9D-01, 2.2D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 13.560100 7 C s 286 -13.246949 11 C py
257 -12.130568 10 C s 178 -7.225422 7 C py
446 -7.120451 17 C s 205 -6.989694 8 C py
151 -6.670519 6 C py 95 6.391909 4 C s
258 6.178884 10 C px 68 -6.100645 3 C s
Vector 184 Occ=0.000000D+00 E= 7.437698D-01
MO Center= 3.2D-01, -3.8D-01, 1.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 15.334119 6 C py 286 12.497284 11 C py
446 12.467250 17 C s 257 10.744709 10 C s
205 9.308296 8 C py 394 9.187103 15 C py
420 9.164817 16 C px 393 9.086450 15 C px
419 8.184786 16 C s 176 -7.908932 7 C s
Vector 185 Occ=0.000000D+00 E= 7.445176D-01
MO Center= -3.3D-01, 3.5D-01, -1.4D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 6.225313 10 C pz 287 -3.828126 11 C pz
449 -2.698743 17 C pz 206 -2.476662 8 C pz
341 1.799269 13 C pz 125 1.719244 5 C pz
179 1.627908 7 C pz 98 -1.533421 4 C pz
152 -1.421329 6 C pz 71 1.153170 3 C pz
Vector 186 Occ=0.000000D+00 E= 7.592711D-01
MO Center= -1.8D-01, 2.9D-01, 8.4D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 11.489261 13 C s 419 -10.212524 16 C s
284 9.702567 11 C s 176 -8.654948 7 C s
69 -8.104219 3 C px 340 -7.944161 13 C py
286 7.213049 11 C py 124 6.827725 5 C py
393 -6.846717 15 C px 41 -6.252192 2 C s
Vector 187 Occ=0.000000D+00 E= 7.614420D-01
MO Center= -4.7D-02, -1.1D-01, -5.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 2.190435 11 C pz 152 -1.709882 6 C pz
341 -1.341021 13 C pz 175 1.055052 7 C pz
44 0.990049 2 C pz 148 0.971828 6 C pz
422 -0.913940 16 C pz 40 -0.819503 2 C pz
125 0.798734 5 C pz 395 0.800076 15 C pz
Vector 188 Occ=0.000000D+00 E= 7.680915D-01
MO Center= 2.0D-01, -2.7D-01, 3.5D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 15.735286 4 C s 151 14.016669 6 C py
149 -13.760640 6 C s 41 -12.778322 2 C s
257 12.188822 10 C s 286 12.184253 11 C py
176 -11.919907 7 C s 205 9.128666 8 C py
177 8.040077 7 C px 446 7.906285 17 C s
Vector 189 Occ=0.000000D+00 E= 7.686088D-01
MO Center= -7.3D-02, -8.0D-01, 1.3D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 1.689365 11 C pz 445 1.374433 17 C pz
152 -1.035479 6 C pz 341 -0.989192 13 C pz
283 -0.901631 11 C pz 418 -0.854356 16 C pz
449 -0.818704 17 C pz 44 0.803789 2 C pz
256 -0.804224 10 C pz 422 0.709053 16 C pz
Vector 190 Occ=0.000000D+00 E= 7.750274D-01
MO Center= -1.4D-01, -7.8D-01, 4.8D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.523222 7 C pz 152 -2.190976 6 C pz
44 -2.059005 2 C pz 202 -1.357412 8 C pz
422 1.230203 16 C pz 337 -1.195984 13 C pz
287 1.129760 11 C pz 395 -1.133524 15 C pz
71 1.113230 3 C pz 260 -1.091975 10 C pz
Vector 191 Occ=0.000000D+00 E= 7.804848D-01
MO Center= 9.6D-02, 1.0D+00, -2.6D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 19.386969 7 C s 151 -17.289564 6 C py
257 -16.514737 10 C s 338 -14.932307 13 C s
419 13.253696 16 C s 284 -12.434799 11 C s
41 12.073343 2 C s 205 -11.971900 8 C py
286 -11.649740 11 C py 97 -11.254096 4 C py
Vector 192 Occ=0.000000D+00 E= 7.831418D-01
MO Center= 3.7D-01, -5.0D-01, 4.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.605209 7 C pz 152 -2.168083 6 C pz
287 1.813927 11 C pz 206 -1.571293 8 C pz
337 -1.528773 13 C pz 449 1.242348 17 C pz
260 -1.094627 10 C pz 40 -0.938231 2 C pz
202 0.777556 8 C pz 391 0.765915 15 C pz
Vector 193 Occ=0.000000D+00 E= 7.964452D-01
MO Center= -2.8D-01, 1.5D+00, -3.2D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 30.183909 4 C s 392 19.271189 15 C s
149 -17.844421 6 C s 43 -14.986033 2 C py
69 -11.081115 3 C px 178 10.537235 7 C py
203 -10.171866 8 C s 177 9.536199 7 C px
41 -8.905521 2 C s 286 8.500365 11 C py
Vector 194 Occ=0.000000D+00 E= 8.018336D-01
MO Center= 6.2D-01, 1.7D+00, 3.1D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -1.674188 11 C pz 260 1.597316 10 C pz
449 -1.398626 17 C pz 341 1.331004 13 C pz
422 1.143283 16 C pz 395 -1.034692 15 C pz
179 -0.832747 7 C pz 283 0.816528 11 C pz
445 0.790639 17 C pz 67 -0.683444 3 C pz
Vector 195 Occ=0.000000D+00 E= 8.084953D-01
MO Center= 1.8D-01, -1.8D+00, 5.3D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 11.580174 10 C s 122 -11.464653 5 C s
421 -11.450592 16 C py 68 11.285851 3 C s
394 11.220161 15 C py 446 11.098656 17 C s
205 10.396365 8 C py 95 -9.896714 4 C s
96 9.901554 4 C px 393 8.917990 15 C px
Vector 196 Occ=0.000000D+00 E= 8.185927D-01
MO Center= 8.6D-02, -5.1D-01, 1.5D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 3.570562 10 C pz 287 -2.429126 11 C pz
449 -2.439373 17 C pz 179 -1.968542 7 C pz
152 1.734215 6 C pz 256 -1.462215 10 C pz
422 1.127428 16 C pz 341 0.899572 13 C pz
148 -0.873910 6 C pz 125 -0.786175 5 C pz
Vector 197 Occ=0.000000D+00 E= 8.303412D-01
MO Center= 9.6D-02, 4.2D-01, 4.0D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 5.247649 11 C pz 260 -5.205314 10 C pz
152 -4.770567 6 C pz 179 4.507795 7 C pz
44 -2.503871 2 C pz 341 -2.460209 13 C pz
125 2.260080 5 C pz 449 1.915247 17 C pz
175 -1.884928 7 C pz 148 1.562329 6 C pz
Vector 198 Occ=0.000000D+00 E= 8.337960D-01
MO Center= 3.7D-01, 2.1D+00, 3.0D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 38.986365 4 C s 149 -18.291875 6 C s
392 15.860730 15 C s 43 -13.312812 2 C py
203 -12.940291 8 C s 96 -12.839565 4 C px
97 -12.354691 4 C py 448 11.906050 17 C py
41 -10.060675 2 C s 69 -9.875545 3 C px
Vector 199 Occ=0.000000D+00 E= 8.440812D-01
MO Center= -8.6D-01, 2.8D-01, 1.1D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.224839 7 C pz 445 0.996658 17 C pz
179 -0.988850 7 C pz 44 0.788434 2 C pz
283 0.758534 11 C pz 40 -0.738830 2 C pz
152 0.707866 6 C pz 449 -0.673033 17 C pz
422 0.666280 16 C pz 496 0.632926 19 H pz
Vector 200 Occ=0.000000D+00 E= 8.506752D-01
MO Center= 4.1D-01, 5.4D-02, -1.1D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 14.629408 4 C s 176 9.573573 7 C s
178 -9.259963 7 C py 419 9.200430 16 C s
257 -8.639783 10 C s 338 -8.132498 13 C s
258 7.395172 10 C px 97 -6.589195 4 C py
259 -6.404027 10 C py 284 -6.273790 11 C s
Vector 201 Occ=0.000000D+00 E= 8.572068D-01
MO Center= 9.5D-01, -1.8D+00, -1.9D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 12.828507 7 C s 419 12.227257 16 C s
338 -12.057488 13 C s 95 -11.081873 4 C s
257 -10.928118 10 C s 205 -10.109846 8 C py
41 9.408771 2 C s 258 8.953306 10 C px
43 8.641900 2 C py 177 -8.335556 7 C px
Vector 202 Occ=0.000000D+00 E= 8.658143D-01
MO Center= -3.1D-01, 1.1D+00, 7.1D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 17.558277 4 C s 69 -7.768967 3 C px
448 7.737398 17 C py 43 -6.728625 2 C py
123 -6.684640 5 C px 420 -6.350574 16 C px
64 5.867876 3 C s 177 -5.759469 7 C px
257 -5.661766 10 C s 91 -5.564829 4 C s
Vector 203 Occ=0.000000D+00 E= 8.666573D-01
MO Center= 3.6D-01, -8.6D-01, 2.7D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.460818 7 C pz 314 1.327746 12 O pz
148 -1.317732 6 C pz 283 -1.241059 11 C pz
206 -1.230885 8 C pz 256 1.035547 10 C pz
175 0.936367 7 C pz 260 0.940093 10 C pz
287 -0.840120 11 C pz 152 -0.734858 6 C pz
Vector 204 Occ=0.000000D+00 E= 8.711792D-01
MO Center= 3.0D-01, 1.5D+00, -4.9D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 6.592789 4 C s 68 5.509401 3 C s
421 -5.020930 16 C py 123 4.660147 5 C px
257 4.090815 10 C s 65 -3.874422 3 C px
178 3.547934 7 C py 39 -3.477111 2 C py
14 3.439834 1 O s 174 -3.399448 7 C py
Vector 205 Occ=0.000000D+00 E= 8.765762D-01
MO Center= 8.5D-01, -2.2D+00, 3.8D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 15.067868 6 C s 286 -13.386031 11 C py
95 -11.200269 4 C s 394 -10.513585 15 C py
176 9.900809 7 C s 259 -9.674187 10 C py
392 -9.712503 15 C s 122 8.801122 5 C s
257 -8.338504 10 C s 68 -7.393887 3 C s
Vector 206 Occ=0.000000D+00 E= 8.826020D-01
MO Center= 1.8D-03, 2.4D+00, -8.1D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -9.278405 3 C s 64 8.917182 3 C s
151 8.534877 6 C py 69 -8.177432 3 C px
205 -8.012787 8 C py 122 7.772493 5 C s
95 6.445146 4 C s 70 5.859909 3 C py
286 5.863200 11 C py 92 4.915308 4 C px
Vector 207 Occ=0.000000D+00 E= 8.921126D-01
MO Center= -2.9D-01, 3.2D-02, 5.8D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -0.775194 3 C pz 148 -0.736420 6 C pz
40 0.726820 2 C pz 121 0.667311 5 C pz
337 -0.625607 13 C pz 418 0.613266 16 C pz
283 0.593201 11 C pz 125 -0.555674 5 C pz
152 0.534377 6 C pz 445 -0.455779 17 C pz
Vector 208 Occ=0.000000D+00 E= 8.964073D-01
MO Center= 2.0D-01, -2.1D-01, 2.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 6.956401 15 C s 151 -5.041420 6 C py
415 -4.941257 16 C s 118 4.872225 5 C s
70 -4.534845 3 C py 205 4.476702 8 C py
258 -4.086693 10 C px 259 -3.626574 10 C py
123 3.251565 5 C px 253 3.069833 10 C s
Vector 209 Occ=0.000000D+00 E= 9.070938D-01
MO Center= 2.3D-02, -3.5D-01, 7.0D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 15.246122 13 C s 419 -15.270115 16 C s
176 -10.877495 7 C s 393 -9.418403 15 C px
340 -7.456737 13 C py 43 -7.176986 2 C py
284 6.781916 11 C s 257 6.682319 10 C s
41 -6.571826 2 C s 259 5.856702 10 C py
Vector 210 Occ=0.000000D+00 E= 9.141228D-01
MO Center= 8.5D-02, -3.9D-01, -5.6D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 9.146639 11 C py 284 6.774950 11 C s
68 -6.737059 3 C s 151 5.901278 6 C py
69 -5.636107 3 C px 122 5.096915 5 C s
392 -5.077701 15 C s 96 -4.732069 4 C px
177 -4.697235 7 C px 124 4.578208 5 C py
Vector 211 Occ=0.000000D+00 E= 9.163393D-01
MO Center= 2.4D-01, 2.2D-01, 6.2D-04, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 1.746227 10 C pz 283 -1.653216 11 C pz
148 -1.201857 6 C pz 337 1.130007 13 C pz
202 -1.019257 8 C pz 175 0.907943 7 C pz
121 0.796553 5 C pz 391 -0.741338 15 C pz
179 0.689198 7 C pz 445 -0.659781 17 C pz
Vector 212 Occ=0.000000D+00 E= 9.191643D-01
MO Center= 7.1D-01, -1.5D-02, 5.5D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 23.390967 4 C s 392 12.741972 15 C s
118 9.809747 5 C s 151 -9.767972 6 C py
149 -9.013270 6 C s 420 -8.645795 16 C px
43 -7.708043 2 C py 177 7.668497 7 C px
203 -7.348497 8 C s 284 -7.070783 11 C s
Vector 213 Occ=0.000000D+00 E= 9.242771D-01
MO Center= 4.9D-01, 1.1D+00, -2.6D-04, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 13.661821 8 C py 68 8.323618 3 C s
177 8.279566 7 C px 259 -7.809425 10 C py
258 -6.271158 10 C px 122 -6.096380 5 C s
446 5.979669 17 C s 178 -5.132635 7 C py
173 4.937793 7 C px 145 -4.547930 6 C s
Vector 214 Occ=0.000000D+00 E= 9.324191D-01
MO Center= -6.2D-01, 8.1D-01, -2.4D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.707289 8 C pz 256 -1.691048 10 C pz
283 1.553205 11 C pz 175 -1.062872 7 C pz
94 -0.851314 4 C pz 314 -0.841668 12 O pz
67 0.794013 3 C pz 152 0.685821 6 C pz
148 0.628103 6 C pz 233 -0.537875 9 O pz
Vector 215 Occ=0.000000D+00 E= 9.387840D-01
MO Center= 3.0D-02, -4.1D-01, 8.8D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 7.702015 6 C py 419 6.709580 16 C s
420 6.273705 16 C px 393 6.103041 15 C px
446 6.029908 17 C s 258 5.720229 10 C px
338 -5.570381 13 C s 199 5.494972 8 C s
95 -5.050158 4 C s 174 4.643777 7 C py
Vector 216 Occ=0.000000D+00 E= 9.445249D-01
MO Center= 5.6D-01, -2.2D-01, -8.3D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 27.767648 4 C s 151 -14.129580 6 C py
393 -12.345724 15 C px 420 -12.249807 16 C px
448 10.898072 17 C py 203 -9.748128 8 C s
43 -9.409461 2 C py 340 -9.268675 13 C py
69 -9.159645 3 C px 388 -8.850135 15 C s
Vector 217 Occ=0.000000D+00 E= 9.495396D-01
MO Center= 2.0D-01, 6.9D-01, -4.5D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.638193 2 C py 65 7.131660 3 C px
95 -7.090533 4 C s 43 6.839265 2 C py
147 -6.856282 6 C py 174 6.025853 7 C py
118 5.962867 5 C s 120 -5.675373 5 C py
442 5.362646 17 C s 149 5.108005 6 C s
Vector 218 Occ=0.000000D+00 E= 9.605799D-01
MO Center= 3.7D-01, -1.4D+00, 1.2D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 0.770734 10 C pz 418 -0.572007 16 C pz
175 0.508340 7 C pz 148 -0.497695 6 C pz
256 -0.451303 10 C pz 391 0.447849 15 C pz
287 -0.431659 11 C pz 294 -0.428295 11 C d -1
337 -0.426829 13 C pz 395 -0.419540 15 C pz
Vector 219 Occ=0.000000D+00 E= 9.638576D-01
MO Center= -1.2D-01, -1.1D+00, 3.8D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
418 -1.022716 16 C pz 391 0.985781 15 C pz
148 -0.670637 6 C pz 175 0.657823 7 C pz
202 -0.619942 8 C pz 152 0.602904 6 C pz
287 -0.581076 11 C pz 445 0.559286 17 C pz
40 -0.504343 2 C pz 67 0.476306 3 C pz
Vector 220 Occ=0.000000D+00 E= 9.700962D-01
MO Center= 4.5D-01, -2.7D-01, -1.8D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 10.245842 4 C s 392 8.261826 15 C s
43 -8.056164 2 C py 146 7.921351 6 C px
173 6.797583 7 C px 149 -6.494920 6 C s
178 6.092364 7 C py 199 5.762593 8 C s
64 5.000700 3 C s 336 5.017693 13 C py
Vector 221 Occ=0.000000D+00 E= 9.949964D-01
MO Center= 6.8D-01, -4.8D-01, -1.9D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 11.126351 11 C py 151 9.350562 6 C py
176 -8.499309 7 C s 257 7.953193 10 C s
178 7.165092 7 C py 259 6.531044 10 C py
284 6.373416 11 C s 95 -5.792623 4 C s
334 5.008106 13 C s 38 4.905537 2 C px
Vector 222 Occ=0.000000D+00 E= 9.976626D-01
MO Center= -7.4D-03, 8.9D-01, -1.0D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 11.176944 12 O s 199 -10.041747 8 C s
259 -7.077218 10 C py 388 6.944136 15 C s
177 -6.808206 7 C px 68 -6.421056 3 C s
95 6.200715 4 C s 282 -5.819318 11 C py
147 5.467781 6 C py 178 -5.472485 7 C py
Vector 223 Occ=0.000000D+00 E= 9.990330D-01
MO Center= 6.2D-01, 3.1D-01, 9.1D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 -1.102592 15 C pz 337 1.082830 13 C pz
418 0.985511 16 C pz 283 -0.863772 11 C pz
256 0.787073 10 C pz 445 -0.771836 17 C pz
121 -0.572370 5 C pz 148 0.563151 6 C pz
125 0.414810 5 C pz 161 -0.411081 6 C d 1
Vector 224 Occ=0.000000D+00 E= 1.000153D+00
MO Center= 2.3D-01, -1.7D+00, -1.8D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
444 8.843788 17 C py 419 8.638092 16 C s
338 -8.281427 13 C s 416 -7.947589 16 C px
259 -7.822376 10 C py 253 -7.307437 10 C s
178 -6.958036 7 C py 393 6.803283 15 C px
176 5.954863 7 C s 335 5.823416 13 C px
Vector 225 Occ=0.000000D+00 E= 1.013837D+00
MO Center= -5.3D-01, -8.5D-01, 1.9D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
444 -9.007671 17 C py 95 8.534457 4 C s
281 -7.516431 11 C px 334 6.737880 13 C s
286 6.679926 11 C py 473 -6.683777 18 O s
149 -6.536017 6 C s 254 -6.553259 10 C px
230 6.213292 9 O s 255 -5.968904 10 C py
Vector 226 Occ=0.000000D+00 E= 1.036087D+00
MO Center= 4.0D-02, 1.3D+00, -9.5D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 11.508501 6 C py 419 10.724149 16 C s
446 9.495175 17 C s 286 9.398960 11 C py
393 8.853037 15 C px 313 8.653963 12 O py
420 7.955100 16 C px 178 -7.711001 7 C py
392 -7.638030 15 C s 281 7.432277 11 C px
Vector 227 Occ=0.000000D+00 E= 1.039675D+00
MO Center= -3.9D-02, 1.2D+00, -1.4D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 8.299577 8 C py 311 -6.741995 12 O s
176 -5.890879 7 C s 419 -5.884554 16 C s
257 5.714390 10 C s 200 -5.594502 8 C px
14 5.306331 1 O s 68 5.028038 3 C s
338 5.043438 13 C s 230 -4.905349 9 O s
Vector 228 Occ=0.000000D+00 E= 1.052119D+00
MO Center= 8.8D-02, -8.2D-01, -8.1D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
443 -8.541127 17 C px 199 7.987645 8 C s
313 7.928288 12 O py 415 7.965252 16 C s
255 -7.796060 10 C py 258 7.730763 10 C px
473 -7.364997 18 O s 254 7.197139 10 C px
392 -6.208780 15 C s 284 5.648775 11 C s
Vector 229 Occ=0.000000D+00 E= 1.055548D+00
MO Center= 3.4D-01, -6.5D-01, 2.1D-04, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.258286 7 C pz 337 -1.024526 13 C pz
40 -0.943349 2 C pz 202 -0.856374 8 C pz
67 0.846367 3 C pz 283 0.676696 11 C pz
287 0.596292 11 C pz 148 -0.562518 6 C pz
391 0.550076 15 C pz 121 0.505758 5 C pz
Vector 230 Occ=0.000000D+00 E= 1.067735D+00
MO Center= -4.4D-01, -7.5D-02, 6.4D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 8.107536 4 C s 41 -7.556881 2 C s
14 7.032812 1 O s 172 -6.341927 7 C s
205 6.012935 8 C py 286 5.464101 11 C py
38 5.421991 2 C px 69 -5.331532 3 C px
311 -5.108652 12 O s 338 5.130250 13 C s
Vector 231 Occ=0.000000D+00 E= 1.083431D+00
MO Center= -2.3D-01, 9.4D-01, -3.0D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.336846 7 C pz 40 -1.131469 2 C pz
256 0.954292 10 C pz 445 -0.815676 17 C pz
202 -0.808338 8 C pz 67 0.764595 3 C pz
506 -0.751612 20 H pz 418 0.536980 16 C pz
546 -0.531373 24 H pz 44 -0.492872 2 C pz
Vector 232 Occ=0.000000D+00 E= 1.086579D+00
MO Center= -9.3D-02, -1.0D+00, -1.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.464653 3 C s 205 13.098471 8 C py
122 -10.970701 5 C s 95 -10.318933 4 C s
285 -10.343514 11 C px 96 8.849432 4 C px
420 7.360915 16 C px 257 7.297893 10 C s
69 7.139945 3 C px 150 6.121082 6 C px
Vector 233 Occ=0.000000D+00 E= 1.092401D+00
MO Center= 6.0D-03, 3.5D-01, 2.6D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 8.722126 6 C py 311 7.998016 12 O s
37 7.901951 2 C s 118 -7.581880 5 C s
338 -7.107153 13 C s 176 6.948976 7 C s
419 6.946709 16 C s 286 -6.612346 11 C py
200 -6.390115 8 C px 43 6.054274 2 C py
Vector 234 Occ=0.000000D+00 E= 1.098490D+00
MO Center= -1.3D-01, 3.3D-01, 2.4D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 8.731783 4 C s 151 -6.419526 6 C py
38 5.585673 2 C px 415 5.344058 16 C s
146 5.123055 6 C px 64 -4.971791 3 C s
392 4.857611 15 C s 280 -4.507686 11 C s
443 -4.482254 17 C px 311 -4.064709 12 O s
Vector 235 Occ=0.000000D+00 E= 1.113190D+00
MO Center= 6.4D-01, -7.2D-01, 5.1D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 12.149626 3 C s 336 -11.548872 13 C py
281 11.429089 11 C px 176 -9.554407 7 C s
254 9.365214 10 C px 388 -8.815737 15 C s
286 8.677367 11 C py 91 -8.404172 4 C s
415 8.430086 16 C s 257 8.203825 10 C s
Vector 236 Occ=0.000000D+00 E= 1.120757D+00
MO Center= 9.9D-01, 2.1D+00, -4.4D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.051343 5 C pz 94 -1.711999 4 C pz
148 -1.265302 6 C pz 256 -0.999903 10 C pz
526 -0.998786 22 H pz 67 0.983545 3 C pz
445 0.738659 17 C pz 506 -0.564917 20 H pz
105 0.521985 4 C d -1 98 0.496416 4 C pz
Vector 237 Occ=0.000000D+00 E= 1.130701D+00
MO Center= -1.9D-01, -1.7D-01, 4.0D-04, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.692646 3 C s 122 -10.240179 5 C s
177 8.783687 7 C px 257 8.068515 10 C s
205 7.668830 8 C py 176 -7.563400 7 C s
258 -7.291334 10 C px 282 -6.540902 11 C py
392 6.471560 15 C s 311 5.913171 12 O s
Vector 238 Occ=0.000000D+00 E= 1.132451D+00
MO Center= 2.3D-01, 1.3D+00, -5.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 1.332894 10 C pz 67 1.285167 3 C pz
94 -1.286217 4 C pz 152 -1.212268 6 C pz
283 -1.164140 11 C pz 179 1.111231 7 C pz
148 0.890662 6 C pz 175 -0.826506 7 C pz
287 0.585132 11 C pz 132 0.576301 5 C d -1
Vector 239 Occ=0.000000D+00 E= 1.139351D+00
MO Center= -3.6D-01, -7.7D-01, 1.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 10.556065 16 C s 258 10.210896 10 C px
338 -8.800270 13 C s 205 -8.356676 8 C py
68 -7.851870 3 C s 201 -6.922311 8 C py
177 -5.762022 7 C px 335 -5.617744 13 C px
149 -5.364180 6 C s 286 5.151217 11 C py
Vector 240 Occ=0.000000D+00 E= 1.146370D+00
MO Center= 4.2D-01, -6.6D-01, -8.6D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 11.045971 6 C py 257 10.805591 10 C s
415 -10.435721 16 C s 205 10.080438 8 C py
446 9.559113 17 C s 37 8.927324 2 C s
122 -8.781840 5 C s 64 -8.603988 3 C s
68 8.543146 3 C s 442 8.579793 17 C s
Vector 241 Occ=0.000000D+00 E= 1.160526D+00
MO Center= 5.9D-01, -2.1D-01, 6.9D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -2.083279 11 C pz 260 1.898389 10 C pz
418 1.462881 16 C pz 391 -1.399584 15 C pz
341 1.028188 13 C pz 148 -0.980324 6 C pz
94 -0.936383 4 C pz 314 0.918561 12 O pz
445 -0.913774 17 C pz 175 0.857567 7 C pz
Vector 242 Occ=0.000000D+00 E= 1.177025D+00
MO Center= 4.4D-01, 1.2D+00, 7.9D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 14.051800 5 C s 91 -12.850570 4 C s
64 12.142978 3 C s 281 -9.908753 11 C px
37 -9.340134 2 C s 334 8.779476 13 C s
253 -8.689572 10 C s 172 -7.663234 7 C s
286 -7.524851 11 C py 176 7.354796 7 C s
Vector 243 Occ=0.000000D+00 E= 1.191400D+00
MO Center= 1.8D-01, -3.3D-01, -9.7D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.896579 2 C pz 121 0.638522 5 C pz
445 -0.621739 17 C pz 67 -0.618301 3 C pz
256 0.616207 10 C pz 546 -0.615969 24 H pz
536 -0.601711 23 H pz 80 -0.515751 3 C d 1
506 0.510026 20 H pz 449 -0.503134 17 C pz
Vector 244 Occ=0.000000D+00 E= 1.197784D+00
MO Center= 2.3D-01, -1.2D+00, 1.4D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 13.171460 8 C py 68 10.092449 3 C s
257 10.026237 10 C s 176 -9.800643 7 C s
419 -9.561559 16 C s 281 -8.714519 11 C px
334 8.403640 13 C s 415 7.864548 16 C s
122 -7.769600 5 C s 253 -7.599457 10 C s
Vector 245 Occ=0.000000D+00 E= 1.207168D+00
MO Center= 1.0D-03, 2.5D-01, -4.9D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.182104 7 C pz 206 -1.556030 8 C pz
44 -1.401189 2 C pz 260 1.235868 10 C pz
148 -1.225535 6 C pz 175 1.074048 7 C pz
152 -0.918501 6 C pz 314 0.878703 12 O pz
13 -0.818628 1 O pz 202 -0.807157 8 C pz
Vector 246 Occ=0.000000D+00 E= 1.221316D+00
MO Center= -1.5D-01, 1.7D+00, 1.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 13.402155 7 C s 253 13.335863 10 C s
442 -8.928357 17 C s 257 7.577723 10 C s
176 -7.072932 7 C s 286 7.038484 11 C py
64 -6.913663 3 C s 199 -6.796197 8 C s
39 6.703892 2 C py 68 6.269075 3 C s
Vector 247 Occ=0.000000D+00 E= 1.228099D+00
MO Center= -7.6D-01, 1.4D+00, -4.7D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 28.503867 2 C s 172 -14.939336 7 C s
174 -11.972913 7 C py 255 10.563817 10 C py
442 9.628133 17 C s 64 -9.245500 3 C s
173 8.812748 7 C px 39 -7.780768 2 C py
176 -6.947111 7 C s 444 6.873293 17 C py
Vector 248 Occ=0.000000D+00 E= 1.232696D+00
MO Center= -3.1D-02, -4.6D-02, 2.0D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 2.003469 10 C pz 287 -1.547133 11 C pz
44 1.135924 2 C pz 283 -1.125096 11 C pz
256 1.075667 10 C pz 445 -1.054004 17 C pz
314 0.972144 12 O pz 418 0.945388 16 C pz
449 -0.933109 17 C pz 13 0.916573 1 O pz
Vector 249 Occ=0.000000D+00 E= 1.241186D+00
MO Center= -5.0D-01, 2.1D-01, 6.2D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 26.780711 6 C s 173 -16.270305 7 C px
280 16.232496 11 C s 118 -16.076369 5 C s
253 -15.122017 10 C s 172 -14.121952 7 C s
64 -13.961225 3 C s 91 11.742187 4 C s
415 -10.709280 16 C s 146 -10.253224 6 C px
Vector 250 Occ=0.000000D+00 E= 1.242129D+00
MO Center= -1.6D+00, 1.5D+00, -5.9D-04, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.638177 2 C pz 179 -2.366147 7 C pz
13 1.819845 1 O pz 17 -1.368863 1 O pz
175 1.167337 7 C pz 71 -1.145403 3 C pz
40 -0.971031 2 C pz 152 0.909783 6 C pz
148 -0.695096 6 C pz 9 -0.654122 1 O pz
Vector 251 Occ=0.000000D+00 E= 1.257447D+00
MO Center= -6.6D-01, -1.3D+00, -1.4D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 21.412784 7 C s 442 21.276410 17 C s
145 -17.843715 6 C s 91 -13.155257 4 C s
64 11.919448 3 C s 205 -11.670746 8 C py
176 11.475314 7 C s 415 -11.454186 16 C s
257 -11.149470 10 C s 118 11.010871 5 C s
Vector 252 Occ=0.000000D+00 E= 1.269228D+00
MO Center= -8.8D-01, 5.5D-01, -2.2D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 10.227914 8 C py 199 9.823538 8 C s
64 9.673727 3 C s 91 -9.537130 4 C s
257 8.924106 10 C s 176 -8.830983 7 C s
388 8.760363 15 C s 68 7.188638 3 C s
177 6.871778 7 C px 335 6.241520 13 C px
Vector 253 Occ=0.000000D+00 E= 1.269815D+00
MO Center= -2.1D+00, -2.4D+00, 3.2D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.119787 17 C pz 260 -2.778811 10 C pz
472 2.112218 18 O pz 476 -1.646100 18 O pz
422 -1.308772 16 C pz 44 -0.953313 2 C pz
179 0.954721 7 C pz 287 0.827986 11 C pz
468 -0.739987 18 O pz 256 0.637185 10 C pz
Vector 254 Occ=0.000000D+00 E= 1.277915D+00
MO Center= 1.6D-01, 5.4D-02, -3.6D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 23.184936 11 C s 91 -19.412444 4 C s
118 18.739199 5 C s 145 -18.766980 6 C s
334 -17.040572 13 C s 388 16.991679 15 C s
415 -16.507222 16 C s 254 -15.501848 10 C px
64 13.242074 3 C s 172 10.863348 7 C s
Vector 255 Occ=0.000000D+00 E= 1.288044D+00
MO Center= -9.3D-01, 7.2D-02, 6.8D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 21.573482 10 C s 201 13.964859 8 C py
172 -13.592497 7 C s 37 9.164058 2 C s
173 9.129342 7 C px 91 8.973061 4 C s
254 -8.809857 10 C px 64 -8.723024 3 C s
442 -7.969482 17 C s 257 -7.235177 10 C s
Vector 256 Occ=0.000000D+00 E= 1.289538D+00
MO Center= -3.7D-01, -1.8D-02, -4.4D-04, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.543046 8 C pz 229 1.541110 9 O pz
233 -1.383775 9 O pz 310 -1.351661 12 O pz
314 1.098342 12 O pz 152 -0.851740 6 C pz
287 -0.594558 11 C pz 215 -0.546020 8 C d 1
225 -0.484847 9 O pz 306 0.451585 12 O pz
Vector 257 Occ=0.000000D+00 E= 1.303258D+00
MO Center= -5.4D-02, 4.7D-01, -2.3D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 22.910169 10 C s 388 -13.788187 15 C s
91 -13.083765 4 C s 64 12.879434 3 C s
280 -11.709248 11 C s 442 -11.150865 17 C s
199 -9.767770 8 C s 415 9.796284 16 C s
334 9.115371 13 C s 172 7.905693 7 C s
Vector 258 Occ=0.000000D+00 E= 1.313218D+00
MO Center= 4.9D-01, -1.5D+00, -4.1D-04, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -1.679416 11 C pz 341 1.633628 13 C pz
260 1.597369 10 C pz 206 -1.153612 8 C pz
449 -1.083626 17 C pz 364 1.070601 14 O pz
179 1.055229 7 C pz 445 1.020373 17 C pz
368 -0.941172 14 O pz 350 0.877680 13 C d 1
Vector 259 Occ=0.000000D+00 E= 1.316063D+00
MO Center= -3.2D-01, 1.2D+00, 9.6D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 -14.114742 11 C s 172 13.481635 7 C s
39 10.013539 2 C py 254 9.798269 10 C px
91 -8.993230 4 C s 334 8.094244 13 C s
201 -7.320864 8 C py 253 7.206574 10 C s
388 -7.055664 15 C s 442 -6.940523 17 C s
Vector 260 Occ=0.000000D+00 E= 1.328485D+00
MO Center= 4.1D-01, -3.4D-01, 2.0D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 2.099181 8 C pz 179 -1.587465 7 C pz
341 1.541829 13 C pz 229 1.356157 9 O pz
310 1.291430 12 O pz 152 1.268607 6 C pz
233 -1.201677 9 O pz 364 1.114757 14 O pz
368 -1.048750 14 O pz 148 -0.956559 6 C pz
Vector 261 Occ=0.000000D+00 E= 1.338383D+00
MO Center= 6.3D-01, -1.3D+00, -4.4D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 -18.008880 16 C s 145 16.951699 6 C s
172 -17.008410 7 C s 118 -14.945024 5 C s
91 13.390831 4 C s 64 -11.626026 3 C s
37 10.865566 2 C s 280 10.448878 11 C s
442 7.954082 17 C s 443 7.468752 17 C px
Vector 262 Occ=0.000000D+00 E= 1.349379D+00
MO Center= 1.0D+00, -9.1D-01, 3.6D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 13.505022 2 C s 64 -12.964879 3 C s
174 -8.968786 7 C py 145 8.862589 6 C s
253 -8.847435 10 C s 335 8.248836 13 C px
38 7.593076 2 C px 388 7.400774 15 C s
280 6.901036 11 C s 201 -6.284644 8 C py
Vector 263 Occ=0.000000D+00 E= 1.356105D+00
MO Center= 4.0D-01, 2.1D+00, -3.9D-04, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.125317 7 C pz 132 -0.957821 5 C d -1
152 -0.895853 6 C pz 51 -0.868511 2 C d -1
78 -0.759135 3 C d -1 134 -0.712836 5 C d 1
107 -0.686965 4 C d 1 67 0.639800 3 C pz
53 0.564394 2 C d 1 188 -0.501474 7 C d 1
Vector 264 Occ=0.000000D+00 E= 1.367412D+00
MO Center= 2.0D-01, -6.0D-01, 1.8D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 1.071494 10 C pz 456 -0.822150 17 C d -1
202 -0.733147 8 C pz 348 -0.709108 13 C d -1
260 -0.704565 10 C pz 152 -0.620208 6 C pz
388 0.553740 15 C s 472 0.547858 18 O pz
134 -0.540573 5 C d 1 341 0.539323 13 C pz
Vector 265 Occ=0.000000D+00 E= 1.367650D+00
MO Center= 2.4D-01, -8.7D-01, -2.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -20.538133 15 C s 415 19.414794 16 C s
334 19.016595 13 C s 255 -15.651428 10 C py
442 -13.966967 17 C s 199 13.627604 8 C s
282 10.352106 11 C py 389 8.598940 15 C px
443 -8.475847 17 C px 416 8.293565 16 C px
Vector 266 Occ=0.000000D+00 E= 1.374242D+00
MO Center= 2.0D+00, -1.2D+00, 8.6D-04, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 3.104531 11 C pz 341 -3.087436 13 C pz
260 -2.024738 10 C pz 364 -1.599218 14 O pz
368 1.434363 14 O pz 395 1.418367 15 C pz
310 1.077223 12 O pz 314 -0.964997 12 O pz
449 0.882185 17 C pz 337 0.854738 13 C pz
Vector 267 Occ=0.000000D+00 E= 1.377906D+00
MO Center= 6.3D-02, 3.7D-01, -1.8D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 23.363605 10 C s 442 -18.865600 17 C s
37 15.743584 2 C s 255 -15.497060 10 C py
174 -14.643123 7 C py 388 -9.890483 15 C s
64 -9.827702 3 C s 282 9.872829 11 C py
444 -9.843810 17 C py 147 9.513499 6 C py
Vector 268 Occ=0.000000D+00 E= 1.383096D+00
MO Center= 4.6D-01, 9.5D-01, 1.1D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 18.736039 5 C s 199 18.722952 8 C s
174 18.626270 7 C py 37 -16.210686 2 C s
145 -12.764560 6 C s 147 -12.804645 6 C py
253 -11.224932 10 C s 64 9.883163 3 C s
91 -9.231260 4 C s 173 8.703065 7 C px
Vector 269 Occ=0.000000D+00 E= 1.390452D+00
MO Center= 5.5D-01, 4.2D-01, -6.4D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 11.922205 7 C s 442 11.286330 17 C s
146 8.301420 6 C px 91 8.046856 4 C s
280 -7.507111 11 C s 255 6.431781 10 C py
64 -5.658477 3 C s 118 -5.491856 5 C s
392 5.292922 15 C s 173 5.124612 7 C px
Vector 270 Occ=0.000000D+00 E= 1.405110D+00
MO Center= -4.1D-02, 8.4D-01, -4.7D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.754299 7 C pz 260 -1.454593 10 C pz
287 1.451362 11 C pz 152 -1.285683 6 C pz
175 -1.251269 7 C pz 449 0.999393 17 C pz
44 -0.990721 2 C pz 80 0.901816 3 C d 1
51 -0.819807 2 C d -1 161 0.716452 6 C d 1
Vector 271 Occ=0.000000D+00 E= 1.407360D+00
MO Center= -2.7D-02, 1.3D+00, 2.8D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 14.204978 8 C s 255 -14.209157 10 C py
172 -12.252569 7 C s 442 -10.625536 17 C s
64 10.568879 3 C s 145 -10.241886 6 C s
39 -8.538104 2 C py 120 -8.395806 5 C py
200 6.728563 8 C px 37 6.168408 2 C s
Vector 272 Occ=0.000000D+00 E= 1.410484D+00
MO Center= 4.0D-01, -3.4D-01, 3.1D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 1.062510 15 C d 1 431 0.876161 16 C d 1
186 -0.833022 7 C d -1 107 -0.822131 4 C d 1
267 -0.677671 10 C d -1 337 0.680967 13 C pz
40 0.643151 2 C pz 80 -0.545939 3 C d 1
445 -0.517404 17 C pz 152 0.429918 6 C pz
Vector 273 Occ=0.000000D+00 E= 1.411041D+00
MO Center= -1.3D-01, 6.0D-01, 5.2D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 9.392019 8 C s 253 -6.479791 10 C s
172 -5.995969 7 C s 200 5.540401 8 C px
120 4.974898 5 C py 255 -4.807555 10 C py
68 4.706101 3 C s 39 -4.593188 2 C py
65 -4.495355 3 C px 415 4.438641 16 C s
Vector 274 Occ=0.000000D+00 E= 1.418346D+00
MO Center= 1.8D-01, -2.0D+00, -2.7D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 -9.973356 5 C s 257 9.718145 10 C s
389 -9.333247 15 C px 37 9.285743 2 C s
176 -8.926111 7 C s 205 8.509559 8 C py
416 -8.355254 16 C px 145 8.184969 6 C s
68 7.693328 3 C s 174 -7.341968 7 C py
Vector 275 Occ=0.000000D+00 E= 1.426735D+00
MO Center= 3.2D-01, 3.4D-02, -7.0D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 13.998444 4 C s 149 -8.653581 6 C s
442 -7.973219 17 C s 392 6.501246 15 C s
415 5.619879 16 C s 284 -4.927071 11 C s
43 -4.895885 2 C py 280 4.833761 11 C s
334 -4.850597 13 C s 443 -4.352350 17 C px
Vector 276 Occ=0.000000D+00 E= 1.427540D+00
MO Center= -1.7D-01, 2.1D+00, 3.7D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 14.911750 8 C s 118 -11.241145 5 C s
95 9.892173 4 C s 174 9.480657 7 C py
39 9.060879 2 C py 68 -8.954724 3 C s
96 -7.067329 4 C px 200 7.100614 8 C px
254 6.705637 10 C px 65 6.653983 3 C px
Vector 277 Occ=0.000000D+00 E= 1.444518D+00
MO Center= 8.6D-01, 3.8D-01, -1.2D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -9.402911 5 C s 118 9.140851 5 C s
149 -8.812036 6 C s 392 8.675447 15 C s
91 -8.545471 4 C s 68 7.919701 3 C s
340 6.897240 13 C py 97 -6.140444 4 C py
95 6.050174 4 C s 284 -5.906164 11 C s
Vector 278 Occ=0.000000D+00 E= 1.459435D+00
MO Center= 3.4D-01, 1.1D+00, -4.7D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.014553 3 C d -1 256 0.970329 10 C pz
105 -0.881361 4 C d -1 310 -0.713308 12 O pz
296 -0.678636 11 C d 1 456 -0.626540 17 C d -1
132 -0.623023 5 C d -1 159 -0.613554 6 C d -1
148 -0.565335 6 C pz 431 -0.564931 16 C d 1
Vector 279 Occ=0.000000D+00 E= 1.460977D+00
MO Center= 4.9D-01, -1.7D+00, 6.8D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 17.044157 13 C s 280 -11.838512 11 C s
37 -9.617852 2 C s 173 -9.558334 7 C px
390 -8.446820 15 C py 335 -8.282527 13 C px
442 -8.318546 17 C s 254 8.143895 10 C px
419 8.078410 16 C s 444 8.113385 17 C py
Vector 280 Occ=0.000000D+00 E= 1.466097D+00
MO Center= 3.8D-02, -1.0D+00, 3.6D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 1.202080 11 C pz 260 -1.054991 10 C pz
283 -0.946806 11 C pz 269 -0.780906 10 C d 1
429 -0.726983 16 C d -1 152 -0.709636 6 C pz
431 -0.705662 16 C d 1 188 0.686981 7 C d 1
213 -0.680605 8 C d -1 402 0.648414 15 C d -1
Vector 281 Occ=0.000000D+00 E= 1.470655D+00
MO Center= -3.8D-02, 9.1D-01, -1.1D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 10.210113 4 C s 419 -9.055329 16 C s
37 -8.806255 2 C s 338 8.072073 13 C s
174 7.555218 7 C py 420 -7.269142 16 C px
199 6.918883 8 C s 393 -6.854520 15 C px
43 -6.636725 2 C py 145 6.443866 6 C s
Vector 282 Occ=0.000000D+00 E= 1.482963D+00
MO Center= 1.6D-01, 3.9D-01, 1.2D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 16.103103 8 C s 172 -11.334453 7 C s
334 8.937440 13 C s 37 8.704235 2 C s
286 8.635133 11 C py 442 -8.523279 17 C s
257 8.447560 10 C s 255 -8.196506 10 C py
446 7.615696 17 C s 151 7.438982 6 C py
Vector 283 Occ=0.000000D+00 E= 1.491232D+00
MO Center= 2.3D-01, 3.4D-01, 1.1D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 15.901408 8 C s 151 -12.958180 6 C py
257 -10.035748 10 C s 174 8.812395 7 C py
176 8.762390 7 C s 145 -8.307146 6 C s
286 -7.714358 11 C py 446 -7.563073 17 C s
253 -7.265806 10 C s 41 7.077900 2 C s
Vector 284 Occ=0.000000D+00 E= 1.503161D+00
MO Center= -2.1D-01, -2.3D-01, -2.1D-04, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -1.134259 10 C d -1 202 1.093734 8 C pz
186 0.983089 7 C d -1 215 -0.985809 8 C d 1
404 0.599515 15 C d 1 206 -0.575641 8 C pz
107 0.552854 4 C d 1 431 0.510627 16 C d 1
152 -0.503785 6 C pz 134 -0.491214 5 C d 1
Vector 285 Occ=0.000000D+00 E= 1.508689D+00
MO Center= 2.3D-01, 1.7D+00, 4.6D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 -12.599016 5 C s 37 12.438327 2 C s
91 10.550510 4 C s 66 8.109563 3 C py
172 8.112524 7 C s 64 -7.898589 3 C s
93 -7.771108 4 C py 146 7.447871 6 C px
173 6.105513 7 C px 145 -5.233187 6 C s
Vector 286 Occ=0.000000D+00 E= 1.510437D+00
MO Center= 1.2D-01, 3.1D-01, 4.6D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 14.419535 10 C px 444 14.088805 17 C py
95 -12.649509 4 C s 255 10.008104 10 C py
281 10.020424 11 C px 442 9.727385 17 C s
416 -8.737327 16 C px 280 -8.169890 11 C s
420 7.946284 16 C px 39 -7.797619 2 C py
Vector 287 Occ=0.000000D+00 E= 1.533239D+00
MO Center= 8.3D-01, -1.4D+00, -3.7D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 11.119683 11 C s 336 -7.371192 13 C py
254 -7.171129 10 C px 95 -6.137249 4 C s
388 -5.934734 15 C s 338 -5.722155 13 C s
43 5.219836 2 C py 419 5.093512 16 C s
37 4.937054 2 C s 91 4.896081 4 C s
Vector 288 Occ=0.000000D+00 E= 1.543651D+00
MO Center= 3.6D-01, -1.1D+00, 1.1D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 9.894800 7 C s 338 -9.519935 13 C s
419 9.311576 16 C s 146 9.080892 6 C px
442 8.769985 17 C s 39 -7.823881 2 C py
120 7.765804 5 C py 286 -7.446702 11 C py
173 7.342999 7 C px 257 -7.097354 10 C s
Vector 289 Occ=0.000000D+00 E= 1.553330D+00
MO Center= -3.8D-02, -1.2D+00, 5.6D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 16.407727 17 C s 334 -13.856014 13 C s
281 11.831869 11 C px 254 11.636621 10 C px
173 -8.878889 7 C px 415 -8.860144 16 C s
417 -8.313654 16 C py 146 -7.114900 6 C px
253 6.199903 10 C s 39 6.059752 2 C py
Vector 290 Occ=0.000000D+00 E= 1.566265D+00
MO Center= -1.2D+00, 1.4D+00, -3.6D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 9.243365 7 C px 254 -9.207379 10 C px
201 8.267468 8 C py 146 8.021894 6 C px
37 7.031708 2 C s 69 6.979856 3 C px
281 -6.171364 11 C px 199 -5.928999 8 C s
64 -5.883305 3 C s 340 5.815075 13 C py
Vector 291 Occ=0.000000D+00 E= 1.572903D+00
MO Center= -6.4D-01, -5.8D-01, -1.1D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.360859 8 C s 95 6.779350 4 C s
174 6.028704 7 C py 340 -5.169789 13 C py
388 5.168663 15 C s 420 -4.633562 16 C px
253 -4.586375 10 C s 68 -4.552244 3 C s
448 4.477903 17 C py 145 -4.455274 6 C s
Vector 292 Occ=0.000000D+00 E= 1.597840D+00
MO Center= 4.3D-01, 1.8D+00, 9.0D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.430979 6 C pz 125 -1.275444 5 C pz
71 -1.199314 3 C pz 98 1.202464 4 C pz
134 1.205203 5 C d 1 44 1.163578 2 C pz
148 -1.149870 6 C pz 105 1.132387 4 C d -1
179 -1.077716 7 C pz 67 1.008183 3 C pz
Vector 293 Occ=0.000000D+00 E= 1.598471D+00
MO Center= 8.5D-01, 2.8D+00, -9.7D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 18.367057 4 C s 149 -11.595017 6 C s
43 -9.905536 2 C py 69 -9.512943 3 C px
286 7.888204 11 C py 41 -7.641625 2 C s
392 7.513832 15 C s 96 -7.421120 4 C px
199 6.446039 8 C s 203 -6.371215 8 C s
Vector 294 Occ=0.000000D+00 E= 1.600146D+00
MO Center= -1.3D+00, -2.0D+00, 7.0D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 -11.176467 17 C s 280 10.587649 11 C s
173 10.324444 7 C px 254 -9.399231 10 C px
420 -8.341294 16 C px 37 7.724578 2 C s
151 -7.630872 6 C py 255 -7.426925 10 C py
172 -7.339787 7 C s 39 -7.050336 2 C py
Vector 295 Occ=0.000000D+00 E= 1.615742D+00
MO Center= 4.7D-01, -2.4D+00, 2.8D-04, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 -1.314583 16 C d -1 337 -1.285888 13 C pz
402 1.286781 15 C d -1 422 1.263951 16 C pz
445 1.265436 17 C pz 283 1.233157 11 C pz
449 -1.209897 17 C pz 341 1.199603 13 C pz
395 -1.193261 15 C pz 418 -1.135525 16 C pz
Vector 296 Occ=0.000000D+00 E= 1.619117D+00
MO Center= 3.7D-01, -5.0D-01, -9.9D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -18.186113 11 C px 146 17.571443 6 C px
173 17.540924 7 C px 254 -16.225685 10 C px
255 -15.637903 10 C py 174 -15.502705 7 C py
444 -15.504153 17 C py 39 -14.926525 2 C py
37 13.869319 2 C s 147 12.809387 6 C py
Vector 297 Occ=0.000000D+00 E= 1.627361D+00
MO Center= -1.3D+00, 2.3D-01, 2.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 10.276762 8 C s 253 -9.214095 10 C s
254 8.979675 10 C px 172 -8.488572 7 C s
444 8.325203 17 C py 95 -6.760151 4 C s
416 -6.142233 16 C px 281 5.994253 11 C px
336 -5.950074 13 C py 338 -5.271256 13 C s
Vector 298 Occ=0.000000D+00 E= 1.657598D+00
MO Center= 5.3D-01, -1.7D-01, 7.0D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 1.127604 11 C d 1 269 1.100268 10 C d 1
105 -0.952211 4 C d -1 134 -0.905056 5 C d 1
161 0.841220 6 C d 1 431 -0.842496 16 C d 1
456 -0.839362 17 C d -1 175 -0.765475 7 C pz
98 -0.751444 4 C pz 44 -0.744727 2 C pz
Vector 299 Occ=0.000000D+00 E= 1.692951D+00
MO Center= -7.9D-01, -8.2D-01, 7.3D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 9.473519 11 C s 145 -7.637049 6 C s
259 -6.473589 10 C py 173 6.061513 7 C px
178 -6.022374 7 C py 442 -6.050194 17 C s
254 -5.985432 10 C px 419 4.899154 16 C s
549 4.896520 25 H s 338 -4.849166 13 C s
Vector 300 Occ=0.000000D+00 E= 1.698473D+00
MO Center= 2.4D-02, 9.9D-01, -9.7D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -1.284767 6 C d 1 132 1.222571 5 C d -1
188 -1.212006 7 C d 1 51 -0.964101 2 C d -1
107 0.966536 4 C d 1 80 0.897842 3 C d 1
294 0.656647 11 C d -1 186 -0.617885 7 C d -1
287 -0.617593 11 C pz 159 0.611427 6 C d -1
Vector 301 Occ=0.000000D+00 E= 1.699761D+00
MO Center= 3.2D-02, 5.0D-01, 6.4D-04, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 8.526105 8 C s 37 -6.195347 2 C s
282 5.708534 11 C py 336 5.618936 13 C py
174 5.218898 7 C py 280 -4.946217 11 C s
255 -4.686201 10 C py 286 4.035406 11 C py
257 3.697210 10 C s 39 3.636802 2 C py
Vector 302 Occ=0.000000D+00 E= 1.717240D+00
MO Center= 1.2D-01, -4.0D-01, -1.2D-04, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
444 9.871408 17 C py 255 8.601495 10 C py
254 7.152218 10 C px 281 7.078651 11 C px
416 -6.169328 16 C px 442 6.128147 17 C s
39 5.656462 2 C py 173 -5.501529 7 C px
37 -5.427474 2 C s 174 5.160652 7 C py
Vector 303 Occ=0.000000D+00 E= 1.743766D+00
MO Center= 4.8D-01, -1.6D+00, 7.9D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 4.896636 10 C s 280 -4.478285 11 C s
147 -4.094426 6 C py 334 -3.532375 13 C s
120 -3.513692 5 C py 421 -3.016545 16 C py
393 -2.794666 15 C px 151 -2.680058 6 C py
390 2.655263 15 C py 529 2.667668 23 H s
Vector 304 Occ=0.000000D+00 E= 1.751552D+00
MO Center= 2.6D-01, 1.1D+00, 2.9D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 7.510007 6 C s 95 7.014761 4 C s
172 -4.699846 7 C s 281 -4.132821 11 C px
280 -3.930913 11 C s 201 3.862533 8 C py
174 3.773786 7 C py 10 3.578132 1 O s
43 -3.357647 2 C py 388 3.341843 15 C s
Vector 305 Occ=0.000000D+00 E= 1.768301D+00
MO Center= 5.6D-01, 5.6D-01, 5.4D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 7.817607 11 C s 145 -5.847870 6 C s
257 5.113545 10 C s 177 4.633058 7 C px
172 -4.557124 7 C s 68 4.382717 3 C s
176 -4.370155 7 C s 258 -4.105573 10 C px
39 -3.975665 2 C py 205 3.925228 8 C py
Vector 306 Occ=0.000000D+00 E= 1.783037D+00
MO Center= 8.3D-01, 4.1D-01, -3.1D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 7.227388 10 C s 176 -6.292172 7 C s
257 5.490798 10 C s 338 4.941410 13 C s
174 -4.757334 7 C py 286 4.745363 11 C py
419 -4.579106 16 C s 123 4.384516 5 C px
388 -4.381910 15 C s 205 4.333350 8 C py
Vector 307 Occ=0.000000D+00 E= 1.802502D+00
MO Center= 1.4D-01, -3.5D-02, 2.2D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 6.730589 11 C py 199 6.432955 8 C s
419 6.040422 16 C s 151 5.942204 6 C py
280 -5.845790 11 C s 201 5.484514 8 C py
173 5.416458 7 C px 172 -5.073927 7 C s
338 -4.916236 13 C s 149 -4.475205 6 C s
Vector 308 Occ=0.000000D+00 E= 1.829018D+00
MO Center= -1.4D-01, -4.9D-01, 4.6D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 15.786130 8 C s 118 12.390242 5 C s
145 -9.130865 6 C s 91 -8.774956 4 C s
254 8.795829 10 C px 253 -7.779924 10 C s
280 -5.716695 11 C s 442 5.512765 17 C s
334 5.398580 13 C s 469 -5.201931 18 O s
Vector 309 Occ=0.000000D+00 E= 1.836533D+00
MO Center= -3.8D-01, 2.3D+00, -3.4D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 21.093954 4 C s 91 -15.037308 4 C s
64 13.195615 3 C s 37 -12.584083 2 C s
43 -11.278752 2 C py 118 10.868963 5 C s
392 9.886100 15 C s 205 -9.591774 8 C py
173 -9.491573 7 C px 172 8.800428 7 C s
Vector 310 Occ=0.000000D+00 E= 1.858509D+00
MO Center= 1.7D+00, -2.1D+00, -9.7D-05, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 16.025121 13 C s 415 13.568966 16 C s
280 -13.328535 11 C s 388 -12.974487 15 C s
442 -12.987829 17 C s 255 -7.537405 10 C py
282 6.756736 11 C py 335 -6.199609 13 C px
253 5.969236 10 C s 118 -5.679008 5 C s
Vector 311 Occ=0.000000D+00 E= 1.873645D+00
MO Center= 1.1D+00, -1.4D+00, 2.1D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 10.500106 4 C s 388 -10.465062 15 C s
415 9.860304 16 C s 118 -9.533536 5 C s
145 8.711844 6 C s 64 -8.205042 3 C s
334 6.994910 13 C s 286 6.593073 11 C py
178 6.548881 7 C py 176 -6.325933 7 C s
Vector 312 Occ=0.000000D+00 E= 1.882342D+00
MO Center= -9.6D-02, 8.6D-01, -1.1D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 25.719439 4 C s 91 -21.079467 4 C s
118 19.519717 5 C s 64 17.347937 3 C s
145 -11.275128 6 C s 149 -10.207479 6 C s
392 9.903570 15 C s 448 8.380694 17 C py
41 -8.104859 2 C s 203 -7.736552 8 C s
Vector 313 Occ=0.000000D+00 E= 1.889151D+00
MO Center= -1.6D+00, 4.5D-02, 1.4D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.521823 7 C pz 260 -1.243857 10 C pz
44 -1.021000 2 C pz 213 1.004407 8 C d -1
240 -0.888750 9 O d -1 449 0.858370 17 C pz
152 -0.683622 6 C pz 269 0.491855 10 C d 1
287 0.493194 11 C pz 175 -0.487149 7 C pz
Vector 314 Occ=0.000000D+00 E= 1.896697D+00
MO Center= -2.5D-01, 1.7D-01, 9.0D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 12.160316 8 C s 253 -10.040917 10 C s
255 -6.947608 10 C py 172 -6.093224 7 C s
64 5.315488 3 C s 282 4.983306 11 C py
336 4.126296 13 C py 389 4.109725 15 C px
281 -4.060320 11 C px 335 -3.939099 13 C px
Vector 315 Occ=0.000000D+00 E= 1.917272D+00
MO Center= 5.2D-01, -1.8D-01, -5.1D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 9.010782 4 C s 91 -7.448058 4 C s
145 -7.156814 6 C s 442 -6.480118 17 C s
118 6.426706 5 C s 254 -6.218865 10 C px
281 -5.985959 11 C px 173 5.856606 7 C px
151 -5.442195 6 C py 201 5.221715 8 C py
Vector 316 Occ=0.000000D+00 E= 1.937551D+00
MO Center= -6.8D-01, -1.1D-01, 8.6D-05, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 14.052803 17 C s 37 13.003218 2 C s
334 -11.474021 13 C s 388 9.546954 15 C s
255 9.354640 10 C py 253 -9.207958 10 C s
280 9.007830 11 C s 415 -8.846079 16 C s
172 -8.562450 7 C s 64 -8.153488 3 C s
Vector 317 Occ=0.000000D+00 E= 1.943339D+00
MO Center= 5.8D-01, -2.0D+00, 6.8D-05, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.902805 13 C d -1 375 -0.725723 14 O d -1
483 -0.708516 18 O d -1 260 0.591781 10 C pz
556 -0.506734 25 H pz 296 0.496284 11 C d 1
283 -0.471208 11 C pz 449 -0.463781 17 C pz
404 -0.410027 15 C d 1 152 -0.389678 6 C pz
Vector 318 Occ=0.000000D+00 E= 1.946979D+00
MO Center= -2.4D-01, -7.5D-01, 1.4D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.560782 8 C s 145 7.125052 6 C s
64 7.083643 3 C s 37 -6.599019 2 C s
415 -6.395511 16 C s 254 5.731129 10 C px
442 5.609701 17 C s 118 -5.368418 5 C s
253 -4.924954 10 C s 307 -4.111502 12 O s
Vector 319 Occ=0.000000D+00 E= 1.965228D+00
MO Center= -1.2D+00, 1.3D+00, -3.1D-04, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.884358 1 O d -1 51 -0.753747 2 C d -1
310 -0.649204 12 O pz 496 -0.599165 19 H pz
323 -0.514564 12 O d 1 260 0.511501 10 C pz
287 -0.496321 11 C pz 80 0.452548 3 C d 1
78 -0.435715 3 C d -1 294 0.430835 11 C d -1
Vector 320 Occ=0.000000D+00 E= 1.999607D+00
MO Center= 1.4D-01, 4.0D-01, 4.7D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 12.471401 3 C s 37 -10.863174 2 C s
415 9.346191 16 C s 199 8.792393 8 C s
442 -8.312808 17 C s 174 7.357534 7 C py
145 6.059952 6 C s 38 -5.897533 2 C px
443 -5.123053 17 C px 118 -5.042904 5 C s
Vector 321 Occ=0.000000D+00 E= 2.030771D+00
MO Center= 8.2D-01, 2.0D+00, -5.8D-05, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 16.290508 7 C s 145 -13.723186 6 C s
37 -12.869092 2 C s 64 10.814276 3 C s
415 -8.091823 16 C s 388 7.722253 15 C s
38 -6.099561 2 C px 92 5.668854 4 C px
199 -5.637637 8 C s 253 5.409081 10 C s
Vector 322 Occ=0.000000D+00 E= 2.031586D+00
MO Center= 2.2D-02, -2.7D-01, 1.2D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 17.641924 16 C s 388 -15.467494 15 C s
145 -8.715253 6 C s 280 -7.497234 11 C s
172 7.224132 7 C s 442 -7.244422 17 C s
64 6.590335 3 C s 334 6.203308 13 C s
37 -6.014987 2 C s 335 -5.790378 13 C px
Vector 323 Occ=0.000000D+00 E= 2.052281D+00
MO Center= 1.9D-01, -9.8D-01, 1.7D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 -16.252905 17 C s 253 15.403278 10 C s
415 7.606655 16 C s 443 -6.481108 17 C px
255 -6.051993 10 C py 259 -5.535753 10 C py
280 -5.494849 11 C s 145 -5.437727 6 C s
118 5.113160 5 C s 64 -4.914837 3 C s
Vector 324 Occ=0.000000D+00 E= 2.056736D+00
MO Center= -1.9D-01, 1.6D-01, 4.1D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -0.957612 6 C d -1 51 0.909506 2 C d -1
456 0.708115 17 C d -1 186 0.648638 7 C d -1
310 -0.636238 12 O pz 348 -0.634943 13 C d -1
80 -0.606418 3 C d 1 431 0.585424 16 C d 1
24 -0.572701 1 O d -1 132 -0.567698 5 C d -1
Vector 325 Occ=0.000000D+00 E= 2.066421D+00
MO Center= -2.6D-01, 2.7D-01, 7.8D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 15.336071 6 C s 415 14.234282 16 C s
37 12.568328 2 C s 172 -11.965274 7 C s
173 -10.578643 7 C px 388 -10.237106 15 C s
118 -9.609444 5 C s 442 -9.645627 17 C s
253 8.423994 10 C s 64 -8.349348 3 C s
Vector 326 Occ=0.000000D+00 E= 2.070399D+00
MO Center= -7.1D-01, 4.5D-01, 1.2D-05, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.028334 7 C pz 152 -0.844629 6 C pz
53 -0.809489 2 C d 1 26 -0.690485 1 O d 1
13 0.591308 1 O pz 242 -0.578061 9 O d 1
260 0.572258 10 C pz 202 -0.559994 8 C pz
294 -0.523777 11 C d -1 125 0.496342 5 C pz
Vector 327 Occ=0.000000D+00 E= 2.095114D+00
MO Center= 6.9D-01, 2.7D-01, -3.5D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 22.293917 6 C s 172 -18.779911 7 C s
37 16.485891 2 C s 173 -14.364189 7 C px
199 -14.300960 8 C s 64 -13.168194 3 C s
118 -13.151309 5 C s 174 -13.009965 7 C py
146 -11.654916 6 C px 91 11.238598 4 C s
Vector 328 Occ=0.000000D+00 E= 2.113371D+00
MO Center= -4.8D-01, -5.4D-02, -2.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.956008 2 C d 1 348 -0.718824 13 C d -1
26 0.701178 1 O d 1 456 0.630957 17 C d -1
429 0.562492 16 C d -1 13 -0.552116 1 O pz
458 0.544213 17 C d 1 78 -0.534938 3 C d -1
188 -0.534048 7 C d 1 294 -0.525623 11 C d -1
Vector 329 Occ=0.000000D+00 E= 2.116020D+00
MO Center= 3.0D-01, 8.7D-01, 1.0D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 -12.610570 8 C s 118 -12.001949 5 C s
91 11.715795 4 C s 37 11.467169 2 C s
174 -10.908300 7 C py 64 -8.565027 3 C s
147 7.412613 6 C py 200 -7.426865 8 C px
38 6.143419 2 C px 255 6.166342 10 C py
Vector 330 Occ=0.000000D+00 E= 2.120894D+00
MO Center= 6.3D-01, 5.6D-01, 1.0D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 15.507065 7 C s 145 -13.707037 6 C s
199 -11.939338 8 C s 91 -9.488019 4 C s
95 -9.213488 4 C s 254 -8.240236 10 C px
64 7.855567 3 C s 173 7.222334 7 C px
200 -6.915655 8 C px 118 6.614825 5 C s
Vector 331 Occ=0.000000D+00 E= 2.124207D+00
MO Center= -1.3D+00, -1.2D+00, 1.5D-04, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
458 1.143009 17 C d 1 485 0.948133 18 O d 1
287 0.865965 11 C pz 472 -0.805770 18 O pz
260 -0.796508 10 C pz 53 -0.595585 2 C d 1
341 -0.515444 13 C pz 429 0.490429 16 C d -1
26 -0.472893 1 O d 1 13 0.470451 1 O pz
Vector 332 Occ=0.000000D+00 E= 2.168840D+00
MO Center= -8.2D-01, -9.5D-01, 3.3D-04, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 -16.517217 8 C s 200 -15.954748 8 C px
172 15.449302 7 C s 255 15.015712 10 C py
174 -11.730688 7 C py 253 11.113057 10 C s
442 9.082265 17 C s 281 8.955928 11 C px
145 -8.537321 6 C s 254 7.492231 10 C px
Vector 333 Occ=0.000000D+00 E= 2.176331D+00
MO Center= 5.2D-01, 1.4D+00, -9.1D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 12.604353 7 C s 146 8.835787 6 C px
145 -7.848753 6 C s 199 -7.575652 8 C s
68 6.655674 3 C s 173 5.840105 7 C px
64 -5.793372 3 C s 419 -5.315136 16 C s
122 -5.158163 5 C s 151 -5.112560 6 C py
Vector 334 Occ=0.000000D+00 E= 2.235955D+00
MO Center= 7.4D-01, -1.0D+00, -2.4D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 30.640430 11 C s 253 -27.227337 10 C s
388 18.174657 15 C s 415 -17.041255 16 C s
254 -15.618947 10 C px 334 -13.798865 13 C s
281 -12.631783 11 C px 335 11.993600 13 C px
442 11.803244 17 C s 443 9.928998 17 C px
Vector 335 Occ=0.000000D+00 E= 2.247538D+00
MO Center= 1.2D+00, -7.7D-01, 4.1D-05, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 0.956288 13 C d 1 161 -0.817857 6 C d 1
188 -0.753685 7 C d 1 269 0.743148 10 C d 1
377 0.741766 14 O d 1 296 0.714514 11 C d 1
364 0.717176 14 O pz 159 -0.696811 6 C d -1
213 0.686154 8 C d -1 321 -0.649199 12 O d -1
Vector 336 Occ=0.000000D+00 E= 2.257540D+00
MO Center= 2.8D-01, -6.4D-01, 1.1D-04, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 21.304170 11 C s 253 -17.976925 10 C s
388 14.848180 15 C s 334 -13.217182 13 C s
254 -11.123205 10 C px 335 11.076911 13 C px
415 -11.084537 16 C s 442 10.318980 17 C s
281 -8.702576 11 C px 282 -8.239830 11 C py
Vector 337 Occ=0.000000D+00 E= 2.331500D+00
MO Center= -1.4D+00, -2.2D-02, -1.2D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 1.644938 8 C d 1 229 -1.182467 9 O pz
186 -1.062440 7 C d -1 242 1.061288 9 O d 1
267 0.971894 10 C d -1 456 0.784823 17 C d -1
53 -0.675499 2 C d 1 296 -0.648146 11 C d 1
269 -0.599815 10 C d 1 51 -0.562288 2 C d -1
Vector 338 Occ=0.000000D+00 E= 2.341979D+00
MO Center= 5.8D-01, -8.9D-01, 2.1D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 11.367579 10 C s 281 9.098531 11 C px
388 -7.467757 15 C s 254 6.376088 10 C px
280 -6.290377 11 C s 335 -5.848840 13 C px
282 4.503937 11 C py 307 -4.337754 12 O s
469 -3.969505 18 O s 311 -3.376227 12 O s
Vector 339 Occ=0.000000D+00 E= 2.396811D+00
MO Center= 1.4D+00, -1.1D+00, -2.8D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 1.347443 13 C d 1 294 1.027327 11 C d -1
364 0.896222 14 O pz 377 0.862760 14 O d 1
321 0.829532 12 O d -1 161 0.783096 6 C d 1
152 -0.767294 6 C pz 188 0.767064 7 C d 1
269 -0.765951 10 C d 1 213 -0.736916 8 C d -1
Vector 340 Occ=0.000000D+00 E= 2.420291D+00
MO Center= -1.4D+00, 1.7D+00, -2.2D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.202162 1 O s 488 -6.340452 19 H s
199 -4.233958 8 C s 253 4.117755 10 C s
12 3.935133 1 O py 498 -3.762364 20 H s
54 -3.711692 2 C d 2 176 3.673571 7 C s
280 -3.505594 11 C s 257 -3.418917 10 C s
Vector 341 Occ=0.000000D+00 E= 2.434257D+00
MO Center= -4.0D-01, -6.7D-01, 1.6D-04, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 -6.692505 8 C py 257 -6.552798 10 C s
307 6.391304 12 O s 176 6.139282 7 C s
280 -5.887162 11 C s 446 -5.491719 17 C s
469 -5.318304 18 O s 548 4.559174 25 H s
286 -4.285898 11 C py 10 4.180798 1 O s
Vector 342 Occ=0.000000D+00 E= 2.476333D+00
MO Center= -1.7D+00, 1.1D+00, -4.6D-05, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 6.297358 10 C s 172 5.781873 7 C s
469 5.790354 18 O s 199 -5.576738 8 C s
442 -5.334665 17 C s 37 -4.953377 2 C s
145 -4.602902 6 C s 280 -4.599110 11 C s
14 4.257318 1 O s 200 -3.584514 8 C px
Vector 343 Occ=0.000000D+00 E= 2.511160D+00
MO Center= -1.7D+00, -1.6D+00, 4.4D-04, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 6.699384 16 C s 338 -6.483993 13 C s
258 5.954803 10 C px 145 4.944883 6 C s
176 4.891057 7 C s 443 -4.675844 17 C px
442 4.536208 17 C s 473 -4.480285 18 O s
447 -4.416293 17 C px 280 -4.041013 11 C s
Vector 344 Occ=0.000000D+00 E= 2.554990D+00
MO Center= -9.9D-01, -4.2D-01, 3.7D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.560876 2 C s 469 7.759247 18 O s
205 6.673359 8 C py 10 -5.873071 1 O s
442 -5.602945 17 C s 145 -5.269671 6 C s
254 -4.737967 10 C px 307 4.637751 12 O s
548 -4.466008 25 H s 446 4.234452 17 C s
Vector 345 Occ=0.000000D+00 E= 2.597656D+00
MO Center= -1.3D+00, 2.1D+00, -2.3D-04, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 11.035961 2 C s 95 7.092424 4 C s
172 -6.194610 7 C s 145 4.399807 6 C s
488 4.247083 19 H s 118 -4.133334 5 C s
12 -3.987292 1 O py 10 -3.852164 1 O s
64 -3.826392 3 C s 498 -3.790588 20 H s
Vector 346 Occ=0.000000D+00 E= 2.639161D+00
MO Center= -1.4D+00, 7.2D-02, 1.1D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 6.906733 17 C s 253 -4.932150 10 C s
199 3.640502 8 C s 95 3.384030 4 C s
257 -3.396815 10 C s 176 3.212644 7 C s
38 -3.123810 2 C px 205 -3.076717 8 C py
174 3.002148 7 C py 446 -2.953488 17 C s
Vector 347 Occ=0.000000D+00 E= 2.658660D+00
MO Center= 6.1D-02, -7.5D-01, 5.9D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 8.175849 17 C s 37 6.581031 2 C s
307 6.201988 12 O s 174 -5.440245 7 C py
147 5.206944 6 C py 95 4.780053 4 C s
392 4.311814 15 C s 200 -4.193871 8 C px
145 -4.103154 6 C s 361 -4.101687 14 O s
Vector 348 Occ=0.000000D+00 E= 2.667574D+00
MO Center= -3.2D-01, -7.1D-01, 1.1D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.342616 8 C s 145 6.319365 6 C s
172 -5.716828 7 C s 280 5.635724 11 C s
311 -5.028670 12 O s 442 -4.338842 17 C s
282 4.291364 11 C py 226 -3.932672 9 O s
255 -3.927949 10 C py 307 -3.608447 12 O s
Vector 349 Occ=0.000000D+00 E= 2.691787D+00
MO Center= -1.4D+00, -7.7D-01, 2.0D-04, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 5.712664 9 O s 255 -4.781284 10 C py
443 -4.752693 17 C px 200 4.136093 8 C px
216 -3.758894 8 C d 2 38 -3.437575 2 C px
469 -3.384329 18 O s 227 3.149523 9 O px
338 3.053443 13 C s 270 -2.870782 10 C d 2
Vector 350 Occ=0.000000D+00 E= 2.733175D+00
MO Center= 3.3D-01, -6.4D-01, -3.4D-05, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 12.879648 6 C s 280 12.901062 11 C s
253 -8.794246 10 C s 172 -6.500167 7 C s
254 -5.753428 10 C px 200 5.273661 8 C px
173 -5.190768 7 C px 307 -5.150418 12 O s
415 -4.761428 16 C s 311 -4.660081 12 O s
Vector 351 Occ=0.000000D+00 E= 2.742117D+00
MO Center= 3.5D-01, 2.7D+00, 4.7D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.037820 7 C pz 206 -0.779084 8 C pz
287 -0.703173 11 C pz 63 0.671247 3 C pz
90 0.644579 4 C pz 117 0.615743 5 C pz
59 -0.599190 3 C pz 36 0.593046 2 C pz
86 -0.576643 4 C pz 113 -0.559604 5 C pz
Vector 352 Occ=0.000000D+00 E= 2.748991D+00
MO Center= 1.2D+00, -1.0D+00, -1.3D-04, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 6.397075 17 C s 334 -5.421962 13 C s
253 -4.089426 10 C s 199 3.893398 8 C s
226 -3.759358 9 O s 280 3.627786 11 C s
415 -3.573269 16 C s 528 3.332019 23 H s
388 3.057528 15 C s 146 2.933210 6 C px
Vector 353 Occ=0.000000D+00 E= 2.789440D+00
MO Center= 3.8D-01, -2.3D+00, 1.4D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.007564 10 C pz 206 -0.844299 8 C pz
414 0.718126 16 C pz 410 -0.636447 16 C pz
152 -0.604347 6 C pz 279 0.607073 11 C pz
441 0.580514 17 C pz 252 0.576828 10 C pz
333 0.563161 13 C pz 387 0.538331 15 C pz
Vector 354 Occ=0.000000D+00 E= 2.799370D+00
MO Center= 2.3D+00, -1.1D+00, -2.9D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 -7.425743 14 O s 334 6.992324 13 C s
335 6.344814 13 C px 365 -4.787204 14 O s
362 4.256102 14 O px 281 -3.905303 11 C px
199 3.812904 8 C s 282 -3.775132 11 C py
118 3.455101 5 C s 419 3.268384 16 C s
Vector 355 Occ=0.000000D+00 E= 2.833524D+00
MO Center= 9.8D-01, 2.5D+00, 6.5D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.266032 4 C s 508 -3.574369 21 H s
122 -3.109068 5 C s 172 -3.047199 7 C s
177 2.853827 7 C px 68 2.645409 3 C s
258 -2.479471 10 C px 178 2.190429 7 C py
419 -2.089441 16 C s 498 -1.960518 20 H s
Vector 356 Occ=0.000000D+00 E= 2.850676D+00
MO Center= -1.5D+00, 5.5D-01, -3.9D-06, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 6.171517 8 C py 257 4.449236 10 C s
41 -4.309304 2 C s 176 -4.290002 7 C s
212 3.941734 8 C d -2 446 3.751176 17 C s
286 3.426115 11 C py 151 3.131983 6 C py
95 2.985819 4 C s 68 2.954064 3 C s
Vector 357 Occ=0.000000D+00 E= 2.873885D+00
MO Center= -7.5D-02, 3.2D-01, 2.6D-04, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.349102 7 C pz 198 0.951846 8 C pz
260 0.846938 10 C pz 171 0.838265 7 C pz
152 -0.713165 6 C pz 194 -0.688576 8 C pz
206 -0.670645 8 C pz 44 -0.664272 2 C pz
167 -0.623584 7 C pz 117 -0.595200 5 C pz
Vector 358 Occ=0.000000D+00 E= 2.876576D+00
MO Center= 7.3D-01, -1.8D+00, -1.7D-04, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 3.897898 15 C s 95 3.782370 4 C s
415 -3.769533 16 C s 149 -3.716002 6 C s
199 -3.704264 8 C s 254 -3.577117 10 C px
528 3.277147 23 H s 361 -3.014266 14 O s
280 2.811481 11 C s 419 2.783053 16 C s
Vector 359 Occ=0.000000D+00 E= 2.914361D+00
MO Center= -1.5D-01, -2.0D+00, 3.2D-04, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -5.459492 15 C s 253 5.257182 10 C s
254 4.824331 10 C px 281 4.833899 11 C px
151 -4.060419 6 C py 417 3.518270 16 C py
286 -3.430304 11 C py 538 3.399018 24 H s
149 3.332757 6 C s 280 -3.217466 11 C s
Vector 360 Occ=0.000000D+00 E= 2.919049D+00
MO Center= 6.9D-01, 3.1D+00, -1.9D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.098602 4 C pz 86 -0.800031 4 C pz
63 -0.764506 3 C pz 117 0.752215 5 C pz
36 -0.656693 2 C pz 113 -0.563565 5 C pz
59 0.552026 3 C pz 144 -0.537025 6 C pz
32 0.472929 2 C pz 140 0.380036 6 C pz
Vector 361 Occ=0.000000D+00 E= 2.921584D+00
MO Center= 2.5D-01, 3.2D+00, 3.7D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.108022 3 C pz 59 -0.813560 3 C pz
117 -0.769288 5 C pz 90 0.756806 4 C pz
179 -0.688651 7 C pz 36 -0.617295 2 C pz
206 0.607496 8 C pz 260 -0.582011 10 C pz
113 0.557868 5 C pz 86 -0.544376 4 C pz
Vector 362 Occ=0.000000D+00 E= 2.931630D+00
MO Center= -1.1D+00, 2.3D+00, 2.2D-04, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 -4.378577 7 C py 172 -4.254218 7 C s
37 4.106998 2 C s 147 3.486826 6 C py
39 -3.068334 2 C py 255 -3.054566 10 C py
95 3.035683 4 C s 442 -2.658704 17 C s
119 2.077230 5 C px 335 -2.022544 13 C px
Vector 363 Occ=0.000000D+00 E= 2.952614D+00
MO Center= -4.2D-02, 2.6D-01, -1.1D-04, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 6.017501 8 C px 230 4.518934 9 O s
255 -3.449605 10 C py 226 3.385950 9 O s
307 3.386201 12 O s 158 3.233959 6 C d -2
174 3.181516 7 C py 293 -2.713999 11 C d -2
185 2.628512 7 C d -2 281 2.329667 11 C px
Vector 364 Occ=0.000000D+00 E= 2.960338D+00
MO Center= 1.3D-02, -5.0D-01, 1.1D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.723592 10 C pz 287 -1.581692 11 C pz
179 -1.318450 7 C pz 152 1.183434 6 C pz
414 -0.842685 16 C pz 252 0.801570 10 C pz
144 0.723739 6 C pz 44 0.672804 2 C pz
341 0.659305 13 C pz 449 -0.654048 17 C pz
Vector 365 Occ=0.000000D+00 E= 2.975991D+00
MO Center= 8.1D-01, -2.8D+00, 3.5D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 1.193597 15 C pz 383 -0.885803 15 C pz
179 -0.767280 7 C pz 152 0.686915 6 C pz
441 -0.653486 17 C pz 206 0.617934 8 C pz
414 0.608906 16 C pz 279 -0.593862 11 C pz
333 -0.590358 13 C pz 437 0.456636 17 C pz
Vector 366 Occ=0.000000D+00 E= 2.984532D+00
MO Center= -1.1D+00, -2.6D+00, 2.2D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 5.134797 17 C s 255 4.046594 10 C py
205 3.862465 8 C py 253 -3.743040 10 C s
419 -3.706700 16 C s 444 3.539870 17 C py
176 -3.415534 7 C s 257 3.386984 10 C s
68 3.341618 3 C s 174 3.290771 7 C py
Vector 367 Occ=0.000000D+00 E= 3.019252D+00
MO Center= 4.8D-01, 2.8D+00, 1.4D-05, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.943833 3 C s 205 3.516442 8 C py
518 -3.533333 22 H s 119 3.447320 5 C px
419 -3.397866 16 C s 151 -3.329795 6 C py
37 -2.992304 2 C s 66 -2.998880 3 C py
95 -2.820036 4 C s 498 2.780804 20 H s
Vector 368 Occ=0.000000D+00 E= 3.023011D+00
MO Center= 7.4D-02, -1.6D-01, 9.7D-05, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 1.136144 11 C pz 144 -0.921153 6 C pz
36 0.851700 2 C pz 341 -0.784035 13 C pz
152 -0.728281 6 C pz 260 -0.720998 10 C pz
333 0.640245 13 C pz 140 0.614816 6 C pz
387 0.602015 15 C pz 441 -0.586874 17 C pz
Vector 369 Occ=0.000000D+00 E= 3.048241D+00
MO Center= -4.2D-01, -6.4D-01, 1.3D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.716432 10 C pz 287 -1.316526 11 C pz
198 0.975916 8 C pz 441 0.956624 17 C pz
449 -0.939076 17 C pz 341 0.784442 13 C pz
333 -0.733712 13 C pz 206 -0.672332 8 C pz
437 -0.668724 17 C pz 194 -0.638677 8 C pz
Vector 370 Occ=0.000000D+00 E= 3.077663D+00
MO Center= 6.6D-01, -8.1D-01, 5.6D-06, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 -0.942253 13 C pz 279 0.913951 11 C pz
252 0.656427 10 C pz 329 0.638321 13 C pz
275 -0.629502 11 C pz 260 0.624606 10 C pz
441 -0.560561 17 C pz 179 -0.543617 7 C pz
449 -0.495647 17 C pz 283 -0.486138 11 C pz
Vector 371 Occ=0.000000D+00 E= 3.150248D+00
MO Center= 2.2D-01, 3.6D-01, -1.9D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
417 -2.889146 16 C py 442 2.836893 17 C s
37 2.760174 2 C s 334 -2.572331 13 C s
415 -2.424924 16 C s 145 -2.345893 6 C s
388 2.310161 15 C s 95 -2.273743 4 C s
390 2.220988 15 C py 443 1.926697 17 C px
Vector 372 Occ=0.000000D+00 E= 3.160503D+00
MO Center= 2.9D-02, 4.0D-01, 7.3D-05, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.066776 8 C pz 202 -0.712726 8 C pz
194 -0.703022 8 C pz 314 0.640848 12 O pz
179 0.620214 7 C pz 279 0.588657 11 C pz
171 -0.579958 7 C pz 148 -0.549562 6 C pz
175 0.538433 7 C pz 252 -0.540502 10 C pz
Vector 373 Occ=0.000000D+00 E= 3.166501D+00
MO Center= 4.0D-01, -9.6D-01, 6.7D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 -3.118172 13 C s 91 -3.005614 4 C s
64 2.932737 3 C s 419 2.690508 16 C s
415 -2.673967 16 C s 118 2.599715 5 C s
93 2.454276 4 C py 176 2.293854 7 C s
417 -2.065486 16 C py 254 -2.025622 10 C px
Vector 374 Occ=0.000000D+00 E= 3.189244D+00
MO Center= 1.9D-01, -3.4D-01, 3.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 2.890139 4 C s 280 2.159940 11 C s
145 -2.086341 6 C s 417 1.959833 16 C py
442 -1.823998 17 C s 392 1.805159 15 C s
415 1.784890 16 C s 443 -1.750570 17 C px
475 -1.696845 18 O py 459 -1.630242 17 C d 2
Vector 375 Occ=0.000000D+00 E= 3.193752D+00
MO Center= 2.1D-01, 1.4D+00, -2.6D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 0.604883 10 C pz 333 -0.505577 13 C pz
36 0.473637 2 C pz 179 0.458924 7 C pz
248 -0.397719 10 C pz 127 -0.365617 5 C d -1
100 0.337270 4 C d -1 46 -0.334729 2 C d -1
156 -0.335822 6 C d 1 198 -0.331095 8 C pz
Vector 376 Occ=0.000000D+00 E= 3.207954D+00
MO Center= 3.7D-01, 4.5D-01, 4.6D-05, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.573363 7 C pz 44 -0.493146 2 C pz
144 0.430332 6 C pz 152 -0.380731 6 C pz
154 -0.332388 6 C d -1 260 -0.321119 10 C pz
198 -0.306976 8 C pz 129 -0.297008 5 C d 1
451 -0.284709 17 C d -1 102 -0.283061 4 C d 1
Vector 377 Occ=0.000000D+00 E= 3.242040D+00
MO Center= 3.4D-01, 2.5D+00, -8.0D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 -0.960071 7 C pz 90 0.909674 4 C pz
144 0.897148 6 C pz 63 -0.826812 3 C pz
117 -0.799973 5 C pz 36 0.728193 2 C pz
179 -0.670478 7 C pz 152 0.666588 6 C pz
175 0.620033 7 C pz 44 0.612635 2 C pz
Vector 378 Occ=0.000000D+00 E= 3.243562D+00
MO Center= 2.2D-01, 7.3D-01, 7.7D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 5.429978 6 C s 307 -4.110707 12 O s
280 4.074378 11 C s 95 3.972639 4 C s
118 -3.915462 5 C s 91 3.512358 4 C s
419 -3.405241 16 C s 64 -3.128518 3 C s
119 3.096774 5 C px 338 3.011551 13 C s
Vector 379 Occ=0.000000D+00 E= 3.253123D+00
MO Center= 4.4D-03, 4.5D-01, 9.0D-05, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 7.026476 4 C s 199 4.280676 8 C s
392 4.196841 15 C s 149 -4.096564 6 C s
43 -2.992760 2 C py 91 2.985944 4 C s
119 2.835635 5 C px 284 -2.734958 11 C s
64 -2.673613 3 C s 93 -2.536341 4 C py
Vector 380 Occ=0.000000D+00 E= 3.270056D+00
MO Center= 4.7D-01, -2.1D+00, 9.4D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -0.921750 11 C pz 387 -0.888480 15 C pz
252 0.866374 10 C pz 414 0.833335 16 C pz
441 -0.684337 17 C pz 333 0.665569 13 C pz
283 0.651539 11 C pz 256 -0.623291 10 C pz
260 0.582074 10 C pz 275 0.574135 11 C pz
Vector 381 Occ=0.000000D+00 E= 3.283683D+00
MO Center= 1.8D-01, -4.4D-01, 6.5D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.547794 7 C pz 171 0.468281 7 C pz
441 0.452402 17 C pz 152 -0.377840 6 C pz
144 0.354294 6 C pz 206 -0.349636 8 C pz
451 0.341195 17 C d -1 314 0.317164 12 O pz
252 -0.314682 10 C pz 424 -0.307382 16 C d -1
Vector 382 Occ=0.000000D+00 E= 3.308936D+00
MO Center= 3.0D-01, -1.6D+00, 1.4D-04, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 0.438511 10 C pz 252 0.424975 10 C pz
279 0.425618 11 C pz 424 -0.385258 16 C d -1
399 -0.376633 15 C d 1 453 0.371239 17 C d 1
449 -0.325571 17 C pz 426 0.323536 16 C d 1
404 0.300022 15 C d 1 248 -0.275229 10 C pz
Vector 383 Occ=0.000000D+00 E= 3.336035D+00
MO Center= 4.8D-01, 2.7D+00, 4.9D-05, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.853947 4 C s 151 -2.291725 6 C py
392 2.082501 15 C s 254 -1.878093 10 C px
280 1.887079 11 C s 281 -1.742301 11 C px
199 1.608145 8 C s 420 -1.582339 16 C px
172 -1.543326 7 C s 284 -1.500381 11 C s
Vector 384 Occ=0.000000D+00 E= 3.359829D+00
MO Center= -4.5D-02, 7.4D-01, 6.5D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 5.304697 4 C s 145 4.490459 6 C s
172 -3.675262 7 C s 173 -3.100577 7 C px
146 -2.445997 6 C px 201 -2.399838 8 C py
95 2.255291 4 C s 118 -2.251371 5 C s
119 2.213656 5 C px 388 -2.199331 15 C s
Vector 385 Occ=0.000000D+00 E= 3.388554D+00
MO Center= 1.9D-01, -2.4D-01, 5.3D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 5.296309 4 C s 254 -3.884931 10 C px
201 3.315759 8 C py 280 2.777503 11 C s
309 -2.585934 12 O py 41 -2.569250 2 C s
173 2.469442 7 C px 69 -2.175648 3 C px
149 -2.141612 6 C s 442 -2.097255 17 C s
Vector 386 Occ=0.000000D+00 E= 3.394125D+00
MO Center= 2.6D-01, 9.6D-01, 7.7D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 4.317849 8 C s 173 3.280060 7 C px
338 3.028376 13 C s 419 -2.997700 16 C s
145 -2.844082 6 C s 118 -2.755948 5 C s
64 2.658311 3 C s 415 2.209140 16 C s
254 2.171937 10 C px 39 -2.045163 2 C py
Vector 387 Occ=0.000000D+00 E= 3.403876D+00
MO Center= 4.3D-01, 2.5D+00, -4.5D-05, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.467785 5 C d 1 78 -0.462793 3 C d -1
134 -0.423347 5 C d 1 48 0.421057 2 C d 1
73 0.399477 3 C d -1 100 -0.399367 4 C d -1
105 0.397767 4 C d -1 46 -0.297948 2 C d -1
127 0.289540 5 C d -1 102 -0.275072 4 C d 1
Vector 388 Occ=0.000000D+00 E= 3.409993D+00
MO Center= 6.4D-01, 5.2D-01, 5.2D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 5.706522 7 C s 91 -4.434256 4 C s
254 2.959675 10 C px 201 -2.583377 8 C py
95 2.547466 4 C s 281 2.515890 11 C px
258 2.458789 10 C px 442 2.429272 17 C s
508 2.161783 21 H s 122 2.142342 5 C s
Vector 389 Occ=0.000000D+00 E= 3.436326D+00
MO Center= 4.4D-01, -1.3D-01, 1.9D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 4.864144 7 C s 199 -4.424294 8 C s
91 -3.584909 4 C s 253 3.501779 10 C s
95 3.237563 4 C s 37 3.064991 2 C s
146 2.931014 6 C px 151 -2.592134 6 C py
200 -2.300411 8 C px 64 -2.230746 3 C s
Vector 390 Occ=0.000000D+00 E= 3.437825D+00
MO Center= 3.3D-01, 1.5D+00, -8.3D-05, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.466332 6 C d -1 75 0.458388 3 C d 1
80 -0.383718 3 C d 1 40 0.381591 2 C pz
175 -0.364908 7 C pz 102 -0.328833 4 C d 1
181 0.318206 7 C d -1 53 0.311535 2 C d 1
48 -0.306698 2 C d 1 107 0.303352 4 C d 1
Vector 391 Occ=0.000000D+00 E= 3.455131D+00
MO Center= -2.8D-01, 6.0D-01, 1.4D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.570764 8 C d -1 156 -0.396016 6 C d 1
46 0.375345 2 C d -1 73 -0.358183 3 C d -1
51 -0.354542 2 C d -1 161 0.307073 6 C d 1
175 -0.301003 7 C pz 213 -0.290920 8 C d -1
424 -0.287031 16 C d -1 78 0.256934 3 C d -1
Vector 392 Occ=0.000000D+00 E= 3.456367D+00
MO Center= 4.7D-01, 2.7D-01, -3.0D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.248850 8 C s 95 3.497857 4 C s
172 -3.364766 7 C s 174 3.118136 7 C py
145 3.085772 6 C s 334 -3.011578 13 C s
254 2.988842 10 C px 415 2.667889 16 C s
151 -2.250874 6 C py 200 2.115071 8 C px
Vector 393 Occ=0.000000D+00 E= 3.462248D+00
MO Center= 5.7D-01, -1.4D+00, 7.0D-05, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.984976 7 C s 257 -3.765196 10 C s
388 3.077752 15 C s 415 3.057998 16 C s
68 -2.672457 3 C s 253 -2.648420 10 C s
122 2.626799 5 C s 528 -2.635380 23 H s
172 -2.396249 7 C s 177 -2.379609 7 C px
Vector 394 Occ=0.000000D+00 E= 3.472058D+00
MO Center= -7.0D-02, 6.4D-01, -7.7D-06, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.636133 8 C d 1 148 -0.498176 6 C pz
260 0.371630 10 C pz 127 0.342737 5 C d -1
129 -0.331197 5 C d 1 159 0.296680 6 C d -1
287 -0.292557 11 C pz 48 -0.289347 2 C d 1
215 -0.273233 8 C d 1 154 -0.270885 6 C d -1
Vector 395 Occ=0.000000D+00 E= 3.485511D+00
MO Center= 5.1D-01, -4.6D-01, 5.3D-05, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 6.559148 10 C s 280 -5.065091 11 C s
334 -4.521707 13 C s 118 4.367303 5 C s
95 -4.328796 4 C s 199 -4.047518 8 C s
254 4.058631 10 C px 281 3.844595 11 C px
173 -3.594517 7 C px 146 -3.527286 6 C px
Vector 396 Occ=0.000000D+00 E= 3.494351D+00
MO Center= 6.9D-01, -2.5D+00, 1.2D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.527789 13 C d 1 453 0.529170 17 C d 1
397 0.515072 15 C d -1 402 -0.490076 15 C d -1
343 -0.394273 13 C d -1 458 -0.373313 17 C d 1
429 0.369308 16 C d -1 424 -0.330300 16 C d -1
256 0.298151 10 C pz 287 -0.291828 11 C pz
Vector 397 Occ=0.000000D+00 E= 3.495303D+00
MO Center= 6.6D-01, 2.7D+00, 2.6D-05, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 -3.184937 10 C s 118 3.087982 5 C s
70 -2.765921 3 C py 64 -2.375350 3 C s
281 -2.154331 11 C px 334 2.117169 13 C s
123 1.907345 5 C px 340 -1.903401 13 C py
499 1.828905 20 H s 419 -1.744188 16 C s
Vector 398 Occ=0.000000D+00 E= 3.504243D+00
MO Center= 6.1D-01, 2.1D+00, -1.0D-05, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 3.613232 7 C px 392 2.832708 15 C s
95 2.754941 4 C s 415 -2.707341 16 C s
43 -2.618313 2 C py 118 -2.463901 5 C s
205 -2.374041 8 C py 66 2.278269 3 C py
37 2.242962 2 C s 178 2.161622 7 C py
Vector 399 Occ=0.000000D+00 E= 3.510882D+00
MO Center= 2.2D-02, -1.8D-01, 4.6D-05, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.417831 10 C d -1 399 0.411183 15 C d 1
48 -0.378033 2 C d 1 53 0.373054 2 C d 1
426 -0.355946 16 C d 1 46 -0.344726 2 C d -1
431 0.345467 16 C d 1 102 -0.343689 4 C d 1
445 -0.304775 17 C pz 337 -0.301936 13 C pz
Vector 400 Occ=0.000000D+00 E= 3.524998D+00
MO Center= 1.4D-01, -8.1D-01, 7.2D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 -3.277493 17 C s 64 -3.242663 3 C s
37 3.076017 2 C s 394 -3.002410 15 C py
10 -2.203386 1 O s 151 -2.054599 6 C py
421 2.022794 16 C py 95 1.875752 4 C s
145 1.810033 6 C s 469 1.810787 18 O s
Vector 401 Occ=0.000000D+00 E= 3.533694D+00
MO Center= -5.4D-03, -7.0D-01, 1.7D-05, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.864574 3 C s 122 -4.265207 5 C s
37 3.100128 2 C s 415 3.097249 16 C s
205 2.690612 8 C py 253 -2.602028 10 C s
10 -2.497177 1 O s 421 -2.493665 16 C py
258 -2.478705 10 C px 284 -2.462201 11 C s
Vector 402 Occ=0.000000D+00 E= 3.551942D+00
MO Center= 5.6D-01, 2.1D-01, -1.9D-05, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.531074 6 C d 1 148 0.400517 6 C pz
121 -0.395198 5 C pz 188 0.362617 7 C d 1
161 -0.356066 6 C d 1 343 -0.344964 13 C d -1
256 0.334268 10 C pz 291 0.322761 11 C d 1
202 -0.314394 8 C pz 183 -0.307666 7 C d 1
Vector 403 Occ=0.000000D+00 E= 3.564251D+00
MO Center= 7.0D-02, -2.1D-01, 6.5D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 3.553582 8 C px 145 3.131029 6 C s
199 -3.128499 8 C s 173 -3.053653 7 C px
95 2.922102 4 C s 230 2.768885 9 O s
442 2.649118 17 C s 149 -2.376825 6 C s
172 -2.366549 7 C s 226 2.289311 9 O s
Vector 404 Occ=0.000000D+00 E= 3.575358D+00
MO Center= 5.7D-01, -8.7D-01, -7.5D-06, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.593239 7 C pz 283 0.529833 11 C pz
289 -0.488464 11 C d -1 179 -0.478838 7 C pz
264 -0.420687 10 C d 1 294 0.404360 11 C d -1
287 -0.361780 11 C pz 348 -0.360224 13 C d -1
418 0.357718 16 C pz 269 0.351117 10 C d 1
Vector 405 Occ=0.000000D+00 E= 3.577382D+00
MO Center= 3.4D-01, 5.4D-01, 6.3D-05, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 5.979827 6 C s 280 4.471102 11 C s
95 3.930269 4 C s 388 -3.641574 15 C s
172 -3.467716 7 C s 118 -3.439856 5 C s
254 -3.450289 10 C px 307 -3.178143 12 O s
119 3.005529 5 C px 281 -2.894501 11 C px
Vector 406 Occ=0.000000D+00 E= 3.588531D+00
MO Center= 5.8D-01, -1.7D+00, 1.2D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 5.436514 4 C s 442 3.817168 17 C s
286 3.396225 11 C py 145 3.349716 6 C s
149 -3.206044 6 C s 253 -3.117986 10 C s
96 -2.213430 4 C px 172 -2.179955 7 C s
311 -2.141556 12 O s 419 2.032981 16 C s
Vector 407 Occ=0.000000D+00 E= 3.602803D+00
MO Center= -9.0D-02, 2.5D-01, 2.7D-05, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.874471 7 C pz 179 -0.858545 7 C pz
260 0.789027 10 C pz 213 -0.734118 8 C d -1
208 0.708565 8 C d -1 256 -0.644321 10 C pz
152 0.576778 6 C pz 291 -0.551618 11 C d 1
287 -0.485435 11 C pz 148 -0.467460 6 C pz
Vector 408 Occ=0.000000D+00 E= 3.623479D+00
MO Center= -4.9D-01, -3.2D-01, 6.7D-05, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 1.036435 10 C pz 202 -0.598561 8 C pz
210 -0.562936 8 C d 1 175 0.550537 7 C pz
260 -0.548388 10 C pz 451 0.538260 17 C d -1
215 0.508489 8 C d 1 456 -0.486426 17 C d -1
283 -0.380821 11 C pz 48 -0.369104 2 C d 1
Vector 409 Occ=0.000000D+00 E= 3.631702D+00
MO Center= 3.7D-01, 5.5D-02, 1.0D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 4.101115 8 C py 68 3.757306 3 C s
118 3.719914 5 C s 257 3.470619 10 C s
176 -3.355913 7 C s 122 -3.101563 5 C s
258 -2.896726 10 C px 172 -2.879037 7 C s
37 2.826452 2 C s 254 2.810681 10 C px
Vector 410 Occ=0.000000D+00 E= 3.636615D+00
MO Center= 3.8D-01, 1.1D+00, 4.8D-05, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 4.899764 5 C s 64 -4.256571 3 C s
253 -3.358599 10 C s 37 3.212289 2 C s
172 -3.194713 7 C s 199 3.086579 8 C s
38 2.378738 2 C px 91 -2.335248 4 C s
442 2.313873 17 C s 119 -1.725484 5 C px
Vector 411 Occ=0.000000D+00 E= 3.652129D+00
MO Center= 6.6D-01, 6.1D-01, 6.8D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 5.626184 6 C s 118 -4.345329 5 C s
415 -4.029013 16 C s 147 3.787753 6 C py
280 -3.474334 11 C s 64 3.446313 3 C s
388 3.349615 15 C s 178 -3.242825 7 C py
174 -2.624438 7 C py 443 2.613658 17 C px
Vector 412 Occ=0.000000D+00 E= 3.656824D+00
MO Center= 7.3D-01, 9.7D-01, -2.0D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.611452 6 C d -1 154 -0.538372 6 C d -1
67 0.479589 3 C pz 80 -0.465099 3 C d 1
283 0.464078 11 C pz 75 0.429369 3 C d 1
121 -0.421146 5 C pz 179 -0.388958 7 C pz
53 0.387015 2 C d 1 345 0.386247 13 C d 1
Vector 413 Occ=0.000000D+00 E= 3.673393D+00
MO Center= 6.3D-01, 1.5D+00, 1.8D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 8.166667 4 C s 118 -7.829020 5 C s
95 -5.476798 4 C s 64 -4.708681 3 C s
172 4.273168 7 C s 254 -2.954431 10 C px
280 2.951535 11 C s 284 2.542603 11 C s
158 -2.364410 6 C d -2 185 -2.339370 7 C d -2
Vector 414 Occ=0.000000D+00 E= 3.678532D+00
MO Center= 3.7D-01, 2.7D+00, 2.6D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.611253 4 C pz 127 0.581055 5 C d -1
132 -0.569941 5 C d -1 51 -0.516530 2 C d -1
46 0.460289 2 C d -1 121 -0.449540 5 C pz
53 0.425167 2 C d 1 48 -0.391363 2 C d 1
105 -0.391195 4 C d -1 100 0.381616 4 C d -1
Vector 415 Occ=0.000000D+00 E= 3.694247D+00
MO Center= 1.6D-01, -3.3D-01, 4.1D-05, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 -7.657805 11 C s 199 7.103748 8 C s
145 -5.515415 6 C s 174 5.165123 7 C py
415 -4.642521 16 C s 173 3.999526 7 C px
282 3.476613 11 C py 38 -3.449727 2 C px
334 3.427277 13 C s 254 3.379208 10 C px
Vector 416 Occ=0.000000D+00 E= 3.703389D+00
MO Center= 5.7D-01, -7.2D-01, 3.3D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.592770 13 C d -1 391 0.554845 15 C pz
343 -0.531843 13 C d -1 186 -0.439723 7 C d -1
215 0.440477 8 C d 1 107 -0.436749 4 C d 1
94 -0.417916 4 C pz 402 0.409856 15 C d -1
148 -0.402129 6 C pz 260 0.383372 10 C pz
Vector 417 Occ=0.000000D+00 E= 3.717228D+00
MO Center= 4.5D-01, -1.7D-01, 3.8D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.606867 4 C pz 67 0.602574 3 C pz
175 0.558247 7 C pz 148 -0.520928 6 C pz
287 -0.498740 11 C pz 121 0.488916 5 C pz
134 0.438922 5 C d 1 107 -0.430252 4 C d 1
105 0.392347 4 C d -1 418 -0.391649 16 C pz
Vector 418 Occ=0.000000D+00 E= 3.728997D+00
MO Center= 2.6D-01, 1.1D+00, 5.7D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.570144 3 C d -1 105 -0.564894 4 C d -1
40 0.511970 2 C pz 188 -0.510798 7 C d 1
152 0.454083 6 C pz 179 -0.455313 7 C pz
418 -0.446532 16 C pz 100 0.441384 4 C d -1
183 0.430617 7 C d 1 73 -0.428440 3 C d -1
Vector 419 Occ=0.000000D+00 E= 3.737058D+00
MO Center= 1.4D-01, 7.6D-01, 3.1D-05, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 -8.725437 7 C py 37 8.524306 2 C s
64 -5.909981 3 C s 199 -5.698576 8 C s
38 4.649341 2 C px 200 -3.789579 8 C px
147 3.743335 6 C py 388 2.796095 15 C s
442 -2.459064 17 C s 253 2.343995 10 C s
Vector 420 Occ=0.000000D+00 E= 3.743859D+00
MO Center= 1.3D-01, -6.9D-01, 6.3D-05, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 7.139737 17 C s 145 6.560030 6 C s
37 -5.124846 2 C s 255 4.882313 10 C py
415 -4.294996 16 C s 173 -3.530519 7 C px
443 3.509676 17 C px 253 -3.394566 10 C s
334 3.370091 13 C s 172 -2.395546 7 C s
Vector 421 Occ=0.000000D+00 E= 3.751165D+00
MO Center= 2.4D-01, -3.2D-01, 1.2D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 -0.542408 11 C d -1 289 0.504869 11 C d -1
350 -0.495154 13 C d 1 154 0.412086 6 C d -1
458 0.409887 17 C d 1 345 0.378485 13 C d 1
159 -0.372224 6 C d -1 445 -0.354596 17 C pz
456 -0.350203 17 C d -1 186 -0.347164 7 C d -1
Vector 422 Occ=0.000000D+00 E= 3.754222D+00
MO Center= 2.1D-01, -1.2D-01, 2.3D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 4.151420 10 C s 91 3.687698 4 C s
151 3.312806 6 C py 286 3.238145 11 C py
257 3.149819 10 C s 446 3.157402 17 C s
176 -2.963354 7 C s 443 -2.964776 17 C px
118 -2.809027 5 C s 205 2.652727 8 C py
Vector 423 Occ=0.000000D+00 E= 3.755697D+00
MO Center= 2.2D-01, -1.6D+00, 5.7D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.757404 8 C d 1 267 0.751685 10 C d -1
391 -0.695513 15 C pz 256 0.673902 10 C pz
404 -0.620090 15 C d 1 202 -0.605177 8 C pz
418 0.565716 16 C pz 262 -0.551344 10 C d -1
350 0.544036 13 C d 1 431 -0.543733 16 C d 1
Vector 424 Occ=0.000000D+00 E= 3.768052D+00
MO Center= 3.8D-01, -4.0D-01, 6.5D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 8.328352 10 C py 442 6.645811 17 C s
334 -5.471257 13 C s 199 -5.394015 8 C s
282 -4.841833 11 C py 200 -4.728341 8 C px
172 4.592815 7 C s 281 3.836227 11 C px
335 3.106772 13 C px 64 2.985735 3 C s
Vector 425 Occ=0.000000D+00 E= 3.785175D+00
MO Center= 7.8D-02, -1.5D+00, 1.3D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 0.683469 16 C d -1 445 -0.633618 17 C pz
402 -0.607788 15 C d -1 269 0.598636 10 C d 1
287 -0.580930 11 C pz 213 0.549441 8 C d -1
260 0.512886 10 C pz 418 0.515039 16 C pz
424 -0.504620 16 C d -1 264 -0.451610 10 C d 1
Vector 426 Occ=0.000000D+00 E= 3.790343D+00
MO Center= 3.7D-01, 1.2D+00, 7.4D-06, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 6.378658 5 C s 145 -5.502985 6 C s
257 -5.160925 10 C s 176 4.978290 7 C s
151 -4.933416 6 C py 199 -4.648028 8 C s
286 -4.080337 11 C py 307 2.983621 12 O s
446 -2.955680 17 C s 146 -2.845009 6 C px
Vector 427 Occ=0.000000D+00 E= 3.798265D+00
MO Center= 1.9D-01, -7.3D-01, 1.1D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 4.298386 11 C s 145 -3.610508 6 C s
37 3.583716 2 C s 172 -3.397266 7 C s
173 2.906279 7 C px 253 2.886982 10 C s
281 2.676418 11 C px 388 -2.607667 15 C s
336 -2.578924 13 C py 64 2.464777 3 C s
Vector 428 Occ=0.000000D+00 E= 3.839178D+00
MO Center= 3.3D-01, -3.8D-01, -2.5D-05, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 7.163175 10 C s 415 -5.724753 16 C s
281 4.982322 11 C px 255 4.286286 10 C py
282 -4.217744 11 C py 442 3.906003 17 C s
118 3.667222 5 C s 254 3.098725 10 C px
146 -2.981120 6 C px 173 -2.873833 7 C px
Vector 429 Occ=0.000000D+00 E= 3.843268D+00
MO Center= -1.4D-01, 1.3D+00, 2.3D-05, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.408357 7 C d -1 159 -0.992737 6 C d -1
53 0.974491 2 C d 1 134 0.759049 5 C d 1
40 -0.743992 2 C pz 148 -0.739952 6 C pz
67 0.718160 3 C pz 181 -0.714337 7 C d -1
121 0.664796 5 C pz 267 -0.664651 10 C d -1
Vector 430 Occ=0.000000D+00 E= 3.852744D+00
MO Center= -1.9D-01, 3.1D-02, 2.9D-04, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 6.410478 17 C s 280 -5.186279 11 C s
255 5.060246 10 C py 145 -4.441842 6 C s
37 4.031500 2 C s 199 -3.745164 8 C s
38 2.874892 2 C px 443 2.831032 17 C px
200 -2.712712 8 C px 151 2.568853 6 C py
Vector 431 Occ=0.000000D+00 E= 3.859986D+00
MO Center= -9.7D-01, 2.5D+00, -1.2D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.841033 6 C d 1 493 -0.827341 19 H pz
188 0.812772 7 C d 1 287 0.692092 11 C pz
260 -0.603689 10 C pz 132 -0.599362 5 C d -1
152 -0.534131 6 C pz 496 0.484593 19 H pz
183 -0.463422 7 C d 1 156 -0.420790 6 C d 1
Vector 432 Occ=0.000000D+00 E= 3.866099D+00
MO Center= 5.7D-01, -3.7D-02, 8.5D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 5.867920 6 C s 388 5.668173 15 C s
64 3.577049 3 C s 172 -3.579708 7 C s
254 3.344986 10 C px 173 -3.275949 7 C px
68 -3.201632 3 C s 334 -2.859086 13 C s
91 -2.783222 4 C s 95 2.739686 4 C s
Vector 433 Occ=0.000000D+00 E= 3.887569D+00
MO Center= 7.2D-01, -2.8D-01, -1.4D-05, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.496402 7 C s 257 -4.197512 10 C s
419 4.180515 16 C s 334 3.987009 13 C s
68 -3.876117 3 C s 338 -3.721365 13 C s
388 -3.467673 15 C s 122 3.401686 5 C s
390 -2.998843 15 C py 392 -2.955663 15 C s
Vector 434 Occ=0.000000D+00 E= 3.889691D+00
MO Center= -6.8D-01, -2.0D+00, 4.9D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 1.035434 10 C d 1 296 0.864909 11 C d 1
458 -0.689169 17 C d 1 553 -0.683052 25 H pz
283 0.673202 11 C pz 152 0.655085 6 C pz
256 -0.653986 10 C pz 264 -0.577574 10 C d 1
179 -0.551162 7 C pz 267 0.535678 10 C d -1
Vector 435 Occ=0.000000D+00 E= 3.898461D+00
MO Center= -2.5D-01, -1.7D+00, 2.8D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 1.084227 10 C d -1 294 -0.865164 11 C d -1
350 -0.787875 13 C d 1 458 -0.759418 17 C d 1
404 0.683655 15 C d 1 418 -0.670746 16 C pz
283 0.612404 11 C pz 391 0.613324 15 C pz
337 -0.598976 13 C pz 431 0.581403 16 C d 1
Vector 436 Occ=0.000000D+00 E= 3.928570D+00
MO Center= 2.8D-01, -7.5D-01, 7.9D-05, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 6.363482 13 C s 280 -5.317345 11 C s
174 -5.235631 7 C py 147 4.671161 6 C py
255 -4.090990 10 C py 307 4.080341 12 O s
388 -3.092404 15 C s 172 2.917221 7 C s
281 -2.816602 11 C px 282 2.800351 11 C py
Vector 437 Occ=0.000000D+00 E= 3.943395D+00
MO Center= -1.3D+00, 2.1D+00, 1.2D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.005956 2 C d -1 188 0.998777 7 C d 1
493 0.798466 19 H pz 161 0.769237 6 C d 1
186 0.603469 7 C d -1 132 -0.558766 5 C d -1
215 -0.485280 8 C d 1 496 -0.482401 19 H pz
80 -0.470249 3 C d 1 183 -0.461071 7 C d 1
Vector 438 Occ=0.000000D+00 E= 3.948584D+00
MO Center= -2.8D-01, -6.2D-01, 9.2D-05, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 7.486695 6 C s 254 7.370926 10 C px
201 -7.253277 8 C py 173 -6.266641 7 C px
174 -5.546420 7 C py 280 -5.348749 11 C s
255 -4.817815 10 C py 257 -4.174243 10 C s
281 4.176003 11 C px 176 4.084236 7 C s
Vector 439 Occ=0.000000D+00 E= 3.983542D+00
MO Center= 6.8D-02, -3.7D-01, 2.6D-04, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 6.124648 16 C s 199 5.850293 8 C s
442 -5.835645 17 C s 280 -5.231714 11 C s
334 4.355982 13 C s 172 -4.203372 7 C s
417 3.534503 16 C py 37 -3.432586 2 C s
443 -3.102115 17 C px 388 -2.937108 15 C s
Vector 440 Occ=0.000000D+00 E= 3.986007D+00
MO Center= -8.6D-01, -2.0D+00, 3.9D-04, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
456 -1.057108 17 C d -1 269 1.037240 10 C d 1
296 0.845557 11 C d 1 553 0.739773 25 H pz
267 -0.641887 10 C d -1 431 -0.608707 16 C d 1
348 0.604410 13 C d -1 451 0.472566 17 C d -1
264 -0.460794 10 C d 1 556 -0.444394 25 H pz
Vector 441 Occ=0.000000D+00 E= 4.005386D+00
MO Center= 3.1D-01, 1.9D+00, -1.3D-05, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 9.432043 2 C s 172 -8.253777 7 C s
64 -8.117036 3 C s 118 -7.700074 5 C s
91 7.175360 4 C s 145 6.921713 6 C s
442 -4.368947 17 C s 66 4.314115 3 C py
119 4.169832 5 C px 38 4.121995 2 C px
Vector 442 Occ=0.000000D+00 E= 4.027531D+00
MO Center= 2.0D-01, -5.5D-01, 9.0D-05, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 8.705093 13 C s 253 8.321901 10 C s
442 -7.944297 17 C s 388 -6.695237 15 C s
280 -6.230160 11 C s 255 -5.877594 10 C py
415 5.510707 16 C s 282 4.770034 11 C py
172 3.968787 7 C s 174 -3.945081 7 C py
Vector 443 Occ=0.000000D+00 E= 4.046097D+00
MO Center= 5.5D-02, 1.5D+00, 7.6D-05, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 5.387552 8 C s 39 -4.366377 2 C py
173 3.619804 7 C px 253 -3.543576 10 C s
146 3.473968 6 C px 255 -2.993822 10 C py
307 -2.947727 12 O s 419 -2.788071 16 C s
280 2.736892 11 C s 95 2.703629 4 C s
Vector 444 Occ=0.000000D+00 E= 4.047616D+00
MO Center= 8.2D-01, 4.2D+00, 6.7D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.833242 21 H pz 503 0.692652 20 H pz
516 -0.675360 21 H pz 506 -0.563051 20 H pz
523 0.382600 22 H pz 260 -0.347487 10 C pz
100 -0.340883 4 C d -1 152 -0.317758 6 C pz
287 0.313871 11 C pz 73 -0.289110 3 C d -1
Vector 445 Occ=0.000000D+00 E= 4.072711D+00
MO Center= -1.2D-02, 6.3D-01, 9.3D-06, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 4.891068 6 C s 37 4.173848 2 C s
174 -3.869139 7 C py 172 -3.731513 7 C s
95 -3.264989 4 C s 255 2.815576 10 C py
442 2.813673 17 C s 199 -2.777415 8 C s
281 2.771132 11 C px 444 2.741764 17 C py
Vector 446 Occ=0.000000D+00 E= 4.087174D+00
MO Center= 5.3D-01, 3.9D+00, 4.7D-05, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
503 0.858966 20 H pz 506 -0.792276 20 H pz
523 -0.591614 22 H pz 526 0.516826 22 H pz
513 -0.443107 21 H pz 78 0.426452 3 C d -1
516 0.404698 21 H pz 67 0.376936 3 C pz
73 -0.366781 3 C d -1 129 -0.330713 5 C d 1
Vector 447 Occ=0.000000D+00 E= 4.094916D+00
MO Center= -7.4D-01, 2.5D+00, -1.2D-05, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 10.169173 7 C s 64 9.325252 3 C s
145 -8.630812 6 C s 91 -8.188196 4 C s
118 6.434616 5 C s 37 -6.299242 2 C s
173 5.063078 7 C px 146 3.970715 6 C px
119 -3.804123 5 C px 38 -3.421230 2 C px
Vector 448 Occ=0.000000D+00 E= 4.096378D+00
MO Center= 7.3D-02, -4.2D+00, 2.0D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
543 0.997290 24 H pz 546 -0.849246 24 H pz
533 0.557706 23 H pz 424 0.437164 16 C d -1
536 -0.430141 23 H pz 429 -0.423877 16 C d -1
179 -0.324033 7 C pz 418 0.310868 16 C pz
449 -0.305714 17 C pz 206 0.276182 8 C pz
Vector 449 Occ=0.000000D+00 E= 4.097421D+00
MO Center= -4.9D-01, -1.2D+00, 3.8D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 5.346171 16 C s 253 4.813742 10 C s
442 -4.500365 17 C s 388 -3.773552 15 C s
443 -3.213403 17 C px 91 3.078669 4 C s
64 -2.810071 3 C s 95 2.710103 4 C s
255 -2.655548 10 C py 254 2.538133 10 C px
Vector 450 Occ=0.000000D+00 E= 4.120353D+00
MO Center= 2.0D+00, 3.2D+00, 1.5D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
523 0.916659 22 H pz 526 -0.850649 22 H pz
513 -0.655651 21 H pz 516 0.651539 21 H pz
152 -0.607675 6 C pz 179 0.602461 7 C pz
121 0.560015 5 C pz 94 -0.495745 4 C pz
134 -0.463978 5 C d 1 44 -0.402148 2 C pz
Vector 451 Occ=0.000000D+00 E= 4.124333D+00
MO Center= 2.2D-01, -2.4D-01, 1.3D-05, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 4.312266 13 C s 118 4.216501 5 C s
173 -3.812649 7 C px 146 -3.728179 6 C px
388 -3.602355 15 C s 172 -3.142571 7 C s
415 2.665484 16 C s 91 -2.575983 4 C s
419 -2.450827 16 C s 338 2.424221 13 C s
Vector 452 Occ=0.000000D+00 E= 4.148045D+00
MO Center= 2.1D-01, -6.3D-01, 5.9D-05, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.235799 11 C px 280 -6.026579 11 C s
254 5.956920 10 C px 145 5.414014 6 C s
253 5.047175 10 C s 151 4.258046 6 C py
201 -4.165561 8 C py 173 -3.858653 7 C px
146 -3.632337 6 C px 95 -3.410206 4 C s
Vector 453 Occ=0.000000D+00 E= 4.154706D+00
MO Center= 1.2D+00, -4.1D+00, 1.3D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 1.013438 23 H pz 536 -0.925387 23 H pz
260 -0.608579 10 C pz 543 -0.578317 24 H pz
391 0.565836 15 C pz 546 0.561895 24 H pz
287 0.555946 11 C pz 341 -0.495702 13 C pz
418 -0.465394 16 C pz 449 0.452994 17 C pz
Vector 454 Occ=0.000000D+00 E= 4.175085D+00
MO Center= 3.3D-03, 2.9D-01, 9.8D-05, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 8.790410 11 C s 172 -6.722569 7 C s
253 -6.127672 10 C s 37 5.329636 2 C s
254 -4.922309 10 C px 281 -4.319575 11 C px
415 -4.211731 16 C s 388 3.636243 15 C s
335 3.247132 13 C px 334 -3.130386 13 C s
Vector 455 Occ=0.000000D+00 E= 4.181105D+00
MO Center= -1.9D-01, 1.7D-02, 6.5D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 -7.414126 11 C s 253 7.309457 10 C s
200 -5.326289 8 C px 254 4.835462 10 C px
199 -4.088709 8 C s 281 3.828898 11 C px
255 3.781829 10 C py 415 3.765300 16 C s
95 -3.463884 4 C s 388 -3.395997 15 C s
Vector 456 Occ=0.000000D+00 E= 4.202841D+00
MO Center= -3.3D-01, -6.3D-01, 1.3D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 -4.872182 17 C s 253 4.565563 10 C s
415 3.484853 16 C s 281 3.081082 11 C px
388 -2.935845 15 C s 280 -2.791342 11 C s
91 2.762455 4 C s 37 2.729082 2 C s
64 -2.655554 3 C s 417 2.666113 16 C py
Vector 457 Occ=0.000000D+00 E= 4.219275D+00
MO Center= 6.7D-02, 4.8D-01, 4.0D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 7.072733 11 C s 253 -5.393799 10 C s
334 -4.872607 13 C s 419 -4.527283 16 C s
254 -3.949659 10 C px 205 3.807938 8 C py
388 3.739062 15 C s 37 3.650777 2 C s
258 -3.493645 10 C px 415 -3.501899 16 C s
Vector 458 Occ=0.000000D+00 E= 4.242318D+00
MO Center= -2.4D-01, 7.1D-01, 1.9D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 12.757236 7 C s 145 -11.214377 6 C s
37 -6.406555 2 C s 118 6.128373 5 C s
91 -5.420447 4 C s 199 -5.061610 8 C s
64 4.719017 3 C s 253 4.668600 10 C s
442 -3.511769 17 C s 173 3.249871 7 C px
Vector 459 Occ=0.000000D+00 E= 4.252494D+00
MO Center= -7.0D-01, -1.2D+00, 4.4D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 4.197216 17 C s 199 -3.623002 8 C s
254 -2.561547 10 C px 255 2.545674 10 C py
253 -2.344935 10 C s 282 -2.292065 11 C py
334 -2.256287 13 C s 388 2.207336 15 C s
145 -2.133492 6 C s 172 2.048529 7 C s
Vector 460 Occ=0.000000D+00 E= 4.300250D+00
MO Center= 5.2D-01, -5.6D-01, 4.3D-05, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 6.161539 5 C s 145 -5.259267 6 C s
334 -4.857788 13 C s 91 -4.786645 4 C s
280 4.338577 11 C s 172 3.940219 7 C s
205 3.493396 8 C py 388 3.466912 15 C s
258 -3.268011 10 C px 95 -2.877906 4 C s
Vector 461 Occ=0.000000D+00 E= 4.327628D+00
MO Center= -1.4D-02, 3.0D-01, 1.0D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 5.104337 10 C s 442 -4.487009 17 C s
199 -4.334837 8 C s 280 -3.822064 11 C s
334 3.772290 13 C s 118 -3.580955 5 C s
205 -3.323516 8 C py 255 -2.987136 10 C py
91 2.717981 4 C s 174 -2.670656 7 C py
Vector 462 Occ=0.000000D+00 E= 4.344589D+00
MO Center= -1.1D+00, 2.2D+00, 1.7D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 6.318529 7 C s 199 -5.256535 8 C s
95 4.713157 4 C s 118 4.485796 5 C s
145 -3.694095 6 C s 69 -3.083503 3 C px
37 -2.663501 2 C s 415 -2.565099 16 C s
489 -2.525319 19 H s 14 2.485094 1 O s
Vector 463 Occ=0.000000D+00 E= 4.351087D+00
MO Center= -6.6D-01, -4.1D-01, 1.7D-04, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 12.044729 10 C s 442 -8.429119 17 C s
280 -7.471779 11 C s 172 -6.254418 7 C s
37 4.064527 2 C s 334 3.689929 13 C s
145 3.586583 6 C s 178 -3.590800 7 C py
415 3.451574 16 C s 68 -3.217400 3 C s
Vector 464 Occ=0.000000D+00 E= 4.365858D+00
MO Center= -2.8D-01, -9.6D-02, 2.1D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.546321 2 C s 307 4.216017 12 O s
281 -4.044667 11 C px 280 -2.802604 11 C s
254 -2.701831 10 C px 334 2.636497 13 C s
286 -2.331412 11 C py 469 -2.162896 18 O s
444 -2.146578 17 C py 64 -2.030060 3 C s
Vector 465 Occ=0.000000D+00 E= 4.389886D+00
MO Center= 2.2D-01, -2.0D-01, 3.2D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.675290 3 C s 415 -4.496702 16 C s
118 4.150600 5 C s 37 -3.454482 2 C s
91 -3.320160 4 C s 95 3.303523 4 C s
145 -2.874557 6 C s 147 -2.884099 6 C py
420 -2.814798 16 C px 120 -2.676023 5 C py
Vector 466 Occ=0.000000D+00 E= 4.400474D+00
MO Center= -3.4D-01, 4.8D-01, 1.8D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -3.693806 3 C s 95 3.623381 4 C s
64 3.445356 3 C s 122 3.031586 5 C s
120 -3.002030 5 C py 199 2.639601 8 C s
258 2.587358 10 C px 146 -2.529465 6 C px
174 2.356632 7 C py 145 -2.287550 6 C s
Vector 467 Occ=0.000000D+00 E= 4.422847D+00
MO Center= -4.6D-02, 1.7D+00, 1.5D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 6.934073 10 C s 118 -6.102160 5 C s
37 5.296434 2 C s 64 -4.865896 3 C s
91 4.842478 4 C s 442 -4.507987 17 C s
145 4.172756 6 C s 39 4.082031 2 C py
120 -3.991391 5 C py 65 3.653209 3 C px
Vector 468 Occ=0.000000D+00 E= 4.442247D+00
MO Center= 1.2D-01, -9.1D-01, 1.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.721336 6 C px 173 3.123678 7 C px
174 -2.678591 7 C py 254 -2.467286 10 C px
37 2.360376 2 C s 39 -2.274863 2 C py
201 2.142736 8 C py 336 -2.153399 13 C py
95 -2.125387 4 C s 199 -2.106167 8 C s
Vector 469 Occ=0.000000D+00 E= 4.463519D+00
MO Center= 3.8D-01, 1.6D+00, 1.5D-05, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 5.810951 5 C s 39 -5.241177 2 C py
145 -5.225398 6 C s 68 4.681413 3 C s
172 -4.470634 7 C s 37 4.300387 2 C s
173 4.133889 7 C px 177 3.819593 7 C px
122 -3.572617 5 C s 253 3.492225 10 C s
Vector 470 Occ=0.000000D+00 E= 4.483809D+00
MO Center= 2.8D-01, -1.6D+00, 1.2D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 -5.380027 16 C px 91 5.342760 4 C s
444 4.619603 17 C py 172 -4.309317 7 C s
336 -4.205179 13 C py 389 -4.103898 15 C px
118 -3.469810 5 C s 254 3.233246 10 C px
281 3.240549 11 C px 95 -3.157607 4 C s
Vector 471 Occ=0.000000D+00 E= 4.493945D+00
MO Center= 1.4D-01, -7.3D-01, 1.9D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 6.430404 16 C s 174 6.160169 7 C py
91 -5.834156 4 C s 444 5.643911 17 C py
39 5.310889 2 C py 95 5.326571 4 C s
37 -5.226399 2 C s 254 5.091783 10 C px
64 4.754850 3 C s 65 3.998619 3 C px
Vector 472 Occ=0.000000D+00 E= 4.505557D+00
MO Center= 3.5D-01, 6.0D-01, 1.6D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 6.610261 7 C px 146 6.054565 6 C px
120 5.407257 5 C py 281 -5.320761 11 C px
254 -5.230308 10 C px 255 -5.220152 10 C py
444 -5.061892 17 C py 39 -4.997290 2 C py
280 4.666133 11 C s 442 -4.590939 17 C s
Vector 473 Occ=0.000000D+00 E= 4.526798D+00
MO Center= 2.1D-02, -1.0D+00, 2.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 4.839514 17 C s 173 4.670210 7 C px
146 4.614367 6 C px 388 4.170963 15 C s
255 4.020485 10 C py 200 -3.981203 8 C px
444 3.916445 17 C py 174 -3.338869 7 C py
120 3.271473 5 C py 415 -3.215521 16 C s
Vector 474 Occ=0.000000D+00 E= 4.616500D+00
MO Center= 5.4D-01, -2.2D-01, 1.4D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 4.897491 15 C s 95 4.450958 4 C s
91 -3.405139 4 C s 185 -3.387513 7 C d -2
416 -2.622555 16 C px 149 -2.413752 6 C s
415 -2.421531 16 C s 54 2.369509 2 C d 2
150 -2.311751 6 C px 158 -2.293215 6 C d -2
Vector 475 Occ=0.000000D+00 E= 4.681989D+00
MO Center= 2.9D-01, 1.6D+00, -2.8D-05, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 4.947750 11 C s 415 -3.555619 16 C s
508 3.367909 21 H s 388 3.335648 15 C s
172 -3.190533 7 C s 37 3.155194 2 C s
145 3.033826 6 C s 253 -2.870709 10 C s
104 -2.769764 4 C d -2 254 -2.497414 10 C px
Vector 476 Occ=0.000000D+00 E= 4.703338D+00
MO Center= 4.1D-01, -1.3D+00, 7.4D-05, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 3.989363 6 C s 173 -3.760524 7 C px
146 -3.710146 6 C px 172 -3.460123 7 C s
280 2.844083 11 C s 415 -2.578143 16 C s
151 2.457135 6 C py 91 2.422414 4 C s
286 2.419061 11 C py 351 2.289051 13 C d 2
Vector 477 Occ=0.000000D+00 E= 4.821499D+00
MO Center= 5.7D-01, 9.3D-01, 4.9D-05, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 3.854364 10 C s 388 -3.819041 15 C s
307 -2.555013 12 O s 91 -2.435427 4 C s
95 2.446533 4 C s 151 -2.294900 6 C py
280 -2.290564 11 C s 172 2.240696 7 C s
281 2.139537 11 C px 97 -2.023744 4 C py
Vector 478 Occ=0.000000D+00 E= 4.859171D+00
MO Center= 1.9D-02, 2.1D+00, -6.0D-06, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.428631 3 C s 118 -3.254649 5 C s
498 -2.803196 20 H s 151 2.667381 6 C py
253 2.581206 10 C s 280 -2.371209 11 C s
286 2.187029 11 C py 257 2.092916 10 C s
178 2.053548 7 C py 176 -1.987443 7 C s
Vector 479 Occ=0.000000D+00 E= 4.895293D+00
MO Center= 1.8D-02, -1.9D+00, 1.7D-04, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 4.216582 16 C s 538 -3.144599 24 H s
307 2.864296 12 O s 432 -2.188604 16 C d 2
176 1.962381 7 C s 428 1.872245 16 C d -2
419 1.837020 16 C s 266 -1.826869 10 C d -2
95 1.805038 4 C s 443 -1.742595 17 C px
Vector 480 Occ=0.000000D+00 E= 4.955488D+00
MO Center= 6.9D-01, 5.9D-01, 6.0D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 5.630847 11 C py 257 4.853971 10 C s
176 -4.814509 7 C s 95 4.319029 4 C s
149 -4.237543 6 C s 151 4.135124 6 C py
41 -3.761718 2 C s 205 2.782620 8 C py
177 2.748551 7 C px 43 -2.707785 2 C py
Vector 481 Occ=0.000000D+00 E= 5.087689D+00
MO Center= 5.7D-01, -1.7D+00, 1.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 2.709001 7 C s 419 2.404773 16 C s
286 -2.387368 11 C py 199 2.209167 8 C s
393 2.018685 15 C px 95 1.997828 4 C s
340 1.978164 13 C py 284 -1.921194 11 C s
338 -1.887144 13 C s 37 -1.857334 2 C s
Vector 482 Occ=0.000000D+00 E= 5.141221D+00
MO Center= -1.7D+00, 2.2D+00, -3.5D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.421067 1 O pz 5 -1.134712 1 O pz
44 -1.123674 2 C pz 13 -1.032049 1 O pz
179 0.784684 7 C pz 306 -0.695321 12 O pz
17 0.612856 1 O pz 310 0.571879 12 O pz
302 0.551581 12 O pz 71 0.507189 3 C pz
Vector 483 Occ=0.000000D+00 E= 5.159937D+00
MO Center= 8.1D-01, 6.3D-01, -2.5D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 1.421831 12 O pz 302 -1.118660 12 O pz
179 1.111880 7 C pz 310 -1.094582 12 O pz
152 -0.895372 6 C pz 44 -0.751325 2 C pz
9 0.716770 1 O pz 314 0.679116 12 O pz
5 -0.568340 1 O pz 287 -0.513724 11 C pz
Vector 484 Occ=0.000000D+00 E= 5.180051D+00
MO Center= 5.1D-01, 3.5D+00, -9.8D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.792105 3 C s 70 1.766137 3 C py
115 1.739151 5 C px 69 -1.669591 3 C px
95 1.565269 4 C s 145 -1.563413 6 C s
123 -1.529057 5 C px 61 1.410076 3 C px
88 1.395426 4 C px 500 -1.381463 20 H s
Vector 485 Occ=0.000000D+00 E= 5.182952D+00
MO Center= -2.2D+00, -2.6D+00, 6.0D-04, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
468 1.559360 18 O pz 449 -1.294388 17 C pz
464 -1.245326 18 O pz 260 1.204230 10 C pz
472 -1.122050 18 O pz 476 0.652159 18 O pz
422 0.572957 16 C pz 287 -0.396283 11 C pz
445 0.390155 17 C pz 256 -0.362002 10 C pz
Vector 486 Occ=0.000000D+00 E= 5.192893D+00
MO Center= 6.1D-01, 3.5D-01, 1.7D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 2.218285 10 C px 91 -1.869032 4 C s
393 1.778783 15 C px 340 1.762567 13 C py
149 -1.719311 6 C s 170 1.616545 7 C py
444 1.615336 17 C py 281 1.601466 11 C px
197 1.577213 8 C py 280 -1.581879 11 C s
Vector 487 Occ=0.000000D+00 E= 5.233794D+00
MO Center= -2.4D+00, 5.3D-02, 1.4D-04, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.601046 9 O pz 221 -1.274851 9 O pz
206 -1.110396 8 C pz 229 -1.108807 9 O pz
233 0.745047 9 O pz 179 0.564959 7 C pz
260 0.442880 10 C pz 202 0.382831 8 C pz
175 -0.270789 7 C pz 256 -0.271296 10 C pz
Vector 488 Occ=0.000000D+00 E= 5.234448D+00
MO Center= 1.3D+00, 1.6D+00, 8.2D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 4.540875 4 C s 118 4.080307 5 C s
91 -3.670920 4 C s 64 2.576647 3 C s
147 -2.005012 6 C py 392 1.817017 15 C s
420 -1.805475 16 C px 393 -1.771704 15 C px
151 -1.692142 6 C py 43 -1.586330 2 C py
Vector 489 Occ=0.000000D+00 E= 5.253004D+00
MO Center= 5.2D-01, -2.4D+00, 1.8D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 2.971482 5 C s 176 2.409835 7 C s
257 -2.267698 10 C s 415 -2.221581 16 C s
91 -1.912855 4 C s 388 1.885886 15 C s
64 1.758358 3 C s 147 -1.718017 6 C py
421 1.634147 16 C py 338 -1.582042 13 C s
Vector 490 Occ=0.000000D+00 E= 5.298119D+00
MO Center= 3.0D+00, -1.9D+00, -3.4D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
341 1.572571 13 C pz 360 -1.561812 14 O pz
287 -1.414680 11 C pz 356 1.244597 14 O pz
364 1.081643 14 O pz 260 0.916479 10 C pz
395 -0.823685 15 C pz 368 -0.760091 14 O pz
449 -0.652104 17 C pz 422 0.557731 16 C pz
Vector 491 Occ=0.000000D+00 E= 5.351694D+00
MO Center= 4.9D-01, -1.2D+00, 7.8D-05, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 2.729836 17 C py 266 -2.050115 10 C d -2
412 -2.049977 16 C px 385 -1.769253 15 C px
251 1.746261 10 C py 332 -1.553978 13 C py
293 -1.513823 11 C d -2 116 1.501058 5 C py
455 1.412585 17 C d -2 282 1.387911 11 C py
Vector 492 Occ=0.000000D+00 E= 5.395251D+00
MO Center= 6.5D-02, 1.6D+00, 1.1D-05, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.834850 2 C py 116 -2.311355 5 C py
185 -2.059896 7 C d -2 61 2.048064 3 C px
201 1.996459 8 C py 88 1.976089 4 C px
170 1.824411 7 C py 440 1.711912 17 C py
158 -1.625316 6 C d -2 50 1.492534 2 C d -2
Vector 493 Occ=0.000000D+00 E= 5.564511D+00
MO Center= 1.1D+00, -1.2D+00, -1.4D-04, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 3.799666 10 C py 145 -3.391618 6 C s
282 -3.322155 11 C py 419 2.983076 16 C s
336 -2.912122 13 C py 118 2.845423 5 C s
280 2.851066 11 C s 338 -2.815315 13 C s
201 2.778170 8 C py 199 -2.664126 8 C s
Vector 494 Occ=0.000000D+00 E= 5.662881D+00
MO Center= -7.9D-01, 1.9D-01, -5.2D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 5.847062 7 C px 201 5.807888 8 C py
254 -5.258737 10 C px 146 4.485315 6 C px
280 4.015953 11 C s 281 -4.006440 11 C px
145 -3.497882 6 C s 336 2.605920 13 C py
189 2.486851 7 C d 2 174 2.331880 7 C py
Vector 495 Occ=0.000000D+00 E= 5.752997D+00
MO Center= -1.4D+00, 2.8D-01, -2.3D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 6.467097 4 C s 281 -3.884887 11 C px
254 -3.860836 10 C px 43 -3.690111 2 C py
444 -3.068613 17 C py 336 2.949183 13 C py
174 2.863088 7 C py 420 -2.843044 16 C px
393 -2.808987 15 C px 37 -2.749665 2 C s
Vector 496 Occ=0.000000D+00 E= 5.794644D+00
MO Center= 8.6D-01, -6.2D-02, -1.4D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.402398 11 C px 254 3.327375 10 C px
307 -3.232690 12 O s 336 -2.858018 13 C py
253 2.159993 10 C s 95 2.102653 4 C s
146 2.089394 6 C px 444 2.048199 17 C py
270 1.680947 10 C d 2 297 -1.671841 11 C d 2
Vector 497 Occ=0.000000D+00 E= 5.813580D+00
MO Center= -2.2D+00, -7.7D-01, 2.3D-04, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
469 2.704046 18 O s 255 -2.342506 10 C py
442 -2.217600 17 C s 10 -1.965633 1 O s
232 -1.721833 9 O py 16 -1.710847 1 O py
475 -1.669037 18 O py 286 -1.616804 11 C py
259 -1.539846 10 C py 37 1.472447 2 C s
Vector 498 Occ=0.000000D+00 E= 6.192533D+00
MO Center= 1.7D+00, -1.4D+00, -1.7D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 3.462940 14 O s 286 -2.424339 11 C py
95 -2.124378 4 C s 331 -1.956548 13 C px
358 -1.662507 14 O px 254 1.617572 10 C px
149 1.563274 6 C s 351 -1.524878 13 C d 2
281 1.515870 11 C px 307 -1.517355 12 O s
Vector 499 Occ=0.000000D+00 E= 6.277198D+00
MO Center= -2.1D+00, 5.1D-01, 5.2D-05, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 2.658028 4 C s 226 -2.606317 9 O s
199 2.452306 8 C s 196 -1.856111 8 C px
43 -1.792015 2 C py 281 -1.466755 11 C px
223 -1.328051 9 O px 253 -1.263360 10 C s
448 1.250727 17 C py 203 -1.227578 8 C s
Vector 500 Occ=0.000000D+00 E= 6.293447D+00
MO Center= -1.1D+00, 4.1D-01, -5.6D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.664511 9 O s 173 -2.307805 7 C px
37 -2.250600 2 C s 54 2.205951 2 C d 2
39 2.004141 2 C py 185 -1.912316 7 C d -2
176 -1.864634 7 C s 361 -1.869452 14 O s
254 1.847613 10 C px 200 1.755919 8 C px
Vector 501 Occ=0.000000D+00 E= 6.312113D+00
MO Center= -1.6D+00, -1.4D+00, 3.1D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 3.986150 9 O s 442 -3.941849 17 C s
255 -3.469743 10 C py 200 3.041605 8 C px
459 2.570575 17 C d 2 444 -2.427837 17 C py
266 2.351577 10 C d -2 196 2.213634 8 C px
254 -2.034905 10 C px 361 2.034842 14 O s
Vector 502 Occ=0.000000D+00 E= 6.374017D+00
MO Center= 9.0D-01, 2.2D-01, -1.8D-04, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 -3.156473 7 C py 37 2.914525 2 C s
118 -2.740575 5 C s 255 -2.551460 10 C py
147 2.294088 6 C py 442 -2.130350 17 C s
39 -2.037097 2 C py 172 -1.987194 7 C s
282 1.975786 11 C py 173 1.886060 7 C px
Vector 503 Occ=0.000000D+00 E= 6.967583D+00
MO Center= -2.4D+00, 7.3D-02, 1.1D-04, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 1.107938 9 O d -1 240 -0.583187 9 O d -1
179 0.429484 7 C pz 260 -0.428671 10 C pz
213 0.307025 8 C d -1 449 0.307742 17 C pz
44 -0.301263 2 C pz 287 0.238672 11 C pz
152 -0.227454 6 C pz 316 -0.152229 12 O d -1
Vector 504 Occ=0.000000D+00 E= 6.993698D+00
MO Center= -2.3D+00, 2.6D+00, -3.6D-04, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.112285 1 O d -1 24 -0.682799 1 O d -1
51 0.300980 2 C d -1 496 0.255826 19 H pz
318 -0.242424 12 O d 1 13 -0.208065 1 O pz
179 -0.190840 7 C pz 323 0.144706 12 O d 1
80 -0.139557 3 C d 1 44 0.122596 2 C pz
Vector 505 Occ=0.000000D+00 E= 7.023192D+00
MO Center= 9.1D-01, -2.2D+00, 3.1D-05, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 0.855152 14 O d -1 478 0.715672 18 O d -1
375 -0.441105 14 O d -1 483 -0.432794 18 O d -1
348 0.220804 13 C d -1 556 -0.168420 25 H pz
456 0.143553 17 C d -1 372 0.129554 14 O d 1
472 0.127792 18 O pz 260 0.125797 10 C pz
Vector 506 Occ=0.000000D+00 E= 7.036071D+00
MO Center= 4.0D-01, -1.7D+00, 7.4D-05, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 -0.733997 18 O d -1 370 0.667393 14 O d -1
318 -0.529308 12 O d 1 483 0.450523 18 O d -1
375 -0.350355 14 O d -1 323 0.334502 12 O d 1
348 0.209890 13 C d -1 456 -0.207186 17 C d -1
310 0.198888 12 O pz 159 0.190806 6 C d -1
Vector 507 Occ=0.000000D+00 E= 7.054274D+00
MO Center= -2.4D+00, 2.5D+00, -3.5D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.123664 1 O d 1 26 -0.746894 1 O d 1
53 -0.439433 2 C d 1 13 0.344050 1 O pz
186 -0.162308 7 C d -1 179 0.159900 7 C pz
316 0.151038 12 O d -1 188 0.147279 7 C d 1
78 0.145457 3 C d -1 260 0.139025 10 C pz
Vector 508 Occ=0.000000D+00 E= 7.063012D+00
MO Center= 8.2D-01, -3.8D-01, -1.0D-04, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 0.936540 12 O d 1 323 -0.611078 12 O d 1
478 -0.460399 18 O d -1 310 -0.380434 12 O pz
294 0.299884 11 C d -1 483 0.290922 18 O d -1
159 -0.280741 6 C d -1 370 0.250239 14 O d -1
372 0.236065 14 O d 1 267 -0.221850 10 C d -1
Vector 509 Occ=0.000000D+00 E= 7.078527D+00
MO Center= -2.4D+00, 8.4D-02, 1.1D-04, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 2.855594 4 C s 199 -2.769264 8 C s
200 -2.392092 8 C px 37 2.335501 2 C s
253 2.318360 10 C s 442 1.922351 17 C s
174 -1.895155 7 C py 255 1.751406 10 C py
172 1.718994 7 C s 226 -1.448891 9 O s
Vector 510 Occ=0.000000D+00 E= 7.088968D+00
MO Center= -2.2D+00, -2.5D+00, 6.0D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
480 1.122592 18 O d 1 485 -0.734639 18 O d 1
458 -0.427112 17 C d 1 472 0.332041 18 O pz
316 -0.183487 12 O d -1 260 0.157535 10 C pz
478 -0.156533 18 O d -1 269 0.150782 10 C d 1
429 -0.147820 16 C d -1 267 0.134881 10 C d -1
Vector 511 Occ=0.000000D+00 E= 7.130592D+00
MO Center= 3.1D+00, -1.9D+00, -3.6D-04, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 5.514600 11 C s 253 -4.017058 10 C s
388 3.795111 15 C s 254 -3.391373 10 C px
415 -3.168783 16 C s 281 -2.802612 11 C px
335 2.457809 13 C px 361 -1.937282 14 O s
443 1.749249 17 C px 334 -1.615870 13 C s
Vector 512 Occ=0.000000D+00 E= 7.177463D+00
MO Center= 1.6D+00, -1.2D-01, -2.2D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 1.041005 12 O d -1 321 -0.779865 12 O d -1
372 -0.376672 14 O d 1 161 -0.363350 6 C d 1
296 0.323103 11 C d 1 269 0.248332 10 C d 1
188 -0.246896 7 C d 1 377 0.237972 14 O d 1
159 -0.232883 6 C d -1 213 0.216405 8 C d -1
Vector 513 Occ=0.000000D+00 E= 7.218007D+00
MO Center= -2.3D+00, 3.9D-02, 1.0D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 1.133733 9 O d 1 242 -0.841880 9 O d 1
215 -0.616380 8 C d 1 229 0.532281 9 O pz
186 0.296129 7 C d -1 267 -0.297032 10 C d -1
318 0.196339 12 O d 1 198 -0.183490 8 C pz
269 0.173013 10 C d 1 456 -0.168822 17 C d -1
Vector 514 Occ=0.000000D+00 E= 7.252121D+00
MO Center= 1.6D+00, 1.3D-01, -2.3D-04, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 6.536182 6 C s 280 5.458022 11 C s
172 -4.675310 7 C s 253 -3.919036 10 C s
173 -2.561242 7 C px 146 -2.342905 6 C px
118 -2.101921 5 C s 91 1.970272 4 C s
254 -1.864902 10 C px 307 -1.694476 12 O s
Vector 515 Occ=0.000000D+00 E= 7.280231D+00
MO Center= -2.4D+00, 2.6D+00, -3.5D-04, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.845440 2 C s 172 -4.017273 7 C s
64 -3.769023 3 C s 10 -3.673039 1 O s
118 -2.418782 5 C s 145 2.142279 6 C s
91 2.104476 4 C s 95 2.113472 4 C s
205 1.807475 8 C py 488 1.625534 19 H s
Vector 516 Occ=0.000000D+00 E= 7.282781D+00
MO Center= 2.9D+00, -1.7D+00, -3.3D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 1.064960 14 O d 1 377 -0.780217 14 O d 1
350 -0.568130 13 C d 1 364 -0.469775 14 O pz
316 0.415100 12 O d -1 321 -0.349896 12 O d -1
294 -0.305926 11 C d -1 296 0.229924 11 C d 1
267 0.191771 10 C d -1 333 0.182839 13 C pz
Vector 517 Occ=0.000000D+00 E= 7.322070D+00
MO Center= -2.2D+00, -2.5D+00, 5.9D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 6.458426 17 C s 469 -3.547210 18 O s
253 -3.427799 10 C s 415 -3.298303 16 C s
205 -1.835047 8 C py 548 1.625670 25 H s
470 -1.616734 18 O px 37 -1.561770 2 C s
419 1.528252 16 C s 473 -1.449770 18 O s
Vector 518 Occ=0.000000D+00 E= 7.415699D+00
MO Center= -2.4D+00, 4.3D-01, 4.2D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 5.374605 8 C s 226 -3.027308 9 O s
227 -1.981041 9 O px 230 -1.936263 9 O s
253 -1.578604 10 C s 172 -1.509690 7 C s
442 -1.279043 17 C s 37 -1.121642 2 C s
216 1.057097 8 C d 2 255 -1.034034 10 C py
Vector 519 Occ=0.000000D+00 E= 7.437749D+00
MO Center= -2.2D+00, 1.1D+00, -1.1D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.172107 8 C s 174 1.374835 7 C py
95 -1.328750 4 C s 50 1.280926 2 C d -2
173 1.223705 7 C px 12 1.072730 1 O py
14 -1.013553 1 O s 226 -0.942606 9 O s
18 -0.929305 1 O d -2 38 -0.907260 2 C px
Vector 520 Occ=0.000000D+00 E= 7.456722D+00
MO Center= -1.0D+00, -1.2D+00, 1.6D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 3.612275 8 C s 255 -1.612379 10 C py
172 -1.595135 7 C s 95 -1.409076 4 C s
254 1.257217 10 C px 334 1.238528 13 C s
253 -1.178510 10 C s 145 1.130901 6 C s
392 -1.047063 15 C s 455 -0.970020 17 C d -2
Vector 521 Occ=0.000000D+00 E= 7.495517D+00
MO Center= 1.7D+00, -1.5D+00, -2.3D-04, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 6.222850 13 C s 442 -3.181283 17 C s
361 -3.095525 14 O s 388 -2.131148 15 C s
255 -1.961262 10 C py 415 1.960506 16 C s
362 1.942364 14 O px 365 -1.569452 14 O s
281 -1.300210 11 C px 280 -1.258725 11 C s
Vector 522 Occ=0.000000D+00 E= 7.500555D+00
MO Center= -9.9D-01, -6.8D-01, 4.3D-05, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 2.982862 13 C s 173 -1.991736 7 C px
95 1.503031 4 C s 212 1.503127 8 C d -2
361 -1.471849 14 O s 145 1.269825 6 C s
254 1.215169 10 C px 286 1.196634 11 C py
41 -1.165324 2 C s 201 -1.144884 8 C py
Vector 523 Occ=0.000000D+00 E= 7.520266D+00
MO Center= 1.5D+00, -1.8D+00, -1.3D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 1.929382 6 C s 151 -1.688022 6 C py
340 -1.532497 13 C py 420 -1.527244 16 C px
347 1.428649 13 C d -2 419 -1.339105 16 C s
446 -1.344344 17 C s 393 -1.247137 15 C px
338 1.171501 13 C s 334 -1.090057 13 C s
Vector 524 Occ=0.000000D+00 E= 7.616331D+00
MO Center= -2.4D+00, 2.6D+00, -3.5D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
488 -2.350187 19 H s 64 2.315537 3 C s
39 -2.073599 2 C py 145 -1.943420 6 C s
12 1.890484 1 O py 38 -1.767902 2 C px
419 1.771236 16 C s 14 -1.708655 1 O s
338 -1.677767 13 C s 11 -1.654288 1 O px
Vector 525 Occ=0.000000D+00 E= 7.660060D+00
MO Center= -2.2D+00, -2.5D+00, 6.0D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.077227 4 C s 280 2.532001 11 C s
254 -2.298415 10 C px 548 2.264785 25 H s
415 -2.239855 16 C s 444 -2.026025 17 C py
443 1.994574 17 C px 471 1.972089 18 O py
420 -1.853068 16 C px 473 1.816423 18 O s
Vector 526 Occ=0.000000D+00 E= 7.731970D+00
MO Center= 1.5D+00, 1.1D-01, -2.1D-04, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 4.215034 11 C s 253 -3.478391 10 C s
254 -3.366642 10 C px 281 -3.289313 11 C px
145 3.164037 6 C s 307 -2.535570 12 O s
309 -1.670334 12 O py 158 -1.543209 6 C d -2
297 1.506808 11 C d 2 185 -1.399982 7 C d -2
Vector 527 Occ=0.000000D+00 E= 7.783993D+00
MO Center= 1.6D+00, 8.4D-02, -2.3D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 4.272601 6 C px 281 -4.159410 11 C px
173 3.964394 7 C px 309 -3.714282 12 O py
254 -3.586915 10 C px 201 2.873489 8 C py
172 2.766571 7 C s 145 -2.185536 6 C s
282 -2.120155 11 C py 253 -1.929221 10 C s
Vector 528 Occ=0.000000D+00 E= 2.377162D+01
MO Center= 4.4D-01, 1.3D+00, 1.4D-05, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.062644 8 C s 253 -1.546498 10 C s
172 -1.522195 7 C s 340 1.020934 13 C py
338 -0.989100 13 C s 419 0.931263 16 C s
83 -0.904866 4 C s 122 -0.878942 5 C s
393 0.846633 15 C px 82 0.831650 4 C s
Vector 529 Occ=0.000000D+00 E= 2.393796D+01
MO Center= 3.0D-01, -1.0D+00, 1.3D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -1.943743 11 C py 176 1.923459 7 C s
257 -1.727645 10 C s 151 -1.617015 6 C py
41 1.485443 2 C s 338 -1.101880 13 C s
380 -1.015320 15 C s 254 0.994714 10 C px
149 0.987773 6 C s 446 -0.961215 17 C s
Vector 530 Occ=0.000000D+00 E= 2.410020D+01
MO Center= -3.7D-01, 8.3D-01, -8.4D-06, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 1.331306 8 C px 164 -1.138713 7 C s
255 -1.096178 10 C py 191 1.050974 8 C s
163 1.034593 7 C s 226 0.999417 9 O s
442 -1.000254 17 C s 190 -0.951843 8 C s
29 0.817614 2 C s 174 0.815337 7 C py
Vector 531 Occ=0.000000D+00 E= 2.414061D+01
MO Center= 4.2D-01, 2.8D+00, -1.1D-05, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.469947 3 C s 55 -1.332959 3 C s
145 1.165267 6 C s 110 -1.111968 5 C s
109 1.008319 5 C s 137 0.980435 6 C s
136 -0.886775 6 C s 254 0.855436 10 C px
173 -0.798876 7 C px 281 0.753534 11 C px
Vector 532 Occ=0.000000D+00 E= 2.416941D+01
MO Center= 1.2D-01, -2.3D-01, 9.4D-05, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.107777 2 C s 176 1.053021 7 C s
257 -1.008983 10 C s 434 -0.989232 17 C s
83 -0.949821 4 C s 245 0.940424 10 C s
380 0.899955 15 C s 433 0.895243 17 C s
29 0.864289 2 C s 82 0.859799 4 C s
Vector 533 Occ=0.000000D+00 E= 2.419063D+01
MO Center= 9.4D-01, -1.6D+00, -7.4D-07, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 1.582706 11 C s 326 -1.435904 13 C s
325 1.299090 13 C s 272 1.142880 11 C s
271 -1.033448 11 C s 254 -0.939131 10 C px
335 0.844981 13 C px 253 -0.780460 10 C s
407 0.770029 16 C s 434 -0.746950 17 C s
Vector 534 Occ=0.000000D+00 E= 2.421539D+01
MO Center= 6.5D-01, 1.4D+00, 4.7D-05, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.173097 4 C s 83 1.052651 4 C s
110 -1.029993 5 C s 82 -0.951815 4 C s
109 0.932106 5 C s 56 -0.754379 3 C s
173 -0.748908 7 C px 137 0.738457 6 C s
253 0.729890 10 C s 119 0.714158 5 C px
Vector 535 Occ=0.000000D+00 E= 2.425409D+01
MO Center= 4.1D-01, -1.7D+00, 1.1D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
380 1.208223 15 C s 407 -1.153410 16 C s
379 -1.093393 15 C s 406 1.043186 16 C s
335 0.932075 13 C px 282 -0.887592 11 C py
255 0.805718 10 C py 443 0.793546 17 C px
174 0.783307 7 C py 245 -0.772644 10 C s
Vector 536 Occ=0.000000D+00 E= 2.427857D+01
MO Center= 1.2D-01, 1.7D-01, 5.8D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 1.783991 8 C s 164 -1.080026 7 C s
407 1.008262 16 C s 163 0.972415 7 C s
172 -0.960670 7 C s 255 -0.916523 10 C py
406 -0.909996 16 C s 83 0.815338 4 C s
82 -0.733728 4 C s 56 0.727611 3 C s
Vector 537 Occ=0.000000D+00 E= 2.435167D+01
MO Center= 1.3D-01, 1.7D+00, -3.5D-05, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.360122 2 C s 28 -1.217482 2 C s
110 -1.168327 5 C s 109 1.049335 5 C s
33 -0.908960 2 C s 281 -0.881065 11 C px
137 -0.872486 6 C s 136 0.781283 6 C s
114 0.749108 5 C s 95 -0.719668 4 C s
Vector 538 Occ=0.000000D+00 E= 2.440147D+01
MO Center= 2.3D-01, -1.2D+00, 8.2D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 1.164219 17 C s 176 1.097349 7 C s
245 1.098582 10 C s 326 -1.078521 13 C s
257 -1.044610 10 C s 433 -1.042441 17 C s
244 -0.985148 10 C s 325 0.966664 13 C s
205 -0.924042 8 C py 438 -0.778010 17 C s
Vector 539 Occ=0.000000D+00 E= 2.443633D+01
MO Center= 2.6D-01, -2.7D-01, -3.0D-05, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.487029 4 C s 272 1.323623 11 C s
280 1.240599 11 C s 271 -1.183603 11 C s
174 -1.054198 7 C py 146 1.021128 6 C px
191 -0.999722 8 C s 205 -1.003059 8 C py
254 -0.986907 10 C px 164 -0.939651 7 C s
Vector 540 Occ=0.000000D+00 E= 2.447998D+01
MO Center= -3.6D-01, -4.4D-01, 3.8D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 1.558314 8 C s 190 -1.388547 8 C s
255 -1.281640 10 C py 145 -1.145421 6 C s
281 -1.085303 11 C px 195 -1.057038 8 C s
266 -0.956674 10 C d -2 442 -0.957999 17 C s
307 0.821836 12 O s 326 0.808521 13 C s
Vector 541 Occ=0.000000D+00 E= 5.014940D+01
MO Center= -2.4D+00, 2.7D+00, -3.7D-04, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -2.340967 1 O s 1 2.236303 1 O s
38 -1.456331 2 C px 145 -1.247040 6 C s
10 -1.179745 1 O s 173 1.077317 7 C px
64 1.015150 3 C s 91 -0.990703 4 C s
174 0.932615 7 C py 199 0.740401 8 C s
Vector 542 Occ=0.000000D+00 E= 5.018643D+01
MO Center= -2.2D+00, -2.5D+00, 5.8D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
461 -2.271886 18 O s 460 2.170627 18 O s
443 -1.396034 17 C px 469 -1.140944 18 O s
280 -1.080281 11 C s 255 -0.954630 10 C py
415 0.928628 16 C s 254 0.915010 10 C px
388 -0.875435 15 C s 199 0.752013 8 C s
Vector 543 Occ=0.000000D+00 E= 5.021783D+01
MO Center= 4.8D-01, -1.5D-02, -1.2D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 -1.938122 12 O s 298 1.848422 12 O s
199 1.550394 8 C s 307 -1.323072 12 O s
218 -1.167946 9 O s 217 1.116480 9 O s
311 -1.056708 12 O s 254 0.872610 10 C px
147 -0.853104 6 C py 281 0.698219 11 C px
Vector 544 Occ=0.000000D+00 E= 5.030004D+01
MO Center= 9.2D-01, -1.1D+00, -1.6D-04, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 1.822251 11 C s 353 -1.756303 14 O s
352 1.678394 14 O s 253 -1.600200 10 C s
200 1.427544 8 C px 218 1.415287 9 O s
217 -1.350293 9 O s 335 1.162016 13 C px
174 1.098820 7 C py 388 1.027552 15 C s
Vector 545 Occ=0.000000D+00 E= 5.031682D+01
MO Center= 8.0D-01, -7.2D-01, -1.6D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 1.487855 14 O s 352 -1.421310 14 O s
218 1.397283 9 O s 217 -1.332619 9 O s
200 1.315976 8 C px 255 -1.296095 10 C py
145 1.188519 6 C s 299 -1.172379 12 O s
298 1.115554 12 O s 282 1.062421 11 C py
center of mass
--------------
x = 0.00015049 y = -0.02389389 z = 0.00003633
moments of inertia (a.u.)
------------------
4982.830086945381 442.193960404843 0.162844578946
442.193960404843 2498.371488536704 0.221381472893
0.162844578946 0.221381472893 7481.201446187481
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -1.611137 -0.718343 -0.718343 -0.174451
1 0 1 0 2.541332 1.300174 1.300174 -0.059016
1 0 0 1 0.000901 -0.002862 -0.002862 0.006626
2 2 0 0 -109.908024 -704.850909 -704.850909 1299.793794
2 1 1 0 11.121578 112.777361 112.777361 -214.433144
2 1 0 1 -0.000410 0.043374 0.043374 -0.087158
2 0 2 0 -79.295919 -1387.412539 -1387.412539 2695.529159
2 0 1 1 -0.002379 0.059037 0.059037 -0.120452
2 0 0 2 -80.718643 -40.359340 -40.359340 0.000037
Line search:
step= 1.00 grad=-8.0D-06 hess= 5.1D-06 energy= -876.028325 mode=accept
new step= 1.00 predicted energy= -876.028325
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 4
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -2.45371999 2.72974429 -0.00037433
2 C 6.0000 -1.09194410 2.63473321 -0.00014742
3 C 6.0000 -0.32477300 3.79468416 -0.00000486
4 C 6.0000 1.06987954 3.71877700 0.00012933
5 C 6.0000 1.70312842 2.49667904 0.00005861
6 C 6.0000 0.92529542 1.32839969 -0.00009556
7 C 6.0000 -0.48157406 1.35671329 -0.00012568
8 C 6.0000 -1.24001722 0.07390801 0.00003716
9 O 8.0000 -2.46445197 0.05814406 0.00011231
10 C 6.0000 -0.40924974 -1.14709220 0.00012151
11 C 6.0000 0.99584633 -1.04084709 -0.00008528
12 O 8.0000 1.61717646 0.18640831 -0.00022871
13 C 6.0000 1.93530921 -2.14368687 -0.00014747
14 O 8.0000 3.18992442 -1.98090556 -0.00036337
15 C 6.0000 1.27623870 -3.40780928 0.00007268
16 C 6.0000 -0.10921611 -3.54088501 0.00031038
17 C 6.0000 -0.96277636 -2.44951839 0.00037122
18 O 8.0000 -2.34095175 -2.63315942 0.00062644
19 H 1.0000 -2.67884999 3.66539896 0.00012223
20 H 1.0000 -0.82152105 4.75823620 -0.00003466
21 H 1.0000 1.65351937 4.63015115 0.00026975
22 H 1.0000 2.77827179 2.39800871 0.00010935
23 H 1.0000 1.90618630 -4.28841484 0.00003707
24 H 1.0000 -0.54545539 -4.53736532 0.00044578
25 H 1.0000 -2.48516623 -3.58343129 0.00141011
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 1253.2833062672
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1744513672 -0.0590156782 0.0066255832
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 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
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 25
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
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: 556
number of shells: 240
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 21.0 434
C 0.70 49 21.0 434
H 0.35 45 22.0 434
Grid pruning is: on
Number of quadrature shells: 1197
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 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.88963E-08
Largest S eigenvalue : 9.04824E-06
!! The overlap matrix has 11 vectors deemed linearly dependent with
eigenvalues:
5.89D-08 1.97D-07 2.67D-07 3.17D-07 1.14D-06 1.18D-06 2.41D-06 3.17D-06
3.72D-06 4.31D-06 9.05D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Time after variat. SCF: 2137.4
Time prior to 1st pass: 2137.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.08 62080388
Stack Space remaining (MW): 62.26 62255468
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -876.0283255486 -2.13D+03 1.23D-06 1.12D-07 2156.9
d= 0,ls=0.0,diis 2 -876.0283255051 4.36D-08 8.55D-07 4.54D-07 2172.9
Total DFT energy = -876.028325505068
One electron energy = -3701.501725648872
Coulomb energy = 1688.746750780054
Exchange-Corr. energy = -116.556656903468
Nuclear repulsion energy = 1253.283306267217
Numeric. integr. density = 125.999982114373
Total iterative time = 35.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.906101D+01
MO Center= -2.5D+00, 2.7D+00, -3.7D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551327 1 O s 2 0.469583 1 O s
38 -0.026075 2 C px
Vector 2 Occ=2.000000D+00 E=-1.906074D+01
MO Center= 1.6D+00, 1.9D-01, -2.3D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.551332 12 O s 299 0.469479 12 O s
307 -0.029984 12 O s 199 0.025795 8 C s
Vector 3 Occ=2.000000D+00 E=-1.901788D+01
MO Center= -2.3D+00, -2.6D+00, 6.3D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
460 0.551334 18 O s 461 0.469586 18 O s
443 -0.026635 17 C px
Vector 4 Occ=2.000000D+00 E=-1.896228D+01
MO Center= -2.5D+00, 5.8D-02, 1.1D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.551307 9 O s 218 0.469576 9 O s
200 -0.034458 8 C px
Vector 5 Occ=2.000000D+00 E=-1.889300D+01
MO Center= 3.2D+00, -2.0D+00, -3.6D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 0.551333 14 O s 353 0.469608 14 O s
335 0.027050 13 C px
Vector 6 Occ=2.000000D+00 E=-1.014817D+01
MO Center= -1.1D+00, 2.6D+00, -1.5D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.563031 2 C s 29 0.462939 2 C s
Vector 7 Occ=2.000000D+00 E=-1.013936D+01
MO Center= 9.3D-01, 1.3D+00, -9.6D-05, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.563003 6 C s 137 0.462876 6 C s
145 -0.028644 6 C s 141 0.025406 6 C s
Vector 8 Occ=2.000000D+00 E=-1.013107D+01
MO Center= -1.2D+00, 7.4D-02, 3.7D-05, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.563086 8 C s 191 0.462745 8 C s
195 0.026272 8 C s
Vector 9 Occ=2.000000D+00 E=-1.009404D+01
MO Center= 1.0D+00, -1.0D+00, -8.5D-05, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.562985 11 C s 272 0.462912 11 C s
280 -0.033339 11 C s 276 0.025179 11 C s
Vector 10 Occ=2.000000D+00 E=-1.008946D+01
MO Center= -9.6D-01, -2.4D+00, 3.7D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
433 0.563008 17 C s 434 0.462903 17 C s
438 0.025118 17 C s
Vector 11 Occ=2.000000D+00 E=-1.008799D+01
MO Center= 1.1D+00, 3.7D+00, 1.3D-04, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.562670 4 C s 83 0.462920 4 C s
Vector 12 Occ=2.000000D+00 E=-1.007556D+01
MO Center= -3.2D-01, 3.8D+00, -4.9D-06, r^2= 3.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.562399 3 C s 56 0.462641 3 C s
176 -0.028972 7 C s 257 0.026804 10 C s
Vector 13 Occ=2.000000D+00 E=-1.007533D+01
MO Center= -4.8D-01, 1.4D+00, -1.3D-04, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.562569 7 C s 164 0.462630 7 C s
95 0.035389 4 C s 172 -0.033004 7 C s
168 0.026696 7 C s
Vector 14 Occ=2.000000D+00 E=-1.006841D+01
MO Center= 1.7D+00, 2.5D+00, 5.9D-05, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.562782 5 C s 110 0.462936 5 C s
Vector 15 Occ=2.000000D+00 E=-1.006664D+01
MO Center= 1.9D+00, -2.1D+00, -1.5D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.563023 13 C s 326 0.462893 13 C s
286 -0.027929 11 C py
Vector 16 Occ=2.000000D+00 E=-1.005138D+01
MO Center= -4.1D-01, -1.1D+00, 1.2D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.562900 10 C s 245 0.462881 10 C s
253 -0.026911 10 C s 249 0.026493 10 C s
Vector 17 Occ=2.000000D+00 E=-1.003682D+01
MO Center= -1.1D-01, -3.5D+00, 3.1D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.562792 16 C s 407 0.462973 16 C s
176 0.028424 7 C s 257 -0.027312 10 C s
Vector 18 Occ=2.000000D+00 E=-1.001938D+01
MO Center= 1.3D+00, -3.4D+00, 7.3D-05, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
379 0.562792 15 C s 380 0.463041 15 C s
Vector 19 Occ=2.000000D+00 E=-9.862778D-01
MO Center= 1.4D+00, 2.5D-01, -1.8D-04, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 0.489544 12 O s 307 0.451905 12 O s
141 0.176147 6 C s 299 -0.172635 12 O s
276 0.137724 11 C s 298 -0.108002 12 O s
174 -0.106519 7 C py 311 0.100927 12 O s
147 0.096891 6 C py 255 0.093879 10 C py
Vector 20 Occ=2.000000D+00 E=-9.735641D-01
MO Center= -2.2D+00, 2.8D+00, -2.5D-04, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.502977 1 O s 10 0.419919 1 O s
2 -0.175530 1 O s 33 0.175797 2 C s
38 0.125648 2 C px 145 0.113424 6 C s
1 -0.109777 1 O s 173 -0.103067 7 C px
487 0.089901 19 H s 172 -0.074825 7 C s
Vector 21 Occ=2.000000D+00 E=-9.241142D-01
MO Center= -2.1D+00, -2.6D+00, 6.7D-04, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
465 0.496603 18 O s 469 0.418628 18 O s
461 -0.173407 18 O s 438 0.162847 17 C s
443 0.132374 17 C px 280 0.124314 11 C s
254 -0.119033 10 C px 460 -0.108466 18 O s
547 0.091129 25 H s 222 0.090358 9 O s
Vector 22 Occ=2.000000D+00 E=-8.976795D-01
MO Center= -2.1D+00, -3.3D-02, 1.1D-04, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.463708 9 O s 226 0.378168 9 O s
195 0.260074 8 C s 218 -0.162757 9 O s
465 -0.111012 18 O s 223 0.109225 9 O px
217 -0.101862 9 O s 191 -0.099695 8 C s
196 -0.093220 8 C px 200 0.088723 8 C px
Vector 23 Occ=2.000000D+00 E=-8.191791D-01
MO Center= 2.7D+00, -2.0D+00, -2.8D-04, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 0.458024 14 O s 361 0.377232 14 O s
330 0.269683 13 C s 353 -0.161065 14 O s
326 -0.103567 13 C s 358 -0.101741 14 O px
352 -0.100840 14 O s 331 0.080770 13 C px
335 -0.080828 13 C px 253 0.073374 10 C s
Vector 24 Occ=2.000000D+00 E=-7.593224D-01
MO Center= 3.7D-01, 2.5D+00, -2.7D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.225984 4 C s 114 0.206400 5 C s
60 0.203418 3 C s 141 0.180006 6 C s
168 0.180077 7 C s 33 0.170816 2 C s
172 0.135394 7 C s 118 0.120692 5 C s
64 0.116374 3 C s 307 -0.103328 12 O s
Vector 25 Occ=2.000000D+00 E=-7.074390D-01
MO Center= 1.1D-01, -1.7D+00, 1.2D-04, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.257474 10 C s 438 0.192671 17 C s
276 0.191273 11 C s 411 0.187412 16 C s
280 0.143756 11 C s 253 0.142162 10 C s
384 0.141775 15 C s 357 -0.120549 14 O s
361 -0.115250 14 O s 465 -0.102642 18 O s
Vector 26 Occ=2.000000D+00 E=-6.691988D-01
MO Center= 1.0D-01, 1.9D+00, -1.6D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.294405 7 C s 87 -0.245961 4 C s
60 -0.155023 3 C s 172 0.155261 7 C s
95 -0.133649 4 C s 141 0.130528 6 C s
114 -0.124016 5 C s 164 -0.113227 7 C s
222 -0.104275 9 O s 91 -0.102334 4 C s
Vector 27 Occ=2.000000D+00 E=-6.548080D-01
MO Center= 4.2D-01, 1.3D+00, -1.6D-05, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.225105 3 C s 141 -0.222664 6 C s
114 -0.216534 5 C s 33 0.190527 2 C s
411 -0.143069 16 C s 145 -0.135045 6 C s
276 0.129410 11 C s 305 -0.121138 12 O py
118 -0.104574 5 C s 384 -0.103089 15 C s
Vector 28 Occ=2.000000D+00 E=-6.248172D-01
MO Center= 9.5D-02, -8.6D-01, 9.3D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 -0.232402 16 C s 249 0.227773 10 C s
384 -0.209255 15 C s 33 -0.157806 2 C s
415 -0.137678 16 C s 114 0.123936 5 C s
276 0.117432 11 C s 87 0.116061 4 C s
253 0.113833 10 C s 195 0.103697 8 C s
Vector 29 Occ=2.000000D+00 E=-5.817474D-01
MO Center= 3.7D-01, -6.2D-01, 6.2D-05, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
438 0.216873 17 C s 276 -0.196261 11 C s
60 0.152696 3 C s 330 -0.152441 13 C s
384 -0.141559 15 C s 357 0.139135 14 O s
361 0.133009 14 O s 249 0.125119 10 C s
305 0.122590 12 O py 172 -0.116353 7 C s
Vector 30 Occ=2.000000D+00 E=-5.438396D-01
MO Center= -2.5D-01, 9.8D-01, -6.7D-07, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.201196 2 C s 114 0.152473 5 C s
384 -0.150290 15 C s 195 -0.146149 8 C s
438 0.139231 17 C s 95 0.124188 4 C s
60 -0.111013 3 C s 118 0.110561 5 C s
170 0.107528 7 C py 87 -0.105434 4 C s
Vector 31 Occ=2.000000D+00 E=-5.349269D-01
MO Center= 3.3D-01, 2.2D-01, 5.4D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.183620 4 C s 411 0.178521 16 C s
141 -0.151356 6 C s 330 -0.136366 13 C s
60 -0.117464 3 C s 168 0.114410 7 C s
257 0.114186 10 C s 91 0.112216 4 C s
176 -0.111715 7 C s 68 0.099592 3 C s
Vector 32 Occ=2.000000D+00 E=-5.045896D-01
MO Center= -4.2D-01, 9.0D-01, -7.0D-05, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.147100 1 O px 173 -0.146499 7 C px
384 0.143966 15 C s 8 -0.125454 1 O py
195 0.122095 8 C s 69 -0.113839 3 C px
11 0.112284 1 O px 169 -0.110230 7 C px
33 0.109644 2 C s 68 -0.108965 3 C s
Vector 33 Occ=2.000000D+00 E=-4.743145D-01
MO Center= -1.2D-01, -3.2D-01, 1.9D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 0.156068 16 C s 114 0.150675 5 C s
438 -0.143995 17 C s 415 0.136251 16 C s
87 -0.132377 4 C s 330 -0.127167 13 C s
195 0.110518 8 C s 467 -0.109020 18 O py
338 -0.106572 13 C s 251 0.101296 10 C py
Vector 34 Occ=2.000000D+00 E=-4.558622D-01
MO Center= -3.4D-01, -7.6D-01, 1.7D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 0.200301 10 C px 384 -0.148662 15 C s
145 0.142755 6 C s 257 0.131744 10 C s
467 -0.131050 18 O py 250 0.127787 10 C px
415 0.128392 16 C s 176 -0.122202 7 C s
151 0.121436 6 C py 305 0.121852 12 O py
Vector 35 Occ=2.000000D+00 E=-4.345264D-01
MO Center= 1.6D-01, 2.2D-01, 1.9D-05, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.162083 8 C s 330 0.146390 13 C s
286 0.130969 11 C py 249 -0.129838 10 C s
176 -0.126513 7 C s 257 0.120018 10 C s
197 0.106230 8 C py 170 -0.101814 7 C py
222 -0.099314 9 O s 277 0.097682 11 C px
Vector 36 Occ=2.000000D+00 E=-4.095663D-01
MO Center= -8.4D-01, 1.1D+00, 2.4D-05, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.153867 4 C s 7 0.152278 1 O px
34 -0.151587 2 C px 141 0.151721 6 C s
169 0.123018 7 C px 11 0.108386 1 O px
69 -0.107504 3 C px 30 -0.105303 2 C px
3 0.103815 1 O px 303 -0.103809 12 O s
Vector 37 Occ=2.000000D+00 E=-3.988815D-01
MO Center= 4.3D-01, 2.1D+00, -3.4D-06, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.211632 4 C s 88 -0.173275 4 C px
61 0.139691 3 C px 10 0.130498 1 O s
143 0.129733 6 C py 84 -0.123599 4 C px
116 -0.124161 5 C py 149 -0.115568 6 C s
8 -0.107926 1 O py 43 -0.107737 2 C py
Vector 38 Occ=2.000000D+00 E=-3.790390D-01
MO Center= 1.5D-01, 1.0D+00, 3.5D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.149725 13 C s 62 -0.130463 3 C py
195 0.127301 8 C s 35 0.116316 2 C py
498 -0.110605 20 H s 115 -0.102969 5 C px
168 -0.099342 7 C s 89 -0.096779 4 C py
518 -0.095368 22 H s 7 0.093397 1 O px
Vector 39 Occ=2.000000D+00 E=-3.632401D-01
MO Center= -2.9D-01, 1.3D-01, 1.4D-04, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.151072 10 C px 466 0.135793 18 O px
277 -0.126393 11 C px 197 0.107873 8 C py
276 0.104051 11 C s 246 0.102939 10 C px
470 0.102595 18 O px 169 -0.100614 7 C px
95 0.099973 4 C s 439 -0.099813 17 C px
Vector 40 Occ=2.000000D+00 E=-3.579240D-01
MO Center= 1.8D-01, -1.1D+00, 1.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
413 0.153622 16 C py 538 -0.135359 24 H s
438 0.134201 17 C s 280 -0.127034 11 C s
332 -0.113077 13 C py 305 -0.111911 12 O py
409 0.108172 16 C py 278 0.105608 11 C py
439 0.104877 17 C px 467 -0.101107 18 O py
Vector 41 Occ=2.000000D+00 E=-3.486237D-01
MO Center= 5.5D-01, 8.0D-01, -1.5D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.247570 12 O pz 310 0.213654 12 O pz
302 0.168098 12 O pz 144 0.165021 6 C pz
179 -0.123974 7 C pz 171 0.111176 7 C pz
140 0.108148 6 C pz 279 0.106103 11 C pz
36 0.100192 2 C pz 9 0.093890 1 O pz
Vector 42 Occ=2.000000D+00 E=-3.375417D-01
MO Center= 7.4D-02, -1.3D+00, 1.4D-04, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 0.165429 15 C px 412 -0.152988 16 C px
469 -0.148046 18 O s 197 -0.125653 8 C py
95 -0.123371 4 C s 381 0.117637 15 C px
465 -0.114343 18 O s 467 -0.113534 18 O py
170 0.110172 7 C py 408 -0.109757 16 C px
Vector 43 Occ=2.000000D+00 E=-3.157472D-01
MO Center= -2.1D-01, 1.3D+00, -3.4D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.224585 4 C s 10 0.180528 1 O s
8 -0.161008 1 O py 115 0.134755 5 C px
43 -0.133958 2 C py 6 0.118957 1 O s
12 -0.116036 1 O py 4 -0.112943 1 O py
7 -0.111890 1 O px 143 -0.111763 6 C py
Vector 44 Occ=2.000000D+00 E=-3.122822D-01
MO Center= -9.7D-01, 2.0D+00, 2.6D-05, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.274907 1 O pz 13 0.237995 1 O pz
5 0.187562 1 O pz 36 0.187678 2 C pz
306 -0.175142 12 O pz 310 -0.151552 12 O pz
32 0.122509 2 C pz 302 -0.118682 12 O pz
40 0.106979 2 C pz 63 0.094254 3 C pz
Vector 45 Occ=2.000000D+00 E=-2.984220D-01
MO Center= 3.9D-01, -2.3D-01, 1.4D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
413 0.136267 16 C py 89 0.130387 4 C py
116 -0.125898 5 C py 538 -0.121479 24 H s
95 -0.116592 4 C s 385 -0.097414 15 C px
409 0.097722 16 C py 440 -0.094403 17 C py
498 -0.092354 20 H s 85 0.091363 4 C py
Vector 46 Occ=2.000000D+00 E=-2.933411D-01
MO Center= -1.4D+00, 6.8D-01, 3.0D-05, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -0.291429 9 O s 223 0.272626 9 O px
196 -0.199850 8 C px 219 0.194716 9 O px
222 -0.184450 9 O s 227 0.177076 9 O px
304 -0.149772 12 O px 200 -0.139947 8 C px
192 -0.137290 8 C px 308 -0.124504 12 O px
Vector 47 Occ=2.000000D+00 E=-2.859000D-01
MO Center= 2.9D-01, 3.2D-01, 3.0D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.131505 4 C s 115 -0.128684 5 C px
251 0.128468 10 C py 386 0.120711 15 C py
498 0.109841 20 H s 205 -0.103166 8 C py
528 -0.103333 23 H s 62 0.102366 3 C py
518 -0.102502 22 H s 88 0.101198 4 C px
Vector 48 Occ=2.000000D+00 E=-2.809939D-01
MO Center= -1.0D+00, -1.3D+00, 2.0D-04, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
468 0.209155 18 O pz 472 0.183613 18 O pz
441 0.168694 17 C pz 464 0.143178 18 O pz
198 0.139669 8 C pz 225 0.140114 9 O pz
252 0.123285 10 C pz 229 0.121089 9 O pz
306 -0.113159 12 O pz 437 0.109405 17 C pz
Vector 49 Occ=2.000000D+00 E=-2.717292D-01
MO Center= -8.0D-01, 1.3D+00, -4.0D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.183578 1 O py 10 -0.182222 1 O s
7 0.153422 1 O px 12 0.135587 1 O py
11 0.131027 1 O px 61 0.131595 3 C px
4 0.128376 1 O py 88 -0.124005 4 C px
176 0.116800 7 C s 35 -0.116071 2 C py
Vector 50 Occ=2.000000D+00 E=-2.581318D-01
MO Center= -3.8D-01, -6.3D-01, 1.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.171204 18 O px 469 -0.167604 18 O s
95 -0.153383 4 C s 467 -0.148249 18 O py
470 0.142712 18 O px 462 0.118549 18 O px
471 -0.108786 18 O py 361 0.106311 14 O s
465 -0.105565 18 O s 463 -0.103898 18 O py
Vector 51 Occ=2.000000D+00 E=-2.522330D-01
MO Center= -1.4D+00, -3.9D-01, 1.2D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 0.225597 9 O pz 198 0.197636 8 C pz
229 0.186740 9 O pz 468 -0.155874 18 O pz
221 0.153310 9 O pz 9 -0.141163 1 O pz
472 -0.133199 18 O pz 194 0.132180 8 C pz
202 0.123575 8 C pz 13 -0.121845 1 O pz
Vector 52 Occ=2.000000D+00 E=-2.415444D-01
MO Center= 1.4D+00, -9.9D-01, -6.1D-05, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 0.221338 12 O px 308 0.188985 12 O px
358 0.182252 14 O px 307 0.160191 12 O s
300 0.153665 12 O px 361 0.146852 14 O s
362 0.134947 14 O px 281 -0.127772 11 C px
354 0.127885 14 O px 142 -0.119393 6 C px
Vector 53 Occ=2.000000D+00 E=-2.389893D-01
MO Center= -3.4D-02, 1.3D+00, 3.3D-05, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 -0.174052 4 C pz 9 0.172781 1 O pz
468 -0.160507 18 O pz 13 0.156468 1 O pz
117 -0.153812 5 C pz 472 -0.141632 18 O pz
94 -0.129986 4 C pz 5 0.118284 1 O pz
63 -0.116890 3 C pz 86 -0.113506 4 C pz
Vector 54 Occ=2.000000D+00 E=-2.278757D-01
MO Center= -1.5D-02, -2.4D+00, 2.2D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 -0.159856 17 C py 95 0.147222 4 C s
469 0.140353 18 O s 386 -0.138367 15 C py
467 0.130421 18 O py 528 0.128366 23 H s
413 0.126616 16 C py 444 -0.121244 17 C py
205 -0.116982 8 C py 176 0.114322 7 C s
Vector 55 Occ=2.000000D+00 E=-2.158608D-01
MO Center= 1.7D+00, -1.6D+00, -1.4D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 0.227310 14 O px 361 0.215241 14 O s
331 -0.171597 13 C px 304 -0.167781 12 O px
354 0.161789 14 O px 362 0.154274 14 O px
308 -0.140641 12 O px 357 0.132119 14 O s
277 0.125405 11 C px 307 -0.120932 12 O s
Vector 56 Occ=2.000000D+00 E=-2.123083D-01
MO Center= 9.8D-01, -9.6D-01, 3.3D-05, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 0.193447 13 C pz 360 0.169017 14 O pz
468 -0.159012 18 O pz 364 0.145873 14 O pz
472 -0.143096 18 O pz 329 0.127523 13 C pz
306 -0.126404 12 O pz 387 0.124764 15 C pz
337 0.118168 13 C pz 356 0.115912 14 O pz
Vector 57 Occ=2.000000D+00 E=-1.497706D-01
MO Center= 6.1D-01, -4.9D-01, -9.3D-06, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.195692 14 O pz 364 0.172900 14 O pz
252 -0.158286 10 C pz 468 0.153675 18 O pz
171 0.146353 7 C pz 472 0.142902 18 O pz
356 0.134385 14 O pz 144 0.122433 6 C pz
256 -0.119832 10 C pz 175 0.116288 7 C pz
Vector 58 Occ=2.000000D+00 E=-1.478679D-01
MO Center= -3.0D-01, -1.4D-01, 6.1D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.187233 7 C pz 225 -0.164650 9 O pz
175 0.151557 7 C pz 229 -0.149498 9 O pz
468 -0.139987 18 O pz 414 0.138281 16 C pz
472 -0.132476 18 O pz 90 -0.121775 4 C pz
167 0.122341 7 C pz 221 -0.112942 9 O pz
Vector 59 Occ=2.000000D+00 E=-1.359654D-01
MO Center= -9.9D-02, 1.3D+00, -8.8D-06, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.187209 5 C pz 9 0.172796 1 O pz
121 0.169518 5 C pz 13 0.167695 1 O pz
63 -0.160174 3 C pz 36 -0.156544 2 C pz
67 -0.149235 3 C pz 40 -0.136621 2 C pz
113 0.123964 5 C pz 414 0.124144 16 C pz
Vector 60 Occ=2.000000D+00 E=-1.166715D-01
MO Center= -1.8D+00, -6.4D-03, 7.8D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.383884 9 O py 228 0.369409 9 O py
220 0.268296 9 O py 201 -0.208776 8 C py
257 0.202385 10 C s 205 0.187382 8 C py
176 -0.185720 7 C s 446 0.176763 17 C s
151 0.161893 6 C py 286 0.131054 11 C py
Vector 61 Occ=2.000000D+00 E=-1.083236D-01
MO Center= 1.2D-01, -6.8D-01, 5.7D-05, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 0.189291 10 C pz 306 -0.161501 12 O pz
414 -0.159484 16 C pz 256 0.158128 10 C pz
310 -0.156682 12 O pz 225 -0.146232 9 O pz
418 -0.144379 16 C pz 387 -0.142346 15 C pz
229 -0.136461 9 O pz 260 0.132129 10 C pz
Vector 62 Occ=2.000000D+00 E=-7.028800D-02
MO Center= 2.7D+00, -2.0D+00, -2.9D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.388508 14 O py 363 0.375876 14 O py
392 0.277220 15 C s 355 0.271716 14 O py
284 -0.251309 11 C s 340 0.234908 13 C py
95 0.198690 4 C s 336 -0.191441 13 C py
124 -0.167581 5 C py 149 -0.156256 6 C s
Vector 63 Occ=2.000000D+00 E=-2.680210D-02
MO Center= 1.1D+00, -2.1D+00, -1.1D-07, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.268319 11 C pz 360 -0.245930 14 O pz
364 -0.237661 14 O pz 445 -0.210201 17 C pz
395 0.201804 15 C pz 441 -0.194366 17 C pz
283 0.184214 11 C pz 341 -0.184781 13 C pz
260 -0.182749 10 C pz 391 0.177084 15 C pz
Vector 64 Occ=0.000000D+00 E= 5.993071D-02
MO Center= -1.7D-01, 1.3D+00, 3.5D-05, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.372550 4 C pz 125 -0.269770 5 C pz
94 0.251933 4 C pz 202 0.235286 8 C pz
40 -0.229027 2 C pz 44 -0.217069 2 C pz
206 0.205798 8 C pz 121 -0.190366 5 C pz
90 0.183539 4 C pz 229 -0.184001 9 O pz
Vector 65 Occ=0.000000D+00 E= 6.180719D-02
MO Center= -1.4D+00, 5.5D+00, 2.8D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
500 3.520501 20 H s 95 -2.648865 4 C s
70 -2.092914 3 C py 68 -1.757502 3 C s
392 -1.715057 15 C s 178 -1.664045 7 C py
510 1.650030 21 H s 69 1.558476 3 C px
151 -1.408705 6 C py 286 -1.179899 11 C py
Vector 66 Occ=0.000000D+00 E= 8.031828D-02
MO Center= 7.3D-01, 5.2D+00, 5.5D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 5.389451 21 H s 97 -3.968788 4 C py
257 -3.101125 10 C s 151 -2.626076 6 C py
205 -2.549788 8 C py 96 -2.494080 4 C px
176 2.452831 7 C s 446 -2.018815 17 C s
68 -1.772357 3 C s 70 1.613499 3 C py
Vector 67 Occ=0.000000D+00 E= 8.569611D-02
MO Center= -2.0D+00, -5.3D+00, 1.5D-03, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
540 4.002012 24 H s 421 3.165337 16 C py
419 -1.818068 16 C s 286 1.753648 11 C py
259 1.708218 10 C py 68 -1.559637 3 C s
446 -1.375416 17 C s 393 -1.358667 15 C px
550 1.254694 25 H s 122 1.161412 5 C s
Vector 68 Occ=0.000000D+00 E= 8.785688D-02
MO Center= 1.7D-01, 1.5D+00, -3.7D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.775037 3 C pz 152 0.494355 6 C pz
179 -0.462497 7 C pz 98 -0.453752 4 C pz
148 0.309809 6 C pz 67 0.274950 3 C pz
395 0.250242 15 C pz 44 -0.235268 2 C pz
40 -0.230980 2 C pz 144 0.224324 6 C pz
Vector 69 Occ=0.000000D+00 E= 1.051453D-01
MO Center= 9.3D-01, 4.3D+00, 3.3D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
500 6.402554 20 H s 520 -4.914319 22 H s
123 4.791375 5 C px 70 -4.558505 3 C py
177 3.204626 7 C px 69 2.793620 3 C px
151 2.571213 6 C py 42 -2.488503 2 C px
490 -2.320419 19 H s 393 2.293787 15 C px
Vector 70 Occ=0.000000D+00 E= 1.116556D-01
MO Center= 2.8D-01, -5.3D+00, 7.0D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
530 5.324031 23 H s 176 -4.366059 7 C s
394 3.385248 15 C py 419 -3.353057 16 C s
393 -3.150863 15 C px 257 3.101501 10 C s
259 2.836274 10 C py 286 2.773828 11 C py
540 2.404059 24 H s 447 -2.354613 17 C px
Vector 71 Occ=0.000000D+00 E= 1.142451D-01
MO Center= 3.3D-01, 6.7D-01, -9.2D-05, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.767153 5 C pz 152 -0.489103 6 C pz
98 -0.474090 4 C pz 260 0.476147 10 C pz
287 -0.295903 11 C pz 40 0.293810 2 C pz
395 0.264591 15 C pz 121 0.232974 5 C pz
148 -0.218052 6 C pz 283 -0.218271 11 C pz
Vector 72 Occ=0.000000D+00 E= 1.277385D-01
MO Center= 1.0D+00, 3.4D+00, -3.3D-04, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 10.604645 4 C s 149 -7.248113 6 C s
510 7.091655 21 H s 500 -6.603672 20 H s
392 6.473365 15 C s 520 -5.807665 22 H s
97 -5.746422 4 C py 123 4.970958 5 C px
43 -4.561664 2 C py 69 -3.736714 3 C px
Vector 73 Occ=0.000000D+00 E= 1.352888D-01
MO Center= 4.6D-01, 9.4D-01, 8.4D-04, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 4.220399 4 C s 97 -3.953506 4 C py
510 3.964919 21 H s 520 -3.704824 22 H s
530 3.461275 23 H s 151 -3.412790 6 C py
540 -3.330526 24 H s 42 -2.842191 2 C px
394 2.713642 15 C py 123 2.609863 5 C px
Vector 74 Occ=0.000000D+00 E= 1.394771D-01
MO Center= 8.1D-02, 2.4D+00, -4.6D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.993560 8 C pz 260 -1.660616 10 C pz
179 -1.594693 7 C pz 287 1.218098 11 C pz
71 0.901990 3 C pz 125 0.567705 5 C pz
422 0.448602 16 C pz 341 -0.421431 13 C pz
233 -0.369844 9 O pz 44 0.362944 2 C pz
Vector 75 Occ=0.000000D+00 E= 1.406463D-01
MO Center= 1.4D-01, -3.3D+00, 5.1D-03, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
540 7.839098 24 H s 530 -7.082826 23 H s
394 -6.375530 15 C py 421 6.070373 16 C py
176 5.993707 7 C s 95 -5.962164 4 C s
149 5.973025 6 C s 257 -5.984245 10 C s
286 -5.846169 11 C py 41 5.311874 2 C s
Vector 76 Occ=0.000000D+00 E= 1.503146D-01
MO Center= 2.6D-01, -8.3D-01, -3.8D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 1.371929 16 C pz 98 -0.935904 4 C pz
395 -0.724275 15 C pz 449 -0.613117 17 C pz
287 -0.408296 11 C pz 152 0.387996 6 C pz
44 -0.380385 2 C pz 341 0.375474 13 C pz
71 0.361796 3 C pz 445 -0.333756 17 C pz
Vector 77 Occ=0.000000D+00 E= 1.640886D-01
MO Center= -8.8D-01, 1.8D-01, -1.3D-03, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 10.858764 4 C s 151 -8.304977 6 C py
257 -8.093424 10 C s 176 7.912678 7 C s
286 -7.445655 11 C py 284 -6.299551 11 C s
420 -6.262449 16 C px 446 -6.209488 17 C s
448 6.157339 17 C py 540 -4.624846 24 H s
Vector 78 Occ=0.000000D+00 E= 1.677815D-01
MO Center= -1.6D+00, 4.0D+00, -1.7D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 17.589101 4 C s 69 -12.756589 3 C px
286 8.956948 11 C py 149 -8.768744 6 C s
151 7.902123 6 C py 500 -7.742296 20 H s
392 7.165750 15 C s 41 -6.449941 2 C s
43 -6.391602 2 C py 203 -4.162846 8 C s
Vector 79 Occ=0.000000D+00 E= 1.696598D-01
MO Center= -4.7D-01, -9.5D-01, 4.0D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.634349 7 C pz 152 -2.292211 6 C pz
206 -2.194599 8 C pz 260 2.171806 10 C pz
44 -1.827882 2 C pz 71 1.729695 3 C pz
125 1.481239 5 C pz 449 -1.485511 17 C pz
98 -1.154066 4 C pz 395 -0.700411 15 C pz
Vector 80 Occ=0.000000D+00 E= 1.753420D-01
MO Center= 6.7D-02, 1.3D+00, 1.7D-03, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.414394 3 C s 95 -8.037119 4 C s
257 7.501129 10 C s 96 6.655405 4 C px
122 -6.390428 5 C s 446 6.391251 17 C s
420 6.295505 16 C px 510 -6.294376 21 H s
205 6.105139 8 C py 151 6.025193 6 C py
Vector 81 Occ=0.000000D+00 E= 1.771815D-01
MO Center= -6.2D-02, 2.4D+00, -1.7D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.794914 7 C pz 44 -2.458096 2 C pz
152 -1.602638 6 C pz 206 -1.100545 8 C pz
98 1.030424 4 C pz 125 0.706008 5 C pz
422 0.464227 16 C pz 17 0.238949 1 O pz
287 0.233681 11 C pz 94 -0.226806 4 C pz
Vector 82 Occ=0.000000D+00 E= 1.824541D-01
MO Center= 5.5D-01, 1.1D+00, 1.0D-04, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 5.786369 8 C py 500 4.465759 20 H s
176 -4.366054 7 C s 70 -4.171193 3 C py
446 4.069591 17 C s 257 3.602358 10 C s
258 -3.591216 10 C px 421 -3.476956 16 C py
339 -3.450793 13 C px 41 -3.052035 2 C s
Vector 83 Occ=0.000000D+00 E= 1.855354D-01
MO Center= 1.1D+00, 8.5D-01, -2.6D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.868702 5 C pz 98 -1.076500 4 C pz
179 0.996539 7 C pz 152 -0.878791 6 C pz
395 -0.734588 15 C pz 449 0.723576 17 C pz
287 0.650113 11 C pz 341 0.649006 13 C pz
260 -0.531895 10 C pz 422 -0.470419 16 C pz
Vector 84 Occ=0.000000D+00 E= 1.873804D-01
MO Center= 2.0D-01, 2.9D+00, 6.2D-04, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 7.775250 13 C s 419 -7.797465 16 C s
97 6.862809 4 C py 510 -6.868853 21 H s
257 6.572662 10 C s 176 -5.803160 7 C s
205 5.695504 8 C py 150 5.289329 6 C px
42 5.190342 2 C px 68 4.981427 3 C s
Vector 85 Occ=0.000000D+00 E= 1.938730D-01
MO Center= -1.4D+00, -2.9D+00, 1.2D-03, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 7.353730 11 C py 68 -5.949526 3 C s
122 5.059665 5 C s 540 4.972467 24 H s
392 -4.575778 15 C s 421 4.542133 16 C py
151 4.393438 6 C py 69 -4.139326 3 C px
285 4.017846 11 C px 41 -3.831950 2 C s
Vector 86 Occ=0.000000D+00 E= 1.967297D-01
MO Center= -2.9D-01, -9.7D-01, -3.8D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.320861 2 C pz 179 -2.654895 7 C pz
71 -2.502177 3 C pz 260 2.487900 10 C pz
152 1.999377 6 C pz 449 -1.964329 17 C pz
98 1.164454 4 C pz 287 -1.103837 11 C pz
125 -0.953774 5 C pz 17 -0.319674 1 O pz
Vector 87 Occ=0.000000D+00 E= 2.041186D-01
MO Center= 5.2D-01, -1.5D+00, 6.1D-04, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 3.961484 10 C pz 449 -3.193511 17 C pz
287 -2.956613 11 C pz 341 2.365511 13 C pz
98 -1.717773 4 C pz 206 -1.617662 8 C pz
71 1.589406 3 C pz 422 1.517278 16 C pz
44 -0.766662 2 C pz 125 0.662722 5 C pz
Vector 88 Occ=0.000000D+00 E= 2.050240D-01
MO Center= 1.1D+00, 7.3D-01, -7.0D-04, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 14.559096 4 C s 69 -9.187680 3 C px
420 -9.033744 16 C px 500 -8.249095 20 H s
43 -8.012287 2 C py 448 7.751481 17 C py
70 7.579509 3 C py 257 -7.304635 10 C s
205 -7.188164 8 C py 68 -7.059734 3 C s
Vector 89 Occ=0.000000D+00 E= 2.092071D-01
MO Center= 1.0D+00, 3.9D-01, 6.5D-04, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 9.571204 4 C s 123 7.887939 5 C px
177 7.879670 7 C px 520 -7.175102 22 H s
70 -6.880316 3 C py 500 6.058427 20 H s
421 -5.591046 16 C py 124 -5.262083 5 C py
540 -4.925849 24 H s 205 4.793531 8 C py
Vector 90 Occ=0.000000D+00 E= 2.150696D-01
MO Center= 1.2D+00, 8.2D-01, -1.0D-04, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 11.287333 6 C py 123 6.604503 5 C px
446 6.614930 17 C s 95 -5.996327 4 C s
42 -5.592204 2 C px 70 -5.536811 3 C py
420 5.433595 16 C px 257 5.103120 10 C s
286 5.035198 11 C py 393 5.052305 15 C px
Vector 91 Occ=0.000000D+00 E= 2.177401D-01
MO Center= -8.3D-02, -9.7D-01, 4.3D-04, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 18.217875 4 C s 419 10.231295 16 C s
176 10.099510 7 C s 258 9.603951 10 C px
178 -8.332054 7 C py 257 -7.952601 10 C s
338 -7.848168 13 C s 259 -6.921262 10 C py
149 -6.657550 6 C s 124 -6.387537 5 C py
Vector 92 Occ=0.000000D+00 E= 2.217133D-01
MO Center= 4.2D-01, -1.9D+00, -1.6D-04, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 26.280992 4 C s 149 -14.923794 6 C s
392 12.113159 15 C s 124 -8.666877 5 C py
284 -8.662034 11 C s 43 -7.869177 2 C py
203 -7.513398 8 C s 41 -6.368990 2 C s
69 -5.857362 3 C px 97 -5.642523 4 C py
Vector 93 Occ=0.000000D+00 E= 2.232853D-01
MO Center= -2.3D-02, 4.4D-02, 3.0D-04, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.498558 2 C pz 71 -3.417200 3 C pz
179 -3.403388 7 C pz 449 -3.119500 17 C pz
422 2.309266 16 C pz 260 2.107555 10 C pz
98 1.324800 4 C pz 341 -0.950283 13 C pz
287 -0.536890 11 C pz 125 0.347190 5 C pz
Vector 94 Occ=0.000000D+00 E= 2.290821D-01
MO Center= 6.7D-01, 1.5D+00, -8.9D-05, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 24.984742 4 C s 392 17.122622 15 C s
149 -14.097312 6 C s 97 -12.908260 4 C py
43 -12.636996 2 C py 123 10.379406 5 C px
177 10.051846 7 C px 203 -9.080593 8 C s
68 8.195374 3 C s 510 8.168973 21 H s
Vector 95 Occ=0.000000D+00 E= 2.362641D-01
MO Center= 9.0D-01, 1.4D+00, 4.2D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -4.867839 5 C pz 98 4.647628 4 C pz
152 3.982182 6 C pz 260 3.954047 10 C pz
71 -3.822093 3 C pz 287 -3.109140 11 C pz
44 2.935786 2 C pz 449 -2.344507 17 C pz
179 -2.044168 7 C pz 341 1.793433 13 C pz
Vector 96 Occ=0.000000D+00 E= 2.414693D-01
MO Center= 1.4D-01, -9.6D-01, -3.2D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 3.719787 16 C pz 260 3.618874 10 C pz
395 -3.233006 15 C pz 449 -3.089349 17 C pz
206 -2.695750 8 C pz 287 -1.751092 11 C pz
341 1.509387 13 C pz 179 1.397734 7 C pz
98 -0.909415 4 C pz 152 0.868644 6 C pz
Vector 97 Occ=0.000000D+00 E= 2.446702D-01
MO Center= 5.5D-01, 1.4D+00, 2.1D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.633706 3 C s 122 -15.361692 5 C s
95 -15.076824 4 C s 257 13.406017 10 C s
96 12.389186 4 C px 176 -10.796159 7 C s
205 10.576620 8 C py 178 8.945910 7 C py
69 8.371704 3 C px 177 8.362778 7 C px
Vector 98 Occ=0.000000D+00 E= 2.466017D-01
MO Center= 2.6D-01, 1.6D+00, 4.8D-04, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 22.317990 3 C s 122 -18.377215 5 C s
205 12.495049 8 C py 257 11.515440 10 C s
340 9.975959 13 C py 392 9.941917 15 C s
97 -9.345511 4 C py 149 -9.074499 6 C s
176 -9.094595 7 C s 177 8.351883 7 C px
Vector 99 Occ=0.000000D+00 E= 2.536319D-01
MO Center= 1.2D+00, -8.0D-01, -1.0D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 5.967970 7 C pz 341 -5.903926 13 C pz
395 4.729721 15 C pz 287 4.383631 11 C pz
44 -4.067032 2 C pz 152 -3.759677 6 C pz
422 -3.217019 16 C pz 71 2.793153 3 C pz
98 -2.431581 4 C pz 449 2.377806 17 C pz
Vector 100 Occ=0.000000D+00 E= 2.577361D-01
MO Center= 1.3D+00, -4.4D+00, 2.6D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 16.069731 15 C py 421 -14.568537 16 C py
286 13.656468 11 C py 530 12.028661 23 H s
540 -10.759823 24 H s 41 -8.209207 2 C s
446 7.891862 17 C s 151 7.745690 6 C py
176 -7.410994 7 C s 392 -7.351075 15 C s
Vector 101 Occ=0.000000D+00 E= 2.612432D-01
MO Center= 6.5D-01, 5.0D-01, -2.2D-04, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 40.562995 4 C s 149 -21.549500 6 C s
41 -20.640344 2 C s 392 19.542165 15 C s
69 -16.914107 3 C px 176 -16.348879 7 C s
338 15.861682 13 C s 419 -15.153667 16 C s
43 -14.232906 2 C py 420 -11.299386 16 C px
Vector 102 Occ=0.000000D+00 E= 2.665290D-01
MO Center= 2.7D-01, 3.9D-01, -5.3D-04, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 18.369473 4 C s 448 9.272398 17 C py
178 -8.871163 7 C py 68 -8.202476 3 C s
69 -7.764184 3 C px 259 -7.444356 10 C py
122 7.217163 5 C s 96 -6.826574 4 C px
285 6.784555 11 C px 257 -6.244940 10 C s
Vector 103 Occ=0.000000D+00 E= 2.741243D-01
MO Center= 4.9D-01, -4.0D-01, -2.2D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -14.998014 16 C s 286 -14.601097 11 C py
149 14.345051 6 C s 151 -12.423116 6 C py
338 11.298879 13 C s 95 -11.171136 4 C s
393 -9.843703 15 C px 394 -9.110626 15 C py
124 7.664235 5 C py 446 -7.199106 17 C s
Vector 104 Occ=0.000000D+00 E= 2.807887D-01
MO Center= 4.2D-01, -1.0D+00, -1.1D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 22.754015 3 C s 122 -19.394954 5 C s
284 -17.245765 11 C s 392 16.101010 15 C s
340 15.759172 13 C py 96 13.432074 4 C px
97 -11.680405 4 C py 124 -11.409866 5 C py
149 -11.045320 6 C s 95 10.454628 4 C s
Vector 105 Occ=0.000000D+00 E= 2.821857D-01
MO Center= -6.1D-02, 3.0D-02, -2.5D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 39.371523 4 C s 338 28.213168 13 C s
419 -25.910376 16 C s 69 -22.961434 3 C px
43 -22.475262 2 C py 393 -21.052367 15 C px
41 -20.446376 2 C s 420 -18.728493 16 C px
392 16.545080 15 C s 149 -14.021360 6 C s
Vector 106 Occ=0.000000D+00 E= 2.841472D-01
MO Center= -2.1D-01, -6.3D-01, 4.1D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 4.371369 17 C pz 179 3.371390 7 C pz
422 -2.896369 16 C pz 206 -2.616046 8 C pz
287 -2.042576 11 C pz 260 -1.794344 10 C pz
341 1.295147 13 C pz 395 0.998108 15 C pz
71 -0.720972 3 C pz 125 -0.679923 5 C pz
Vector 107 Occ=0.000000D+00 E= 2.878140D-01
MO Center= 2.6D-01, 2.0D-03, 5.1D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 3.555319 16 C pz 152 3.400737 6 C pz
395 -3.304998 15 C pz 341 3.139076 13 C pz
125 -2.889682 5 C pz 287 -2.844121 11 C pz
449 -2.535925 17 C pz 206 2.015412 8 C pz
98 1.855951 4 C pz 179 -1.433550 7 C pz
Vector 108 Occ=0.000000D+00 E= 2.902111D-01
MO Center= -2.4D-02, -3.7D-01, -3.4D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 6.697152 10 C pz 206 -5.577550 8 C pz
179 3.818867 7 C pz 152 -3.274170 6 C pz
287 -2.930513 11 C pz 341 1.988081 13 C pz
395 -1.877243 15 C pz 71 -1.602142 3 C pz
449 -1.218123 17 C pz 44 1.118480 2 C pz
Vector 109 Occ=0.000000D+00 E= 2.950789D-01
MO Center= -3.7D-01, 7.3D-01, 1.1D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 12.424413 4 C s 257 -11.996834 10 C s
68 -10.855905 3 C s 176 10.030984 7 C s
420 -9.193807 16 C px 178 -8.927637 7 C py
286 -8.950434 11 C py 122 8.842814 5 C s
151 -8.283488 6 C py 448 8.244328 17 C py
Vector 110 Occ=0.000000D+00 E= 3.016460D-01
MO Center= 5.2D-01, 3.4D-01, 1.4D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 7.691503 7 C pz 152 -6.859383 6 C pz
287 -5.577140 11 C pz 341 5.337965 13 C pz
260 5.184438 10 C pz 125 5.062217 5 C pz
44 -4.822150 2 C pz 98 -3.887170 4 C pz
449 -3.887071 17 C pz 71 3.707904 3 C pz
Vector 111 Occ=0.000000D+00 E= 3.090676D-01
MO Center= -1.2D-01, 1.3D+00, -2.9D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.726313 3 C s 122 -14.762012 5 C s
69 13.835000 3 C px 95 -11.469421 4 C s
177 10.273501 7 C px 285 -9.854350 11 C px
151 -9.443896 6 C py 340 9.107468 13 C py
96 8.363366 4 C px 286 -8.386302 11 C py
Vector 112 Occ=0.000000D+00 E= 3.171943D-01
MO Center= 1.1D-01, 5.3D-01, -1.3D-04, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 21.564166 13 C s 122 20.742551 5 C s
340 -19.650543 13 C py 419 -19.321211 16 C s
393 -17.694446 15 C px 68 -16.483264 3 C s
69 -15.708762 3 C px 284 15.767152 11 C s
149 14.823982 6 C s 420 -14.251986 16 C px
Vector 113 Occ=0.000000D+00 E= 3.220675D-01
MO Center= 3.9D-01, -4.9D-01, 7.1D-05, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 33.857411 13 C s 419 -31.546716 16 C s
393 -22.936792 15 C px 284 21.573943 11 C s
122 20.739446 5 C s 96 -19.555945 4 C px
340 -18.643152 13 C py 394 -18.284748 15 C py
68 -17.107508 3 C s 97 16.626497 4 C py
Vector 114 Occ=0.000000D+00 E= 3.284870D-01
MO Center= -6.0D-01, 3.3D-01, 7.4D-06, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -30.021582 4 C s 41 28.099014 2 C s
176 27.782311 7 C s 205 -25.619135 8 C py
257 -22.315987 10 C s 419 22.376668 16 C s
338 -21.262841 13 C s 149 17.451555 6 C s
69 17.308636 3 C px 286 -16.712445 11 C py
Vector 115 Occ=0.000000D+00 E= 3.326262D-01
MO Center= 6.2D-02, 4.9D-01, 2.7D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 38.355151 4 C s 419 29.917831 16 C s
338 -25.756209 13 C s 149 -22.530807 6 C s
176 18.063034 7 C s 124 -16.762864 5 C py
205 -16.834648 8 C py 258 16.442790 10 C px
150 -15.909607 6 C px 284 -15.596871 11 C s
Vector 116 Occ=0.000000D+00 E= 3.403415D-01
MO Center= 2.7D-01, -1.3D+00, -3.9D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.485255 7 C pz 206 -1.337097 8 C pz
422 -1.160281 16 C pz 395 1.015721 15 C pz
287 0.729173 11 C pz 256 0.636482 10 C pz
283 -0.586826 11 C pz 445 -0.546738 17 C pz
337 0.540270 13 C pz 449 0.533181 17 C pz
Vector 117 Occ=0.000000D+00 E= 3.441012D-01
MO Center= -5.0D-01, -3.6D-01, -1.2D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 59.218313 4 C s 420 -33.373449 16 C px
205 -33.113851 8 C py 68 -32.482696 3 C s
446 -31.435198 17 C s 257 -29.281984 10 C s
122 27.570429 5 C s 69 -25.456231 3 C px
43 -22.652456 2 C py 392 21.537913 15 C s
Vector 118 Occ=0.000000D+00 E= 3.489606D-01
MO Center= -3.9D-01, 3.5D-01, -2.1D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -34.677260 10 C s 176 34.287768 7 C s
205 -32.147061 8 C py 41 30.315031 2 C s
151 -27.189876 6 C py 286 -25.697518 11 C py
446 -23.607751 17 C s 95 -22.811202 4 C s
149 21.402303 6 C s 177 -17.758340 7 C px
Vector 119 Occ=0.000000D+00 E= 3.516726D-01
MO Center= 1.5D-02, -3.0D-01, 2.7D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 12.745386 10 C pz 287 -12.537708 11 C pz
152 11.217360 6 C pz 179 -11.002405 7 C pz
449 -5.988756 17 C pz 341 5.499308 13 C pz
44 5.240513 2 C pz 125 -4.802501 5 C pz
422 3.340243 16 C pz 395 -2.949760 15 C pz
Vector 120 Occ=0.000000D+00 E= 3.554209D-01
MO Center= -7.5D-01, 1.2D+00, 2.2D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -11.409338 16 C s 338 10.890402 13 C s
420 -9.460019 16 C px 69 -7.259065 3 C px
258 -6.962584 10 C px 151 -6.350315 6 C py
447 5.956688 17 C px 393 -5.648283 15 C px
95 5.532203 4 C s 394 -5.476232 15 C py
Vector 121 Occ=0.000000D+00 E= 3.603642D-01
MO Center= 5.2D-01, 4.8D-01, 1.4D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 13.786436 6 C py 257 13.741964 10 C s
176 -12.984710 7 C s 177 12.381081 7 C px
258 -10.831566 10 C px 205 10.438289 8 C py
41 -10.062394 2 C s 123 9.086194 5 C px
149 -7.998774 6 C s 68 7.595588 3 C s
Vector 122 Occ=0.000000D+00 E= 3.632348D-01
MO Center= 6.9D-02, 1.1D-01, -6.5D-04, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 27.486787 4 C s 151 -24.987011 6 C py
446 -24.312940 17 C s 286 -21.676301 11 C py
257 -20.947356 10 C s 205 -19.744830 8 C py
392 18.462181 15 C s 420 -17.460123 16 C px
176 16.011431 7 C s 393 -14.840171 15 C px
Vector 123 Occ=0.000000D+00 E= 3.744269D-01
MO Center= 3.5D-01, -1.9D-01, -8.7D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 17.309951 4 C s 178 -11.787484 7 C py
420 -10.195789 16 C px 286 -9.060669 11 C py
96 -8.887205 4 C px 151 -8.476394 6 C py
70 -8.239115 3 C py 448 8.076297 17 C py
259 -7.883893 10 C py 257 -7.753886 10 C s
Vector 124 Occ=0.000000D+00 E= 3.799703D-01
MO Center= -2.2D+00, 2.2D+00, -3.2D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 -8.121080 7 C pz 44 7.514167 2 C pz
206 3.277179 8 C pz 71 -3.136201 3 C pz
17 -2.747444 1 O pz 152 2.653465 6 C pz
287 2.221932 11 C pz 260 -1.781873 10 C pz
98 1.482133 4 C pz 125 -1.345451 5 C pz
Vector 125 Occ=0.000000D+00 E= 3.838180D-01
MO Center= 6.3D-01, 1.2D+00, -4.9D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 26.688938 4 C s 69 -24.236408 3 C px
68 -23.911917 3 C s 96 -20.643023 4 C px
286 20.284914 11 C py 122 19.815825 5 C s
41 -18.761988 2 C s 340 -18.240929 13 C py
393 -14.815143 15 C px 285 13.846881 11 C px
Vector 126 Occ=0.000000D+00 E= 3.871566D-01
MO Center= 6.4D-01, -1.1D+00, -4.0D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 12.130872 4 C s 338 11.234764 13 C s
177 10.543620 7 C px 419 -10.244568 16 C s
392 9.458096 15 C s 393 -8.571006 15 C px
259 7.836089 10 C py 258 -7.073456 10 C px
42 -7.007084 2 C px 420 -6.310361 16 C px
Vector 127 Occ=0.000000D+00 E= 3.907680D-01
MO Center= -1.1D+00, 1.6D+00, 8.8D-06, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 27.946483 4 C s 149 -23.451553 6 C s
392 17.830953 15 C s 68 15.275343 3 C s
97 -15.207604 4 C py 122 -13.888446 5 C s
41 -13.140380 2 C s 286 12.263071 11 C py
257 11.830159 10 C s 205 11.151074 8 C py
Vector 128 Occ=0.000000D+00 E= 3.957336D-01
MO Center= 1.0D-01, 1.1D+00, 1.4D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 21.022133 4 C s 393 -16.467229 15 C px
69 -14.808905 3 C px 338 14.703916 13 C s
420 -14.695472 16 C px 43 -14.001565 2 C py
96 -13.797094 4 C px 419 -12.582437 16 C s
122 11.510424 5 C s 446 -11.363716 17 C s
Vector 129 Occ=0.000000D+00 E= 3.988799D-01
MO Center= -1.8D+00, -2.0D+00, 1.6D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 7.722886 10 C pz 449 -7.233082 17 C pz
422 2.953396 16 C pz 476 2.652165 18 O pz
206 -2.565888 8 C pz 44 2.190056 2 C pz
287 -1.994645 11 C pz 152 -1.539283 6 C pz
71 -1.099744 3 C pz 395 -0.970373 15 C pz
Vector 130 Occ=0.000000D+00 E= 4.015812D-01
MO Center= 4.4D-02, -2.3D-01, -1.8D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 40.918320 16 C s 338 -31.973049 13 C s
151 22.809431 6 C py 286 19.751052 11 C py
68 -18.949938 3 C s 393 18.067908 15 C px
420 17.912897 16 C px 394 17.465866 15 C py
150 -17.105972 6 C px 178 -14.118651 7 C py
Vector 131 Occ=0.000000D+00 E= 4.072203D-01
MO Center= -5.0D-01, -2.7D-01, -5.4D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 21.959982 4 C s 149 -12.680074 6 C s
151 -10.504264 6 C py 258 10.017872 10 C px
392 9.031264 15 C s 285 -8.158820 11 C px
203 -7.524069 8 C s 284 -7.363924 11 C s
447 -6.843081 17 C px 124 -6.757478 5 C py
Vector 132 Occ=0.000000D+00 E= 4.115603D-01
MO Center= -5.9D-01, -1.5D-01, 8.0D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 14.607336 4 C s 151 -11.261389 6 C py
176 11.229313 7 C s 258 9.573196 10 C px
286 -8.797779 11 C py 259 -8.590204 10 C py
448 8.134130 17 C py 257 -7.413662 10 C s
124 -6.445997 5 C py 447 -5.978469 17 C px
Vector 133 Occ=0.000000D+00 E= 4.137812D-01
MO Center= -3.4D-01, 2.4D-01, -1.7D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 18.941568 11 C py 95 16.600004 4 C s
149 -15.129255 6 C s 43 -14.887395 2 C py
69 -13.173280 3 C px 178 11.988286 7 C py
151 11.164133 6 C py 205 -10.505353 8 C py
41 -8.631216 2 C s 258 8.481381 10 C px
Vector 134 Occ=0.000000D+00 E= 4.191011D-01
MO Center= 1.4D+00, -4.6D-01, -4.7D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 2.865025 6 C pz 449 -2.524747 17 C pz
314 -2.463875 12 O pz 179 -2.281764 7 C pz
341 2.033019 13 C pz 422 1.733301 16 C pz
395 -1.635437 15 C pz 368 -1.108389 14 O pz
260 0.932316 10 C pz 476 0.803927 18 O pz
Vector 135 Occ=0.000000D+00 E= 4.210498D-01
MO Center= 6.7D-01, 6.3D-01, -2.2D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 14.729162 11 C py 420 10.951315 16 C px
176 -10.602501 7 C s 257 10.500596 10 C s
149 -10.184654 6 C s 446 10.032399 17 C s
151 9.519515 6 C py 123 9.272729 5 C px
70 -7.178410 3 C py 205 7.200224 8 C py
Vector 136 Occ=0.000000D+00 E= 4.256655D-01
MO Center= 5.7D-01, -1.7D-01, 1.7D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 50.408253 4 C s 69 -23.970092 3 C px
68 -23.672427 3 C s 96 -22.414661 4 C px
43 -21.135382 2 C py 448 20.508202 17 C py
122 20.116589 5 C s 203 -18.028542 8 C s
420 -17.960108 16 C px 285 16.015707 11 C px
Vector 137 Occ=0.000000D+00 E= 4.325762D-01
MO Center= -1.8D+00, 3.4D-02, 2.2D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 5.545482 8 C pz 233 -2.828109 9 O pz
260 -2.819253 10 C pz 179 -2.516297 7 C pz
314 -1.226625 12 O pz 287 1.188610 11 C pz
449 -1.046869 17 C pz 44 -0.979945 2 C pz
152 0.967905 6 C pz 476 0.741886 18 O pz
Vector 138 Occ=0.000000D+00 E= 4.368450D-01
MO Center= 7.3D-01, -4.0D-01, -8.5D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.395203 3 C s 286 -10.386515 11 C py
151 -9.730447 6 C py 177 8.544910 7 C px
122 -8.062550 5 C s 258 -8.071025 10 C px
392 7.897934 15 C s 97 -7.838006 4 C py
69 7.155491 3 C px 284 -6.654109 11 C s
Vector 139 Occ=0.000000D+00 E= 4.398367D-01
MO Center= 3.1D-01, -1.1D+00, -3.5D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 45.349383 4 C s 419 -37.504867 16 C s
338 35.944256 13 C s 393 -27.157522 15 C px
420 -27.095675 16 C px 43 -24.923760 2 C py
392 24.979697 15 C s 177 24.001838 7 C px
151 -23.755969 6 C py 258 -19.257708 10 C px
Vector 140 Occ=0.000000D+00 E= 4.436121D-01
MO Center= 1.0D+00, -3.0D-01, 2.0D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 18.068678 6 C py 176 -17.614759 7 C s
286 17.683433 11 C py 284 15.792213 11 C s
257 14.531370 10 C s 338 11.996644 13 C s
178 9.356810 7 C py 259 8.893025 10 C py
41 -8.559332 2 C s 419 -8.343587 16 C s
Vector 141 Occ=0.000000D+00 E= 4.470308D-01
MO Center= 1.7D-01, -1.1D+00, -1.4D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 23.899688 7 C s 257 -23.165220 10 C s
151 -16.989384 6 C py 286 -17.002215 11 C py
338 -16.127091 13 C s 178 -14.500007 7 C py
419 12.680183 16 C s 259 -12.244674 10 C py
41 12.072786 2 C s 43 11.779838 2 C py
Vector 142 Occ=0.000000D+00 E= 4.542712D-01
MO Center= -7.3D-01, 3.2D-01, -3.4D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 26.882798 4 C s 338 22.982839 13 C s
419 -22.671511 16 C s 420 -22.204610 16 C px
393 -20.896015 15 C px 394 -16.192335 15 C py
69 -15.219699 3 C px 340 -15.163143 13 C py
43 -15.067571 2 C py 446 -15.111593 17 C s
Vector 143 Occ=0.000000D+00 E= 4.580390D-01
MO Center= 3.8D-01, -6.9D-01, -6.6D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 12.770038 8 C py 95 -8.637545 4 C s
177 8.401436 7 C px 446 8.364319 17 C s
14 8.141880 1 O s 257 8.051860 10 C s
151 7.790309 6 C py 176 -7.810598 7 C s
339 -6.727298 13 C px 43 6.465064 2 C py
Vector 144 Occ=0.000000D+00 E= 4.643403D-01
MO Center= -9.7D-01, -9.1D-01, 1.6D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 14.334859 7 C py 259 13.750050 10 C py
392 13.201022 15 C s 95 11.943673 4 C s
473 11.770236 18 O s 43 -9.887894 2 C py
149 -9.786916 6 C s 176 -8.902177 7 C s
286 8.776267 11 C py 177 8.721980 7 C px
Vector 145 Occ=0.000000D+00 E= 4.767413D-01
MO Center= 8.4D-01, -6.8D-01, -5.5D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.550965 3 C s 96 9.816138 4 C px
259 9.236516 10 C py 122 -9.172830 5 C s
392 7.604152 15 C s 286 -7.277506 11 C py
340 7.140678 13 C py 285 -6.558101 11 C px
284 -6.487036 11 C s 124 -6.269237 5 C py
Vector 146 Occ=0.000000D+00 E= 4.791112D-01
MO Center= 2.7D+00, -1.3D+00, 3.2D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 8.423199 11 C pz 341 -8.113101 13 C pz
260 -5.057855 10 C pz 395 3.762486 15 C pz
368 3.015833 14 O pz 449 3.024345 17 C pz
422 -2.433970 16 C pz 314 -2.259082 12 O pz
125 0.678859 5 C pz 152 -0.647132 6 C pz
Vector 147 Occ=0.000000D+00 E= 4.827971D-01
MO Center= 1.0D-01, -1.5D-02, -5.9D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 5.166926 17 C px 393 4.836481 15 C px
178 4.439020 7 C py 285 3.997797 11 C px
394 -3.872993 15 C py 530 -3.659249 23 H s
97 3.597569 4 C py 258 -3.393787 10 C px
96 3.357396 4 C px 205 -3.312981 8 C py
Vector 148 Occ=0.000000D+00 E= 4.965227D-01
MO Center= 8.0D-01, -1.2D-01, -7.1D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 -9.787891 10 C py 122 9.311129 5 C s
150 -8.161904 6 C px 178 -7.853287 7 C py
123 7.478751 5 C px 68 -6.943061 3 C s
394 -6.747628 15 C py 96 -6.535304 4 C px
530 -5.449447 23 H s 284 5.289904 11 C s
Vector 149 Occ=0.000000D+00 E= 5.009272D-01
MO Center= 1.9D-01, -8.8D-01, 1.6D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 12.718984 10 C px 421 11.183312 16 C py
285 -10.420790 11 C px 95 9.943309 4 C s
204 -9.468387 8 C px 177 9.378865 7 C px
392 8.129831 15 C s 340 7.985067 13 C py
311 -7.572821 12 O s 339 7.215172 13 C px
Vector 150 Occ=0.000000D+00 E= 5.066536D-01
MO Center= 1.8D-01, 1.2D+00, -1.5D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 -12.556426 8 C py 176 12.011693 7 C s
95 10.826086 4 C s 257 -10.633204 10 C s
258 10.078804 10 C px 177 -9.955529 7 C px
419 8.481170 16 C s 122 7.636699 5 C s
42 7.428602 2 C px 68 -7.238617 3 C s
Vector 151 Occ=0.000000D+00 E= 5.145225D-01
MO Center= -2.6D-01, -4.8D-01, -1.9D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 21.420759 4 C s 149 -21.477867 6 C s
68 16.467669 3 C s 122 -16.468899 5 C s
392 16.104294 15 C s 340 15.158405 13 C py
284 -13.671521 11 C s 97 -13.172149 4 C py
394 13.104315 15 C py 419 12.629166 16 C s
Vector 152 Occ=0.000000D+00 E= 5.254927D-01
MO Center= -2.2D-01, -2.4D-01, -1.4D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 29.326531 8 C py 257 23.433036 10 C s
176 -23.031884 7 C s 446 20.241308 17 C s
151 19.545661 6 C py 286 16.694056 11 C py
41 -15.946734 2 C s 68 14.212743 3 C s
258 -13.797628 10 C px 420 12.719149 16 C px
Vector 153 Occ=0.000000D+00 E= 5.351136D-01
MO Center= 1.5D-01, -4.1D-01, -1.4D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 31.736708 8 C py 176 -21.275163 7 C s
419 -21.143682 16 C s 257 20.651041 10 C s
68 17.524095 3 C s 338 16.511184 13 C s
446 15.701585 17 C s 177 14.018365 7 C px
41 -13.355104 2 C s 258 -12.996226 10 C px
Vector 154 Occ=0.000000D+00 E= 5.464787D-01
MO Center= -6.1D-01, 3.7D-01, -8.3D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 22.393538 8 C py 446 15.993504 17 C s
257 14.053619 10 C s 176 -12.189268 7 C s
41 -11.646601 2 C s 151 11.624519 6 C py
393 9.603892 15 C px 178 -8.704873 7 C py
259 -8.235242 10 C py 420 7.441013 16 C px
Vector 155 Occ=0.000000D+00 E= 5.521851D-01
MO Center= -4.8D-01, -7.4D-01, -5.1D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 14.284718 8 C py 95 -12.841473 4 C s
446 9.672209 17 C s 176 -9.568172 7 C s
284 9.434213 11 C s 392 -9.182624 15 C s
257 8.724706 10 C s 447 -7.531073 17 C px
419 -7.139874 16 C s 420 6.541091 16 C px
Vector 156 Occ=0.000000D+00 E= 5.646032D-01
MO Center= -5.0D-01, -3.2D-01, -7.2D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 13.226690 4 C s 177 11.123814 7 C px
205 10.881342 8 C py 68 9.623913 3 C s
258 -9.486807 10 C px 122 -8.022598 5 C s
41 -6.638260 2 C s 149 -6.624313 6 C s
392 6.378313 15 C s 284 -6.297169 11 C s
Vector 157 Occ=0.000000D+00 E= 5.760339D-01
MO Center= 1.6D-01, 1.0D-01, -2.3D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 -11.835517 15 C s 205 10.968999 8 C py
284 8.981443 11 C s 446 8.672607 17 C s
151 8.563632 6 C py 97 7.778148 4 C py
95 -7.695519 4 C s 70 -7.386347 3 C py
176 -7.377487 7 C s 41 -6.478410 2 C s
Vector 158 Occ=0.000000D+00 E= 5.844824D-01
MO Center= -4.3D-01, -8.5D-01, -4.5D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 18.425880 4 C s 43 -13.787865 2 C py
419 -12.232032 16 C s 338 11.996025 13 C s
393 -10.816010 15 C px 151 -10.578906 6 C py
420 -10.524280 16 C px 340 -10.434307 13 C py
69 -9.628605 3 C px 203 -9.278622 8 C s
Vector 159 Occ=0.000000D+00 E= 5.908326D-01
MO Center= 6.2D-01, 3.2D+00, -1.2D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 2.096577 6 C pz 44 1.789632 2 C pz
71 -1.327803 3 C pz 125 -1.257015 5 C pz
179 -1.218984 7 C pz 206 -0.771114 8 C pz
341 -0.772610 13 C pz 314 -0.619393 12 O pz
17 -0.434401 1 O pz 94 0.428954 4 C pz
Vector 160 Occ=0.000000D+00 E= 5.954933D-01
MO Center= 1.1D+00, 9.9D-02, 1.3D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 14.869152 11 C py 284 10.526895 11 C s
258 8.429210 10 C px 176 -8.175976 7 C s
340 -8.086943 13 C py 365 7.377022 14 O s
446 7.147519 17 C s 257 6.926953 10 C s
177 -6.557987 7 C px 69 -6.300326 3 C px
Vector 161 Occ=0.000000D+00 E= 6.137243D-01
MO Center= 3.9D-01, 2.6D+00, -6.2D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 8.414013 11 C py 258 8.221428 10 C px
178 7.968368 7 C py 284 6.414360 11 C s
177 -6.219758 7 C px 257 6.135105 10 C s
176 -5.622832 7 C s 313 5.610721 12 O py
42 5.543163 2 C px 285 -5.217338 11 C px
Vector 162 Occ=0.000000D+00 E= 6.164693D-01
MO Center= -1.2D-01, -8.7D-01, -9.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 16.540901 4 C s 205 -15.589189 8 C py
257 -14.164276 10 C s 151 -13.672110 6 C py
446 -12.813206 17 C s 68 -11.188289 3 C s
176 10.730191 7 C s 420 -10.068417 16 C px
230 8.978409 9 O s 448 8.878240 17 C py
Vector 163 Occ=0.000000D+00 E= 6.237824D-01
MO Center= 3.6D-02, 2.7D+00, 8.1D-04, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.029860 8 C pz 152 -0.882711 6 C pz
67 0.874787 3 C pz 287 0.833753 11 C pz
260 -0.742130 10 C pz 94 0.639874 4 C pz
125 0.635576 5 C pz 63 -0.571526 3 C pz
40 0.483433 2 C pz 98 -0.443589 4 C pz
Vector 164 Occ=0.000000D+00 E= 6.350719D-01
MO Center= 7.1D-02, 2.1D-01, -1.4D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.901701 10 C pz 449 -1.823359 17 C pz
287 -1.408170 11 C pz 44 -0.974807 2 C pz
422 0.834617 16 C pz 148 -0.791121 6 C pz
314 0.612825 12 O pz 283 -0.591655 11 C pz
179 0.578138 7 C pz 341 0.558880 13 C pz
Vector 165 Occ=0.000000D+00 E= 6.383796D-01
MO Center= 5.3D-01, 1.2D+00, 1.4D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 9.388853 6 C py 340 8.542212 13 C py
69 6.884844 3 C px 393 6.642282 15 C px
43 5.862182 2 C py 448 -5.637527 17 C py
42 -5.424126 2 C px 95 -4.959691 4 C s
420 4.956508 16 C px 96 4.577339 4 C px
Vector 166 Occ=0.000000D+00 E= 6.417821D-01
MO Center= 3.9D-01, -1.4D+00, 3.2D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.233726 8 C pz 422 1.130003 16 C pz
449 -1.127269 17 C pz 71 0.702361 3 C pz
68 -0.614028 3 C s 98 -0.560091 4 C pz
341 -0.506948 13 C pz 418 -0.502309 16 C pz
121 0.490317 5 C pz 44 -0.486800 2 C pz
Vector 167 Occ=0.000000D+00 E= 6.420071D-01
MO Center= 3.2D-01, 1.3D+00, -1.2D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.617644 3 C s 419 -13.986757 16 C s
122 -12.782268 5 C s 177 12.461929 7 C px
257 11.295286 10 C s 338 10.936120 13 C s
258 -10.093323 10 C px 176 -10.041778 7 C s
205 8.568910 8 C py 178 7.962547 7 C py
Vector 168 Occ=0.000000D+00 E= 6.485800D-01
MO Center= 8.1D-01, -1.9D+00, -2.0D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 9.029879 10 C px 177 -8.170818 7 C px
393 -8.175261 15 C px 68 -7.833384 3 C s
340 -7.736560 13 C py 205 -7.546062 8 C py
122 6.843322 5 C s 151 -6.520324 6 C py
446 -6.243949 17 C s 257 -5.747311 10 C s
Vector 169 Occ=0.000000D+00 E= 6.508616D-01
MO Center= 5.4D-01, 1.1D+00, 3.9D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.660137 3 C pz 179 1.612696 7 C pz
287 1.596094 11 C pz 44 -1.410883 2 C pz
98 -1.228846 4 C pz 260 -1.199610 10 C pz
152 -1.173616 6 C pz 422 -0.865457 16 C pz
449 0.862966 17 C pz 67 -0.812565 3 C pz
Vector 170 Occ=0.000000D+00 E= 6.519214D-01
MO Center= -1.1D+00, 2.8D+00, -2.4D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 30.750098 4 C s 69 -19.703644 3 C px
68 -16.702331 3 C s 122 14.606975 5 C s
149 -13.488685 6 C s 96 -12.787224 4 C px
258 11.916328 10 C px 43 -11.244148 2 C py
41 -10.868005 2 C s 489 -9.377790 19 H s
Vector 171 Occ=0.000000D+00 E= 6.701888D-01
MO Center= 1.5D-01, -1.7D+00, 1.1D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.905766 7 C pz 206 -1.705534 8 C pz
152 -1.221664 6 C pz 287 1.030851 11 C pz
418 -0.894722 16 C pz 341 -0.820254 13 C pz
71 0.764917 3 C pz 98 -0.713324 4 C pz
67 -0.683575 3 C pz 44 -0.625500 2 C pz
Vector 172 Occ=0.000000D+00 E= 6.768332D-01
MO Center= -1.1D+00, -8.4D-01, -5.9D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -25.121633 16 C s 338 23.438051 13 C s
95 18.195382 4 C s 420 -15.484322 16 C px
176 -15.376884 7 C s 43 -13.748262 2 C py
392 13.594627 15 C s 393 -12.513257 15 C px
258 -12.444041 10 C px 68 11.321745 3 C s
Vector 173 Occ=0.000000D+00 E= 6.837792D-01
MO Center= 6.2D-01, 1.3D+00, 1.7D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 10.884934 11 C s 338 10.566987 13 C s
122 9.288653 5 C s 96 -9.070150 4 C px
419 -8.760355 16 C s 68 -8.342608 3 C s
340 -8.047140 13 C py 151 7.949959 6 C py
392 -7.803210 15 C s 41 -6.982551 2 C s
Vector 174 Occ=0.000000D+00 E= 6.919729D-01
MO Center= 6.4D-02, -1.7D+00, -9.6D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 22.773067 4 C s 68 -17.617109 3 C s
122 15.062377 5 C s 257 -15.074989 10 C s
176 13.318260 7 C s 448 12.762555 17 C py
205 -12.064924 8 C py 96 -11.139846 4 C px
420 -10.574031 16 C px 258 9.962272 10 C px
Vector 175 Occ=0.000000D+00 E= 7.006036D-01
MO Center= 6.4D-01, 2.0D+00, 3.1D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 1.747085 4 C pz 125 -1.677708 5 C pz
94 -1.491360 4 C pz 121 1.437767 5 C pz
260 1.389730 10 C pz 71 -0.861214 3 C pz
449 -0.849611 17 C pz 395 -0.772129 15 C pz
422 0.741089 16 C pz 206 -0.637798 8 C pz
Vector 176 Occ=0.000000D+00 E= 7.024349D-01
MO Center= 8.2D-02, -3.6D-01, -3.9D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 18.936318 6 C py 286 17.734269 11 C py
257 15.230292 10 C s 176 -15.078063 7 C s
446 12.206608 17 C s 41 -12.019315 2 C s
205 11.123034 8 C py 420 7.878366 16 C px
149 -7.475042 6 C s 394 7.378307 15 C py
Vector 177 Occ=0.000000D+00 E= 7.057482D-01
MO Center= -2.6D-01, -4.2D-01, 7.0D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 11.093535 11 C py 420 8.677517 16 C px
419 8.153357 16 C s 338 -7.414923 13 C s
446 7.408438 17 C s 151 7.241477 6 C py
392 -7.220835 15 C s 549 5.853951 25 H s
258 5.409305 10 C px 177 -5.318212 7 C px
Vector 178 Occ=0.000000D+00 E= 7.129958D-01
MO Center= -3.0D-01, 1.1D+00, -2.7D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 6.153434 7 C pz 152 -3.048826 6 C pz
44 -2.788928 2 C pz 206 -2.422533 8 C pz
287 -1.911337 11 C pz 125 1.725594 5 C pz
341 1.527871 13 C pz 98 -1.349183 4 C pz
71 1.218632 3 C pz 40 -1.086649 2 C pz
Vector 179 Occ=0.000000D+00 E= 7.183696D-01
MO Center= 4.3D-03, -1.7D-01, 3.2D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.465440 7 C pz 152 -2.024639 6 C pz
206 -1.509060 8 C pz 395 1.340400 15 C pz
341 -1.162015 13 C pz 67 1.067778 3 C pz
391 -1.070268 15 C pz 40 -1.061991 2 C pz
422 -0.875640 16 C pz 260 0.852241 10 C pz
Vector 180 Occ=0.000000D+00 E= 7.229449D-01
MO Center= 2.3D-01, -6.4D-01, -1.5D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 3.796471 10 C pz 287 -2.624646 11 C pz
395 -2.260330 15 C pz 449 -2.141897 17 C pz
422 2.106155 16 C pz 341 1.893366 13 C pz
44 1.508750 2 C pz 71 -1.150631 3 C pz
206 -1.102898 8 C pz 391 1.106972 15 C pz
Vector 181 Occ=0.000000D+00 E= 7.252736D-01
MO Center= -7.7D-01, 5.2D-01, 2.5D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -17.674947 11 C py 149 17.179193 6 C s
257 -14.610152 10 C s 176 14.110437 7 C s
95 -13.102746 4 C s 151 -12.229125 6 C py
41 11.763153 2 C s 43 10.801323 2 C py
446 -8.710143 17 C s 392 -8.539759 15 C s
Vector 182 Occ=0.000000D+00 E= 7.295367D-01
MO Center= -5.4D-01, 4.3D-01, -2.1D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 11.306434 7 C s 257 -10.247465 10 C s
338 -7.977824 13 C s 41 7.886454 2 C s
43 7.427663 2 C py 419 7.413057 16 C s
149 7.368100 6 C s 95 -7.165532 4 C s
69 6.826644 3 C px 151 -6.859766 6 C py
Vector 183 Occ=0.000000D+00 E= 7.414451D-01
MO Center= 4.2D-02, 6.9D-01, 2.2D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 13.558245 7 C s 286 -13.245047 11 C py
257 -12.128470 10 C s 178 -7.224564 7 C py
446 -7.119225 17 C s 205 -6.988650 8 C py
151 -6.668559 6 C py 95 6.393251 4 C s
258 6.178782 10 C px 68 -6.099562 3 C s
Vector 184 Occ=0.000000D+00 E= 7.437759D-01
MO Center= 3.2D-01, -3.8D-01, 1.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 15.333503 6 C py 286 12.496317 11 C py
446 12.467103 17 C s 257 10.745042 10 C s
205 9.308774 8 C py 394 9.187701 15 C py
420 9.164744 16 C px 393 9.087084 15 C px
419 8.184999 16 C s 176 -7.908876 7 C s
Vector 185 Occ=0.000000D+00 E= 7.445225D-01
MO Center= -3.3D-01, 3.5D-01, -1.4D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 6.225233 10 C pz 287 -3.827870 11 C pz
449 -2.698656 17 C pz 206 -2.476627 8 C pz
341 1.799023 13 C pz 125 1.719053 5 C pz
179 1.627707 7 C pz 98 -1.533230 4 C pz
152 -1.421222 6 C pz 71 1.153062 3 C pz
Vector 186 Occ=0.000000D+00 E= 7.592791D-01
MO Center= -1.8D-01, 2.9D-01, 8.4D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 11.487902 13 C s 419 -10.211011 16 C s
284 9.703743 11 C s 176 -8.655308 7 C s
69 -8.103351 3 C px 340 -7.943530 13 C py
286 7.214036 11 C py 124 6.827919 5 C py
393 -6.845071 15 C px 41 -6.252120 2 C s
Vector 187 Occ=0.000000D+00 E= 7.614468D-01
MO Center= -4.7D-02, -1.1D-01, -5.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 2.190098 11 C pz 152 -1.709475 6 C pz
341 -1.340822 13 C pz 175 1.054923 7 C pz
44 0.989757 2 C pz 148 0.971676 6 C pz
422 -0.914228 16 C pz 40 -0.819530 2 C pz
125 0.798545 5 C pz 395 0.800186 15 C pz
Vector 188 Occ=0.000000D+00 E= 7.680966D-01
MO Center= 2.0D-01, -2.7D-01, 3.4D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 15.735246 4 C s 151 14.017378 6 C py
149 -13.760844 6 C s 41 -12.779288 2 C s
257 12.190504 10 C s 286 12.185568 11 C py
176 -11.921933 7 C s 205 9.129367 8 C py
177 8.040993 7 C px 446 7.906755 17 C s
Vector 189 Occ=0.000000D+00 E= 7.686139D-01
MO Center= -7.2D-02, -7.9D-01, 1.3D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 1.690198 11 C pz 445 1.374366 17 C pz
152 -1.036279 6 C pz 341 -0.989512 13 C pz
283 -0.901620 11 C pz 418 -0.854217 16 C pz
449 -0.818728 17 C pz 44 0.803761 2 C pz
256 -0.804232 10 C pz 422 0.708988 16 C pz
Vector 190 Occ=0.000000D+00 E= 7.750324D-01
MO Center= -1.4D-01, -7.8D-01, 4.8D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.523223 7 C pz 152 -2.190749 6 C pz
44 -2.059080 2 C pz 202 -1.357517 8 C pz
422 1.230033 16 C pz 337 -1.196087 13 C pz
287 1.129419 11 C pz 395 -1.133421 15 C pz
71 1.113227 3 C pz 260 -1.091790 10 C pz
Vector 191 Occ=0.000000D+00 E= 7.804907D-01
MO Center= 9.5D-02, 1.0D+00, -2.6D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 19.384908 7 C s 151 -17.287773 6 C py
257 -16.512760 10 C s 338 -14.931166 13 C s
419 13.252822 16 C s 284 -12.434522 11 C s
41 12.071514 2 C s 205 -11.970489 8 C py
286 -11.648272 11 C py 97 -11.253350 4 C py
Vector 192 Occ=0.000000D+00 E= 7.831487D-01
MO Center= 3.7D-01, -5.0D-01, 4.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.604999 7 C pz 152 -2.168068 6 C pz
287 1.813761 11 C pz 206 -1.571340 8 C pz
337 -1.528848 13 C pz 449 1.242081 17 C pz
260 -1.094212 10 C pz 40 -0.938239 2 C pz
202 0.777516 8 C pz 391 0.765903 15 C pz
Vector 193 Occ=0.000000D+00 E= 7.964506D-01
MO Center= -2.8D-01, 1.5D+00, -3.2D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 30.182469 4 C s 392 19.270458 15 C s
149 -17.843582 6 C s 43 -14.985538 2 C py
69 -11.080410 3 C px 178 10.537103 7 C py
203 -10.171492 8 C s 177 9.536137 7 C px
41 -8.905112 2 C s 286 8.499939 11 C py
Vector 194 Occ=0.000000D+00 E= 8.018364D-01
MO Center= 6.2D-01, 1.7D+00, 3.1D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -1.674314 11 C pz 260 1.597409 10 C pz
449 -1.398697 17 C pz 341 1.331022 13 C pz
422 1.143277 16 C pz 395 -1.034651 15 C pz
179 -0.832788 7 C pz 283 0.816516 11 C pz
445 0.790565 17 C pz 67 -0.683492 3 C pz
Vector 195 Occ=0.000000D+00 E= 8.084975D-01
MO Center= 1.8D-01, -1.8D+00, 5.3D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 11.580209 10 C s 122 -11.464424 5 C s
421 -11.451248 16 C py 68 11.285762 3 C s
394 11.220114 15 C py 446 11.098685 17 C s
205 10.396697 8 C py 95 -9.898313 4 C s
96 9.901834 4 C px 393 8.917758 15 C px
Vector 196 Occ=0.000000D+00 E= 8.185975D-01
MO Center= 8.6D-02, -5.1D-01, 1.5D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 3.570465 10 C pz 287 -2.428923 11 C pz
449 -2.439351 17 C pz 179 -1.968466 7 C pz
152 1.734049 6 C pz 256 -1.462232 10 C pz
422 1.127403 16 C pz 341 0.899440 13 C pz
148 -0.873833 6 C pz 125 -0.786100 5 C pz
Vector 197 Occ=0.000000D+00 E= 8.303462D-01
MO Center= 9.5D-02, 4.2D-01, 4.0D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 5.247704 11 C pz 260 -5.205429 10 C pz
152 -4.770610 6 C pz 179 4.507940 7 C pz
44 -2.503891 2 C pz 341 -2.460175 13 C pz
125 2.260064 5 C pz 449 1.915267 17 C pz
175 -1.884881 7 C pz 148 1.562232 6 C pz
Vector 198 Occ=0.000000D+00 E= 8.338005D-01
MO Center= 3.7D-01, 2.1D+00, 3.0D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 38.988909 4 C s 149 -18.292883 6 C s
392 15.861487 15 C s 43 -13.313579 2 C py
203 -12.940952 8 C s 96 -12.839512 4 C px
97 -12.355092 4 C py 448 11.907016 17 C py
41 -10.061506 2 C s 69 -9.876344 3 C px
Vector 199 Occ=0.000000D+00 E= 8.440871D-01
MO Center= -8.6D-01, 2.8D-01, 1.1D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.225064 7 C pz 445 0.996575 17 C pz
179 -0.989258 7 C pz 44 0.788713 2 C pz
283 0.758530 11 C pz 40 -0.738948 2 C pz
152 0.708299 6 C pz 449 -0.673233 17 C pz
422 0.666346 16 C pz 496 0.632916 19 H pz
Vector 200 Occ=0.000000D+00 E= 8.506799D-01
MO Center= 4.1D-01, 5.5D-02, -1.1D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 14.623918 4 C s 176 9.579792 7 C s
178 -9.263857 7 C py 419 9.205356 16 C s
257 -8.645496 10 C s 338 -8.137503 13 C s
258 7.399204 10 C px 97 -6.589537 4 C py
259 -6.404757 10 C py 284 -6.274176 11 C s
Vector 201 Occ=0.000000D+00 E= 8.572099D-01
MO Center= 9.5D-01, -1.8D+00, -1.9D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 12.824993 7 C s 419 12.224886 16 C s
338 -12.055382 13 C s 95 -11.089776 4 C s
257 -10.924659 10 C s 205 -10.108511 8 C py
41 9.409607 2 C s 258 8.950276 10 C px
43 8.642758 2 C py 177 -8.334580 7 C px
Vector 202 Occ=0.000000D+00 E= 8.658204D-01
MO Center= -3.1D-01, 1.1D+00, 7.1D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 17.554647 4 C s 69 -7.768515 3 C px
448 7.735805 17 C py 43 -6.727244 2 C py
123 -6.686815 5 C px 420 -6.349551 16 C px
64 5.868511 3 C s 177 -5.760426 7 C px
257 -5.661928 10 C s 91 -5.566667 4 C s
Vector 203 Occ=0.000000D+00 E= 8.666619D-01
MO Center= 3.6D-01, -8.6D-01, 2.7D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.460877 7 C pz 314 1.327722 12 O pz
148 -1.317647 6 C pz 283 -1.241091 11 C pz
206 -1.230909 8 C pz 256 1.035544 10 C pz
175 0.936300 7 C pz 260 0.939990 10 C pz
287 -0.839934 11 C pz 152 -0.734968 6 C pz
Vector 204 Occ=0.000000D+00 E= 8.711844D-01
MO Center= 2.9D-01, 1.5D+00, -4.9D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 6.591411 4 C s 68 5.504341 3 C s
421 -5.021810 16 C py 123 4.656355 5 C px
257 4.085029 10 C s 65 -3.874237 3 C px
178 3.543368 7 C py 39 -3.477658 2 C py
14 3.440232 1 O s 174 -3.400836 7 C py
Vector 205 Occ=0.000000D+00 E= 8.765757D-01
MO Center= 8.5D-01, -2.2D+00, 3.8D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 15.067970 6 C s 286 -13.385027 11 C py
95 -11.198773 4 C s 394 -10.514177 15 C py
176 9.900642 7 C s 259 -9.674393 10 C py
392 -9.712832 15 C s 122 8.802144 5 C s
257 -8.339426 10 C s 68 -7.395578 3 C s
Vector 206 Occ=0.000000D+00 E= 8.826059D-01
MO Center= 1.8D-03, 2.4D+00, -8.1D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -9.278916 3 C s 64 8.916900 3 C s
151 8.535853 6 C py 69 -8.177558 3 C px
205 -8.013890 8 C py 122 7.772566 5 C s
95 6.445526 4 C s 70 5.861003 3 C py
286 5.864131 11 C py 92 4.914927 4 C px
Vector 207 Occ=0.000000D+00 E= 8.921195D-01
MO Center= -2.9D-01, 3.2D-02, 5.8D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -0.775162 3 C pz 148 -0.736549 6 C pz
40 0.726763 2 C pz 121 0.667405 5 C pz
337 -0.625553 13 C pz 418 0.613312 16 C pz
283 0.593151 11 C pz 125 -0.555713 5 C pz
152 0.534439 6 C pz 445 -0.455864 17 C pz
Vector 208 Occ=0.000000D+00 E= 8.964126D-01
MO Center= 2.0D-01, -2.1D-01, 2.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 6.957357 15 C s 151 -5.042178 6 C py
415 -4.941896 16 C s 118 4.873273 5 C s
70 -4.534400 3 C py 205 4.475814 8 C py
258 -4.086594 10 C px 259 -3.627309 10 C py
123 3.252336 5 C px 253 3.069261 10 C s
Vector 209 Occ=0.000000D+00 E= 9.070980D-01
MO Center= 2.4D-02, -3.5D-01, 7.0D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 15.244464 13 C s 419 -15.268774 16 C s
176 -10.875147 7 C s 393 -9.417357 15 C px
340 -7.454336 13 C py 43 -7.175630 2 C py
284 6.779045 11 C s 257 6.680674 10 C s
41 -6.569677 2 C s 259 5.857546 10 C py
Vector 210 Occ=0.000000D+00 E= 9.141281D-01
MO Center= 8.4D-02, -3.9D-01, -5.6D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 9.147656 11 C py 284 6.778592 11 C s
68 -6.736548 3 C s 151 5.903455 6 C py
69 -5.637219 3 C px 122 5.096584 5 C s
392 -5.079043 15 C s 96 -4.732797 4 C px
177 -4.699018 7 C px 124 4.580123 5 C py
Vector 211 Occ=0.000000D+00 E= 9.163457D-01
MO Center= 2.4D-01, 2.2D-01, 6.2D-04, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 1.746052 10 C pz 283 -1.653146 11 C pz
148 -1.201772 6 C pz 337 1.130046 13 C pz
202 -1.019081 8 C pz 175 0.907878 7 C pz
121 0.796519 5 C pz 391 -0.741391 15 C pz
179 0.689167 7 C pz 445 -0.659690 17 C pz
Vector 212 Occ=0.000000D+00 E= 9.191670D-01
MO Center= 7.1D-01, -1.5D-02, 5.6D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 23.391384 4 C s 392 12.741517 15 C s
118 9.809183 5 C s 151 -9.766681 6 C py
149 -9.013818 6 C s 420 -8.645292 16 C px
43 -7.708581 2 C py 177 7.667839 7 C px
203 -7.348702 8 C s 284 -7.070106 11 C s
Vector 213 Occ=0.000000D+00 E= 9.242825D-01
MO Center= 4.9D-01, 1.1D+00, -2.6D-04, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 13.661867 8 C py 68 8.323853 3 C s
177 8.278912 7 C px 259 -7.808779 10 C py
258 -6.271424 10 C px 122 -6.096586 5 C s
446 5.979869 17 C s 178 -5.132387 7 C py
173 4.937611 7 C px 145 -4.547914 6 C s
Vector 214 Occ=0.000000D+00 E= 9.324250D-01
MO Center= -6.2D-01, 8.1D-01, -2.4D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.707442 8 C pz 256 -1.691254 10 C pz
283 1.553373 11 C pz 175 -1.062993 7 C pz
94 -0.851231 4 C pz 314 -0.841725 12 O pz
67 0.793992 3 C pz 152 0.685829 6 C pz
148 0.628271 6 C pz 233 -0.537901 9 O pz
Vector 215 Occ=0.000000D+00 E= 9.387899D-01
MO Center= 3.0D-02, -4.1D-01, 8.8D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 7.705650 6 C py 419 6.711927 16 C s
420 6.277297 16 C px 393 6.106756 15 C px
446 6.032524 17 C s 258 5.720639 10 C px
338 -5.573000 13 C s 199 5.494493 8 C s
95 -5.057658 4 C s 174 4.643665 7 C py
Vector 216 Occ=0.000000D+00 E= 9.445283D-01
MO Center= 5.6D-01, -2.2D-01, -8.3D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 27.764646 4 C s 151 -14.126190 6 C py
393 -12.343517 15 C px 420 -12.247269 16 C px
448 10.896655 17 C py 203 -9.746801 8 C s
43 -9.407881 2 C py 340 -9.267616 13 C py
69 -9.159475 3 C px 388 -8.850269 15 C s
Vector 217 Occ=0.000000D+00 E= 9.495450D-01
MO Center= 2.0D-01, 6.9D-01, -4.5D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.638627 2 C py 65 7.131913 3 C px
95 -7.091555 4 C s 43 6.839082 2 C py
147 -6.856629 6 C py 174 6.026242 7 C py
118 5.962680 5 C s 120 -5.674855 5 C py
442 5.362654 17 C s 149 5.107399 6 C s
Vector 218 Occ=0.000000D+00 E= 9.605885D-01
MO Center= 3.7D-01, -1.4D+00, 1.2D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 0.770672 10 C pz 418 -0.571500 16 C pz
175 0.508120 7 C pz 148 -0.497425 6 C pz
256 -0.451243 10 C pz 391 0.447364 15 C pz
287 -0.431398 11 C pz 294 -0.428263 11 C d -1
337 -0.426634 13 C pz 395 -0.419402 15 C pz
Vector 219 Occ=0.000000D+00 E= 9.638611D-01
MO Center= -1.2D-01, -1.1D+00, 3.8D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
418 -1.023077 16 C pz 391 0.986083 15 C pz
148 -0.670912 6 C pz 175 0.658049 7 C pz
202 -0.619840 8 C pz 152 0.602876 6 C pz
287 -0.581321 11 C pz 445 0.559410 17 C pz
40 -0.504342 2 C pz 67 0.476185 3 C pz
Vector 220 Occ=0.000000D+00 E= 9.701022D-01
MO Center= 4.5D-01, -2.7D-01, -1.8D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 10.247429 4 C s 392 8.262860 15 C s
43 -8.056681 2 C py 146 7.921655 6 C px
173 6.797871 7 C px 149 -6.495117 6 C s
178 6.092542 7 C py 199 5.762538 8 C s
64 5.001022 3 C s 336 5.018515 13 C py
Vector 221 Occ=0.000000D+00 E= 9.950016D-01
MO Center= 6.8D-01, -4.8D-01, -1.9D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 11.127041 11 C py 151 9.351262 6 C py
176 -8.499031 7 C s 257 7.953198 10 C s
178 7.165059 7 C py 259 6.530719 10 C py
284 6.373539 11 C s 95 -5.792434 4 C s
334 5.008629 13 C s 38 4.904858 2 C px
Vector 222 Occ=0.000000D+00 E= 9.976696D-01
MO Center= -7.3D-03, 8.9D-01, -1.0D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 11.176560 12 O s 199 -10.041160 8 C s
259 -7.077864 10 C py 388 6.944916 15 C s
177 -6.808520 7 C px 68 -6.421962 3 C s
95 6.201077 4 C s 282 -5.819661 11 C py
147 5.467400 6 C py 178 -5.473183 7 C py
Vector 223 Occ=0.000000D+00 E= 9.990368D-01
MO Center= 6.2D-01, 3.1D-01, 9.1D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 -1.102553 15 C pz 337 1.082836 13 C pz
418 0.985487 16 C pz 283 -0.863793 11 C pz
256 0.787149 10 C pz 445 -0.771859 17 C pz
121 -0.572349 5 C pz 148 0.563070 6 C pz
125 0.414788 5 C pz 161 -0.411119 6 C d 1
Vector 224 Occ=0.000000D+00 E= 1.000155D+00
MO Center= 2.3D-01, -1.7D+00, -1.8D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
444 8.845328 17 C py 419 8.637452 16 C s
338 -8.281433 13 C s 416 -7.948496 16 C px
259 -7.822905 10 C py 253 -7.307320 10 C s
178 -6.958486 7 C py 393 6.802950 15 C px
176 5.955828 7 C s 335 5.822763 13 C px
Vector 225 Occ=0.000000D+00 E= 1.013842D+00
MO Center= -5.3D-01, -8.5D-01, 1.9D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
444 -9.005695 17 C py 95 8.534565 4 C s
281 -7.516878 11 C px 334 6.738877 13 C s
286 6.679715 11 C py 473 -6.683041 18 O s
149 -6.535592 6 C s 254 -6.553386 10 C px
230 6.214022 9 O s 255 -5.967825 10 C py
Vector 226 Occ=0.000000D+00 E= 1.036093D+00
MO Center= 4.0D-02, 1.3D+00, -9.5D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 11.508020 6 C py 419 10.726900 16 C s
446 9.493693 17 C s 286 9.397534 11 C py
393 8.853754 15 C px 313 8.655163 12 O py
420 7.954986 16 C px 178 -7.710206 7 C py
392 -7.637928 15 C s 281 7.433029 11 C px
Vector 227 Occ=0.000000D+00 E= 1.039682D+00
MO Center= -3.9D-02, 1.2D+00, -1.4D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 8.302085 8 C py 311 -6.740082 12 O s
176 -5.891627 7 C s 419 -5.879075 16 C s
257 5.715912 10 C s 200 -5.598163 8 C px
14 5.307809 1 O s 68 5.026164 3 C s
338 5.039380 13 C s 230 -4.908972 9 O s
Vector 228 Occ=0.000000D+00 E= 1.052124D+00
MO Center= 8.8D-02, -8.2D-01, -8.1D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
443 -8.540941 17 C px 199 7.988014 8 C s
313 7.927177 12 O py 415 7.965132 16 C s
255 -7.795784 10 C py 258 7.729958 10 C px
473 -7.365213 18 O s 254 7.196819 10 C px
392 -6.208470 15 C s 284 5.648356 11 C s
Vector 229 Occ=0.000000D+00 E= 1.055555D+00
MO Center= 3.4D-01, -6.5D-01, 2.1D-04, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.258335 7 C pz 337 -1.024534 13 C pz
40 -0.943371 2 C pz 202 -0.856387 8 C pz
67 0.846393 3 C pz 283 0.676714 11 C pz
287 0.596279 11 C pz 148 -0.562567 6 C pz
391 0.550096 15 C pz 121 0.505794 5 C pz
Vector 230 Occ=0.000000D+00 E= 1.067741D+00
MO Center= -4.4D-01, -7.5D-02, 6.4D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 8.107109 4 C s 41 -7.557308 2 C s
14 7.032644 1 O s 172 -6.341816 7 C s
205 6.013125 8 C py 286 5.464748 11 C py
38 5.421432 2 C px 69 -5.332035 3 C px
311 -5.109427 12 O s 338 5.131034 13 C s
Vector 231 Occ=0.000000D+00 E= 1.083437D+00
MO Center= -2.3D-01, 9.4D-01, -3.0D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.336799 7 C pz 40 -1.131430 2 C pz
256 0.954284 10 C pz 445 -0.815664 17 C pz
202 -0.808302 8 C pz 67 0.764576 3 C pz
506 -0.751609 20 H pz 418 0.536952 16 C pz
546 -0.531376 24 H pz 44 -0.492850 2 C pz
Vector 232 Occ=0.000000D+00 E= 1.086585D+00
MO Center= -9.3D-02, -1.0D+00, -1.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.464374 3 C s 205 13.097733 8 C py
122 -10.970598 5 C s 95 -10.316569 4 C s
285 -10.343331 11 C px 96 8.848966 4 C px
420 7.359999 16 C px 257 7.297597 10 C s
69 7.139181 3 C px 150 6.120788 6 C px
Vector 233 Occ=0.000000D+00 E= 1.092408D+00
MO Center= 6.0D-03, 3.5D-01, 2.6D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 8.722043 6 C py 311 7.996894 12 O s
37 7.902077 2 C s 118 -7.581917 5 C s
338 -7.106446 13 C s 176 6.948875 7 C s
419 6.945866 16 C s 286 -6.612742 11 C py
200 -6.389389 8 C px 43 6.053900 2 C py
Vector 234 Occ=0.000000D+00 E= 1.098494D+00
MO Center= -1.3D-01, 3.3D-01, 2.4D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 8.733873 4 C s 151 -6.419412 6 C py
38 5.585739 2 C px 415 5.344315 16 C s
146 5.122286 6 C px 64 -4.971346 3 C s
392 4.857594 15 C s 280 -4.507362 11 C s
443 -4.482000 17 C px 311 -4.066092 12 O s
Vector 235 Occ=0.000000D+00 E= 1.113193D+00
MO Center= 6.4D-01, -7.2D-01, 5.1D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 12.149067 3 C s 336 -11.548836 13 C py
281 11.428705 11 C px 176 -9.555642 7 C s
254 9.364949 10 C px 388 -8.815532 15 C s
286 8.677388 11 C py 91 -8.403930 4 C s
415 8.430231 16 C s 257 8.205077 10 C s
Vector 236 Occ=0.000000D+00 E= 1.120759D+00
MO Center= 9.9D-01, 2.1D+00, -4.4D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.051354 5 C pz 94 -1.712078 4 C pz
148 -1.265230 6 C pz 256 -0.999803 10 C pz
526 -0.998778 22 H pz 67 0.983603 3 C pz
445 0.738635 17 C pz 506 -0.564926 20 H pz
105 0.522000 4 C d -1 98 0.496444 4 C pz
Vector 237 Occ=0.000000D+00 E= 1.130708D+00
MO Center= -1.9D-01, -1.7D-01, 4.0D-04, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.694200 3 C s 122 -10.241284 5 C s
177 8.784191 7 C px 257 8.068521 10 C s
205 7.669294 8 C py 176 -7.562982 7 C s
258 -7.292536 10 C px 282 -6.540820 11 C py
392 6.471894 15 C s 311 5.913890 12 O s
Vector 238 Occ=0.000000D+00 E= 1.132457D+00
MO Center= 2.3D-01, 1.3D+00, -5.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 1.332957 10 C pz 67 1.285098 3 C pz
94 -1.286123 4 C pz 152 -1.212222 6 C pz
283 -1.164138 11 C pz 179 1.111193 7 C pz
148 0.890739 6 C pz 175 -0.826514 7 C pz
287 0.585119 11 C pz 132 0.576308 5 C d -1
Vector 239 Occ=0.000000D+00 E= 1.139355D+00
MO Center= -3.6D-01, -7.7D-01, 1.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 10.556293 16 C s 258 10.208368 10 C px
338 -8.800576 13 C s 205 -8.353698 8 C py
68 -7.849086 3 C s 201 -6.922168 8 C py
177 -5.760079 7 C px 335 -5.616710 13 C px
149 -5.365801 6 C s 286 5.152829 11 C py
Vector 240 Occ=0.000000D+00 E= 1.146375D+00
MO Center= 4.2D-01, -6.6D-01, -8.6D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 11.044797 6 C py 257 10.805643 10 C s
415 -10.436066 16 C s 205 10.081175 8 C py
446 9.558778 17 C s 37 8.927966 2 C s
122 -8.782017 5 C s 64 -8.605787 3 C s
68 8.544037 3 C s 442 8.580496 17 C s
Vector 241 Occ=0.000000D+00 E= 1.160529D+00
MO Center= 5.9D-01, -2.1D-01, 7.0D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -2.083278 11 C pz 260 1.898395 10 C pz
418 1.462917 16 C pz 391 -1.399603 15 C pz
341 1.028189 13 C pz 148 -0.980354 6 C pz
94 -0.936377 4 C pz 314 0.918573 12 O pz
445 -0.913820 17 C pz 175 0.857598 7 C pz
Vector 242 Occ=0.000000D+00 E= 1.177030D+00
MO Center= 4.4D-01, 1.2D+00, 7.9D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 14.051285 5 C s 91 -12.849936 4 C s
64 12.142291 3 C s 281 -9.909361 11 C px
37 -9.339698 2 C s 334 8.780092 13 C s
253 -8.689831 10 C s 172 -7.663180 7 C s
286 -7.525388 11 C py 176 7.354560 7 C s
Vector 243 Occ=0.000000D+00 E= 1.191405D+00
MO Center= 1.8D-01, -3.3D-01, -9.8D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.896533 2 C pz 121 0.638560 5 C pz
445 -0.621671 17 C pz 67 -0.618336 3 C pz
256 0.616177 10 C pz 546 -0.615920 24 H pz
536 -0.601743 23 H pz 80 -0.515712 3 C d 1
506 0.510059 20 H pz 449 -0.503137 17 C pz
Vector 244 Occ=0.000000D+00 E= 1.197787D+00
MO Center= 2.3D-01, -1.2D+00, 1.4D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 13.171424 8 C py 68 10.092476 3 C s
257 10.026312 10 C s 176 -9.800717 7 C s
419 -9.561374 16 C s 281 -8.713869 11 C px
334 8.403770 13 C s 415 7.864456 16 C s
122 -7.769662 5 C s 253 -7.598294 10 C s
Vector 245 Occ=0.000000D+00 E= 1.207174D+00
MO Center= 1.0D-03, 2.5D-01, -4.9D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.181964 7 C pz 206 -1.555970 8 C pz
44 -1.401050 2 C pz 260 1.235840 10 C pz
148 -1.225551 6 C pz 175 1.074168 7 C pz
152 -0.918458 6 C pz 314 0.878695 12 O pz
13 -0.818533 1 O pz 202 -0.807157 8 C pz
Vector 246 Occ=0.000000D+00 E= 1.221321D+00
MO Center= -1.5D-01, 1.6D+00, 1.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 13.403175 7 C s 253 13.337080 10 C s
442 -8.930618 17 C s 257 7.576915 10 C s
176 -7.072085 7 C s 286 7.037717 11 C py
64 -6.913205 3 C s 199 -6.795746 8 C s
39 6.704280 2 C py 68 6.268848 3 C s
Vector 247 Occ=0.000000D+00 E= 1.228105D+00
MO Center= -7.6D-01, 1.4D+00, -4.7D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 28.503775 2 C s 172 -14.938181 7 C s
174 -11.972517 7 C py 255 10.563579 10 C py
442 9.628095 17 C s 64 -9.247235 3 C s
173 8.811677 7 C px 39 -7.779489 2 C py
176 -6.947444 7 C s 444 6.872691 17 C py
Vector 248 Occ=0.000000D+00 E= 1.232702D+00
MO Center= -3.1D-02, -4.6D-02, 2.0D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 2.003495 10 C pz 287 -1.547151 11 C pz
44 1.135409 2 C pz 283 -1.125203 11 C pz
256 1.075788 10 C pz 445 -1.054083 17 C pz
314 0.972132 12 O pz 418 0.945449 16 C pz
449 -0.933167 17 C pz 13 0.916219 1 O pz
Vector 249 Occ=0.000000D+00 E= 1.241191D+00
MO Center= -5.0D-01, 2.1D-01, 6.2D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 26.778563 6 C s 173 -16.269848 7 C px
280 16.232563 11 C s 118 -16.074738 5 C s
253 -15.120646 10 C s 172 -14.119173 7 C s
64 -13.959971 3 C s 91 11.740886 4 C s
415 -10.710383 16 C s 146 -10.252633 6 C px
Vector 250 Occ=0.000000D+00 E= 1.242137D+00
MO Center= -1.6D+00, 1.5D+00, -5.9D-04, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.638391 2 C pz 179 -2.366275 7 C pz
13 1.820041 1 O pz 17 -1.369020 1 O pz
175 1.167251 7 C pz 71 -1.145463 3 C pz
40 -0.970963 2 C pz 152 0.909779 6 C pz
148 -0.695055 6 C pz 9 -0.654180 1 O pz
Vector 251 Occ=0.000000D+00 E= 1.257449D+00
MO Center= -6.6D-01, -1.3D+00, -1.4D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 21.414436 7 C s 442 21.275487 17 C s
145 -17.846452 6 C s 91 -13.155868 4 C s
64 11.920134 3 C s 205 -11.671167 8 C py
176 11.475522 7 C s 415 -11.453690 16 C s
257 -11.149801 10 C s 118 11.012572 5 C s
Vector 252 Occ=0.000000D+00 E= 1.269234D+00
MO Center= -8.8D-01, 5.5D-01, -2.2D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 10.228322 8 C py 199 9.821561 8 C s
64 9.675833 3 C s 91 -9.540644 4 C s
257 8.924325 10 C s 176 -8.831288 7 C s
388 8.761059 15 C s 68 7.188964 3 C s
177 6.871407 7 C px 335 6.242213 13 C px
Vector 253 Occ=0.000000D+00 E= 1.269815D+00
MO Center= -2.1D+00, -2.4D+00, 3.3D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.119736 17 C pz 260 -2.778768 10 C pz
472 2.112176 18 O pz 476 -1.646058 18 O pz
422 -1.308747 16 C pz 44 -0.953472 2 C pz
179 0.954864 7 C pz 287 0.827930 11 C pz
468 -0.739973 18 O pz 256 0.637244 10 C pz
Vector 254 Occ=0.000000D+00 E= 1.277919D+00
MO Center= 1.6D-01, 5.4D-02, -3.6D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 23.184754 11 C s 91 -19.410954 4 C s
118 18.739464 5 C s 145 -18.766996 6 C s
334 -17.040378 13 C s 388 16.990902 15 C s
415 -16.506209 16 C s 254 -15.502038 10 C px
64 13.240603 3 C s 172 10.862627 7 C s
Vector 255 Occ=0.000000D+00 E= 1.288049D+00
MO Center= -9.3D-01, 7.2D-02, 6.8D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 21.573479 10 C s 201 13.964902 8 C py
172 -13.593845 7 C s 37 9.164678 2 C s
173 9.129271 7 C px 91 8.974493 4 C s
254 -8.809227 10 C px 64 -8.724273 3 C s
442 -7.970141 17 C s 257 -7.235313 10 C s
Vector 256 Occ=0.000000D+00 E= 1.289545D+00
MO Center= -3.7D-01, -1.8D-02, -4.4D-04, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.542897 8 C pz 229 1.541030 9 O pz
233 -1.383704 9 O pz 310 -1.351708 12 O pz
314 1.098368 12 O pz 152 -0.851816 6 C pz
287 -0.594563 11 C pz 215 -0.546031 8 C d 1
225 -0.484815 9 O pz 306 0.451601 12 O pz
Vector 257 Occ=0.000000D+00 E= 1.303262D+00
MO Center= -5.4D-02, 4.7D-01, -2.3D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 22.910015 10 C s 388 -13.788240 15 C s
91 -13.082885 4 C s 64 12.877830 3 C s
280 -11.707988 11 C s 442 -11.150970 17 C s
199 -9.768166 8 C s 415 9.795642 16 C s
334 9.115355 13 C s 172 7.904680 7 C s
Vector 258 Occ=0.000000D+00 E= 1.313222D+00
MO Center= 4.9D-01, -1.5D+00, -4.1D-04, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -1.679653 11 C pz 341 1.634021 13 C pz
260 1.597359 10 C pz 206 -1.153325 8 C pz
449 -1.083744 17 C pz 364 1.070864 14 O pz
179 1.054964 7 C pz 445 1.020282 17 C pz
368 -0.941414 14 O pz 350 0.877762 13 C d 1
Vector 259 Occ=0.000000D+00 E= 1.316068D+00
MO Center= -3.2D-01, 1.2D+00, 9.6D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 -14.114475 11 C s 172 13.481009 7 C s
39 10.013264 2 C py 254 9.797910 10 C px
91 -8.992298 4 C s 334 8.094729 13 C s
201 -7.320663 8 C py 253 7.207099 10 C s
388 -7.055824 15 C s 442 -6.940044 17 C s
Vector 260 Occ=0.000000D+00 E= 1.328490D+00
MO Center= 4.1D-01, -3.3D-01, 2.0D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 2.099413 8 C pz 179 -1.587634 7 C pz
341 1.541790 13 C pz 229 1.356355 9 O pz
310 1.291378 12 O pz 152 1.268620 6 C pz
233 -1.201842 9 O pz 364 1.114681 14 O pz
368 -1.048689 14 O pz 148 -0.956509 6 C pz
Vector 261 Occ=0.000000D+00 E= 1.338385D+00
MO Center= 6.3D-01, -1.3D+00, -4.4D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 -18.010666 16 C s 145 16.951690 6 C s
172 -17.010156 7 C s 118 -14.944571 5 C s
91 13.391594 4 C s 64 -11.626808 3 C s
37 10.866620 2 C s 280 10.452297 11 C s
442 7.955578 17 C s 443 7.469569 17 C px
Vector 262 Occ=0.000000D+00 E= 1.349380D+00
MO Center= 1.0D+00, -9.1D-01, 3.6D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 13.501890 2 C s 64 -12.964084 3 C s
174 -8.966921 7 C py 145 8.861142 6 C s
253 -8.848821 10 C s 335 8.247992 13 C px
38 7.592453 2 C px 388 7.399841 15 C s
280 6.899458 11 C s 201 -6.285213 8 C py
Vector 263 Occ=0.000000D+00 E= 1.356110D+00
MO Center= 4.0D-01, 2.1D+00, -3.9D-04, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.125333 7 C pz 132 -0.957827 5 C d -1
152 -0.895872 6 C pz 51 -0.868486 2 C d -1
78 -0.759143 3 C d -1 134 -0.712867 5 C d 1
107 -0.686966 4 C d 1 67 0.639820 3 C pz
53 0.564414 2 C d 1 526 -0.503954 22 H pz
Vector 264 Occ=0.000000D+00 E= 1.367417D+00
MO Center= 2.0D-01, -6.0D-01, 1.8D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 1.071489 10 C pz 456 -0.822152 17 C d -1
202 -0.733136 8 C pz 348 -0.709110 13 C d -1
260 -0.704552 10 C pz 152 -0.620228 6 C pz
388 0.556660 15 C s 472 0.547850 18 O pz
134 -0.540551 5 C d 1 341 0.539349 13 C pz
Vector 265 Occ=0.000000D+00 E= 1.367653D+00
MO Center= 2.4D-01, -8.7D-01, -2.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -20.537213 15 C s 415 19.413652 16 C s
334 19.015971 13 C s 255 -15.650990 10 C py
442 -13.966077 17 C s 199 13.627839 8 C s
282 10.351620 11 C py 389 8.598780 15 C px
443 -8.475251 17 C px 416 8.293606 16 C px
Vector 266 Occ=0.000000D+00 E= 1.374243D+00
MO Center= 2.0D+00, -1.2D+00, 8.6D-04, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 3.104477 11 C pz 341 -3.087281 13 C pz
260 -2.024791 10 C pz 364 -1.599095 14 O pz
368 1.434250 14 O pz 395 1.418283 15 C pz
310 1.077327 12 O pz 314 -0.965031 12 O pz
449 0.882157 17 C pz 337 0.854799 13 C pz
Vector 267 Occ=0.000000D+00 E= 1.377910D+00
MO Center= 6.3D-02, 3.7D-01, -1.8D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 23.362729 10 C s 442 -18.865791 17 C s
37 15.744531 2 C s 255 -15.497364 10 C py
174 -14.644256 7 C py 388 -9.890033 15 C s
64 -9.828184 3 C s 282 9.872977 11 C py
444 -9.843472 17 C py 147 9.514125 6 C py
Vector 268 Occ=0.000000D+00 E= 1.383100D+00
MO Center= 4.6D-01, 9.5D-01, 1.1D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 18.736361 5 C s 199 18.723438 8 C s
174 18.625884 7 C py 37 -16.210457 2 C s
145 -12.764282 6 C s 147 -12.804529 6 C py
253 -11.224342 10 C s 64 9.883958 3 C s
91 -9.231670 4 C s 173 8.702692 7 C px
Vector 269 Occ=0.000000D+00 E= 1.390456D+00
MO Center= 5.5D-01, 4.2D-01, -6.4D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 11.922536 7 C s 442 11.285940 17 C s
146 8.301338 6 C px 91 8.046093 4 C s
280 -7.506840 11 C s 255 6.431354 10 C py
64 -5.656639 3 C s 118 -5.489485 5 C s
392 5.293302 15 C s 173 5.125778 7 C px
Vector 270 Occ=0.000000D+00 E= 1.405119D+00
MO Center= -4.1D-02, 8.4D-01, -4.7D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.754306 7 C pz 260 -1.454549 10 C pz
287 1.451349 11 C pz 152 -1.285708 6 C pz
175 -1.251272 7 C pz 449 0.999351 17 C pz
44 -0.990696 2 C pz 80 0.901842 3 C d 1
51 -0.819815 2 C d -1 161 0.716441 6 C d 1
Vector 271 Occ=0.000000D+00 E= 1.407364D+00
MO Center= -2.5D-02, 1.3D+00, 2.8D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 14.196420 8 C s 255 -14.205977 10 C py
172 -12.248404 7 C s 442 -10.627326 17 C s
64 10.568198 3 C s 145 -10.244427 6 C s
39 -8.533794 2 C py 120 -8.400569 5 C py
200 6.724032 8 C px 37 6.169924 2 C s
Vector 272 Occ=0.000000D+00 E= 1.410489D+00
MO Center= 4.0D-01, -3.4D-01, 3.1D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 1.062522 15 C d 1 431 0.876170 16 C d 1
186 -0.833053 7 C d -1 107 -0.822126 4 C d 1
267 -0.677689 10 C d -1 337 0.680867 13 C pz
40 0.643213 2 C pz 80 -0.545895 3 C d 1
445 -0.517442 17 C pz 152 0.429873 6 C pz
Vector 273 Occ=0.000000D+00 E= 1.411047D+00
MO Center= -1.3D-01, 6.0D-01, 5.3D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 9.405559 8 C s 253 -6.478997 10 C s
172 -6.005510 7 C s 200 5.546658 8 C px
120 4.967349 5 C py 255 -4.819592 10 C py
68 4.708055 3 C s 39 -4.598967 2 C py
65 -4.494098 3 C px 415 4.438971 16 C s
Vector 274 Occ=0.000000D+00 E= 1.418346D+00
MO Center= 1.8D-01, -2.0D+00, -2.7D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 -9.975073 5 C s 257 9.718372 10 C s
389 -9.333538 15 C px 37 9.285796 2 C s
176 -8.926291 7 C s 205 8.509744 8 C py
416 -8.355625 16 C px 145 8.185648 6 C s
68 7.693165 3 C s 174 -7.340775 7 C py
Vector 275 Occ=0.000000D+00 E= 1.426740D+00
MO Center= 3.2D-01, 3.4D-02, -7.0D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 13.983222 4 C s 149 -8.647068 6 C s
442 -7.972471 17 C s 392 6.504000 15 C s
415 5.612234 16 C s 284 -4.931113 11 C s
43 -4.892984 2 C py 280 4.840996 11 C s
334 -4.854322 13 C s 443 -4.346231 17 C px
Vector 276 Occ=0.000000D+00 E= 1.427545D+00
MO Center= -1.7D-01, 2.1D+00, 3.7D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 14.910385 8 C s 118 -11.237935 5 C s
95 9.912427 4 C s 174 9.484609 7 C py
39 9.060467 2 C py 68 -8.956006 3 C s
200 7.104900 8 C px 96 -7.069161 4 C px
254 6.699687 10 C px 65 6.650155 3 C px
Vector 277 Occ=0.000000D+00 E= 1.444520D+00
MO Center= 8.6D-01, 3.8D-01, -1.3D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -9.403094 5 C s 118 9.141867 5 C s
149 -8.811221 6 C s 392 8.675062 15 C s
91 -8.546239 4 C s 68 7.919992 3 C s
340 6.897267 13 C py 97 -6.139979 4 C py
95 6.048610 4 C s 284 -5.905689 11 C s
Vector 278 Occ=0.000000D+00 E= 1.459440D+00
MO Center= 3.4D-01, 1.1D+00, -4.7D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.014512 3 C d -1 256 0.970430 10 C pz
105 -0.881288 4 C d -1 310 -0.713303 12 O pz
296 -0.678681 11 C d 1 456 -0.626608 17 C d -1
132 -0.622969 5 C d -1 159 -0.613529 6 C d -1
148 -0.565254 6 C pz 431 -0.565049 16 C d 1
Vector 279 Occ=0.000000D+00 E= 1.460978D+00
MO Center= 4.9D-01, -1.7D+00, 6.8D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 17.043978 13 C s 280 -11.838849 11 C s
37 -9.617776 2 C s 173 -9.557850 7 C px
390 -8.447001 15 C py 335 -8.282367 13 C px
442 -8.317744 17 C s 254 8.144542 10 C px
419 8.079866 16 C s 444 8.114603 17 C py
Vector 280 Occ=0.000000D+00 E= 1.466103D+00
MO Center= 3.8D-02, -1.0D+00, 3.6D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 1.202000 11 C pz 260 -1.054842 10 C pz
283 -0.946740 11 C pz 269 -0.780841 10 C d 1
429 -0.726977 16 C d -1 152 -0.709583 6 C pz
431 -0.705566 16 C d 1 188 0.687054 7 C d 1
213 -0.680638 8 C d -1 402 0.648376 15 C d -1
Vector 281 Occ=0.000000D+00 E= 1.470659D+00
MO Center= -3.8D-02, 9.1D-01, -1.1D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 10.210753 4 C s 419 -9.054561 16 C s
37 -8.807878 2 C s 338 8.071360 13 C s
174 7.556311 7 C py 420 -7.269124 16 C px
199 6.920309 8 C s 393 -6.854292 15 C px
43 -6.636824 2 C py 145 6.444092 6 C s
Vector 282 Occ=0.000000D+00 E= 1.482966D+00
MO Center= 1.6D-01, 3.9D-01, 1.2D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 16.104132 8 C s 172 -11.334989 7 C s
334 8.937146 13 C s 37 8.702914 2 C s
286 8.634480 11 C py 442 -8.522441 17 C s
257 8.446855 10 C s 255 -8.196612 10 C py
446 7.615262 17 C s 151 7.438622 6 C py
Vector 283 Occ=0.000000D+00 E= 1.491236D+00
MO Center= 2.3D-01, 3.4D-01, 1.1D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 15.901857 8 C s 151 -12.958589 6 C py
257 -10.036059 10 C s 174 8.812999 7 C py
176 8.762654 7 C s 145 -8.308276 6 C s
286 -7.714479 11 C py 446 -7.563452 17 C s
253 -7.265469 10 C s 41 7.077995 2 C s
Vector 284 Occ=0.000000D+00 E= 1.503169D+00
MO Center= -2.1D-01, -2.3D-01, -2.1D-04, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -1.134237 10 C d -1 202 1.093739 8 C pz
186 0.983049 7 C d -1 215 -0.985795 8 C d 1
404 0.599544 15 C d 1 206 -0.575624 8 C pz
107 0.552884 4 C d 1 431 0.510648 16 C d 1
152 -0.503809 6 C pz 134 -0.491234 5 C d 1
Vector 285 Occ=0.000000D+00 E= 1.508693D+00
MO Center= 2.3D-01, 1.7D+00, 4.6D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 -12.600999 5 C s 37 12.440452 2 C s
91 10.552112 4 C s 66 8.107384 3 C py
172 8.109025 7 C s 64 -7.900038 3 C s
93 -7.769121 4 C py 146 7.449150 6 C px
173 6.105647 7 C px 145 -5.229053 6 C s
Vector 286 Occ=0.000000D+00 E= 1.510440D+00
MO Center= 1.2D-01, 3.1D-01, 4.6D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 14.419099 10 C px 444 14.086422 17 C py
95 -12.651586 4 C s 255 10.005030 10 C py
281 10.019306 11 C px 442 9.726367 17 C s
416 -8.735714 16 C px 280 -8.170115 11 C s
420 7.947072 16 C px 39 -7.800278 2 C py
Vector 287 Occ=0.000000D+00 E= 1.533244D+00
MO Center= 8.3D-01, -1.4D+00, -3.7D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 11.119996 11 C s 336 -7.371374 13 C py
254 -7.170612 10 C px 95 -6.136283 4 C s
388 -5.934563 15 C s 338 -5.722725 13 C s
43 5.219727 2 C py 419 5.094110 16 C s
37 4.936607 2 C s 91 4.896227 4 C s
Vector 288 Occ=0.000000D+00 E= 1.543654D+00
MO Center= 3.6D-01, -1.1D+00, 1.1D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 9.895964 7 C s 338 -9.520224 13 C s
419 9.311859 16 C s 146 9.080859 6 C px
442 8.772941 17 C s 39 -7.823579 2 C py
120 7.765668 5 C py 286 -7.448215 11 C py
173 7.343130 7 C px 257 -7.098151 10 C s
Vector 289 Occ=0.000000D+00 E= 1.553334D+00
MO Center= -3.8D-02, -1.2D+00, 5.6D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 16.406596 17 C s 334 -13.856475 13 C s
281 11.831716 11 C px 254 11.637486 10 C px
173 -8.879602 7 C px 415 -8.859441 16 C s
417 -8.313988 16 C py 146 -7.115975 6 C px
253 6.200061 10 C s 39 6.060542 2 C py
Vector 290 Occ=0.000000D+00 E= 1.566274D+00
MO Center= -1.2D+00, 1.4D+00, -3.6D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 9.242419 7 C px 254 -9.207856 10 C px
201 8.267456 8 C py 146 8.020367 6 C px
37 7.032119 2 C s 69 6.978928 3 C px
281 -6.171939 11 C px 199 -5.927996 8 C s
64 -5.883764 3 C s 340 5.814039 13 C py
Vector 291 Occ=0.000000D+00 E= 1.572907D+00
MO Center= -6.4D-01, -5.8D-01, -1.1D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.360689 8 C s 95 6.778017 4 C s
174 6.027586 7 C py 340 -5.169525 13 C py
388 5.167913 15 C s 420 -4.633128 16 C px
253 -4.587164 10 C s 68 -4.551589 3 C s
145 -4.455700 6 C s 448 4.477232 17 C py
Vector 292 Occ=0.000000D+00 E= 1.597844D+00
MO Center= 4.3D-01, 1.8D+00, 9.1D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.431002 6 C pz 125 -1.275454 5 C pz
71 -1.199333 3 C pz 98 1.202474 4 C pz
134 1.205184 5 C d 1 44 1.163617 2 C pz
148 -1.149873 6 C pz 105 1.132388 4 C d -1
179 -1.077755 7 C pz 67 1.008193 3 C pz
Vector 293 Occ=0.000000D+00 E= 1.598473D+00
MO Center= 8.5D-01, 2.8D+00, -9.7D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 18.369305 4 C s 149 -11.595253 6 C s
43 -9.907017 2 C py 69 -9.513989 3 C px
286 7.887766 11 C py 41 -7.642194 2 C s
392 7.514975 15 C s 96 -7.421423 4 C px
199 6.448110 8 C s 203 -6.372126 8 C s
Vector 294 Occ=0.000000D+00 E= 1.600149D+00
MO Center= -1.3D+00, -2.0D+00, 7.0D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 -11.176157 17 C s 280 10.587348 11 C s
173 10.322561 7 C px 254 -9.398564 10 C px
420 -8.340980 16 C px 37 7.723939 2 C s
151 -7.630830 6 C py 255 -7.425523 10 C py
172 -7.338179 7 C s 39 -7.048778 2 C py
Vector 295 Occ=0.000000D+00 E= 1.615745D+00
MO Center= 4.7D-01, -2.4D+00, 2.8D-04, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 -1.314548 16 C d -1 337 -1.285900 13 C pz
402 1.286753 15 C d -1 422 1.263947 16 C pz
445 1.265449 17 C pz 283 1.233170 11 C pz
449 -1.209896 17 C pz 341 1.199591 13 C pz
395 -1.193255 15 C pz 418 -1.135528 16 C pz
Vector 296 Occ=0.000000D+00 E= 1.619121D+00
MO Center= 3.7D-01, -5.0D-01, -9.9D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -18.186566 11 C px 146 17.571955 6 C px
173 17.541790 7 C px 254 -16.226536 10 C px
255 -15.638323 10 C py 174 -15.503477 7 C py
444 -15.504573 17 C py 39 -14.927226 2 C py
37 13.870230 2 C s 147 12.809490 6 C py
Vector 297 Occ=0.000000D+00 E= 1.627369D+00
MO Center= -1.3D+00, 2.3D-01, 2.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 10.277160 8 C s 253 -9.213865 10 C s
254 8.977443 10 C px 172 -8.489286 7 C s
444 8.323952 17 C py 95 -6.759214 4 C s
416 -6.141714 16 C px 281 5.992725 11 C px
336 -5.949592 13 C py 338 -5.270573 13 C s
Vector 298 Occ=0.000000D+00 E= 1.657603D+00
MO Center= 5.3D-01, -1.7D-01, 7.0D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 1.127632 11 C d 1 269 1.100300 10 C d 1
105 -0.952174 4 C d -1 134 -0.905031 5 C d 1
161 0.841193 6 C d 1 431 -0.842485 16 C d 1
456 -0.839369 17 C d -1 175 -0.765468 7 C pz
98 -0.751422 4 C pz 44 -0.744702 2 C pz
Vector 299 Occ=0.000000D+00 E= 1.692955D+00
MO Center= -7.9D-01, -8.2D-01, 7.3D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 9.471131 11 C s 145 -7.638077 6 C s
259 -6.473321 10 C py 173 6.060044 7 C px
178 -6.020823 7 C py 442 -6.050679 17 C s
254 -5.985377 10 C px 419 4.898937 16 C s
549 4.896639 25 H s 338 -4.848983 13 C s
Vector 300 Occ=0.000000D+00 E= 1.698480D+00
MO Center= 2.4D-02, 9.9D-01, -9.7D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -1.284791 6 C d 1 132 1.222571 5 C d -1
188 -1.212042 7 C d 1 51 -0.964134 2 C d -1
107 0.966532 4 C d 1 80 0.897854 3 C d 1
294 0.656647 11 C d -1 186 -0.617900 7 C d -1
287 -0.617622 11 C pz 159 0.611416 6 C d -1
Vector 301 Occ=0.000000D+00 E= 1.699772D+00
MO Center= 3.3D-02, 5.0D-01, 6.3D-04, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 8.525230 8 C s 37 -6.196713 2 C s
282 5.709015 11 C py 336 5.618672 13 C py
174 5.218378 7 C py 280 -4.949756 11 C s
255 -4.685251 10 C py 286 4.035671 11 C py
257 3.699458 10 C s 39 3.637845 2 C py
Vector 302 Occ=0.000000D+00 E= 1.717250D+00
MO Center= 1.2D-01, -4.0D-01, -1.2D-04, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
444 9.870816 17 C py 255 8.600990 10 C py
254 7.151885 10 C px 281 7.078559 11 C px
416 -6.168979 16 C px 442 6.127565 17 C s
39 5.656248 2 C py 173 -5.501369 7 C px
37 -5.427069 2 C s 174 5.160228 7 C py
Vector 303 Occ=0.000000D+00 E= 1.743772D+00
MO Center= 4.8D-01, -1.6D+00, 7.9D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 4.896794 10 C s 280 -4.479115 11 C s
147 -4.094725 6 C py 334 -3.531695 13 C s
120 -3.513794 5 C py 421 -3.016056 16 C py
393 -2.794456 15 C px 151 -2.679975 6 C py
390 2.655091 15 C py 529 2.667387 23 H s
Vector 304 Occ=0.000000D+00 E= 1.751557D+00
MO Center= 2.6D-01, 1.1D+00, 2.9D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 7.508827 6 C s 95 7.014859 4 C s
172 -4.699995 7 C s 281 -4.132588 11 C px
280 -3.929814 11 C s 201 3.862521 8 C py
174 3.773727 7 C py 10 3.578068 1 O s
43 -3.357603 2 C py 388 3.341859 15 C s
Vector 305 Occ=0.000000D+00 E= 1.768310D+00
MO Center= 5.6D-01, 5.6D-01, 5.4D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 7.817819 11 C s 145 -5.848220 6 C s
257 5.113487 10 C s 177 4.632848 7 C px
172 -4.557494 7 C s 68 4.382795 3 C s
176 -4.370190 7 C s 258 -4.105853 10 C px
39 -3.976376 2 C py 205 3.925473 8 C py
Vector 306 Occ=0.000000D+00 E= 1.783041D+00
MO Center= 8.3D-01, 4.1D-01, -3.1D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 7.227530 10 C s 176 -6.291594 7 C s
257 5.490172 10 C s 338 4.941104 13 C s
174 -4.757214 7 C py 286 4.744870 11 C py
419 -4.578871 16 C s 123 4.384433 5 C px
388 -4.382140 15 C s 205 4.333224 8 C py
Vector 307 Occ=0.000000D+00 E= 1.802508D+00
MO Center= 1.4D-01, -3.5D-02, 2.2D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 6.730680 11 C py 199 6.432757 8 C s
419 6.040502 16 C s 151 5.942245 6 C py
280 -5.845656 11 C s 201 5.484127 8 C py
173 5.415907 7 C px 172 -5.073643 7 C s
338 -4.916251 13 C s 149 -4.475175 6 C s
Vector 308 Occ=0.000000D+00 E= 1.829022D+00
MO Center= -1.4D-01, -4.9D-01, 4.6D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 15.783517 8 C s 118 12.394096 5 C s
145 -9.131947 6 C s 91 -8.779992 4 C s
254 8.796021 10 C px 253 -7.780076 10 C s
280 -5.716178 11 C s 442 5.512867 17 C s
334 5.398519 13 C s 469 -5.202193 18 O s
Vector 309 Occ=0.000000D+00 E= 1.836539D+00
MO Center= -3.8D-01, 2.3D+00, -3.5D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 21.094727 4 C s 91 -15.035858 4 C s
64 13.195515 3 C s 37 -12.585413 2 C s
43 -11.279254 2 C py 118 10.866767 5 C s
392 9.886208 15 C s 205 -9.591255 8 C py
173 -9.492651 7 C px 172 8.801893 7 C s
Vector 310 Occ=0.000000D+00 E= 1.858511D+00
MO Center= 1.7D+00, -2.1D+00, -9.7D-05, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 16.025487 13 C s 415 13.569124 16 C s
280 -13.328798 11 C s 388 -12.974561 15 C s
442 -12.988066 17 C s 255 -7.538036 10 C py
282 6.757327 11 C py 335 -6.199871 13 C px
253 5.968918 10 C s 118 -5.678615 5 C s
Vector 311 Occ=0.000000D+00 E= 1.873647D+00
MO Center= 1.1D+00, -1.4D+00, 2.1D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 10.498905 4 C s 388 -10.465019 15 C s
415 9.860409 16 C s 118 -9.532342 5 C s
145 8.711406 6 C s 64 -8.203893 3 C s
334 6.994926 13 C s 286 6.593399 11 C py
178 6.548911 7 C py 176 -6.325944 7 C s
Vector 312 Occ=0.000000D+00 E= 1.882347D+00
MO Center= -9.6D-02, 8.6D-01, -1.1D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 25.718678 4 C s 91 -21.079422 4 C s
118 19.520309 5 C s 64 17.346381 3 C s
145 -11.276632 6 C s 149 -10.207142 6 C s
392 9.903220 15 C s 448 8.380661 17 C py
41 -8.104733 2 C s 203 -7.736203 8 C s
Vector 313 Occ=0.000000D+00 E= 1.889161D+00
MO Center= -1.6D+00, 4.5D-02, 1.4D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.521825 7 C pz 260 -1.243826 10 C pz
44 -1.020992 2 C pz 213 1.004398 8 C d -1
240 -0.888744 9 O d -1 449 0.858349 17 C pz
152 -0.683635 6 C pz 269 0.491852 10 C d 1
287 0.493193 11 C pz 175 -0.487145 7 C pz
Vector 314 Occ=0.000000D+00 E= 1.896705D+00
MO Center= -2.5D-01, 1.8D-01, 9.0D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 12.160823 8 C s 253 -10.040424 10 C s
255 -6.947247 10 C py 172 -6.092990 7 C s
64 5.319616 3 C s 282 4.982754 11 C py
336 4.126510 13 C py 389 4.109980 15 C px
281 -4.061917 11 C px 335 -3.938875 13 C px
Vector 315 Occ=0.000000D+00 E= 1.917280D+00
MO Center= 5.2D-01, -1.8D-01, -5.1D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 9.008617 4 C s 91 -7.446174 4 C s
145 -7.156930 6 C s 442 -6.480603 17 C s
118 6.426039 5 C s 254 -6.219005 10 C px
281 -5.985589 11 C px 173 5.856120 7 C px
151 -5.441664 6 C py 201 5.221927 8 C py
Vector 316 Occ=0.000000D+00 E= 1.937559D+00
MO Center= -6.8D-01, -1.1D-01, 8.6D-05, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 14.052485 17 C s 37 13.003224 2 C s
334 -11.473685 13 C s 388 9.546500 15 C s
255 9.354268 10 C py 253 -9.207835 10 C s
280 9.007643 11 C s 415 -8.845637 16 C s
172 -8.562538 7 C s 64 -8.153541 3 C s
Vector 317 Occ=0.000000D+00 E= 1.943341D+00
MO Center= 5.8D-01, -2.0D+00, 6.8D-05, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.902806 13 C d -1 375 -0.725710 14 O d -1
483 -0.708557 18 O d -1 260 0.591890 10 C pz
556 -0.506764 25 H pz 296 0.496284 11 C d 1
283 -0.471189 11 C pz 449 -0.463838 17 C pz
404 -0.410010 15 C d 1 152 -0.389633 6 C pz
Vector 318 Occ=0.000000D+00 E= 1.946984D+00
MO Center= -2.4D-01, -7.5D-01, 1.4D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.560815 8 C s 145 7.125267 6 C s
64 7.083568 3 C s 37 -6.598322 2 C s
415 -6.396158 16 C s 254 5.730420 10 C px
442 5.610412 17 C s 118 -5.368105 5 C s
253 -4.925810 10 C s 307 -4.111570 12 O s
Vector 319 Occ=0.000000D+00 E= 1.965238D+00
MO Center= -1.2D+00, 1.3D+00, -3.1D-04, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.884365 1 O d -1 51 -0.753733 2 C d -1
310 -0.649241 12 O pz 496 -0.599172 19 H pz
323 -0.514590 12 O d 1 260 0.511436 10 C pz
287 -0.496307 11 C pz 80 0.452532 3 C d 1
78 -0.435710 3 C d -1 294 0.430801 11 C d -1
Vector 320 Occ=0.000000D+00 E= 1.999612D+00
MO Center= 1.4D-01, 4.0D-01, 4.7D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 12.470502 3 C s 37 -10.862017 2 C s
415 9.346692 16 C s 199 8.792232 8 C s
442 -8.313466 17 C s 174 7.357012 7 C py
145 6.061441 6 C s 38 -5.896954 2 C px
443 -5.123447 17 C px 118 -5.043369 5 C s
Vector 321 Occ=0.000000D+00 E= 2.030774D+00
MO Center= 8.2D-01, 2.0D+00, -5.8D-05, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 16.292033 7 C s 145 -13.724627 6 C s
37 -12.871418 2 C s 64 10.816844 3 C s
415 -8.086132 16 C s 388 7.716997 15 C s
38 -6.100264 2 C px 92 5.669613 4 C px
199 -5.636550 8 C s 253 5.409019 10 C s
Vector 322 Occ=0.000000D+00 E= 2.031593D+00
MO Center= 2.2D-02, -2.7D-01, 1.2D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 17.645747 16 C s 388 -15.470700 15 C s
145 -8.710491 6 C s 280 -7.497398 11 C s
172 7.218919 7 C s 442 -7.246911 17 C s
64 6.587071 3 C s 334 6.203900 13 C s
37 -6.010948 2 C s 335 -5.791510 13 C px
Vector 323 Occ=0.000000D+00 E= 2.052287D+00
MO Center= 1.9D-01, -9.8D-01, 1.6D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 -16.251083 17 C s 253 15.402054 10 C s
415 7.603719 16 C s 443 -6.479772 17 C px
255 -6.051035 10 C py 259 -5.535677 10 C py
280 -5.493295 11 C s 145 -5.440961 6 C s
118 5.114897 5 C s 64 -4.912867 3 C s
Vector 324 Occ=0.000000D+00 E= 2.056742D+00
MO Center= -1.9D-01, 1.6D-01, 4.1D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -0.957560 6 C d -1 51 0.909493 2 C d -1
456 0.708190 17 C d -1 186 0.648617 7 C d -1
310 -0.636159 12 O pz 348 -0.635027 13 C d -1
80 -0.606391 3 C d 1 431 0.585476 16 C d 1
24 -0.572714 1 O d -1 132 -0.567664 5 C d -1
Vector 325 Occ=0.000000D+00 E= 2.066429D+00
MO Center= -2.6D-01, 2.7D-01, 7.8D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 15.336719 6 C s 415 14.234228 16 C s
37 12.570692 2 C s 172 -11.966940 7 C s
173 -10.578959 7 C px 388 -10.236402 15 C s
118 -9.609403 5 C s 442 -9.646977 17 C s
253 8.425679 10 C s 64 -8.351723 3 C s
Vector 326 Occ=0.000000D+00 E= 2.070408D+00
MO Center= -7.1D-01, 4.5D-01, 1.2D-05, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.028349 7 C pz 152 -0.844607 6 C pz
53 -0.809413 2 C d 1 26 -0.690429 1 O d 1
13 0.591278 1 O pz 242 -0.578069 9 O d 1
260 0.572278 10 C pz 202 -0.560027 8 C pz
294 -0.523796 11 C d -1 125 0.496336 5 C pz
Vector 327 Occ=0.000000D+00 E= 2.095120D+00
MO Center= 6.9D-01, 2.7D-01, -3.5D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 22.292954 6 C s 172 -18.779444 7 C s
37 16.485707 2 C s 173 -14.364045 7 C px
199 -14.300437 8 C s 64 -13.168175 3 C s
118 -13.150460 5 C s 174 -13.009850 7 C py
146 -11.654834 6 C px 91 11.238318 4 C s
Vector 328 Occ=0.000000D+00 E= 2.113378D+00
MO Center= -4.8D-01, -5.4D-02, -2.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.955933 2 C d 1 348 -0.718742 13 C d -1
26 0.701126 1 O d 1 456 0.630845 17 C d -1
429 0.562562 16 C d -1 13 -0.552050 1 O pz
458 0.544433 17 C d 1 78 -0.534933 3 C d -1
188 -0.534084 7 C d 1 294 -0.525605 11 C d -1
Vector 329 Occ=0.000000D+00 E= 2.116023D+00
MO Center= 3.0D-01, 8.7D-01, 1.0D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 -12.608709 8 C s 118 -12.002910 5 C s
91 11.717155 4 C s 37 11.467796 2 C s
174 -10.907724 7 C py 64 -8.566218 3 C s
147 7.412905 6 C py 200 -7.425382 8 C px
38 6.144074 2 C px 255 6.165182 10 C py
Vector 330 Occ=0.000000D+00 E= 2.120896D+00
MO Center= 6.3D-01, 5.6D-01, 1.0D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 15.505533 7 C s 145 -13.705630 6 C s
199 -11.940409 8 C s 91 -9.486617 4 C s
95 -9.212842 4 C s 254 -8.241193 10 C px
64 7.854544 3 C s 173 7.221561 7 C px
200 -6.915756 8 C px 118 6.613393 5 C s
Vector 331 Occ=0.000000D+00 E= 2.124212D+00
MO Center= -1.3D+00, -1.2D+00, 1.5D-04, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
458 1.142915 17 C d 1 485 0.948066 18 O d 1
287 0.865915 11 C pz 472 -0.805742 18 O pz
260 -0.796427 10 C pz 53 -0.595787 2 C d 1
341 -0.515408 13 C pz 429 0.490331 16 C d -1
26 -0.473046 1 O d 1 13 0.470573 1 O pz
Vector 332 Occ=0.000000D+00 E= 2.168847D+00
MO Center= -8.2D-01, -9.5D-01, 3.3D-04, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 -16.517203 8 C s 200 -15.954752 8 C px
172 15.447981 7 C s 255 15.015905 10 C py
174 -11.731007 7 C py 253 11.112541 10 C s
442 9.082773 17 C s 281 8.955964 11 C px
145 -8.536724 6 C s 254 7.491964 10 C px
Vector 333 Occ=0.000000D+00 E= 2.176339D+00
MO Center= 5.2D-01, 1.4D+00, -9.1D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 12.607124 7 C s 146 8.836935 6 C px
145 -7.850324 6 C s 199 -7.578265 8 C s
68 6.655678 3 C s 173 5.841246 7 C px
64 -5.793079 3 C s 419 -5.314890 16 C s
122 -5.158161 5 C s 151 -5.112498 6 C py
Vector 334 Occ=0.000000D+00 E= 2.235962D+00
MO Center= 7.4D-01, -1.0D+00, -2.4D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 30.643573 11 C s 253 -27.230106 10 C s
388 18.176256 15 C s 415 -17.042402 16 C s
254 -15.620725 10 C px 334 -13.800630 13 C s
281 -12.633266 11 C px 335 11.994928 13 C px
442 11.804564 17 C s 443 9.929856 17 C px
Vector 335 Occ=0.000000D+00 E= 2.247544D+00
MO Center= 1.2D+00, -7.7D-01, 4.1D-05, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 0.956313 13 C d 1 161 -0.817846 6 C d 1
188 -0.753676 7 C d 1 269 0.743136 10 C d 1
377 0.741779 14 O d 1 296 0.714504 11 C d 1
364 0.717193 14 O pz 159 -0.696812 6 C d -1
213 0.686147 8 C d -1 321 -0.649189 12 O d -1
Vector 336 Occ=0.000000D+00 E= 2.257548D+00
MO Center= 2.8D-01, -6.4D-01, 1.1D-04, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 21.300032 11 C s 253 -17.973319 10 C s
388 14.845650 15 C s 334 -13.215277 13 C s
254 -11.121204 10 C px 335 11.075239 13 C px
415 -11.081984 16 C s 442 10.317166 17 C s
281 -8.701054 11 C px 282 -8.238850 11 C py
Vector 337 Occ=0.000000D+00 E= 2.331509D+00
MO Center= -1.4D+00, -2.2D-02, -1.2D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 1.644947 8 C d 1 229 -1.182473 9 O pz
186 -1.062445 7 C d -1 242 1.061297 9 O d 1
267 0.971891 10 C d -1 456 0.784811 17 C d -1
53 -0.675502 2 C d 1 296 -0.648138 11 C d 1
269 -0.599809 10 C d 1 51 -0.562292 2 C d -1
Vector 338 Occ=0.000000D+00 E= 2.341989D+00
MO Center= 5.8D-01, -8.9D-01, 2.1D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 11.367241 10 C s 281 9.098341 11 C px
388 -7.467336 15 C s 254 6.375846 10 C px
280 -6.290091 11 C s 335 -5.848525 13 C px
282 4.503633 11 C py 307 -4.337632 12 O s
469 -3.969638 18 O s 311 -3.376120 12 O s
Vector 339 Occ=0.000000D+00 E= 2.396817D+00
MO Center= 1.4D+00, -1.1D+00, -2.8D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 1.347433 13 C d 1 294 1.027332 11 C d -1
364 0.896216 14 O pz 377 0.862749 14 O d 1
321 0.829547 12 O d -1 161 0.783108 6 C d 1
152 -0.767288 6 C pz 188 0.767078 7 C d 1
269 -0.765965 10 C d 1 213 -0.736928 8 C d -1
Vector 340 Occ=0.000000D+00 E= 2.420303D+00
MO Center= -1.4D+00, 1.7D+00, -2.2D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.201809 1 O s 488 -6.340317 19 H s
199 -4.233803 8 C s 253 4.117812 10 C s
12 3.935031 1 O py 498 -3.762170 20 H s
54 -3.711490 2 C d 2 176 3.673062 7 C s
280 -3.505144 11 C s 257 -3.418379 10 C s
Vector 341 Occ=0.000000D+00 E= 2.434265D+00
MO Center= -4.0D-01, -6.7D-01, 1.6D-04, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 -6.692688 8 C py 257 -6.552996 10 C s
307 6.391275 12 O s 176 6.139508 7 C s
280 -5.887018 11 C s 446 -5.491947 17 C s
469 -5.318329 18 O s 548 4.559243 25 H s
286 -4.286231 11 C py 10 4.181523 1 O s
Vector 342 Occ=0.000000D+00 E= 2.476343D+00
MO Center= -1.7D+00, 1.1D+00, -4.6D-05, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 6.297426 10 C s 172 5.782005 7 C s
469 5.790525 18 O s 199 -5.577107 8 C s
442 -5.334905 17 C s 37 -4.953060 2 C s
145 -4.603535 6 C s 280 -4.598934 11 C s
14 4.257228 1 O s 200 -3.584705 8 C px
Vector 343 Occ=0.000000D+00 E= 2.511163D+00
MO Center= -1.7D+00, -1.6D+00, 4.4D-04, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 6.699360 16 C s 338 -6.483924 13 C s
258 5.954779 10 C px 145 4.944339 6 C s
176 4.890973 7 C s 443 -4.675731 17 C px
442 4.535684 17 C s 473 -4.480167 18 O s
447 -4.416223 17 C px 280 -4.041554 11 C s
Vector 344 Occ=0.000000D+00 E= 2.554997D+00
MO Center= -9.9D-01, -4.2D-01, 3.7D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.560539 2 C s 469 7.759182 18 O s
205 6.673284 8 C py 10 -5.872807 1 O s
442 -5.603114 17 C s 145 -5.269497 6 C s
254 -4.738196 10 C px 307 4.637613 12 O s
548 -4.465940 25 H s 446 4.234425 17 C s
Vector 345 Occ=0.000000D+00 E= 2.597668D+00
MO Center= -1.3D+00, 2.1D+00, -2.3D-04, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 11.036096 2 C s 95 7.092338 4 C s
172 -6.194680 7 C s 145 4.399812 6 C s
488 4.247176 19 H s 118 -4.133290 5 C s
12 -3.987292 1 O py 10 -3.852394 1 O s
64 -3.826406 3 C s 498 -3.790590 20 H s
Vector 346 Occ=0.000000D+00 E= 2.639168D+00
MO Center= -1.4D+00, 7.1D-02, 1.1D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 6.908289 17 C s 253 -4.932645 10 C s
199 3.639621 8 C s 95 3.384701 4 C s
257 -3.396374 10 C s 176 3.212189 7 C s
38 -3.123537 2 C px 205 -3.076522 8 C py
174 3.001116 7 C py 446 -2.953474 17 C s
Vector 347 Occ=0.000000D+00 E= 2.658666D+00
MO Center= 6.1D-02, -7.5D-01, 5.9D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 8.175285 17 C s 37 6.581128 2 C s
307 6.202242 12 O s 174 -5.440681 7 C py
147 5.207137 6 C py 95 4.779698 4 C s
392 4.311650 15 C s 200 -4.193520 8 C px
145 -4.103529 6 C s 361 -4.101655 14 O s
Vector 348 Occ=0.000000D+00 E= 2.667584D+00
MO Center= -3.2D-01, -7.1D-01, 1.1D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.342988 8 C s 145 6.318816 6 C s
172 -5.716762 7 C s 280 5.635563 11 C s
311 -5.028371 12 O s 442 -4.337770 17 C s
282 4.291385 11 C py 226 -3.932719 9 O s
255 -3.927963 10 C py 307 -3.607885 12 O s
Vector 349 Occ=0.000000D+00 E= 2.691794D+00
MO Center= -1.4D+00, -7.7D-01, 2.0D-04, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 5.712804 9 O s 255 -4.780872 10 C py
443 -4.752777 17 C px 200 4.136020 8 C px
216 -3.759070 8 C d 2 38 -3.437939 2 C px
469 -3.384527 18 O s 227 3.149615 9 O px
338 3.053385 13 C s 270 -2.870831 10 C d 2
Vector 350 Occ=0.000000D+00 E= 2.733181D+00
MO Center= 3.3D-01, -6.4D-01, -3.4D-05, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 12.879864 6 C s 280 12.901574 11 C s
253 -8.794845 10 C s 172 -6.499990 7 C s
254 -5.753574 10 C px 200 5.273450 8 C px
173 -5.190391 7 C px 307 -5.151040 12 O s
415 -4.761793 16 C s 311 -4.660548 12 O s
Vector 351 Occ=0.000000D+00 E= 2.742121D+00
MO Center= 3.5D-01, 2.7D+00, 4.7D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.037765 7 C pz 206 -0.779071 8 C pz
287 -0.703183 11 C pz 63 0.671215 3 C pz
90 0.644613 4 C pz 117 0.615811 5 C pz
59 -0.599167 3 C pz 36 0.593009 2 C pz
86 -0.576666 4 C pz 113 -0.559650 5 C pz
Vector 352 Occ=0.000000D+00 E= 2.748996D+00
MO Center= 1.2D+00, -1.0D+00, -1.3D-04, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 6.396815 17 C s 334 -5.421653 13 C s
253 -4.087971 10 C s 199 3.893892 8 C s
226 -3.760022 9 O s 280 3.625854 11 C s
415 -3.572599 16 C s 528 3.331674 23 H s
388 3.056787 15 C s 146 2.933303 6 C px
Vector 353 Occ=0.000000D+00 E= 2.789452D+00
MO Center= 3.8D-01, -2.3D+00, 1.4D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.007545 10 C pz 206 -0.844259 8 C pz
414 0.718181 16 C pz 410 -0.636485 16 C pz
152 -0.604293 6 C pz 279 0.607019 11 C pz
441 0.580523 17 C pz 252 0.576806 10 C pz
333 0.563124 13 C pz 387 0.538365 15 C pz
Vector 354 Occ=0.000000D+00 E= 2.799375D+00
MO Center= 2.3D+00, -1.1D+00, -2.9D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 -7.425531 14 O s 334 6.992266 13 C s
335 6.344643 13 C px 365 -4.787126 14 O s
362 4.255986 14 O px 281 -3.905335 11 C px
199 3.812966 8 C s 282 -3.775314 11 C py
118 3.455372 5 C s 419 3.268458 16 C s
Vector 355 Occ=0.000000D+00 E= 2.833526D+00
MO Center= 9.8D-01, 2.5D+00, 6.5D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.266321 4 C s 508 -3.574396 21 H s
122 -3.108934 5 C s 172 -3.047453 7 C s
177 2.853747 7 C px 68 2.645284 3 C s
258 -2.479429 10 C px 178 2.190509 7 C py
419 -2.089599 16 C s 498 -1.960576 20 H s
Vector 356 Occ=0.000000D+00 E= 2.850686D+00
MO Center= -1.5D+00, 5.5D-01, -3.9D-06, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 6.171500 8 C py 257 4.449419 10 C s
41 -4.309361 2 C s 176 -4.290151 7 C s
212 3.941789 8 C d -2 446 3.751199 17 C s
286 3.426247 11 C py 151 3.132110 6 C py
95 2.985912 4 C s 68 2.954246 3 C s
Vector 357 Occ=0.000000D+00 E= 2.873894D+00
MO Center= -7.4D-02, 3.2D-01, 2.6D-04, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.349057 7 C pz 198 0.951843 8 C pz
260 0.846935 10 C pz 171 0.838217 7 C pz
152 -0.713119 6 C pz 194 -0.688573 8 C pz
206 -0.670637 8 C pz 44 -0.664276 2 C pz
167 -0.623553 7 C pz 117 -0.595309 5 C pz
Vector 358 Occ=0.000000D+00 E= 2.876579D+00
MO Center= 7.3D-01, -1.8D+00, -1.7D-04, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 3.897777 15 C s 95 3.781917 4 C s
415 -3.769267 16 C s 149 -3.715469 6 C s
199 -3.704201 8 C s 254 -3.576471 10 C px
528 3.277227 23 H s 361 -3.013961 14 O s
280 2.811136 11 C s 419 2.782845 16 C s
Vector 359 Occ=0.000000D+00 E= 2.914364D+00
MO Center= -1.5D-01, -2.0D+00, 3.2D-04, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -5.459546 15 C s 253 5.257624 10 C s
254 4.824888 10 C px 281 4.834341 11 C px
151 -4.060582 6 C py 417 3.518287 16 C py
286 -3.430435 11 C py 538 3.398802 24 H s
149 3.333154 6 C s 280 -3.217894 11 C s
Vector 360 Occ=0.000000D+00 E= 2.919049D+00
MO Center= 6.9D-01, 3.1D+00, -1.9D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.098439 4 C pz 86 -0.799909 4 C pz
63 -0.764740 3 C pz 117 0.752334 5 C pz
36 -0.656571 2 C pz 113 -0.563644 5 C pz
59 0.552203 3 C pz 144 -0.536996 6 C pz
32 0.472848 2 C pz 140 0.380015 6 C pz
Vector 361 Occ=0.000000D+00 E= 2.921589D+00
MO Center= 2.5D-01, 3.2D+00, 3.7D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.107859 3 C pz 59 -0.813445 3 C pz
117 -0.769163 5 C pz 90 0.757031 4 C pz
179 -0.688668 7 C pz 36 -0.617320 2 C pz
206 0.607618 8 C pz 260 -0.582343 10 C pz
113 0.557766 5 C pz 86 -0.544536 4 C pz
Vector 362 Occ=0.000000D+00 E= 2.931639D+00
MO Center= -1.1D+00, 2.3D+00, 2.2D-04, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 -4.378398 7 C py 172 -4.253891 7 C s
37 4.106602 2 C s 147 3.486688 6 C py
39 -3.068168 2 C py 255 -3.054293 10 C py
95 3.035768 4 C s 442 -2.658426 17 C s
119 2.077314 5 C px 335 -2.022460 13 C px
Vector 363 Occ=0.000000D+00 E= 2.952624D+00
MO Center= -4.2D-02, 2.6D-01, -1.1D-04, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 6.017574 8 C px 230 4.518978 9 O s
255 -3.449781 10 C py 226 3.385974 9 O s
307 3.386283 12 O s 158 3.233992 6 C d -2
174 3.181400 7 C py 293 -2.714024 11 C d -2
185 2.628556 7 C d -2 281 2.329590 11 C px
Vector 364 Occ=0.000000D+00 E= 2.960347D+00
MO Center= 1.3D-02, -5.0D-01, 1.1D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.723533 10 C pz 287 -1.581563 11 C pz
179 -1.318389 7 C pz 152 1.183324 6 C pz
414 -0.842820 16 C pz 252 0.801569 10 C pz
144 0.723662 6 C pz 44 0.672790 2 C pz
341 0.659273 13 C pz 449 -0.653982 17 C pz
Vector 365 Occ=0.000000D+00 E= 2.975998D+00
MO Center= 8.1D-01, -2.8D+00, 3.5D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 1.193656 15 C pz 383 -0.885841 15 C pz
179 -0.767543 7 C pz 152 0.687119 6 C pz
441 -0.653523 17 C pz 206 0.617972 8 C pz
414 0.608675 16 C pz 279 -0.593942 11 C pz
333 -0.590281 13 C pz 437 0.456665 17 C pz
Vector 366 Occ=0.000000D+00 E= 2.984532D+00
MO Center= -1.1D+00, -2.6D+00, 2.2D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 5.135139 17 C s 255 4.046942 10 C py
205 3.862322 8 C py 253 -3.743118 10 C s
419 -3.706439 16 C s 444 3.539995 17 C py
176 -3.415458 7 C s 257 3.386937 10 C s
68 3.341463 3 C s 174 3.290829 7 C py
Vector 367 Occ=0.000000D+00 E= 3.019257D+00
MO Center= 4.8D-01, 2.8D+00, 1.4D-05, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.944043 3 C s 205 3.516709 8 C py
518 -3.533157 22 H s 119 3.447269 5 C px
419 -3.398050 16 C s 151 -3.329640 6 C py
37 -2.992594 2 C s 66 -2.998868 3 C py
95 -2.820133 4 C s 498 2.780920 20 H s
Vector 368 Occ=0.000000D+00 E= 3.023021D+00
MO Center= 7.4D-02, -1.6D-01, 9.7D-05, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 1.136169 11 C pz 144 -0.921172 6 C pz
36 0.851736 2 C pz 341 -0.784042 13 C pz
152 -0.728316 6 C pz 260 -0.720993 10 C pz
333 0.640242 13 C pz 140 0.614827 6 C pz
387 0.601966 15 C pz 441 -0.586830 17 C pz
Vector 369 Occ=0.000000D+00 E= 3.048252D+00
MO Center= -4.2D-01, -6.4D-01, 1.3D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.716430 10 C pz 287 -1.316561 11 C pz
198 0.975958 8 C pz 441 0.956593 17 C pz
449 -0.939083 17 C pz 341 0.784450 13 C pz
333 -0.733690 13 C pz 206 -0.672306 8 C pz
437 -0.668704 17 C pz 194 -0.638704 8 C pz
Vector 370 Occ=0.000000D+00 E= 3.077678D+00
MO Center= 6.6D-01, -8.1D-01, 5.6D-06, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 -0.942265 13 C pz 279 0.913911 11 C pz
252 0.656446 10 C pz 329 0.638332 13 C pz
275 -0.629483 11 C pz 260 0.624663 10 C pz
441 -0.560537 17 C pz 179 -0.543584 7 C pz
449 -0.495690 17 C pz 283 -0.486119 11 C pz
Vector 371 Occ=0.000000D+00 E= 3.150252D+00
MO Center= 2.2D-01, 3.6D-01, -1.9D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
417 -2.889331 16 C py 442 2.836720 17 C s
37 2.760174 2 C s 334 -2.572494 13 C s
415 -2.425170 16 C s 145 -2.346082 6 C s
388 2.310253 15 C s 95 -2.273597 4 C s
390 2.221206 15 C py 443 1.926710 17 C px
Vector 372 Occ=0.000000D+00 E= 3.160512D+00
MO Center= 2.9D-02, 4.0D-01, 7.3D-05, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.066719 8 C pz 202 -0.712667 8 C pz
194 -0.702981 8 C pz 314 0.640841 12 O pz
179 0.620304 7 C pz 279 0.588649 11 C pz
171 -0.579883 7 C pz 148 -0.549507 6 C pz
175 0.538382 7 C pz 252 -0.540397 10 C pz
Vector 373 Occ=0.000000D+00 E= 3.166509D+00
MO Center= 4.0D-01, -9.6D-01, 6.7D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 -3.118070 13 C s 91 -3.005552 4 C s
64 2.932934 3 C s 419 2.690369 16 C s
415 -2.673900 16 C s 118 2.599625 5 C s
93 2.454451 4 C py 176 2.293807 7 C s
417 -2.065541 16 C py 254 -2.025256 10 C px
Vector 374 Occ=0.000000D+00 E= 3.189251D+00
MO Center= 1.9D-01, -3.4D-01, 3.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 2.889789 4 C s 280 2.160004 11 C s
145 -2.086663 6 C s 417 1.959545 16 C py
442 -1.824104 17 C s 392 1.805016 15 C s
415 1.784518 16 C s 443 -1.750420 17 C px
475 -1.696702 18 O py 459 -1.630237 17 C d 2
Vector 375 Occ=0.000000D+00 E= 3.193760D+00
MO Center= 2.1D-01, 1.4D+00, -2.6D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 0.604935 10 C pz 333 -0.505625 13 C pz
36 0.473706 2 C pz 179 0.458901 7 C pz
248 -0.397755 10 C pz 127 -0.365600 5 C d -1
100 0.337278 4 C d -1 46 -0.334685 2 C d -1
156 -0.335797 6 C d 1 198 -0.331244 8 C pz
Vector 376 Occ=0.000000D+00 E= 3.207962D+00
MO Center= 3.7D-01, 4.5D-01, 4.6D-05, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.573358 7 C pz 44 -0.493142 2 C pz
144 0.430348 6 C pz 152 -0.380730 6 C pz
154 -0.332389 6 C d -1 260 -0.321131 10 C pz
198 -0.306955 8 C pz 129 -0.297016 5 C d 1
451 -0.284705 17 C d -1 102 -0.283085 4 C d 1
Vector 377 Occ=0.000000D+00 E= 3.242045D+00
MO Center= 3.4D-01, 2.5D+00, -8.0D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 -0.960101 7 C pz 90 0.909651 4 C pz
144 0.897179 6 C pz 63 -0.826824 3 C pz
117 -0.799936 5 C pz 36 0.728208 2 C pz
179 -0.670475 7 C pz 152 0.666582 6 C pz
175 0.620048 7 C pz 44 0.612632 2 C pz
Vector 378 Occ=0.000000D+00 E= 3.243570D+00
MO Center= 2.2D-01, 7.3D-01, 7.7D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 5.429952 6 C s 307 -4.110773 12 O s
280 4.073762 11 C s 95 3.974753 4 C s
118 -3.916062 5 C s 91 3.513150 4 C s
419 -3.405284 16 C s 64 -3.129277 3 C s
119 3.097507 5 C px 338 3.011594 13 C s
Vector 379 Occ=0.000000D+00 E= 3.253133D+00
MO Center= 4.1D-03, 4.5D-01, 9.0D-05, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 7.025528 4 C s 199 4.280895 8 C s
392 4.196099 15 C s 149 -4.096235 6 C s
43 -2.992073 2 C py 91 2.984989 4 C s
119 2.834779 5 C px 284 -2.734702 11 C s
64 -2.672782 3 C s 93 -2.535663 4 C py
Vector 380 Occ=0.000000D+00 E= 3.270069D+00
MO Center= 4.7D-01, -2.1D+00, 9.4D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -0.921793 11 C pz 387 -0.888443 15 C pz
252 0.866370 10 C pz 414 0.833287 16 C pz
441 -0.684297 17 C pz 333 0.665615 13 C pz
283 0.651554 11 C pz 256 -0.623288 10 C pz
260 0.582051 10 C pz 275 0.574167 11 C pz
Vector 381 Occ=0.000000D+00 E= 3.283692D+00
MO Center= 1.8D-01, -4.4D-01, 6.5D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.547811 7 C pz 171 0.468295 7 C pz
441 0.452433 17 C pz 152 -0.377863 6 C pz
144 0.354268 6 C pz 206 -0.349640 8 C pz
451 0.341198 17 C d -1 314 0.317166 12 O pz
252 -0.314738 10 C pz 424 -0.307396 16 C d -1
Vector 382 Occ=0.000000D+00 E= 3.308943D+00
MO Center= 3.0D-01, -1.6D+00, 1.4D-04, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 0.438510 10 C pz 252 0.424976 10 C pz
279 0.425656 11 C pz 424 -0.385268 16 C d -1
399 -0.376645 15 C d 1 453 0.371233 17 C d 1
449 -0.325575 17 C pz 426 0.323551 16 C d 1
404 0.300041 15 C d 1 248 -0.275230 10 C pz
Vector 383 Occ=0.000000D+00 E= 3.336038D+00
MO Center= 4.8D-01, 2.7D+00, 5.0D-05, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.854552 4 C s 151 -2.292010 6 C py
392 2.082765 15 C s 254 -1.877896 10 C px
280 1.886997 11 C s 281 -1.742284 11 C px
199 1.608514 8 C s 420 -1.582718 16 C px
172 -1.543505 7 C s 284 -1.500449 11 C s
Vector 384 Occ=0.000000D+00 E= 3.359837D+00
MO Center= -4.5D-02, 7.4D-01, 6.5D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 5.304750 4 C s 145 4.490477 6 C s
172 -3.675430 7 C s 173 -3.100961 7 C px
146 -2.446404 6 C px 201 -2.399971 8 C py
95 2.254408 4 C s 118 -2.250889 5 C s
119 2.213605 5 C px 388 -2.199469 15 C s
Vector 385 Occ=0.000000D+00 E= 3.388562D+00
MO Center= 1.9D-01, -2.4D-01, 5.3D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 5.296146 4 C s 254 -3.885220 10 C px
201 3.315547 8 C py 280 2.777948 11 C s
309 -2.585792 12 O py 41 -2.568981 2 C s
173 2.468712 7 C px 69 -2.175447 3 C px
149 -2.141763 6 C s 442 -2.096753 17 C s
Vector 386 Occ=0.000000D+00 E= 3.394133D+00
MO Center= 2.6D-01, 9.6D-01, 7.7D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 4.317756 8 C s 173 3.280300 7 C px
338 3.028581 13 C s 419 -2.997702 16 C s
145 -2.843727 6 C s 118 -2.756320 5 C s
64 2.658190 3 C s 415 2.209325 16 C s
254 2.171230 10 C px 39 -2.045287 2 C py
Vector 387 Occ=0.000000D+00 E= 3.403879D+00
MO Center= 4.3D-01, 2.5D+00, -4.5D-05, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.467789 5 C d 1 78 -0.462803 3 C d -1
134 -0.423364 5 C d 1 48 0.421063 2 C d 1
73 0.399501 3 C d -1 100 -0.399339 4 C d -1
105 0.397744 4 C d -1 46 -0.297954 2 C d -1
127 0.289526 5 C d -1 102 -0.275076 4 C d 1
Vector 388 Occ=0.000000D+00 E= 3.409996D+00
MO Center= 6.4D-01, 5.3D-01, 5.2D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 5.706794 7 C s 91 -4.434218 4 C s
254 2.959743 10 C px 201 -2.583511 8 C py
95 2.547670 4 C s 281 2.515854 11 C px
258 2.458669 10 C px 442 2.429307 17 C s
508 2.161828 21 H s 122 2.142260 5 C s
Vector 389 Occ=0.000000D+00 E= 3.436329D+00
MO Center= 4.4D-01, -1.3D-01, 1.9D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 4.863775 7 C s 199 -4.423969 8 C s
91 -3.584584 4 C s 253 3.501718 10 C s
95 3.237763 4 C s 37 3.065225 2 C s
146 2.931132 6 C px 151 -2.592076 6 C py
200 -2.300361 8 C px 64 -2.230684 3 C s
Vector 390 Occ=0.000000D+00 E= 3.437832D+00
MO Center= 3.3D-01, 1.5D+00, -8.3D-05, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.466353 6 C d -1 75 0.458394 3 C d 1
80 -0.383709 3 C d 1 40 0.381604 2 C pz
175 -0.364934 7 C pz 102 -0.328845 4 C d 1
181 0.318184 7 C d -1 53 0.311525 2 C d 1
48 -0.306685 2 C d 1 107 0.303375 4 C d 1
Vector 391 Occ=0.000000D+00 E= 3.455140D+00
MO Center= -2.8D-01, 6.0D-01, 1.4D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.570766 8 C d -1 156 -0.396016 6 C d 1
46 0.375352 2 C d -1 73 -0.358172 3 C d -1
51 -0.354544 2 C d -1 161 0.307078 6 C d 1
175 -0.301008 7 C pz 213 -0.290929 8 C d -1
424 -0.287016 16 C d -1 78 0.256924 3 C d -1
Vector 392 Occ=0.000000D+00 E= 3.456375D+00
MO Center= 4.7D-01, 2.7D-01, -3.0D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.249311 8 C s 95 3.498654 4 C s
172 -3.365063 7 C s 174 3.118305 7 C py
145 3.086268 6 C s 334 -3.011267 13 C s
254 2.988352 10 C px 415 2.668071 16 C s
151 -2.251053 6 C py 200 2.115503 8 C px
Vector 393 Occ=0.000000D+00 E= 3.462254D+00
MO Center= 5.7D-01, -1.4D+00, 7.0D-05, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.984939 7 C s 257 -3.765184 10 C s
388 3.077968 15 C s 415 3.058015 16 C s
68 -2.672426 3 C s 253 -2.648572 10 C s
122 2.626757 5 C s 528 -2.635371 23 H s
172 -2.395876 7 C s 177 -2.379627 7 C px
Vector 394 Occ=0.000000D+00 E= 3.472064D+00
MO Center= -7.0D-02, 6.4D-01, -7.7D-06, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.636141 8 C d 1 148 -0.498205 6 C pz
260 0.371655 10 C pz 127 0.342736 5 C d -1
129 -0.331209 5 C d 1 159 0.296648 6 C d -1
287 -0.292576 11 C pz 48 -0.289336 2 C d 1
215 -0.273237 8 C d 1 154 -0.270861 6 C d -1
Vector 395 Occ=0.000000D+00 E= 3.485521D+00
MO Center= 5.1D-01, -4.6D-01, 5.3D-05, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 6.558510 10 C s 280 -5.064947 11 C s
334 -4.521465 13 C s 118 4.368385 5 C s
95 -4.328159 4 C s 199 -4.047088 8 C s
254 4.058745 10 C px 281 3.844518 11 C px
173 -3.594836 7 C px 146 -3.527459 6 C px
Vector 396 Occ=0.000000D+00 E= 3.494362D+00
MO Center= 6.9D-01, -2.5D+00, 1.2D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.527747 13 C d 1 453 0.529187 17 C d 1
397 0.515113 15 C d -1 402 -0.490125 15 C d -1
343 -0.394278 13 C d -1 458 -0.373332 17 C d 1
429 0.369316 16 C d -1 424 -0.330298 16 C d -1
256 0.298147 10 C pz 287 -0.291859 11 C pz
Vector 397 Occ=0.000000D+00 E= 3.495305D+00
MO Center= 6.6D-01, 2.7D+00, 2.6D-05, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 -3.185696 10 C s 118 3.086787 5 C s
70 -2.765712 3 C py 64 -2.375468 3 C s
281 -2.155008 11 C px 334 2.118024 13 C s
123 1.907541 5 C px 340 -1.903282 13 C py
499 1.828730 20 H s 419 -1.744270 16 C s
Vector 398 Occ=0.000000D+00 E= 3.504247D+00
MO Center= 6.1D-01, 2.1D+00, -1.0D-05, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 3.612988 7 C px 392 2.832738 15 C s
95 2.754366 4 C s 415 -2.707223 16 C s
43 -2.618234 2 C py 118 -2.463954 5 C s
205 -2.373793 8 C py 66 2.278515 3 C py
37 2.243025 2 C s 178 2.161787 7 C py
Vector 399 Occ=0.000000D+00 E= 3.510892D+00
MO Center= 2.2D-02, -1.8D-01, 4.6D-05, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.417810 10 C d -1 399 0.411171 15 C d 1
48 -0.378051 2 C d 1 53 0.373057 2 C d 1
426 -0.355920 16 C d 1 46 -0.344763 2 C d -1
431 0.345443 16 C d 1 102 -0.343708 4 C d 1
445 -0.304734 17 C pz 337 -0.301960 13 C pz
Vector 400 Occ=0.000000D+00 E= 3.525004D+00
MO Center= 1.4D-01, -8.1D-01, 7.2D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 -3.277560 17 C s 64 -3.242355 3 C s
37 3.075546 2 C s 394 -3.002989 15 C py
10 -2.202873 1 O s 151 -2.054258 6 C py
421 2.023398 16 C py 95 1.875312 4 C s
145 1.810113 6 C s 469 1.810948 18 O s
Vector 401 Occ=0.000000D+00 E= 3.533704D+00
MO Center= -5.6D-03, -7.0D-01, 1.7D-05, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.864633 3 C s 122 -4.265215 5 C s
37 3.100651 2 C s 415 3.097417 16 C s
205 2.690807 8 C py 253 -2.601829 10 C s
10 -2.497543 1 O s 421 -2.493256 16 C py
258 -2.478806 10 C px 284 -2.462291 11 C s
Vector 402 Occ=0.000000D+00 E= 3.551952D+00
MO Center= 5.6D-01, 2.1D-01, -1.9D-05, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.531127 6 C d 1 148 0.400448 6 C pz
121 -0.395214 5 C pz 188 0.362598 7 C d 1
161 -0.356123 6 C d 1 343 -0.344951 13 C d -1
256 0.334205 10 C pz 291 0.322754 11 C d 1
202 -0.314409 8 C pz 183 -0.307641 7 C d 1
Vector 403 Occ=0.000000D+00 E= 3.564260D+00
MO Center= 7.0D-02, -2.1D-01, 6.5D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 3.553712 8 C px 145 3.132059 6 C s
199 -3.128846 8 C s 173 -3.053666 7 C px
95 2.922259 4 C s 230 2.768953 9 O s
442 2.648538 17 C s 149 -2.376915 6 C s
172 -2.367188 7 C s 226 2.289579 9 O s
Vector 404 Occ=0.000000D+00 E= 3.575371D+00
MO Center= 5.7D-01, -8.7D-01, -7.6D-06, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.593289 7 C pz 283 0.529865 11 C pz
289 -0.488469 11 C d -1 179 -0.478913 7 C pz
264 -0.420655 10 C d 1 294 0.404354 11 C d -1
287 -0.361858 11 C pz 348 -0.360189 13 C d -1
418 0.357746 16 C pz 269 0.351076 10 C d 1
Vector 405 Occ=0.000000D+00 E= 3.577387D+00
MO Center= 3.4D-01, 5.4D-01, 6.3D-05, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 5.979981 6 C s 280 4.470785 11 C s
95 3.930421 4 C s 388 -3.641224 15 C s
172 -3.467448 7 C s 118 -3.440292 5 C s
254 -3.449955 10 C px 307 -3.178483 12 O s
119 3.005825 5 C px 281 -2.894558 11 C px
Vector 406 Occ=0.000000D+00 E= 3.588541D+00
MO Center= 5.8D-01, -1.7D+00, 1.2D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 5.436383 4 C s 442 3.817216 17 C s
286 3.396271 11 C py 145 3.349143 6 C s
149 -3.205893 6 C s 253 -3.117841 10 C s
96 -2.213372 4 C px 172 -2.179546 7 C s
311 -2.141813 12 O s 419 2.033040 16 C s
Vector 407 Occ=0.000000D+00 E= 3.602815D+00
MO Center= -9.0D-02, 2.5D-01, 2.7D-05, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.874427 7 C pz 179 -0.858472 7 C pz
260 0.788964 10 C pz 213 -0.734074 8 C d -1
208 0.708513 8 C d -1 256 -0.644241 10 C pz
152 0.576739 6 C pz 291 -0.551644 11 C d 1
287 -0.485373 11 C pz 148 -0.467457 6 C pz
Vector 408 Occ=0.000000D+00 E= 3.623487D+00
MO Center= -4.9D-01, -3.2D-01, 6.7D-05, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 1.036474 10 C pz 202 -0.598567 8 C pz
210 -0.562917 8 C d 1 175 0.550482 7 C pz
260 -0.548429 10 C pz 451 0.538246 17 C d -1
215 0.508465 8 C d 1 456 -0.486423 17 C d -1
283 -0.380808 11 C pz 48 -0.369110 2 C d 1
Vector 409 Occ=0.000000D+00 E= 3.631711D+00
MO Center= 3.7D-01, 5.5D-02, 1.0D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 4.101242 8 C py 68 3.757286 3 C s
118 3.719317 5 C s 257 3.470646 10 C s
176 -3.355930 7 C s 122 -3.101488 5 C s
258 -2.896807 10 C px 172 -2.878670 7 C s
37 2.826486 2 C s 254 2.810591 10 C px
Vector 410 Occ=0.000000D+00 E= 3.636621D+00
MO Center= 3.8D-01, 1.1D+00, 4.8D-05, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 4.900332 5 C s 64 -4.255939 3 C s
253 -3.358815 10 C s 37 3.212567 2 C s
172 -3.195697 7 C s 199 3.086817 8 C s
38 2.378831 2 C px 91 -2.336262 4 C s
442 2.314079 17 C s 119 -1.725546 5 C px
Vector 411 Occ=0.000000D+00 E= 3.652131D+00
MO Center= 6.6D-01, 6.1D-01, 6.8D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 5.626401 6 C s 118 -4.346623 5 C s
415 -4.028860 16 C s 147 3.788138 6 C py
280 -3.474067 11 C s 64 3.446291 3 C s
388 3.349566 15 C s 178 -3.242640 7 C py
174 -2.624775 7 C py 443 2.613914 17 C px
Vector 412 Occ=0.000000D+00 E= 3.656833D+00
MO Center= 7.3D-01, 9.7D-01, -2.0D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.611499 6 C d -1 154 -0.538410 6 C d -1
67 0.479560 3 C pz 80 -0.465101 3 C d 1
283 0.464064 11 C pz 75 0.429366 3 C d 1
121 -0.421181 5 C pz 53 0.387045 2 C d 1
179 -0.388978 7 C pz 345 0.386232 13 C d 1
Vector 413 Occ=0.000000D+00 E= 3.673398D+00
MO Center= 6.3D-01, 1.5D+00, 1.8D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 8.166908 4 C s 118 -7.828260 5 C s
95 -5.476689 4 C s 64 -4.709507 3 C s
172 4.273142 7 C s 254 -2.954043 10 C px
280 2.951113 11 C s 284 2.542422 11 C s
158 -2.364552 6 C d -2 185 -2.339489 7 C d -2
Vector 414 Occ=0.000000D+00 E= 3.678535D+00
MO Center= 3.7D-01, 2.7D+00, 2.6D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.611331 4 C pz 127 0.581082 5 C d -1
132 -0.569998 5 C d -1 51 -0.516515 2 C d -1
46 0.460288 2 C d -1 121 -0.449603 5 C pz
53 0.425087 2 C d 1 48 -0.391308 2 C d 1
105 -0.391305 4 C d -1 100 0.381686 4 C d -1
Vector 415 Occ=0.000000D+00 E= 3.694256D+00
MO Center= 1.6D-01, -3.3D-01, 4.1D-05, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 -7.657931 11 C s 199 7.103584 8 C s
145 -5.515294 6 C s 174 5.164965 7 C py
415 -4.642935 16 C s 173 3.999214 7 C px
282 3.476547 11 C py 38 -3.449583 2 C px
334 3.427220 13 C s 254 3.379393 10 C px
Vector 416 Occ=0.000000D+00 E= 3.703399D+00
MO Center= 5.7D-01, -7.2D-01, 3.3D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.592685 13 C d -1 391 0.554829 15 C pz
343 -0.531782 13 C d -1 186 -0.439773 7 C d -1
215 0.440530 8 C d 1 107 -0.436852 4 C d 1
94 -0.418019 4 C pz 402 0.409767 15 C d -1
148 -0.402261 6 C pz 260 0.383435 10 C pz
Vector 417 Occ=0.000000D+00 E= 3.717236D+00
MO Center= 4.5D-01, -1.8D-01, 3.9D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.606801 4 C pz 67 0.602551 3 C pz
175 0.558193 7 C pz 148 -0.520877 6 C pz
287 -0.498675 11 C pz 121 0.488908 5 C pz
134 0.438890 5 C d 1 107 -0.430178 4 C d 1
105 0.392345 4 C d -1 418 -0.391671 16 C pz
Vector 418 Occ=0.000000D+00 E= 3.729005D+00
MO Center= 2.6D-01, 1.1D+00, 5.7D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.570188 3 C d -1 105 -0.564864 4 C d -1
40 0.512029 2 C pz 188 -0.510721 7 C d 1
152 0.454080 6 C pz 179 -0.455331 7 C pz
418 -0.446587 16 C pz 100 0.441338 4 C d -1
73 -0.428475 3 C d -1 183 0.430570 7 C d 1
Vector 419 Occ=0.000000D+00 E= 3.737066D+00
MO Center= 1.4D-01, 7.6D-01, 3.1D-05, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 -8.725567 7 C py 37 8.524764 2 C s
64 -5.909634 3 C s 199 -5.698585 8 C s
38 4.649136 2 C px 200 -3.789555 8 C px
147 3.743454 6 C py 388 2.795855 15 C s
442 -2.459918 17 C s 253 2.343952 10 C s
Vector 420 Occ=0.000000D+00 E= 3.743868D+00
MO Center= 1.3D-01, -6.9D-01, 6.3D-05, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 7.139663 17 C s 145 6.560151 6 C s
37 -5.123563 2 C s 255 4.882705 10 C py
415 -4.295064 16 C s 173 -3.530341 7 C px
443 3.510643 17 C px 253 -3.395344 10 C s
334 3.369772 13 C s 172 -2.395255 7 C s
Vector 421 Occ=0.000000D+00 E= 3.751180D+00
MO Center= 2.4D-01, -3.2D-01, 1.2D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 -0.542479 11 C d -1 289 0.504944 11 C d -1
350 -0.494860 13 C d 1 154 0.412158 6 C d -1
458 0.409924 17 C d 1 345 0.378294 13 C d 1
159 -0.372293 6 C d -1 445 -0.354702 17 C pz
456 -0.350241 17 C d -1 186 -0.347253 7 C d -1
Vector 422 Occ=0.000000D+00 E= 3.754229D+00
MO Center= 2.1D-01, -1.2D-01, 2.3D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 4.150597 10 C s 91 3.688243 4 C s
151 3.312464 6 C py 286 3.238478 11 C py
257 3.149758 10 C s 446 3.157318 17 C s
176 -2.963176 7 C s 443 -2.963870 17 C px
118 -2.809198 5 C s 205 2.652659 8 C py
Vector 423 Occ=0.000000D+00 E= 3.755705D+00
MO Center= 2.2D-01, -1.6D+00, 5.7D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.757344 8 C d 1 267 0.751746 10 C d -1
391 -0.695465 15 C pz 256 0.673792 10 C pz
404 -0.620119 15 C d 1 202 -0.605138 8 C pz
418 0.565595 16 C pz 262 -0.551461 10 C d -1
350 0.544341 13 C d 1 431 -0.543630 16 C d 1
Vector 424 Occ=0.000000D+00 E= 3.768060D+00
MO Center= 3.8D-01, -4.0D-01, 6.5D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 8.328167 10 C py 442 6.645644 17 C s
334 -5.471162 13 C s 199 -5.394096 8 C s
282 -4.841734 11 C py 200 -4.728345 8 C px
172 4.592585 7 C s 281 3.835902 11 C px
335 3.106753 13 C px 64 2.985682 3 C s
Vector 425 Occ=0.000000D+00 E= 3.785181D+00
MO Center= 7.8D-02, -1.5D+00, 1.3D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 0.683478 16 C d -1 445 -0.633623 17 C pz
402 -0.607819 15 C d -1 269 0.598582 10 C d 1
287 -0.580923 11 C pz 213 0.549402 8 C d -1
260 0.512889 10 C pz 418 0.515042 16 C pz
424 -0.504615 16 C d -1 264 -0.451590 10 C d 1
Vector 426 Occ=0.000000D+00 E= 3.790350D+00
MO Center= 3.7D-01, 1.2D+00, 7.4D-06, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 6.378410 5 C s 145 -5.502427 6 C s
257 -5.160941 10 C s 176 4.978272 7 C s
151 -4.933468 6 C py 199 -4.648343 8 C s
286 -4.080285 11 C py 307 2.983461 12 O s
446 -2.955773 17 C s 146 -2.844950 6 C px
Vector 427 Occ=0.000000D+00 E= 3.798273D+00
MO Center= 1.9D-01, -7.3D-01, 1.1D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 4.298577 11 C s 145 -3.610968 6 C s
37 3.584157 2 C s 172 -3.397489 7 C s
173 2.906219 7 C px 253 2.886860 10 C s
281 2.676095 11 C px 388 -2.607590 15 C s
336 -2.578766 13 C py 64 2.464800 3 C s
Vector 428 Occ=0.000000D+00 E= 3.839188D+00
MO Center= 3.3D-01, -3.8D-01, -2.5D-05, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 7.163129 10 C s 415 -5.724672 16 C s
281 4.982354 11 C px 255 4.286639 10 C py
282 -4.217995 11 C py 442 3.906359 17 C s
118 3.667088 5 C s 254 3.098613 10 C px
146 -2.981033 6 C px 173 -2.873716 7 C px
Vector 429 Occ=0.000000D+00 E= 3.843279D+00
MO Center= -1.4D-01, 1.3D+00, 2.3D-05, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.408391 7 C d -1 159 -0.992712 6 C d -1
53 0.974486 2 C d 1 134 0.758988 5 C d 1
40 -0.743974 2 C pz 148 -0.739880 6 C pz
67 0.718133 3 C pz 181 -0.714372 7 C d -1
121 0.664732 5 C pz 267 -0.664673 10 C d -1
Vector 430 Occ=0.000000D+00 E= 3.852754D+00
MO Center= -1.9D-01, 3.2D-02, 2.9D-04, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 6.410402 17 C s 280 -5.186341 11 C s
255 5.060031 10 C py 145 -4.441564 6 C s
37 4.031471 2 C s 199 -3.745032 8 C s
38 2.875000 2 C px 443 2.830967 17 C px
200 -2.712584 8 C px 151 2.568911 6 C py
Vector 431 Occ=0.000000D+00 E= 3.859996D+00
MO Center= -9.7D-01, 2.5D+00, -1.2D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.841077 6 C d 1 493 -0.827302 19 H pz
188 0.812874 7 C d 1 287 0.692109 11 C pz
260 -0.603683 10 C pz 132 -0.599333 5 C d -1
152 -0.534150 6 C pz 496 0.484567 19 H pz
183 -0.463484 7 C d 1 156 -0.420806 6 C d 1
Vector 432 Occ=0.000000D+00 E= 3.866105D+00
MO Center= 5.7D-01, -3.7D-02, 8.5D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 5.867794 6 C s 388 5.667753 15 C s
64 3.577217 3 C s 172 -3.579432 7 C s
254 3.344946 10 C px 173 -3.275928 7 C px
68 -3.201956 3 C s 334 -2.858681 13 C s
91 -2.783119 4 C s 95 2.739488 4 C s
Vector 433 Occ=0.000000D+00 E= 3.887578D+00
MO Center= 7.2D-01, -2.8D-01, -1.4D-05, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.496309 7 C s 257 -4.197423 10 C s
419 4.180213 16 C s 334 3.987180 13 C s
68 -3.875763 3 C s 338 -3.721199 13 C s
388 -3.468300 15 C s 122 3.401425 5 C s
390 -2.998970 15 C py 392 -2.955639 15 C s
Vector 434 Occ=0.000000D+00 E= 3.889699D+00
MO Center= -6.8D-01, -2.0D+00, 5.0D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 1.035126 10 C d 1 296 0.864958 11 C d 1
458 -0.688678 17 C d 1 553 -0.683448 25 H pz
283 0.672810 11 C pz 152 0.655112 6 C pz
256 -0.653765 10 C pz 264 -0.577417 10 C d 1
179 -0.551274 7 C pz 267 0.535100 10 C d -1
Vector 435 Occ=0.000000D+00 E= 3.898470D+00
MO Center= -2.5D-01, -1.7D+00, 2.8D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 1.084488 10 C d -1 294 -0.865426 11 C d -1
350 -0.788205 13 C d 1 458 -0.759818 17 C d 1
404 0.683500 15 C d 1 418 -0.670927 16 C pz
283 0.612834 11 C pz 391 0.613493 15 C pz
337 -0.599222 13 C pz 431 0.581223 16 C d 1
Vector 436 Occ=0.000000D+00 E= 3.928581D+00
MO Center= 2.8D-01, -7.5D-01, 7.9D-05, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 6.363579 13 C s 280 -5.317536 11 C s
174 -5.235739 7 C py 147 4.671194 6 C py
255 -4.091133 10 C py 307 4.080291 12 O s
388 -3.092515 15 C s 172 2.917095 7 C s
281 -2.816549 11 C px 282 2.800519 11 C py
Vector 437 Occ=0.000000D+00 E= 3.943406D+00
MO Center= -1.3D+00, 2.1D+00, 1.2D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.005943 2 C d -1 188 0.998740 7 C d 1
493 0.798497 19 H pz 161 0.769189 6 C d 1
186 0.603478 7 C d -1 132 -0.558711 5 C d -1
215 -0.485324 8 C d 1 496 -0.482419 19 H pz
80 -0.470228 3 C d 1 183 -0.461062 7 C d 1
Vector 438 Occ=0.000000D+00 E= 3.948592D+00
MO Center= -2.8D-01, -6.2D-01, 9.2D-05, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 7.486584 6 C s 254 7.370698 10 C px
201 -7.253106 8 C py 173 -6.266510 7 C px
174 -5.546388 7 C py 280 -5.348298 11 C s
255 -4.817389 10 C py 257 -4.174323 10 C s
281 4.176018 11 C px 176 4.084275 7 C s
Vector 439 Occ=0.000000D+00 E= 3.983550D+00
MO Center= 6.8D-02, -3.7D-01, 2.6D-04, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 6.124035 16 C s 199 5.850072 8 C s
442 -5.834828 17 C s 280 -5.231840 11 C s
334 4.355488 13 C s 172 -4.203308 7 C s
417 3.534283 16 C py 37 -3.432791 2 C s
443 -3.101880 17 C px 388 -2.936757 15 C s
Vector 440 Occ=0.000000D+00 E= 3.986013D+00
MO Center= -8.6D-01, -2.0D+00, 3.9D-04, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
456 -1.057107 17 C d -1 269 1.037303 10 C d 1
296 0.845637 11 C d 1 553 0.739655 25 H pz
267 -0.641899 10 C d -1 431 -0.608730 16 C d 1
348 0.604463 13 C d -1 451 0.472564 17 C d -1
264 -0.460832 10 C d 1 556 -0.444325 25 H pz
Vector 441 Occ=0.000000D+00 E= 4.005391D+00
MO Center= 3.1D-01, 1.9D+00, -1.3D-05, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 9.431779 2 C s 172 -8.253872 7 C s
64 -8.116707 3 C s 118 -7.699882 5 C s
91 7.175299 4 C s 145 6.921172 6 C s
442 -4.369133 17 C s 66 4.313995 3 C py
119 4.169735 5 C px 38 4.121815 2 C px
Vector 442 Occ=0.000000D+00 E= 4.027540D+00
MO Center= 2.0D-01, -5.5D-01, 9.0D-05, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 8.705009 13 C s 253 8.321565 10 C s
442 -7.944518 17 C s 388 -6.695029 15 C s
280 -6.230175 11 C s 255 -5.877942 10 C py
415 5.510823 16 C s 282 4.770186 11 C py
172 3.968354 7 C s 174 -3.945150 7 C py
Vector 443 Occ=0.000000D+00 E= 4.046104D+00
MO Center= 5.5D-02, 1.5D+00, 7.7D-05, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 5.388137 8 C s 39 -4.366105 2 C py
173 3.619726 7 C px 253 -3.543890 10 C s
146 3.473722 6 C px 255 -2.993652 10 C py
307 -2.947728 12 O s 419 -2.787886 16 C s
280 2.736853 11 C s 95 2.703920 4 C s
Vector 444 Occ=0.000000D+00 E= 4.047619D+00
MO Center= 8.2D-01, 4.2D+00, 6.7D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.833322 21 H pz 503 0.692508 20 H pz
516 -0.675434 21 H pz 506 -0.562918 20 H pz
523 0.382681 22 H pz 260 -0.347457 10 C pz
100 -0.340909 4 C d -1 152 -0.317758 6 C pz
287 0.313859 11 C pz 73 -0.289051 3 C d -1
Vector 445 Occ=0.000000D+00 E= 4.072721D+00
MO Center= -1.2D-02, 6.3D-01, 9.3D-06, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 4.890540 6 C s 37 4.173686 2 C s
174 -3.869377 7 C py 172 -3.730959 7 C s
95 -3.265094 4 C s 255 2.815614 10 C py
442 2.813801 17 C s 199 -2.777454 8 C s
281 2.771136 11 C px 444 2.741666 17 C py
Vector 446 Occ=0.000000D+00 E= 4.087178D+00
MO Center= 5.3D-01, 3.9D+00, 4.7D-05, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
503 0.859025 20 H pz 506 -0.792316 20 H pz
523 -0.591681 22 H pz 526 0.516898 22 H pz
513 -0.442876 21 H pz 78 0.426471 3 C d -1
516 0.404493 21 H pz 67 0.376907 3 C pz
73 -0.366813 3 C d -1 129 -0.330740 5 C d 1
Vector 447 Occ=0.000000D+00 E= 4.094927D+00
MO Center= -7.4D-01, 2.5D+00, -1.2D-05, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 10.169468 7 C s 64 9.325485 3 C s
145 -8.631161 6 C s 91 -8.188359 4 C s
118 6.434907 5 C s 37 -6.299586 2 C s
173 5.063131 7 C px 146 3.970711 6 C px
119 -3.804203 5 C px 38 -3.421434 2 C px
Vector 448 Occ=0.000000D+00 E= 4.096372D+00
MO Center= 7.3D-02, -4.2D+00, 2.1D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
543 0.997272 24 H pz 546 -0.849230 24 H pz
533 0.557728 23 H pz 424 0.437162 16 C d -1
536 -0.430163 23 H pz 429 -0.423874 16 C d -1
179 -0.324029 7 C pz 418 0.310852 16 C pz
449 -0.305693 17 C pz 206 0.276195 8 C pz
Vector 449 Occ=0.000000D+00 E= 4.097427D+00
MO Center= -4.9D-01, -1.2D+00, 3.8D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 5.346241 16 C s 253 4.813528 10 C s
442 -4.499676 17 C s 388 -3.773834 15 C s
443 -3.213168 17 C px 91 3.078318 4 C s
64 -2.810025 3 C s 95 2.709779 4 C s
255 -2.655144 10 C py 254 2.538581 10 C px
Vector 450 Occ=0.000000D+00 E= 4.120349D+00
MO Center= 2.0D+00, 3.2D+00, 1.5D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
523 0.916587 22 H pz 526 -0.850582 22 H pz
513 -0.655703 21 H pz 516 0.651585 21 H pz
152 -0.607659 6 C pz 179 0.602467 7 C pz
121 0.560018 5 C pz 94 -0.495785 4 C pz
134 -0.463927 5 C d 1 44 -0.402178 2 C pz
Vector 451 Occ=0.000000D+00 E= 4.124341D+00
MO Center= 2.2D-01, -2.4D-01, 1.3D-05, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 4.312121 13 C s 118 4.216855 5 C s
173 -3.812461 7 C px 146 -3.728070 6 C px
388 -3.602047 15 C s 172 -3.141953 7 C s
415 2.665049 16 C s 91 -2.576430 4 C s
419 -2.450970 16 C s 338 2.424267 13 C s
Vector 452 Occ=0.000000D+00 E= 4.148054D+00
MO Center= 2.1D-01, -6.3D-01, 5.9D-05, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.235541 11 C px 280 -6.026154 11 C s
254 5.956650 10 C px 145 5.414037 6 C s
253 5.046578 10 C s 151 4.258044 6 C py
201 -4.165482 8 C py 173 -3.858490 7 C px
146 -3.632200 6 C px 95 -3.410139 4 C s
Vector 453 Occ=0.000000D+00 E= 4.154698D+00
MO Center= 1.2D+00, -4.1D+00, 1.3D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 1.013418 23 H pz 536 -0.925375 23 H pz
260 -0.608583 10 C pz 543 -0.578342 24 H pz
391 0.565830 15 C pz 546 0.561918 24 H pz
287 0.555952 11 C pz 341 -0.495704 13 C pz
418 -0.465399 16 C pz 449 0.453003 17 C pz
Vector 454 Occ=0.000000D+00 E= 4.175095D+00
MO Center= 3.3D-03, 2.9D-01, 9.8D-05, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 8.788575 11 C s 172 -6.722697 7 C s
253 -6.125852 10 C s 37 5.329897 2 C s
254 -4.920871 10 C px 281 -4.318410 11 C px
415 -4.210513 16 C s 388 3.635127 15 C s
335 3.246692 13 C px 334 -3.129717 13 C s
Vector 455 Occ=0.000000D+00 E= 4.181114D+00
MO Center= -1.9D-01, 1.7D-02, 6.5D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 -7.415673 11 C s 253 7.310260 10 C s
200 -5.326502 8 C px 254 4.836133 10 C px
199 -4.088934 8 C s 281 3.829521 11 C px
255 3.782270 10 C py 415 3.765636 16 C s
95 -3.464087 4 C s 388 -3.396316 15 C s
Vector 456 Occ=0.000000D+00 E= 4.202850D+00
MO Center= -3.3D-01, -6.3D-01, 1.3D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 -4.873226 17 C s 253 4.567776 10 C s
415 3.486117 16 C s 281 3.081940 11 C px
388 -2.937045 15 C s 280 -2.793412 11 C s
91 2.762122 4 C s 37 2.728585 2 C s
64 -2.655339 3 C s 417 2.666565 16 C py
Vector 457 Occ=0.000000D+00 E= 4.219286D+00
MO Center= 6.7D-02, 4.8D-01, 4.0D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 7.073072 11 C s 253 -5.393939 10 C s
334 -4.872775 13 C s 419 -4.526756 16 C s
254 -3.949723 10 C px 205 3.807517 8 C py
388 3.739172 15 C s 37 3.651453 2 C s
258 -3.493255 10 C px 415 -3.502085 16 C s
Vector 458 Occ=0.000000D+00 E= 4.242323D+00
MO Center= -2.4D-01, 7.1D-01, 1.9D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 12.756510 7 C s 145 -11.213777 6 C s
37 -6.406065 2 C s 118 6.128066 5 C s
91 -5.420110 4 C s 199 -5.060633 8 C s
64 4.718815 3 C s 253 4.669478 10 C s
442 -3.512940 17 C s 173 3.250122 7 C px
Vector 459 Occ=0.000000D+00 E= 4.252498D+00
MO Center= -7.0D-01, -1.2D+00, 4.4D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 4.196532 17 C s 199 -3.624175 8 C s
254 -2.562040 10 C px 255 2.545726 10 C py
253 -2.344288 10 C s 282 -2.292519 11 C py
334 -2.256401 13 C s 388 2.207201 15 C s
145 -2.136812 6 C s 172 2.052032 7 C s
Vector 460 Occ=0.000000D+00 E= 4.300262D+00
MO Center= 5.2D-01, -5.6D-01, 4.3D-05, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 6.161675 5 C s 145 -5.259519 6 C s
334 -4.858027 13 C s 91 -4.786724 4 C s
280 4.338799 11 C s 172 3.940515 7 C s
205 3.493573 8 C py 388 3.467164 15 C s
258 -3.268150 10 C px 95 -2.877912 4 C s
Vector 461 Occ=0.000000D+00 E= 4.327640D+00
MO Center= -1.4D-02, 3.0D-01, 1.0D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 5.104425 10 C s 442 -4.487090 17 C s
199 -4.334919 8 C s 280 -3.821967 11 C s
334 3.772171 13 C s 118 -3.580834 5 C s
205 -3.323435 8 C py 255 -2.987214 10 C py
91 2.717825 4 C s 174 -2.670553 7 C py
Vector 462 Occ=0.000000D+00 E= 4.344597D+00
MO Center= -1.1D+00, 2.2D+00, 1.7D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 6.320001 7 C s 199 -5.256509 8 C s
95 4.712694 4 C s 118 4.486070 5 C s
145 -3.695173 6 C s 69 -3.082880 3 C px
37 -2.664225 2 C s 415 -2.566255 16 C s
489 -2.524847 19 H s 14 2.484787 1 O s
Vector 463 Occ=0.000000D+00 E= 4.351098D+00
MO Center= -6.6D-01, -4.1D-01, 1.7D-04, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 12.044326 10 C s 442 -8.428586 17 C s
280 -7.471156 11 C s 172 -6.253495 7 C s
37 4.063485 2 C s 334 3.689592 13 C s
145 3.586326 6 C s 178 -3.590683 7 C py
415 3.451430 16 C s 68 -3.217558 3 C s
Vector 464 Occ=0.000000D+00 E= 4.365867D+00
MO Center= -2.8D-01, -9.6D-02, 2.1D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.547011 2 C s 307 4.215697 12 O s
281 -4.044638 11 C px 280 -2.803508 11 C s
254 -2.701802 10 C px 334 2.637209 13 C s
286 -2.331261 11 C py 469 -2.162863 18 O s
444 -2.147205 17 C py 64 -2.030266 3 C s
Vector 465 Occ=0.000000D+00 E= 4.389887D+00
MO Center= 2.2D-01, -2.0D-01, 3.2D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.674722 3 C s 415 -4.495811 16 C s
118 4.149726 5 C s 37 -3.453655 2 C s
91 -3.319423 4 C s 95 3.303130 4 C s
145 -2.873432 6 C s 147 -2.884051 6 C py
420 -2.814661 16 C px 120 -2.676446 5 C py
Vector 466 Occ=0.000000D+00 E= 4.400479D+00
MO Center= -3.4D-01, 4.8D-01, 1.8D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -3.693957 3 C s 95 3.624307 4 C s
64 3.445920 3 C s 122 3.031662 5 C s
120 -3.002049 5 C py 199 2.639020 8 C s
258 2.587468 10 C px 146 -2.529526 6 C px
174 2.356676 7 C py 145 -2.288609 6 C s
Vector 467 Occ=0.000000D+00 E= 4.422853D+00
MO Center= -4.6D-02, 1.7D+00, 1.5D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 6.934039 10 C s 118 -6.102298 5 C s
37 5.296401 2 C s 64 -4.866214 3 C s
91 4.842728 4 C s 442 -4.508056 17 C s
145 4.172893 6 C s 39 4.082190 2 C py
120 -3.991281 5 C py 65 3.653126 3 C px
Vector 468 Occ=0.000000D+00 E= 4.442250D+00
MO Center= 1.2D-01, -9.1D-01, 1.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.721331 6 C px 173 3.123721 7 C px
174 -2.678792 7 C py 254 -2.467344 10 C px
37 2.360826 2 C s 39 -2.274741 2 C py
336 -2.153649 13 C py 201 2.142898 8 C py
95 -2.125406 4 C s 199 -2.106154 8 C s
Vector 469 Occ=0.000000D+00 E= 4.463522D+00
MO Center= 3.8D-01, 1.6D+00, 1.5D-05, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 5.811490 5 C s 39 -5.240377 2 C py
145 -5.225448 6 C s 68 4.681507 3 C s
172 -4.470032 7 C s 37 4.299653 2 C s
173 4.133313 7 C px 177 3.819774 7 C px
122 -3.572741 5 C s 253 3.491991 10 C s
Vector 470 Occ=0.000000D+00 E= 4.483811D+00
MO Center= 2.8D-01, -1.6D+00, 1.2D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 -5.381558 16 C px 91 5.340767 4 C s
444 4.622387 17 C py 172 -4.309416 7 C s
336 -4.206353 13 C py 389 -4.104861 15 C px
118 -3.467446 5 C s 254 3.236192 10 C px
281 3.242248 11 C px 95 -3.155505 4 C s
Vector 471 Occ=0.000000D+00 E= 4.493948D+00
MO Center= 1.4D-01, -7.3D-01, 1.9D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 6.428923 16 C s 174 6.160753 7 C py
91 -5.835541 4 C s 444 5.643045 17 C py
39 5.312785 2 C py 95 5.326972 4 C s
37 -5.227670 2 C s 254 5.091221 10 C px
64 4.755017 3 C s 65 3.999883 3 C px
Vector 472 Occ=0.000000D+00 E= 4.505562D+00
MO Center= 3.5D-01, 6.0D-01, 1.6D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 6.610216 7 C px 146 6.054172 6 C px
120 5.406850 5 C py 281 -5.319976 11 C px
254 -5.229110 10 C px 255 -5.219793 10 C py
444 -5.060485 17 C py 39 -4.997051 2 C py
280 4.665609 11 C s 442 -4.591371 17 C s
Vector 473 Occ=0.000000D+00 E= 4.526803D+00
MO Center= 2.1D-02, -1.0D+00, 2.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 4.839850 17 C s 173 4.670032 7 C px
146 4.614214 6 C px 388 4.171283 15 C s
255 4.020500 10 C py 200 -3.981322 8 C px
444 3.916200 17 C py 174 -3.338962 7 C py
120 3.271312 5 C py 415 -3.216067 16 C s
Vector 474 Occ=0.000000D+00 E= 4.616507D+00
MO Center= 5.4D-01, -2.2D-01, 1.4D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 4.897480 15 C s 95 4.451015 4 C s
91 -3.405070 4 C s 185 -3.387465 7 C d -2
416 -2.622335 16 C px 149 -2.413749 6 C s
415 -2.421520 16 C s 54 2.369530 2 C d 2
150 -2.311794 6 C px 158 -2.293132 6 C d -2
Vector 475 Occ=0.000000D+00 E= 4.681998D+00
MO Center= 2.9D-01, 1.6D+00, -2.8D-05, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 4.947363 11 C s 415 -3.555166 16 C s
508 3.367987 21 H s 388 3.335333 15 C s
172 -3.190105 7 C s 37 3.155369 2 C s
145 3.033338 6 C s 253 -2.870397 10 C s
104 -2.769817 4 C d -2 254 -2.497653 10 C px
Vector 476 Occ=0.000000D+00 E= 4.703352D+00
MO Center= 4.1D-01, -1.3D+00, 7.4D-05, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 3.989742 6 C s 173 -3.760573 7 C px
146 -3.710269 6 C px 172 -3.460618 7 C s
280 2.844913 11 C s 415 -2.578518 16 C s
151 2.457051 6 C py 91 2.422044 4 C s
286 2.419035 11 C py 351 2.289299 13 C d 2
Vector 477 Occ=0.000000D+00 E= 4.821505D+00
MO Center= 5.7D-01, 9.3D-01, 4.9D-05, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 3.854642 10 C s 388 -3.819017 15 C s
307 -2.554880 12 O s 91 -2.435288 4 C s
95 2.446362 4 C s 151 -2.294757 6 C py
280 -2.290820 11 C s 172 2.240706 7 C s
281 2.139705 11 C px 97 -2.023686 4 C py
Vector 478 Occ=0.000000D+00 E= 4.859178D+00
MO Center= 1.9D-02, 2.1D+00, -6.0D-06, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.428638 3 C s 118 -3.254474 5 C s
498 -2.803225 20 H s 151 2.667444 6 C py
253 2.581061 10 C s 280 -2.371110 11 C s
286 2.186989 11 C py 257 2.093001 10 C s
178 2.053537 7 C py 176 -1.987498 7 C s
Vector 479 Occ=0.000000D+00 E= 4.895300D+00
MO Center= 1.8D-02, -1.9D+00, 1.7D-04, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 4.216504 16 C s 538 -3.144499 24 H s
307 2.864357 12 O s 432 -2.188559 16 C d 2
176 1.962728 7 C s 428 1.872171 16 C d -2
419 1.837161 16 C s 266 -1.826835 10 C d -2
95 1.804806 4 C s 443 -1.742588 17 C px
Vector 480 Occ=0.000000D+00 E= 4.955495D+00
MO Center= 6.9D-01, 5.9D-01, 6.0D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 5.630735 11 C py 257 4.853812 10 C s
176 -4.814343 7 C s 95 4.319144 4 C s
149 -4.237535 6 C s 151 4.134947 6 C py
41 -3.761627 2 C s 205 2.782457 8 C py
177 2.748503 7 C px 43 -2.707816 2 C py
Vector 481 Occ=0.000000D+00 E= 5.087691D+00
MO Center= 5.7D-01, -1.7D+00, 1.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 2.708875 7 C s 419 2.404685 16 C s
286 -2.387278 11 C py 199 2.209178 8 C s
393 2.018635 15 C px 95 1.997794 4 C s
340 1.978138 13 C py 284 -1.921162 11 C s
338 -1.887063 13 C s 37 -1.857378 2 C s
Vector 482 Occ=0.000000D+00 E= 5.141239D+00
MO Center= -1.7D+00, 2.2D+00, -3.5D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.420925 1 O pz 5 -1.134600 1 O pz
44 -1.123518 2 C pz 13 -1.031946 1 O pz
179 0.784461 7 C pz 306 -0.695590 12 O pz
17 0.612800 1 O pz 310 0.572086 12 O pz
302 0.551793 12 O pz 71 0.507113 3 C pz
Vector 483 Occ=0.000000D+00 E= 5.159949D+00
MO Center= 8.1D-01, 6.3D-01, -2.5D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 1.421685 12 O pz 302 -1.118544 12 O pz
179 1.112038 7 C pz 310 -1.094462 12 O pz
152 -0.895389 6 C pz 44 -0.751549 2 C pz
9 0.717049 1 O pz 314 0.679039 12 O pz
5 -0.568563 1 O pz 287 -0.513629 11 C pz
Vector 484 Occ=0.000000D+00 E= 5.180055D+00
MO Center= 5.1D-01, 3.5D+00, -9.9D-06, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.791902 3 C s 70 1.766120 3 C py
115 1.739242 5 C px 69 -1.669545 3 C px
95 1.565040 4 C s 145 -1.563335 6 C s
123 -1.529127 5 C px 61 1.410057 3 C px
88 1.395390 4 C px 500 -1.381452 20 H s
Vector 485 Occ=0.000000D+00 E= 5.182951D+00
MO Center= -2.2D+00, -2.6D+00, 6.0D-04, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
468 1.559352 18 O pz 449 -1.294389 17 C pz
464 -1.245319 18 O pz 260 1.204239 10 C pz
472 -1.122044 18 O pz 476 0.652155 18 O pz
422 0.572958 16 C pz 287 -0.396306 11 C pz
445 0.390157 17 C pz 256 -0.362003 10 C pz
Vector 486 Occ=0.000000D+00 E= 5.192902D+00
MO Center= 6.1D-01, 3.5D-01, 1.7D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 2.218195 10 C px 91 -1.869488 4 C s
393 1.778702 15 C px 340 1.762529 13 C py
149 -1.719498 6 C s 170 1.616512 7 C py
444 1.615337 17 C py 281 1.601413 11 C px
197 1.577124 8 C py 280 -1.581789 11 C s
Vector 487 Occ=0.000000D+00 E= 5.233810D+00
MO Center= -2.4D+00, 5.3D-02, 1.4D-04, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.601046 9 O pz 221 -1.274852 9 O pz
206 -1.110398 8 C pz 229 -1.108806 9 O pz
233 0.745046 9 O pz 179 0.564950 7 C pz
260 0.442903 10 C pz 202 0.382832 8 C pz
175 -0.270787 7 C pz 256 -0.271303 10 C pz
Vector 488 Occ=0.000000D+00 E= 5.234446D+00
MO Center= 1.3D+00, 1.6D+00, 8.1D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 4.540916 4 C s 118 4.079934 5 C s
91 -3.670672 4 C s 64 2.576656 3 C s
147 -2.004837 6 C py 392 1.817013 15 C s
420 -1.805594 16 C px 393 -1.771931 15 C px
151 -1.692219 6 C py 43 -1.586503 2 C py
Vector 489 Occ=0.000000D+00 E= 5.253001D+00
MO Center= 5.2D-01, -2.4D+00, 1.8D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 2.971727 5 C s 176 2.409943 7 C s
257 -2.267868 10 C s 415 -2.221429 16 C s
91 -1.913039 4 C s 388 1.885736 15 C s
64 1.758622 3 C s 147 -1.718181 6 C py
421 1.634106 16 C py 338 -1.581895 13 C s
Vector 490 Occ=0.000000D+00 E= 5.298117D+00
MO Center= 3.0D+00, -1.9D+00, -3.4D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
341 1.572575 13 C pz 360 -1.561806 14 O pz
287 -1.414692 11 C pz 356 1.244592 14 O pz
364 1.081639 14 O pz 260 0.916488 10 C pz
395 -0.823686 15 C pz 368 -0.760090 14 O pz
449 -0.652107 17 C pz 422 0.557733 16 C pz
Vector 491 Occ=0.000000D+00 E= 5.351701D+00
MO Center= 4.9D-01, -1.2D+00, 7.8D-05, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 2.729766 17 C py 266 -2.050073 10 C d -2
412 -2.049919 16 C px 385 -1.769195 15 C px
251 1.746199 10 C py 332 -1.553995 13 C py
293 -1.513817 11 C d -2 116 1.501117 5 C py
455 1.412547 17 C d -2 282 1.387910 11 C py
Vector 492 Occ=0.000000D+00 E= 5.395257D+00
MO Center= 6.5D-02, 1.6D+00, 1.1D-05, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.834883 2 C py 116 -2.311267 5 C py
185 -2.059908 7 C d -2 61 2.048032 3 C px
201 1.996402 8 C py 88 1.976054 4 C px
170 1.824456 7 C py 440 1.712005 17 C py
158 -1.625295 6 C d -2 50 1.492553 2 C d -2
Vector 493 Occ=0.000000D+00 E= 5.564516D+00
MO Center= 1.1D+00, -1.2D+00, -1.4D-04, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 3.799591 10 C py 145 -3.391480 6 C s
282 -3.322153 11 C py 419 2.983153 16 C s
336 -2.912269 13 C py 118 2.845366 5 C s
280 2.850896 11 C s 338 -2.815373 13 C s
201 2.777946 8 C py 199 -2.664135 8 C s
Vector 494 Occ=0.000000D+00 E= 5.662893D+00
MO Center= -7.9D-01, 1.9D-01, -5.2D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 5.847056 7 C px 201 5.808041 8 C py
254 -5.258912 10 C px 146 4.485261 6 C px
280 4.016155 11 C s 281 -4.006496 11 C px
145 -3.497998 6 C s 336 2.605884 13 C py
189 2.486852 7 C d 2 174 2.332046 7 C py
Vector 495 Occ=0.000000D+00 E= 5.753008D+00
MO Center= -1.4D+00, 2.8D-01, -2.2D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 6.467116 4 C s 281 -3.884987 11 C px
254 -3.860815 10 C px 43 -3.689950 2 C py
444 -3.068793 17 C py 336 2.949236 13 C py
174 2.862833 7 C py 420 -2.843043 16 C px
393 -2.808914 15 C px 37 -2.749442 2 C s
Vector 496 Occ=0.000000D+00 E= 5.794656D+00
MO Center= 8.6D-01, -6.2D-02, -1.4D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.402137 11 C px 254 3.327246 10 C px
307 -3.232749 12 O s 336 -2.857801 13 C py
253 2.160070 10 C s 95 2.102840 4 C s
146 2.089404 6 C px 444 2.047885 17 C py
270 1.680916 10 C d 2 297 -1.671769 11 C d 2
Vector 497 Occ=0.000000D+00 E= 5.813587D+00
MO Center= -2.2D+00, -7.7D-01, 2.3D-04, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
469 2.703637 18 O s 255 -2.342388 10 C py
442 -2.217291 17 C s 10 -1.966135 1 O s
232 -1.721902 9 O py 16 -1.711005 1 O py
475 -1.668980 18 O py 286 -1.616951 11 C py
259 -1.539874 10 C py 37 1.472940 2 C s
Vector 498 Occ=0.000000D+00 E= 6.192538D+00
MO Center= 1.7D+00, -1.4D+00, -1.7D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 3.463017 14 O s 286 -2.424413 11 C py
95 -2.124475 4 C s 331 -1.956595 13 C px
358 -1.662535 14 O px 254 1.617604 10 C px
149 1.563305 6 C s 351 -1.524898 13 C d 2
281 1.515921 11 C px 307 -1.517372 12 O s
Vector 499 Occ=0.000000D+00 E= 6.277211D+00
MO Center= -2.1D+00, 5.1D-01, 5.3D-05, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 2.658241 4 C s 226 -2.606634 9 O s
199 2.452453 8 C s 196 -1.856300 8 C px
43 -1.791804 2 C py 281 -1.467150 11 C px
223 -1.328192 9 O px 253 -1.262983 10 C s
448 1.250975 17 C py 203 -1.227568 8 C s
Vector 500 Occ=0.000000D+00 E= 6.293459D+00
MO Center= -1.1D+00, 4.1D-01, -5.6D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.662500 9 O s 173 -2.308080 7 C px
37 -2.250011 2 C s 54 2.205776 2 C d 2
39 2.004198 2 C py 185 -1.911864 7 C d -2
176 -1.865030 7 C s 361 -1.870243 14 O s
254 1.847978 10 C px 200 1.754815 8 C px
Vector 501 Occ=0.000000D+00 E= 6.312119D+00
MO Center= -1.6D+00, -1.4D+00, 3.1D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 3.987283 9 O s 442 -3.941867 17 C s
255 -3.469941 10 C py 200 3.042204 8 C px
459 2.570339 17 C d 2 444 -2.427502 17 C py
266 2.351583 10 C d -2 196 2.214326 8 C px
254 -2.034216 10 C px 361 2.034306 14 O s
Vector 502 Occ=0.000000D+00 E= 6.374029D+00
MO Center= 9.0D-01, 2.2D-01, -1.8D-04, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 -3.156572 7 C py 37 2.914613 2 C s
118 -2.740609 5 C s 255 -2.551353 10 C py
147 2.294132 6 C py 442 -2.130281 17 C s
39 -2.037171 2 C py 172 -1.987173 7 C s
282 1.975737 11 C py 173 1.886134 7 C px
Vector 503 Occ=0.000000D+00 E= 6.967599D+00
MO Center= -2.4D+00, 7.3D-02, 1.1D-04, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 1.107936 9 O d -1 240 -0.583185 9 O d -1
179 0.429487 7 C pz 260 -0.428668 10 C pz
213 0.307023 8 C d -1 449 0.307739 17 C pz
44 -0.301263 2 C pz 287 0.238673 11 C pz
152 -0.227457 6 C pz 316 -0.152232 12 O d -1
Vector 504 Occ=0.000000D+00 E= 6.993717D+00
MO Center= -2.3D+00, 2.6D+00, -3.6D-04, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.112276 1 O d -1 24 -0.682792 1 O d -1
51 0.300973 2 C d -1 496 0.255823 19 H pz
318 -0.242460 12 O d 1 13 -0.208061 1 O pz
179 -0.190828 7 C pz 323 0.144729 12 O d 1
80 -0.139553 3 C d 1 44 0.122587 2 C pz
Vector 505 Occ=0.000000D+00 E= 7.023191D+00
MO Center= 9.1D-01, -2.2D+00, 3.1D-05, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 0.855203 14 O d -1 478 0.715619 18 O d -1
375 -0.441133 14 O d -1 483 -0.432762 18 O d -1
348 0.220820 13 C d -1 556 -0.168408 25 H pz
456 0.143541 17 C d -1 372 0.129549 14 O d 1
472 0.127783 18 O pz 260 0.125807 10 C pz
Vector 506 Occ=0.000000D+00 E= 7.036072D+00
MO Center= 4.0D-01, -1.7D+00, 7.4D-05, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 0.734157 18 O d -1 370 -0.667373 14 O d -1
318 0.529108 12 O d 1 483 -0.450622 18 O d -1
375 0.350347 14 O d -1 323 -0.334372 12 O d 1
348 -0.209901 13 C d -1 456 0.207242 17 C d -1
310 -0.198807 12 O pz 159 -0.190743 6 C d -1
Vector 507 Occ=0.000000D+00 E= 7.054293D+00
MO Center= -2.4D+00, 2.5D+00, -3.5D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.123651 1 O d 1 26 -0.746884 1 O d 1
53 -0.439426 2 C d 1 13 0.344053 1 O pz
186 -0.162342 7 C d -1 179 0.159934 7 C pz
316 0.151072 12 O d -1 188 0.147248 7 C d 1
78 0.145449 3 C d -1 260 0.139042 10 C pz
Vector 508 Occ=0.000000D+00 E= 7.063021D+00
MO Center= 8.2D-01, -3.8D-01, -1.0D-04, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 0.936636 12 O d 1 323 -0.611138 12 O d 1
478 -0.460221 18 O d -1 310 -0.380468 12 O pz
294 0.299886 11 C d -1 483 0.290812 18 O d -1
159 -0.280774 6 C d -1 370 0.250117 14 O d -1
372 0.236072 14 O d 1 267 -0.221838 10 C d -1
Vector 509 Occ=0.000000D+00 E= 7.078542D+00
MO Center= -2.4D+00, 8.4D-02, 1.1D-04, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 2.855584 4 C s 199 -2.769242 8 C s
200 -2.392089 8 C px 37 2.335469 2 C s
253 2.318399 10 C s 442 1.922368 17 C s
174 -1.895143 7 C py 255 1.751403 10 C py
172 1.718995 7 C s 226 -1.448888 9 O s
Vector 510 Occ=0.000000D+00 E= 7.088968D+00
MO Center= -2.2D+00, -2.5D+00, 6.0D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
480 1.122594 18 O d 1 485 -0.734641 18 O d 1
458 -0.427116 17 C d 1 472 0.332042 18 O pz
316 -0.183471 12 O d -1 260 0.157527 10 C pz
478 -0.156538 18 O d -1 269 0.150788 10 C d 1
429 -0.147822 16 C d -1 267 0.134888 10 C d -1
Vector 511 Occ=0.000000D+00 E= 7.130590D+00
MO Center= 3.1D+00, -1.9D+00, -3.6D-04, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 5.514504 11 C s 253 -4.016973 10 C s
388 3.795105 15 C s 254 -3.391337 10 C px
415 -3.168785 16 C s 281 -2.802576 11 C px
335 2.457787 13 C px 361 -1.937279 14 O s
443 1.749247 17 C px 334 -1.615857 13 C s
Vector 512 Occ=0.000000D+00 E= 7.177473D+00
MO Center= 1.6D+00, -1.2D-01, -2.2D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 1.040992 12 O d -1 321 -0.779853 12 O d -1
372 -0.376712 14 O d 1 161 -0.363344 6 C d 1
296 0.323093 11 C d 1 269 0.248322 10 C d 1
188 -0.246892 7 C d 1 377 0.238001 14 O d 1
159 -0.232885 6 C d -1 213 0.216400 8 C d -1
Vector 513 Occ=0.000000D+00 E= 7.218022D+00
MO Center= -2.3D+00, 3.9D-02, 1.0D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 1.133735 9 O d 1 242 -0.841881 9 O d 1
215 -0.616378 8 C d 1 229 0.532281 9 O pz
186 0.296128 7 C d -1 267 -0.297025 10 C d -1
318 0.196331 12 O d 1 198 -0.183492 8 C pz
269 0.173015 10 C d 1 456 -0.168818 17 C d -1
Vector 514 Occ=0.000000D+00 E= 7.252132D+00
MO Center= 1.6D+00, 1.3D-01, -2.3D-04, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 6.536198 6 C s 280 5.458122 11 C s
172 -4.675388 7 C s 253 -3.919107 10 C s
173 -2.561242 7 C px 146 -2.342914 6 C px
118 -2.101970 5 C s 91 1.970311 4 C s
254 -1.864971 10 C px 307 -1.694459 12 O s
Vector 515 Occ=0.000000D+00 E= 7.280250D+00
MO Center= -2.4D+00, 2.6D+00, -3.5D-04, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.845370 2 C s 172 -4.017145 7 C s
64 -3.768964 3 C s 10 -3.673039 1 O s
118 -2.418707 5 C s 145 2.142111 6 C s
91 2.104416 4 C s 95 2.113464 4 C s
205 1.807428 8 C py 488 1.625531 19 H s
Vector 516 Occ=0.000000D+00 E= 7.282782D+00
MO Center= 2.9D+00, -1.7D+00, -3.3D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 1.064943 14 O d 1 377 -0.780206 14 O d 1
350 -0.568127 13 C d 1 364 -0.469771 14 O pz
316 0.415141 12 O d -1 321 -0.349926 12 O d -1
294 -0.305933 11 C d -1 296 0.229933 11 C d 1
267 0.191780 10 C d -1 333 0.182838 13 C pz
Vector 517 Occ=0.000000D+00 E= 7.322069D+00
MO Center= -2.2D+00, -2.5D+00, 5.9D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 6.458469 17 C s 469 -3.547241 18 O s
253 -3.427737 10 C s 415 -3.298306 16 C s
205 -1.835090 8 C py 548 1.625681 25 H s
470 -1.616747 18 O px 37 -1.561923 2 C s
419 1.528278 16 C s 473 -1.449775 18 O s
Vector 518 Occ=0.000000D+00 E= 7.415714D+00
MO Center= -2.4D+00, 4.3D-01, 4.2D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 5.374781 8 C s 226 -3.027399 9 O s
227 -1.981101 9 O px 230 -1.936338 9 O s
253 -1.578740 10 C s 172 -1.509625 7 C s
442 -1.278845 17 C s 37 -1.121744 2 C s
216 1.057114 8 C d 2 255 -1.033909 10 C py
Vector 519 Occ=0.000000D+00 E= 7.437763D+00
MO Center= -2.2D+00, 1.1D+00, -1.1D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.169973 8 C s 174 1.374475 7 C py
95 -1.328104 4 C s 50 1.280673 2 C d -2
173 1.223750 7 C px 12 1.072576 1 O py
14 -1.013528 1 O s 226 -0.942029 9 O s
18 -0.929144 1 O d -2 38 -0.907249 2 C px
Vector 520 Occ=0.000000D+00 E= 7.456727D+00
MO Center= -1.0D+00, -1.2D+00, 1.6D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 3.613334 8 C s 255 -1.612216 10 C py
172 -1.595151 7 C s 95 -1.409649 4 C s
254 1.256884 10 C px 334 1.238395 13 C s
253 -1.178924 10 C s 145 1.130522 6 C s
392 -1.046967 15 C s 455 -0.969792 17 C d -2
Vector 521 Occ=0.000000D+00 E= 7.495520D+00
MO Center= 1.7D+00, -1.5D+00, -2.3D-04, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 6.226848 13 C s 442 -3.181741 17 C s
361 -3.097494 14 O s 388 -2.132694 15 C s
255 -1.961293 10 C py 415 1.961691 16 C s
362 1.943664 14 O px 365 -1.570233 14 O s
281 -1.299714 11 C px 280 -1.260282 11 C s
Vector 522 Occ=0.000000D+00 E= 7.500565D+00
MO Center= -9.9D-01, -6.8D-01, 4.3D-05, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 2.974519 13 C s 173 -1.992784 7 C px
95 1.502529 4 C s 212 1.504245 8 C d -2
361 -1.467717 14 O s 145 1.270594 6 C s
254 1.216002 10 C px 286 1.195168 11 C py
41 -1.165041 2 C s 201 -1.145559 8 C py
Vector 523 Occ=0.000000D+00 E= 7.520267D+00
MO Center= 1.5D+00, -1.8D+00, -1.3D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 1.929139 6 C s 151 -1.688050 6 C py
340 -1.532443 13 C py 420 -1.527246 16 C px
347 1.428611 13 C d -2 419 -1.339101 16 C s
446 -1.344451 17 C s 393 -1.247145 15 C px
338 1.171474 13 C s 334 -1.090027 13 C s
Vector 524 Occ=0.000000D+00 E= 7.616350D+00
MO Center= -2.4D+00, 2.6D+00, -3.5D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
488 -2.350184 19 H s 64 2.315536 3 C s
39 -2.073597 2 C py 145 -1.943447 6 C s
12 1.890481 1 O py 38 -1.767902 2 C px
419 1.771232 16 C s 14 -1.708656 1 O s
338 -1.677765 13 C s 11 -1.654283 1 O px
Vector 525 Occ=0.000000D+00 E= 7.660059D+00
MO Center= -2.2D+00, -2.5D+00, 6.0D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.077206 4 C s 280 2.531898 11 C s
254 -2.298332 10 C px 548 2.264795 25 H s
415 -2.239844 16 C s 444 -2.026005 17 C py
443 1.994559 17 C px 471 1.972099 18 O py
420 -1.853055 16 C px 473 1.816419 18 O s
Vector 526 Occ=0.000000D+00 E= 7.731981D+00
MO Center= 1.5D+00, 1.1D-01, -2.1D-04, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 4.215086 11 C s 253 -3.478379 10 C s
254 -3.366662 10 C px 281 -3.289311 11 C px
145 3.164048 6 C s 307 -2.535578 12 O s
309 -1.670302 12 O py 158 -1.543207 6 C d -2
297 1.506801 11 C d 2 185 -1.399986 7 C d -2
Vector 527 Occ=0.000000D+00 E= 7.784003D+00
MO Center= 1.6D+00, 8.4D-02, -2.3D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 4.272610 6 C px 281 -4.159423 11 C px
173 3.964398 7 C px 309 -3.714294 12 O py
254 -3.586935 10 C px 201 2.873502 8 C py
172 2.766575 7 C s 145 -2.185526 6 C s
282 -2.120169 11 C py 253 -1.929246 10 C s
Vector 528 Occ=0.000000D+00 E= 2.377163D+01
MO Center= 4.4D-01, 1.3D+00, 1.4D-05, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.062593 8 C s 253 -1.546508 10 C s
172 -1.522148 7 C s 340 1.020930 13 C py
338 -0.989064 13 C s 419 0.931245 16 C s
83 -0.904915 4 C s 122 -0.878939 5 C s
393 0.846628 15 C px 82 0.831695 4 C s
Vector 529 Occ=0.000000D+00 E= 2.393797D+01
MO Center= 3.0D-01, -1.0D+00, 1.3D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -1.943719 11 C py 176 1.923443 7 C s
257 -1.727619 10 C s 151 -1.617003 6 C py
41 1.485435 2 C s 338 -1.101909 13 C s
380 -1.015359 15 C s 254 0.994678 10 C px
149 0.987719 6 C s 446 -0.961205 17 C s
Vector 530 Occ=0.000000D+00 E= 2.410021D+01
MO Center= -3.7D-01, 8.3D-01, -8.4D-06, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 1.331299 8 C px 164 -1.138661 7 C s
255 -1.096170 10 C py 191 1.050978 8 C s
163 1.034546 7 C s 226 0.999418 9 O s
442 -1.000241 17 C s 190 -0.951847 8 C s
29 0.817608 2 C s 174 0.815359 7 C py
Vector 531 Occ=0.000000D+00 E= 2.414062D+01
MO Center= 4.2D-01, 2.8D+00, -1.1D-05, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.469867 3 C s 55 -1.332887 3 C s
145 1.165311 6 C s 110 -1.112117 5 C s
109 1.008454 5 C s 137 0.980511 6 C s
136 -0.886844 6 C s 254 0.855457 10 C px
173 -0.798952 7 C px 281 0.753550 11 C px
Vector 532 Occ=0.000000D+00 E= 2.416942D+01
MO Center= 1.2D-01, -2.3D-01, 9.4D-05, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.107825 2 C s 176 1.053061 7 C s
257 -1.009009 10 C s 434 -0.989119 17 C s
83 -0.950071 4 C s 245 0.940430 10 C s
380 0.899911 15 C s 433 0.895141 17 C s
29 0.864222 2 C s 82 0.860025 4 C s
Vector 533 Occ=0.000000D+00 E= 2.419066D+01
MO Center= 9.4D-01, -1.6D+00, -6.7D-07, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 1.582604 11 C s 326 -1.435936 13 C s
325 1.299119 13 C s 272 1.142644 11 C s
271 -1.033235 11 C s 254 -0.938982 10 C px
335 0.844895 13 C px 253 -0.780118 10 C s
407 0.770203 16 C s 434 -0.747307 17 C s
Vector 534 Occ=0.000000D+00 E= 2.421539D+01
MO Center= 6.5D-01, 1.4D+00, 4.7D-05, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.173103 4 C s 83 1.052436 4 C s
110 -1.029840 5 C s 82 -0.951620 4 C s
109 0.931967 5 C s 56 -0.754422 3 C s
173 -0.748908 7 C px 137 0.738343 6 C s
253 0.730033 10 C s 119 0.714116 5 C px
Vector 535 Occ=0.000000D+00 E= 2.425410D+01
MO Center= 4.1D-01, -1.7D+00, 1.1D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
380 1.208187 15 C s 407 -1.153198 16 C s
379 -1.093360 15 C s 406 1.042993 16 C s
335 0.932164 13 C px 282 -0.887626 11 C py
255 0.805651 10 C py 443 0.793525 17 C px
174 0.783450 7 C py 245 -0.772740 10 C s
Vector 536 Occ=0.000000D+00 E= 2.427858D+01
MO Center= 1.2D-01, 1.7D-01, 5.8D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 1.784024 8 C s 164 -1.080119 7 C s
407 1.008235 16 C s 163 0.972500 7 C s
172 -0.960805 7 C s 255 -0.916642 10 C py
406 -0.909971 16 C s 83 0.815276 4 C s
82 -0.733673 4 C s 56 0.727618 3 C s
Vector 537 Occ=0.000000D+00 E= 2.435168D+01
MO Center= 1.3D-01, 1.7D+00, -3.5D-05, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.360199 2 C s 28 -1.217551 2 C s
110 -1.168233 5 C s 109 1.049249 5 C s
33 -0.909002 2 C s 281 -0.881149 11 C px
137 -0.872603 6 C s 136 0.781388 6 C s
114 0.749077 5 C s 95 -0.719604 4 C s
Vector 538 Occ=0.000000D+00 E= 2.440149D+01
MO Center= 2.3D-01, -1.2D+00, 8.2D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 1.164074 17 C s 176 1.097509 7 C s
245 1.098715 10 C s 326 -1.078449 13 C s
257 -1.044776 10 C s 433 -1.042312 17 C s
244 -0.985266 10 C s 325 0.966600 13 C s
205 -0.924239 8 C py 438 -0.777914 17 C s
Vector 539 Occ=0.000000D+00 E= 2.443635D+01
MO Center= 2.6D-01, -2.7D-01, -3.0D-05, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.487042 4 C s 272 1.323713 11 C s
280 1.240512 11 C s 271 -1.183685 11 C s
174 -1.054307 7 C py 146 1.021123 6 C px
191 -0.999910 8 C s 205 -1.002861 8 C py
254 -0.986785 10 C px 164 -0.939677 7 C s
Vector 540 Occ=0.000000D+00 E= 2.448000D+01
MO Center= -3.6D-01, -4.4D-01, 3.8D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 1.558149 8 C s 190 -1.388399 8 C s
255 -1.281637 10 C py 145 -1.145495 6 C s
281 -1.085346 11 C px 195 -1.056938 8 C s
266 -0.956687 10 C d -2 442 -0.958044 17 C s
307 0.821782 12 O s 326 0.808718 13 C s
Vector 541 Occ=0.000000D+00 E= 5.014943D+01
MO Center= -2.4D+00, 2.7D+00, -3.7D-04, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -2.340960 1 O s 1 2.236295 1 O s
38 -1.456318 2 C px 145 -1.247043 6 C s
10 -1.179739 1 O s 173 1.077319 7 C px
64 1.015138 3 C s 91 -0.990694 4 C s
174 0.932596 7 C py 199 0.740342 8 C s
Vector 542 Occ=0.000000D+00 E= 5.018643D+01
MO Center= -2.2D+00, -2.5D+00, 5.8D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
461 -2.271949 18 O s 460 2.170687 18 O s
443 -1.396099 17 C px 469 -1.140985 18 O s
280 -1.080293 11 C s 255 -0.954679 10 C py
415 0.928672 16 C s 254 0.915132 10 C px
388 -0.875481 15 C s 199 0.752244 8 C s
Vector 543 Occ=0.000000D+00 E= 5.021785D+01
MO Center= 4.8D-01, -1.5D-02, -1.2D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 -1.938197 12 O s 298 1.848493 12 O s
199 1.550323 8 C s 307 -1.323123 12 O s
218 -1.167933 9 O s 217 1.116468 9 O s
311 -1.056738 12 O s 254 0.872437 10 C px
147 -0.853146 6 C py 281 0.698151 11 C px
Vector 544 Occ=0.000000D+00 E= 5.030004D+01
MO Center= 9.2D-01, -1.1D+00, -1.6D-04, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 1.822025 11 C s 353 -1.757168 14 O s
352 1.679220 14 O s 253 -1.600227 10 C s
200 1.426782 8 C px 218 1.414521 9 O s
217 -1.349563 9 O s 335 1.162596 13 C px
174 1.098323 7 C py 388 1.028057 15 C s
Vector 545 Occ=0.000000D+00 E= 5.031683D+01
MO Center= 7.9D-01, -7.2D-01, -1.6D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 1.486815 14 O s 352 -1.420317 14 O s
218 1.398127 9 O s 217 -1.333424 9 O s
200 1.316824 8 C px 255 -1.296449 10 C py
145 1.189062 6 C s 299 -1.172701 12 O s
298 1.115861 12 O s 282 1.062249 11 C py
center of mass
--------------
x = 0.00015049 y = -0.02389389 z = 0.00003633
moments of inertia (a.u.)
------------------
4982.830086945381 442.193960404843 0.162844578946
442.193960404843 2498.371488536704 0.221381472893
0.162844578946 0.221381472893 7481.201446187481
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -1.611518 -0.718533 -0.718533 -0.174451
1 0 1 0 2.541572 1.300294 1.300294 -0.059016
1 0 0 1 0.000903 -0.002861 -0.002861 0.006626
2 2 0 0 -109.910429 -704.852111 -704.852111 1299.793794
2 1 1 0 11.119805 112.776475 112.776475 -214.433144
2 1 0 1 -0.000405 0.043376 0.043376 -0.087158
2 0 2 0 -79.301202 -1387.415180 -1387.415180 2695.529159
2 0 1 1 -0.002379 0.059037 0.059037 -0.120452
2 0 0 2 -80.719042 -40.359539 -40.359539 0.000037
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 25
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
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: 556
number of shells: 240
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 21.0 434
C 0.70 49 21.0 434
H 0.35 45 22.0 434
Grid pruning is: on
Number of quadrature shells: 1197
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636858 5.158469 -0.000707 0.000030 -0.000019 -0.000009
2 C -2.063475 4.978924 -0.000279 -0.000013 -0.000047 0.000002
3 C -0.613732 7.170913 -0.000009 0.000009 -0.000005 -0.000001
4 C 2.021779 7.027470 0.000244 -0.000038 -0.000002 -0.000001
5 C 3.218446 4.718039 0.000111 -0.000018 -0.000043 0.000002
6 C 1.748555 2.510311 -0.000181 0.000008 -0.000087 0.000003
7 C -0.910043 2.563816 -0.000237 0.000029 0.000106 -0.000004
8 C -2.343293 0.139666 0.000070 0.000115 -0.000013 0.000003
9 O -4.657139 0.109876 0.000212 -0.000055 -0.000157 0.000001
10 C -0.773370 -2.167690 0.000230 -0.000113 0.000200 -0.000001
11 C 1.881877 -1.966916 -0.000161 -0.000064 0.000105 0.000003
12 O 3.056020 0.352261 -0.000432 0.000010 -0.000126 -0.000005
13 C 3.657204 -4.050981 -0.000279 -0.000111 0.000046 -0.000000
14 O 6.028083 -3.743369 -0.000687 0.000193 0.000013 -0.000000
15 C 2.411741 -6.439826 0.000137 -0.000173 -0.000080 0.000000
16 C -0.206389 -6.691302 0.000587 0.000147 -0.000135 -0.000001
17 C -1.819384 -4.628919 0.000702 0.000187 0.000048 0.000002
18 O -4.423757 -4.975950 0.001184 -0.000147 -0.000011 -0.000003
19 H -5.062292 6.926600 0.000231 -0.000009 0.000100 0.000005
20 H -1.552450 8.991763 -0.000066 -0.000033 -0.000010 -0.000000
21 H 3.124699 8.749717 0.000510 -0.000010 -0.000019 0.000001
22 H 5.250172 4.531579 0.000207 0.000011 0.000030 -0.000000
23 H 3.602170 -8.103929 0.000070 0.000056 0.000046 -0.000000
24 H -1.030761 -8.574377 0.000842 -0.000025 0.000009 -0.000000
25 H -4.696283 -6.771703 0.002665 0.000014 0.000052 0.000003
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 58.01 |
----------------------------------------
| WALL | 0.03 | 64.55 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -876.02832551 -3.4D-06 0.00019 0.00004 0.00143 0.00558 2264.5
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.36509 -0.00002
2 Stretch 1 19 0.96236 0.00010
3 Stretch 2 3 1.39070 -0.00005
4 Stretch 2 7 1.41629 0.00002
5 Stretch 3 4 1.39672 -0.00002
6 Stretch 3 20 1.08406 0.00001
7 Stretch 4 5 1.37642 0.00000
8 Stretch 4 21 1.08224 -0.00002
9 Stretch 5 6 1.40353 -0.00003
10 Stretch 5 22 1.07966 0.00001
11 Stretch 6 7 1.40715 0.00000
12 Stretch 6 12 1.33523 -0.00002
13 Stretch 7 8 1.49024 0.00003
14 Stretch 8 9 1.22454 0.00006
15 Stretch 8 10 1.47683 -0.00015
16 Stretch 10 11 1.40911 -0.00003
17 Stretch 10 17 1.41517 -0.00001
18 Stretch 11 12 1.37558 -0.00014
19 Stretch 11 13 1.44874 0.00003
20 Stretch 13 14 1.26513 0.00019
21 Stretch 13 15 1.42562 0.00006
22 Stretch 15 16 1.39183 -0.00009
23 Stretch 15 23 1.08273 -0.00001
24 Stretch 16 17 1.38551 0.00010
25 Stretch 16 24 1.08779 0.00000
26 Stretch 17 18 1.39036 0.00013
27 Stretch 18 25 0.96115 -0.00006
28 Bend 1 2 3 119.48889 -0.00006
29 Bend 1 2 7 119.51975 0.00007
30 Bend 2 1 19 107.51995 -0.00002
31 Bend 2 3 4 120.36457 0.00001
32 Bend 2 3 20 119.24721 -0.00002
33 Bend 2 7 6 116.68163 0.00001
34 Bend 2 7 8 123.87812 0.00006
35 Bend 3 2 7 120.99136 -0.00001
36 Bend 3 4 5 120.50701 0.00002
37 Bend 3 4 21 119.51993 -0.00001
38 Bend 4 3 20 120.38822 0.00001
39 Bend 4 5 6 118.95295 -0.00000
40 Bend 4 5 22 122.63521 -0.00001
41 Bend 5 4 21 119.97306 -0.00001
42 Bend 5 6 7 122.50249 -0.00002
43 Bend 5 6 12 115.13479 0.00000
44 Bend 6 5 22 118.41184 0.00002
45 Bend 6 7 8 119.44025 -0.00007
46 Bend 6 12 11 121.93821 -0.00002
47 Bend 7 6 12 122.36272 0.00002
48 Bend 7 8 9 121.33080 0.00010
49 Bend 7 8 10 115.17547 -0.00002
50 Bend 8 10 11 119.90719 0.00006
51 Bend 8 10 17 122.74334 -0.00004
52 Bend 9 8 10 123.49372 -0.00009
53 Bend 10 11 12 121.17615 0.00003
54 Bend 10 11 13 126.10214 0.00001
55 Bend 10 17 16 118.94563 0.00005
56 Bend 10 17 18 120.61524 -0.00007
57 Bend 11 10 17 117.34947 -0.00003
58 Bend 11 13 14 123.03368 0.00000
59 Bend 11 13 15 112.03771 0.00001
60 Bend 12 11 13 112.72171 -0.00004
61 Bend 13 15 16 123.02255 -0.00000
62 Bend 13 15 23 116.88568 -0.00004
63 Bend 14 13 15 124.92861 -0.00001
64 Bend 15 16 17 122.54250 -0.00004
65 Bend 15 16 24 119.12939 0.00004
66 Bend 16 15 23 120.09177 0.00004
67 Bend 16 17 18 120.43912 0.00002
68 Bend 17 16 24 118.32811 0.00000
69 Bend 17 18 25 106.21935 -0.00000
70 Torsion 1 2 3 4 -179.99532 0.00000
71 Torsion 1 2 3 20 0.00253 0.00000
72 Torsion 1 2 7 6 179.99048 -0.00000
73 Torsion 1 2 7 8 -0.01740 -0.00000
74 Torsion 2 3 4 5 0.00308 0.00000
75 Torsion 2 3 4 21 -179.99816 0.00000
76 Torsion 2 7 6 5 0.00705 0.00000
77 Torsion 2 7 6 12 -179.99209 0.00000
78 Torsion 2 7 8 9 0.00284 -0.00000
79 Torsion 2 7 8 10 -179.99618 -0.00000
80 Torsion 3 2 1 19 -0.03265 -0.00000
81 Torsion 3 2 7 6 -0.00645 -0.00000
82 Torsion 3 2 7 8 179.98567 -0.00000
83 Torsion 3 4 5 6 -0.00256 -0.00000
84 Torsion 3 4 5 22 179.99696 -0.00000
85 Torsion 4 3 2 7 0.00162 0.00000
86 Torsion 4 5 6 7 -0.00267 -0.00000
87 Torsion 4 5 6 12 179.99652 -0.00000
88 Torsion 5 4 3 20 -179.99474 0.00000
89 Torsion 5 6 7 8 -179.98544 0.00000
90 Torsion 5 6 12 11 179.98513 -0.00000
91 Torsion 6 5 4 21 179.99868 -0.00000
92 Torsion 6 7 8 9 179.99475 -0.00000
93 Torsion 6 7 8 10 -0.00427 -0.00000
94 Torsion 6 12 11 10 0.00424 0.00000
95 Torsion 6 12 11 13 -179.99471 0.00000
96 Torsion 7 2 1 19 179.97037 -0.00000
97 Torsion 7 2 3 20 179.99946 0.00000
98 Torsion 7 6 5 22 179.99779 -0.00000
99 Torsion 7 6 12 11 -0.01567 -0.00000
100 Torsion 7 8 10 11 -0.00620 -0.00000
101 Torsion 7 8 10 17 179.99546 -0.00000
102 Torsion 8 7 6 12 0.01542 0.00000
103 Torsion 8 10 11 12 0.00672 0.00000
104 Torsion 8 10 11 13 -179.99448 0.00000
105 Torsion 8 10 17 16 179.99414 -0.00000
106 Torsion 8 10 17 18 -0.00363 -0.00000
107 Torsion 9 8 10 11 179.99480 0.00000
108 Torsion 9 8 10 17 -0.00353 -0.00000
109 Torsion 10 11 13 14 179.99855 -0.00000
110 Torsion 10 11 13 15 -0.00193 -0.00000
111 Torsion 10 17 16 15 0.00294 0.00000
112 Torsion 10 17 16 24 -179.99651 0.00000
113 Torsion 10 17 18 25 -179.95993 0.00000
114 Torsion 11 10 17 16 -0.00423 -0.00000
115 Torsion 11 10 17 18 179.99800 -0.00000
116 Torsion 11 13 15 16 0.00032 -0.00000
117 Torsion 11 13 15 23 179.99964 -0.00000
118 Torsion 12 6 5 22 -0.00302 -0.00000
119 Torsion 12 11 10 17 -179.99486 0.00000
120 Torsion 12 11 13 14 -0.00256 -0.00000
121 Torsion 12 11 13 15 179.99697 -0.00000
122 Torsion 13 11 10 17 0.00395 0.00000
123 Torsion 13 15 16 17 -0.00093 0.00000
124 Torsion 13 15 16 24 179.99852 0.00000
125 Torsion 14 13 15 16 179.99983 -0.00000
126 Torsion 14 13 15 23 -0.00085 -0.00000
127 Torsion 15 16 17 18 -179.99928 0.00000
128 Torsion 16 17 18 25 0.04233 0.00000
129 Torsion 17 16 15 23 179.99977 0.00000
130 Torsion 18 17 16 24 0.00126 0.00000
131 Torsion 20 3 4 21 0.00402 0.00000
132 Torsion 21 4 5 22 -0.00180 -0.00000
133 Torsion 23 15 16 24 -0.00078 0.00000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 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
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 25
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
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: 556
number of shells: 240
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 21.0 434
C 0.70 49 21.0 434
H 0.35 45 22.0 434
Grid pruning is: on
Number of quadrature shells: 1197
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 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89223E-08
Largest S eigenvalue : 9.05175E-06
!! The overlap matrix has 11 vectors deemed linearly dependent with
eigenvalues:
5.89D-08 1.97D-07 2.67D-07 3.17D-07 1.14D-06 1.18D-06 2.41D-06 3.17D-06
3.72D-06 4.31D-06 9.05D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Time after variat. SCF: 2266.9
Time prior to 1st pass: 2267.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.08 62080388
Stack Space remaining (MW): 62.26 62255468
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -876.0283254948 -2.13D+03 1.28D-05 4.65D-06 2286.6
d= 0,ls=0.0,diis 2 -876.0283259877 -4.93D-07 1.98D-06 3.26D-07 2306.1
Total DFT energy = -876.028325987719
One electron energy = -3701.484342217804
Coulomb energy = 1688.739410145087
Exchange-Corr. energy = -116.556742053353
Nuclear repulsion energy = 1253.273348138351
Numeric. integr. density = 125.999981517695
Total iterative time = 39.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.906103D+01
MO Center= -2.5D+00, 2.7D+00, -3.3D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551326 1 O s 2 0.469583 1 O s
38 -0.026066 2 C px
Vector 2 Occ=2.000000D+00 E=-1.906083D+01
MO Center= 1.6D+00, 1.9D-01, -2.2D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.551331 12 O s 299 0.469479 12 O s
307 -0.029980 12 O s 199 0.025799 8 C s
Vector 3 Occ=2.000000D+00 E=-1.901783D+01
MO Center= -2.3D+00, -2.6D+00, 6.0D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
460 0.551334 18 O s 461 0.469586 18 O s
443 -0.026650 17 C px
Vector 4 Occ=2.000000D+00 E=-1.896220D+01
MO Center= -2.5D+00, 5.9D-02, 1.1D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.551307 9 O s 218 0.469576 9 O s
200 -0.034456 8 C px
Vector 5 Occ=2.000000D+00 E=-1.889296D+01
MO Center= 3.2D+00, -2.0D+00, -3.4D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 0.551333 14 O s 353 0.469608 14 O s
335 0.027053 13 C px
Vector 6 Occ=2.000000D+00 E=-1.014818D+01
MO Center= -1.1D+00, 2.6D+00, -1.3D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.563032 2 C s 29 0.462939 2 C s
Vector 7 Occ=2.000000D+00 E=-1.013935D+01
MO Center= 9.3D-01, 1.3D+00, -9.3D-05, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.563003 6 C s 137 0.462876 6 C s
145 -0.028637 6 C s 141 0.025406 6 C s
Vector 8 Occ=2.000000D+00 E=-1.013111D+01
MO Center= -1.2D+00, 7.4D-02, 4.2D-05, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.563086 8 C s 191 0.462745 8 C s
195 0.026271 8 C s
Vector 9 Occ=2.000000D+00 E=-1.009415D+01
MO Center= 1.0D+00, -1.0D+00, -7.5D-05, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.562986 11 C s 272 0.462912 11 C s
280 -0.033331 11 C s 276 0.025173 11 C s
Vector 10 Occ=2.000000D+00 E=-1.008940D+01
MO Center= -9.6D-01, -2.4D+00, 3.6D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
433 0.563008 17 C s 434 0.462903 17 C s
438 0.025122 17 C s
Vector 11 Occ=2.000000D+00 E=-1.008797D+01
MO Center= 1.1D+00, 3.7D+00, 1.1D-04, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.562670 4 C s 83 0.462921 4 C s
Vector 12 Occ=2.000000D+00 E=-1.007552D+01
MO Center= -3.2D-01, 3.8D+00, -6.3D-06, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.562325 3 C s 56 0.462580 3 C s
176 -0.029003 7 C s 257 0.026824 10 C s
Vector 13 Occ=2.000000D+00 E=-1.007532D+01
MO Center= -4.8D-01, 1.4D+00, -1.1D-04, r^2= 3.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.562495 7 C s 164 0.462570 7 C s
95 0.035391 4 C s 172 -0.033023 7 C s
168 0.026690 7 C s
Vector 14 Occ=2.000000D+00 E=-1.006839D+01
MO Center= 1.7D+00, 2.5D+00, 4.1D-05, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.562782 5 C s 110 0.462936 5 C s
Vector 15 Occ=2.000000D+00 E=-1.006662D+01
MO Center= 1.9D+00, -2.1D+00, -1.3D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.563023 13 C s 326 0.462893 13 C s
286 -0.027918 11 C py
Vector 16 Occ=2.000000D+00 E=-1.005148D+01
MO Center= -4.1D-01, -1.1D+00, 1.2D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.562901 10 C s 245 0.462882 10 C s
253 -0.026912 10 C s 249 0.026488 10 C s
Vector 17 Occ=2.000000D+00 E=-1.003681D+01
MO Center= -1.1D-01, -3.5D+00, 3.1D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.562792 16 C s 407 0.462973 16 C s
176 0.028432 7 C s 257 -0.027314 10 C s
Vector 18 Occ=2.000000D+00 E=-1.001938D+01
MO Center= 1.3D+00, -3.4D+00, 8.3D-05, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
379 0.562792 15 C s 380 0.463041 15 C s
Vector 19 Occ=2.000000D+00 E=-9.862632D-01
MO Center= 1.4D+00, 2.5D-01, -1.7D-04, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 0.489549 12 O s 307 0.451932 12 O s
141 0.176165 6 C s 299 -0.172635 12 O s
276 0.137674 11 C s 298 -0.108002 12 O s
174 -0.106537 7 C py 311 0.100920 12 O s
147 0.096915 6 C py 255 0.093949 10 C py
Vector 20 Occ=2.000000D+00 E=-9.735738D-01
MO Center= -2.2D+00, 2.8D+00, -2.2D-04, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.502976 1 O s 10 0.419890 1 O s
2 -0.175528 1 O s 33 0.175776 2 C s
38 0.125600 2 C px 145 0.113452 6 C s
1 -0.109776 1 O s 173 -0.103113 7 C px
487 0.089917 19 H s 172 -0.074749 7 C s
Vector 21 Occ=2.000000D+00 E=-9.241129D-01
MO Center= -2.1D+00, -2.6D+00, 6.5D-04, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
465 0.496605 18 O s 469 0.418653 18 O s
461 -0.173410 18 O s 438 0.162876 17 C s
443 0.132445 17 C px 280 0.124277 11 C s
254 -0.118951 10 C px 460 -0.108468 18 O s
547 0.091114 25 H s 222 0.090285 9 O s
Vector 22 Occ=2.000000D+00 E=-8.977168D-01
MO Center= -2.1D+00, -3.2D-02, 1.1D-04, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.463690 9 O s 226 0.378142 9 O s
195 0.260103 8 C s 218 -0.162754 9 O s
465 -0.110925 18 O s 223 0.109241 9 O px
217 -0.101860 9 O s 191 -0.099706 8 C s
196 -0.093234 8 C px 200 0.088696 8 C px
Vector 23 Occ=2.000000D+00 E=-8.192394D-01
MO Center= 2.7D+00, -2.0D+00, -2.6D-04, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 0.458017 14 O s 361 0.377210 14 O s
330 0.269713 13 C s 353 -0.161065 14 O s
326 -0.103579 13 C s 358 -0.101762 14 O px
352 -0.100840 14 O s 331 0.080783 13 C px
335 -0.080806 13 C px 253 0.073330 10 C s
Vector 24 Occ=2.000000D+00 E=-7.593023D-01
MO Center= 3.7D-01, 2.5D+00, -2.8D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.225948 4 C s 114 0.206389 5 C s
60 0.203386 3 C s 141 0.180032 6 C s
168 0.180115 7 C s 33 0.170848 2 C s
172 0.135352 7 C s 118 0.120704 5 C s
64 0.116374 3 C s 307 -0.103359 12 O s
Vector 25 Occ=2.000000D+00 E=-7.074484D-01
MO Center= 1.1D-01, -1.7D+00, 1.2D-04, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.257501 10 C s 438 0.192645 17 C s
276 0.191327 11 C s 411 0.187398 16 C s
280 0.143763 11 C s 253 0.142233 10 C s
384 0.141758 15 C s 357 -0.120529 14 O s
361 -0.115234 14 O s 465 -0.102644 18 O s
Vector 26 Occ=2.000000D+00 E=-6.691880D-01
MO Center= 1.0D-01, 1.9D+00, -1.5D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.294408 7 C s 87 -0.245983 4 C s
60 -0.154953 3 C s 172 0.155240 7 C s
95 -0.133614 4 C s 141 0.130409 6 C s
114 -0.124160 5 C s 164 -0.113229 7 C s
222 -0.104299 9 O s 91 -0.102365 4 C s
Vector 27 Occ=2.000000D+00 E=-6.547887D-01
MO Center= 4.2D-01, 1.3D+00, -1.4D-05, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.225122 3 C s 141 -0.222717 6 C s
114 -0.216437 5 C s 33 0.190497 2 C s
411 -0.143076 16 C s 145 -0.135089 6 C s
276 0.129478 11 C s 305 -0.121169 12 O py
118 -0.104540 5 C s 384 -0.103072 15 C s
Vector 28 Occ=2.000000D+00 E=-6.248079D-01
MO Center= 9.5D-02, -8.6D-01, 9.6D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 -0.232397 16 C s 249 0.227757 10 C s
384 -0.209254 15 C s 33 -0.157820 2 C s
415 -0.137675 16 C s 114 0.123969 5 C s
276 0.117413 11 C s 87 0.116003 4 C s
253 0.113837 10 C s 195 0.103723 8 C s
Vector 29 Occ=2.000000D+00 E=-5.817570D-01
MO Center= 3.7D-01, -6.2D-01, 6.4D-05, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
438 0.216916 17 C s 276 -0.196292 11 C s
60 0.152669 3 C s 330 -0.152483 13 C s
384 -0.141614 15 C s 357 0.139150 14 O s
361 0.133016 14 O s 249 0.125123 10 C s
305 0.122506 12 O py 172 -0.116278 7 C s
Vector 30 Occ=2.000000D+00 E=-5.438387D-01
MO Center= -2.5D-01, 9.8D-01, 5.7D-06, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.201151 2 C s 114 0.152486 5 C s
384 -0.150334 15 C s 195 -0.146096 8 C s
438 0.139242 17 C s 95 0.124121 4 C s
60 -0.111118 3 C s 118 0.110569 5 C s
170 0.107499 7 C py 87 -0.105308 4 C s
Vector 31 Occ=2.000000D+00 E=-5.349245D-01
MO Center= 3.3D-01, 2.2D-01, 5.4D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.183715 4 C s 411 0.178517 16 C s
141 -0.151364 6 C s 330 -0.136298 13 C s
60 -0.117455 3 C s 168 0.114468 7 C s
257 0.114015 10 C s 91 0.112250 4 C s
176 -0.111543 7 C s 68 0.099470 3 C s
Vector 32 Occ=2.000000D+00 E=-5.045964D-01
MO Center= -4.2D-01, 9.0D-01, -5.6D-05, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.147153 1 O px 173 -0.146436 7 C px
384 0.143973 15 C s 8 -0.125378 1 O py
195 0.122108 8 C s 69 -0.113749 3 C px
11 0.112311 1 O px 169 -0.110215 7 C px
33 0.109561 2 C s 68 -0.109112 3 C s
Vector 33 Occ=2.000000D+00 E=-4.743176D-01
MO Center= -1.2D-01, -3.2D-01, 1.8D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 0.156070 16 C s 114 0.150621 5 C s
438 -0.144023 17 C s 415 0.136263 16 C s
87 -0.132387 4 C s 330 -0.127220 13 C s
195 0.110461 8 C s 467 -0.109054 18 O py
338 -0.106555 13 C s 251 0.101285 10 C py
Vector 34 Occ=2.000000D+00 E=-4.558681D-01
MO Center= -3.4D-01, -7.6D-01, 1.7D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 0.200287 10 C px 384 -0.148700 15 C s
145 0.142716 6 C s 257 0.131852 10 C s
467 -0.131083 18 O py 415 0.128399 16 C s
250 0.127756 10 C px 176 -0.122313 7 C s
151 0.121498 6 C py 305 0.121871 12 O py
Vector 35 Occ=2.000000D+00 E=-4.345269D-01
MO Center= 1.6D-01, 2.2D-01, 2.2D-05, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.162151 8 C s 330 0.146329 13 C s
286 0.130839 11 C py 249 -0.129860 10 C s
176 -0.126288 7 C s 257 0.119802 10 C s
197 0.106229 8 C py 170 -0.101861 7 C py
222 -0.099384 9 O s 277 0.097678 11 C px
Vector 36 Occ=2.000000D+00 E=-4.095618D-01
MO Center= -8.4D-01, 1.1D+00, 3.2D-05, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.153799 4 C s 7 0.152265 1 O px
34 -0.151561 2 C px 141 0.151728 6 C s
169 0.122995 7 C px 11 0.108374 1 O px
69 -0.107392 3 C px 30 -0.105286 2 C px
3 0.103807 1 O px 303 -0.103858 12 O s
Vector 37 Occ=2.000000D+00 E=-3.988562D-01
MO Center= 4.3D-01, 2.1D+00, -5.7D-06, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.211636 4 C s 88 -0.173262 4 C px
61 0.139682 3 C px 10 0.130505 1 O s
143 0.129766 6 C py 116 -0.124209 5 C py
84 -0.123589 4 C px 149 -0.115549 6 C s
8 -0.107927 1 O py 43 -0.107777 2 C py
Vector 38 Occ=2.000000D+00 E=-3.790367D-01
MO Center= 1.5D-01, 1.0D+00, 3.5D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.149699 13 C s 62 -0.130390 3 C py
195 0.127376 8 C s 35 0.116206 2 C py
498 -0.110575 20 H s 115 -0.103058 5 C px
168 -0.099359 7 C s 89 -0.096742 4 C py
518 -0.095441 22 H s 7 0.093438 1 O px
Vector 39 Occ=2.000000D+00 E=-3.632567D-01
MO Center= -2.9D-01, 1.3D-01, 1.4D-04, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.151124 10 C px 466 0.135836 18 O px
277 -0.126438 11 C px 197 0.107706 8 C py
276 0.104206 11 C s 246 0.102976 10 C px
470 0.102612 18 O px 95 0.100223 4 C s
169 -0.100639 7 C px 439 -0.099993 17 C px
Vector 40 Occ=2.000000D+00 E=-3.579389D-01
MO Center= 1.8D-01, -1.1D+00, 1.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
413 0.153531 16 C py 538 -0.135219 24 H s
438 0.134129 17 C s 280 -0.127007 11 C s
332 -0.113227 13 C py 305 -0.111814 12 O py
409 0.108111 16 C py 278 0.105641 11 C py
439 0.104666 17 C px 467 -0.100947 18 O py
Vector 41 Occ=2.000000D+00 E=-3.486238D-01
MO Center= 5.5D-01, 8.0D-01, -1.4D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.247577 12 O pz 310 0.213663 12 O pz
302 0.168106 12 O pz 144 0.165018 6 C pz
179 -0.123960 7 C pz 171 0.111189 7 C pz
140 0.108147 6 C pz 279 0.106089 11 C pz
36 0.100190 2 C pz 9 0.093898 1 O pz
Vector 42 Occ=2.000000D+00 E=-3.375399D-01
MO Center= 7.4D-02, -1.3D+00, 1.4D-04, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 0.165357 15 C px 412 -0.152950 16 C px
469 -0.148023 18 O s 197 -0.125674 8 C py
95 -0.123263 4 C s 381 0.117582 15 C px
465 -0.114313 18 O s 467 -0.113465 18 O py
170 0.110169 7 C py 408 -0.109728 16 C px
Vector 43 Occ=2.000000D+00 E=-3.157438D-01
MO Center= -2.1D-01, 1.3D+00, -3.1D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.224628 4 C s 10 0.180571 1 O s
8 -0.161090 1 O py 43 -0.133979 2 C py
115 0.134626 5 C px 6 0.118953 1 O s
12 -0.116089 1 O py 4 -0.113002 1 O py
7 -0.111859 1 O px 143 -0.111783 6 C py
Vector 44 Occ=2.000000D+00 E=-3.122770D-01
MO Center= -9.7D-01, 2.0D+00, 3.6D-05, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.274915 1 O pz 13 0.237996 1 O pz
5 0.187568 1 O pz 36 0.187663 2 C pz
306 -0.175175 12 O pz 310 -0.151581 12 O pz
32 0.122499 2 C pz 302 -0.118705 12 O pz
40 0.106977 2 C pz 63 0.094211 3 C pz
Vector 45 Occ=2.000000D+00 E=-2.984051D-01
MO Center= 3.9D-01, -2.3D-01, 1.4D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
413 0.136249 16 C py 89 0.130229 4 C py
116 -0.125751 5 C py 538 -0.121441 24 H s
95 -0.116195 4 C s 385 -0.097511 15 C px
409 0.097714 16 C py 440 -0.094349 17 C py
498 -0.092300 20 H s 85 0.091250 4 C py
Vector 46 Occ=2.000000D+00 E=-2.933221D-01
MO Center= -1.4D+00, 6.8D-01, 3.2D-05, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -0.291493 9 O s 223 0.272601 9 O px
196 -0.199884 8 C px 219 0.194703 9 O px
222 -0.184448 9 O s 227 0.177039 9 O px
304 -0.149823 12 O px 200 -0.140009 8 C px
192 -0.137316 8 C px 308 -0.124555 12 O px
Vector 47 Occ=2.000000D+00 E=-2.858908D-01
MO Center= 2.9D-01, 3.3D-01, 3.1D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.131547 4 C s 115 -0.128691 5 C px
251 0.128366 10 C py 386 0.120739 15 C py
498 0.109915 20 H s 205 -0.103016 8 C py
528 -0.103397 23 H s 62 0.102409 3 C py
518 -0.102528 22 H s 88 0.101313 4 C px
Vector 48 Occ=2.000000D+00 E=-2.809982D-01
MO Center= -1.0D+00, -1.3D+00, 2.0D-04, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
468 0.209153 18 O pz 472 0.183618 18 O pz
441 0.168707 17 C pz 464 0.143176 18 O pz
198 0.139651 8 C pz 225 0.140080 9 O pz
252 0.123295 10 C pz 229 0.121063 9 O pz
306 -0.113152 12 O pz 437 0.109415 17 C pz
Vector 49 Occ=2.000000D+00 E=-2.717253D-01
MO Center= -8.0D-01, 1.3D+00, -2.5D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.183682 1 O py 10 -0.182289 1 O s
7 0.153350 1 O px 12 0.135646 1 O py
11 0.130974 1 O px 61 0.131581 3 C px
4 0.128450 1 O py 88 -0.123998 4 C px
176 0.116730 7 C s 35 -0.116103 2 C py
Vector 50 Occ=2.000000D+00 E=-2.581418D-01
MO Center= -3.8D-01, -6.3D-01, 1.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.171140 18 O px 469 -0.167504 18 O s
95 -0.153185 4 C s 467 -0.148145 18 O py
470 0.142660 18 O px 462 0.118505 18 O px
471 -0.108699 18 O py 361 0.106433 14 O s
465 -0.105484 18 O s 463 -0.103822 18 O py
Vector 51 Occ=2.000000D+00 E=-2.522511D-01
MO Center= -1.4D+00, -3.9D-01, 1.2D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 0.225638 9 O pz 198 0.197681 8 C pz
229 0.186772 9 O pz 468 -0.155942 18 O pz
221 0.153337 9 O pz 9 -0.141106 1 O pz
472 -0.133259 18 O pz 194 0.132212 8 C pz
202 0.123600 8 C pz 13 -0.121789 1 O pz
Vector 52 Occ=2.000000D+00 E=-2.415534D-01
MO Center= 1.4D+00, -9.9D-01, -5.2D-05, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 0.221357 12 O px 308 0.189003 12 O px
358 0.182178 14 O px 307 0.160161 12 O s
300 0.153680 12 O px 361 0.146802 14 O s
362 0.134882 14 O px 281 -0.127732 11 C px
354 0.127834 14 O px 142 -0.119449 6 C px
Vector 53 Occ=2.000000D+00 E=-2.389867D-01
MO Center= -3.3D-02, 1.3D+00, 3.2D-05, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 -0.173984 4 C pz 9 0.172798 1 O pz
468 -0.160468 18 O pz 13 0.156474 1 O pz
117 -0.153794 5 C pz 472 -0.141605 18 O pz
94 -0.129932 4 C pz 5 0.118294 1 O pz
63 -0.116833 3 C pz 86 -0.113460 4 C pz
Vector 54 Occ=2.000000D+00 E=-2.278791D-01
MO Center= -1.6D-02, -2.4D+00, 2.2D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 -0.159843 17 C py 95 0.147186 4 C s
469 0.140488 18 O s 386 -0.138182 15 C py
467 0.130532 18 O py 528 0.128235 23 H s
413 0.126568 16 C py 444 -0.121403 17 C py
205 -0.116923 8 C py 176 0.114280 7 C s
Vector 55 Occ=2.000000D+00 E=-2.158676D-01
MO Center= 1.7D+00, -1.6D+00, -1.3D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 0.227284 14 O px 361 0.215247 14 O s
331 -0.171552 13 C px 304 -0.167653 12 O px
354 0.161773 14 O px 362 0.154241 14 O px
308 -0.140538 12 O px 357 0.132092 14 O s
277 0.125303 11 C px 307 -0.120801 12 O s
Vector 56 Occ=2.000000D+00 E=-2.123281D-01
MO Center= 9.8D-01, -9.6D-01, 3.6D-05, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 0.193427 13 C pz 360 0.169027 14 O pz
468 -0.158892 18 O pz 364 0.145876 14 O pz
472 -0.142990 18 O pz 329 0.127513 13 C pz
306 -0.126486 12 O pz 387 0.124701 15 C pz
337 0.118146 13 C pz 356 0.115918 14 O pz
Vector 57 Occ=2.000000D+00 E=-1.497818D-01
MO Center= 6.1D-01, -5.0D-01, -2.5D-06, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.196163 14 O pz 364 0.173324 14 O pz
252 -0.158626 10 C pz 468 0.154403 18 O pz
171 0.145414 7 C pz 472 0.143593 18 O pz
356 0.134708 14 O pz 144 0.121941 6 C pz
256 -0.120097 10 C pz 175 0.115522 7 C pz
Vector 58 Occ=2.000000D+00 E=-1.478584D-01
MO Center= -3.0D-01, -1.2D-01, 6.3D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.187982 7 C pz 225 -0.164624 9 O pz
175 0.152154 7 C pz 229 -0.149482 9 O pz
468 -0.139240 18 O pz 414 0.137985 16 C pz
472 -0.131784 18 O pz 90 -0.122320 4 C pz
167 0.122823 7 C pz 221 -0.112922 9 O pz
Vector 59 Occ=2.000000D+00 E=-1.359530D-01
MO Center= -9.9D-02, 1.3D+00, -4.0D-06, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.187177 5 C pz 9 0.172740 1 O pz
121 0.169491 5 C pz 13 0.167637 1 O pz
63 -0.160174 3 C pz 36 -0.156532 2 C pz
67 -0.149235 3 C pz 40 -0.136607 2 C pz
113 0.123943 5 C pz 414 0.124207 16 C pz
Vector 60 Occ=2.000000D+00 E=-1.166581D-01
MO Center= -1.8D+00, -5.6D-03, 8.0D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.383870 9 O py 228 0.369407 9 O py
220 0.268284 9 O py 201 -0.208748 8 C py
257 0.202295 10 C s 205 0.187291 8 C py
176 -0.185623 7 C s 446 0.176783 17 C s
151 0.161864 6 C py 286 0.130961 11 C py
Vector 61 Occ=2.000000D+00 E=-1.083250D-01
MO Center= 1.2D-01, -6.8D-01, 6.1D-05, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 0.189247 10 C pz 306 -0.161506 12 O pz
414 -0.159493 16 C pz 256 0.158106 10 C pz
310 -0.156682 12 O pz 225 -0.146173 9 O pz
418 -0.144385 16 C pz 387 -0.142346 15 C pz
229 -0.136406 9 O pz 260 0.132052 10 C pz
Vector 62 Occ=2.000000D+00 E=-7.028728D-02
MO Center= 2.7D+00, -2.0D+00, -2.7D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.388493 14 O py 363 0.375866 14 O py
392 0.277413 15 C s 355 0.271703 14 O py
284 -0.251501 11 C s 340 0.234907 13 C py
95 0.198873 4 C s 336 -0.191440 13 C py
124 -0.167570 5 C py 149 -0.156214 6 C s
Vector 63 Occ=2.000000D+00 E=-2.681549D-02
MO Center= 1.1D+00, -2.1D+00, 8.7D-06, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.268270 11 C pz 360 -0.245924 14 O pz
364 -0.237651 14 O pz 445 -0.210186 17 C pz
395 0.201773 15 C pz 441 -0.194340 17 C pz
283 0.184241 11 C pz 341 -0.184750 13 C pz
260 -0.182738 10 C pz 391 0.177083 15 C pz
Vector 64 Occ=0.000000D+00 E= 5.993798D-02
MO Center= -1.7D-01, 1.3D+00, 2.9D-05, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.372502 4 C pz 125 -0.269737 5 C pz
94 0.251910 4 C pz 202 0.235301 8 C pz
40 -0.229021 2 C pz 44 -0.217197 2 C pz
206 0.205724 8 C pz 121 -0.190342 5 C pz
90 0.183528 4 C pz 229 -0.184048 9 O pz
Vector 65 Occ=0.000000D+00 E= 6.182310D-02
MO Center= -1.4D+00, 5.5D+00, 2.7D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
500 3.520963 20 H s 95 -2.649511 4 C s
70 -2.093283 3 C py 68 -1.759286 3 C s
392 -1.715618 15 C s 178 -1.665514 7 C py
510 1.650890 21 H s 69 1.558222 3 C px
151 -1.409576 6 C py 286 -1.181350 11 C py
Vector 66 Occ=0.000000D+00 E= 8.032509D-02
MO Center= 7.3D-01, 5.2D+00, 5.0D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 5.389195 21 H s 97 -3.968546 4 C py
257 -3.099267 10 C s 151 -2.626339 6 C py
205 -2.548287 8 C py 96 -2.494495 4 C px
176 2.451312 7 C s 446 -2.019719 17 C s
68 -1.771628 3 C s 70 1.613849 3 C py
Vector 67 Occ=0.000000D+00 E= 8.568702D-02
MO Center= -2.0D+00, -5.3D+00, 1.5D-03, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
540 4.000737 24 H s 421 3.164607 16 C py
419 -1.816715 16 C s 286 1.753754 11 C py
259 1.708006 10 C py 68 -1.559226 3 C s
446 -1.375380 17 C s 393 -1.357693 15 C px
550 1.255156 25 H s 122 1.160811 5 C s
Vector 68 Occ=0.000000D+00 E= 8.786483D-02
MO Center= 1.7D-01, 1.5D+00, -3.4D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.774728 3 C pz 152 0.494316 6 C pz
179 -0.462634 7 C pz 98 -0.453713 4 C pz
148 0.309758 6 C pz 67 0.274903 3 C pz
395 0.250415 15 C pz 44 -0.234979 2 C pz
40 -0.230829 2 C pz 144 0.224282 6 C pz
Vector 69 Occ=0.000000D+00 E= 1.051472D-01
MO Center= 9.3D-01, 4.3D+00, 2.9D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
500 6.401886 20 H s 520 -4.914653 22 H s
123 4.792106 5 C px 70 -4.558617 3 C py
177 3.206844 7 C px 69 2.795111 3 C px
151 2.571426 6 C py 42 -2.489817 2 C px
490 -2.319946 19 H s 393 2.293944 15 C px
Vector 70 Occ=0.000000D+00 E= 1.116487D-01
MO Center= 2.8D-01, -5.3D+00, 6.9D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
530 5.323729 23 H s 176 -4.363097 7 C s
394 3.386569 15 C py 419 -3.350358 16 C s
393 -3.148265 15 C px 257 3.099011 10 C s
259 2.836314 10 C py 286 2.775499 11 C py
540 2.404413 24 H s 447 -2.351655 17 C px
Vector 71 Occ=0.000000D+00 E= 1.142357D-01
MO Center= 3.3D-01, 6.7D-01, -8.6D-05, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.766946 5 C pz 152 -0.489126 6 C pz
98 -0.473578 4 C pz 260 0.475676 10 C pz
287 -0.295593 11 C pz 40 0.293966 2 C pz
395 0.264752 15 C pz 121 0.232953 5 C pz
148 -0.218142 6 C pz 283 -0.218307 11 C pz
Vector 72 Occ=0.000000D+00 E= 1.277370D-01
MO Center= 1.0D+00, 3.4D+00, -3.4D-04, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 10.605832 4 C s 149 -7.247764 6 C s
510 7.090810 21 H s 500 -6.601630 20 H s
392 6.475910 15 C s 520 -5.807448 22 H s
97 -5.745587 4 C py 123 4.970106 5 C px
43 -4.561297 2 C py 69 -3.737717 3 C px
Vector 73 Occ=0.000000D+00 E= 1.352932D-01
MO Center= 4.6D-01, 9.3D-01, 8.1D-04, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 4.224365 4 C s 97 -3.952412 4 C py
510 3.963658 21 H s 520 -3.704530 22 H s
530 3.465634 23 H s 151 -3.407372 6 C py
540 -3.335498 24 H s 42 -2.842637 2 C px
394 2.720113 15 C py 123 2.610240 5 C px
Vector 74 Occ=0.000000D+00 E= 1.394849D-01
MO Center= 8.1D-02, 2.4D+00, -4.8D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.993838 8 C pz 260 -1.661632 10 C pz
179 -1.594133 7 C pz 287 1.218591 11 C pz
71 0.902019 3 C pz 125 0.568024 5 C pz
422 0.448664 16 C pz 341 -0.421629 13 C pz
233 -0.369967 9 O pz 44 0.362495 2 C pz
Vector 75 Occ=0.000000D+00 E= 1.406477D-01
MO Center= 1.4D-01, -3.3D+00, 5.3D-03, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
540 7.839832 24 H s 530 -7.082441 23 H s
394 -6.378690 15 C py 421 6.072498 16 C py
95 -5.958781 4 C s 149 5.972847 6 C s
176 5.987020 7 C s 257 -5.979690 10 C s
286 -5.846960 11 C py 41 5.306945 2 C s
Vector 76 Occ=0.000000D+00 E= 1.503191D-01
MO Center= 2.6D-01, -8.3D-01, -3.8D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 1.371453 16 C pz 98 -0.936516 4 C pz
395 -0.723811 15 C pz 449 -0.612888 17 C pz
287 -0.408277 11 C pz 152 0.387229 6 C pz
44 -0.381121 2 C pz 341 0.375279 13 C pz
71 0.362084 3 C pz 445 -0.333699 17 C pz
Vector 77 Occ=0.000000D+00 E= 1.640867D-01
MO Center= -8.8D-01, 1.7D-01, -1.2D-03, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 10.804459 4 C s 151 -8.322637 6 C py
257 -8.098448 10 C s 176 7.918847 7 C s
286 -7.467140 11 C py 284 -6.304529 11 C s
420 -6.254898 16 C px 446 -6.211017 17 C s
448 6.150811 17 C py 540 -4.629701 24 H s
Vector 78 Occ=0.000000D+00 E= 1.678048D-01
MO Center= -1.6D+00, 4.1D+00, -1.8D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 17.607922 4 C s 69 -12.755011 3 C px
286 8.939105 11 C py 149 -8.767708 6 C s
151 7.881468 6 C py 500 -7.744467 20 H s
392 7.173551 15 C s 41 -6.440225 2 C s
43 -6.388639 2 C py 203 -4.169122 8 C s
Vector 79 Occ=0.000000D+00 E= 1.696546D-01
MO Center= -4.7D-01, -9.5D-01, 4.0D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.631961 7 C pz 152 -2.290335 6 C pz
206 -2.194094 8 C pz 260 2.173333 10 C pz
44 -1.826023 2 C pz 71 1.728979 3 C pz
125 1.480784 5 C pz 449 -1.486804 17 C pz
98 -1.153932 4 C pz 395 -0.700842 15 C pz
Vector 80 Occ=0.000000D+00 E= 1.753408D-01
MO Center= 6.8D-02, 1.3D+00, 1.5D-03, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.419564 3 C s 95 -8.026949 4 C s
257 7.506518 10 C s 96 6.656587 4 C px
122 -6.394848 5 C s 446 6.396637 17 C s
420 6.296569 16 C px 510 -6.292700 21 H s
205 6.108291 8 C py 151 6.030145 6 C py
Vector 81 Occ=0.000000D+00 E= 1.771897D-01
MO Center= -6.3D-02, 2.4D+00, -1.6D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.795613 7 C pz 44 -2.459028 2 C pz
152 -1.602989 6 C pz 206 -1.100853 8 C pz
98 1.029742 4 C pz 125 0.706341 5 C pz
422 0.464321 16 C pz 17 0.238993 1 O pz
287 0.233361 11 C pz 94 -0.226856 4 C pz
Vector 82 Occ=0.000000D+00 E= 1.824518D-01
MO Center= 5.5D-01, 1.1D+00, 9.1D-05, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 5.786527 8 C py 500 4.463080 20 H s
176 -4.368813 7 C s 70 -4.169631 3 C py
446 4.071464 17 C s 257 3.605248 10 C s
258 -3.593618 10 C px 421 -3.478310 16 C py
339 -3.450821 13 C px 41 -3.052737 2 C s
Vector 83 Occ=0.000000D+00 E= 1.855374D-01
MO Center= 1.1D+00, 8.5D-01, -2.7D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.867953 5 C pz 98 -1.075848 4 C pz
179 0.995549 7 C pz 152 -0.877576 6 C pz
395 -0.734351 15 C pz 449 0.723288 17 C pz
287 0.649465 11 C pz 341 0.649377 13 C pz
260 -0.530962 10 C pz 422 -0.470842 16 C pz
Vector 84 Occ=0.000000D+00 E= 1.873871D-01
MO Center= 2.0D-01, 2.9D+00, 6.0D-04, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 7.771455 13 C s 419 -7.795032 16 C s
97 6.860057 4 C py 510 -6.867861 21 H s
257 6.564448 10 C s 176 -5.793898 7 C s
205 5.686962 8 C py 150 5.285823 6 C px
42 5.192066 2 C px 68 4.977959 3 C s
Vector 85 Occ=0.000000D+00 E= 1.938662D-01
MO Center= -1.4D+00, -2.9D+00, 1.1D-03, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 7.358289 11 C py 68 -5.940542 3 C s
122 5.052281 5 C s 540 4.971606 24 H s
392 -4.578232 15 C s 421 4.540440 16 C py
151 4.399222 6 C py 69 -4.136911 3 C px
285 4.016604 11 C px 41 -3.833621 2 C s
Vector 86 Occ=0.000000D+00 E= 1.967384D-01
MO Center= -2.9D-01, -9.7D-01, -3.4D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.320614 2 C pz 179 -2.655667 7 C pz
71 -2.501675 3 C pz 260 2.492149 10 C pz
152 2.000886 6 C pz 449 -1.968835 17 C pz
98 1.164371 4 C pz 287 -1.107152 11 C pz
125 -0.954512 5 C pz 337 -0.321323 13 C pz
Vector 87 Occ=0.000000D+00 E= 2.041160D-01
MO Center= 5.2D-01, -1.5D+00, 4.8D-04, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 3.958449 10 C pz 449 -3.191354 17 C pz
287 -2.955920 11 C pz 341 2.365738 13 C pz
98 -1.717501 4 C pz 206 -1.616371 8 C pz
71 1.591031 3 C pz 422 1.516807 16 C pz
44 -0.769118 2 C pz 125 0.661667 5 C pz
Vector 88 Occ=0.000000D+00 E= 2.050230D-01
MO Center= 1.1D+00, 7.3D-01, -5.8D-04, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 14.562127 4 C s 69 -9.199390 3 C px
420 -9.036947 16 C px 500 -8.247709 20 H s
43 -8.015883 2 C py 448 7.754970 17 C py
70 7.575011 3 C py 257 -7.308759 10 C s
205 -7.189702 8 C py 68 -7.077829 3 C s
Vector 89 Occ=0.000000D+00 E= 2.092096D-01
MO Center= 1.0D+00, 3.9D-01, 5.9D-04, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 9.564949 4 C s 123 7.887539 5 C px
177 7.879185 7 C px 520 -7.174215 22 H s
70 -6.881985 3 C py 500 6.058800 20 H s
421 -5.594377 16 C py 124 -5.263723 5 C py
540 -4.926196 24 H s 205 4.797281 8 C py
Vector 90 Occ=0.000000D+00 E= 2.150668D-01
MO Center= 1.2D+00, 8.2D-01, -9.1D-05, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 11.286124 6 C py 123 6.608577 5 C px
446 6.614012 17 C s 95 -5.985762 4 C s
42 -5.596894 2 C px 70 -5.537413 3 C py
420 5.431683 16 C px 257 5.111373 10 C s
286 5.038477 11 C py 393 5.045663 15 C px
Vector 91 Occ=0.000000D+00 E= 2.177373D-01
MO Center= -8.4D-02, -9.7D-01, 3.9D-04, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 18.205808 4 C s 419 10.225747 16 C s
176 10.087838 7 C s 258 9.597987 10 C px
178 -8.329681 7 C py 257 -7.942709 10 C s
338 -7.839763 13 C s 259 -6.916578 10 C py
149 -6.655353 6 C s 124 -6.379670 5 C py
Vector 92 Occ=0.000000D+00 E= 2.217054D-01
MO Center= 4.2D-01, -1.9D+00, -9.1D-05, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 26.279281 4 C s 149 -14.924326 6 C s
392 12.120164 15 C s 124 -8.666713 5 C py
284 -8.671702 11 C s 43 -7.869121 2 C py
203 -7.514259 8 C s 41 -6.363024 2 C s
69 -5.858387 3 C px 97 -5.644634 4 C py
Vector 93 Occ=0.000000D+00 E= 2.232888D-01
MO Center= -2.2D-02, 4.3D-02, 2.6D-04, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.495842 2 C pz 71 -3.414454 3 C pz
179 -3.401597 7 C pz 449 -3.117041 17 C pz
422 2.307714 16 C pz 260 2.103227 10 C pz
98 1.321897 4 C pz 341 -0.952312 13 C pz
287 -0.533989 11 C pz 125 0.349878 5 C pz
Vector 94 Occ=0.000000D+00 E= 2.290826D-01
MO Center= 6.7D-01, 1.5D+00, -7.8D-05, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 24.993907 4 C s 392 17.130766 15 C s
149 -14.106481 6 C s 97 -12.910407 4 C py
43 -12.637238 2 C py 123 10.381334 5 C px
177 10.055287 7 C px 203 -9.084700 8 C s
68 8.199874 3 C s 510 8.168090 21 H s
Vector 95 Occ=0.000000D+00 E= 2.362624D-01
MO Center= 9.0D-01, 1.4D+00, 3.7D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -4.867620 5 C pz 98 4.648605 4 C pz
152 3.981804 6 C pz 260 3.953574 10 C pz
71 -3.823706 3 C pz 287 -3.108041 11 C pz
44 2.937576 2 C pz 449 -2.345147 17 C pz
179 -2.046307 7 C pz 341 1.791661 13 C pz
Vector 96 Occ=0.000000D+00 E= 2.414681D-01
MO Center= 1.4D-01, -9.6D-01, -3.0D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 3.720978 16 C pz 260 3.619168 10 C pz
395 -3.233401 15 C pz 449 -3.090919 17 C pz
206 -2.695017 8 C pz 287 -1.751486 11 C pz
341 1.509728 13 C pz 179 1.395991 7 C pz
98 -0.907602 4 C pz 152 0.870603 6 C pz
Vector 97 Occ=0.000000D+00 E= 2.446657D-01
MO Center= 5.6D-01, 1.3D+00, 2.3D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.727200 3 C s 122 -15.439238 5 C s
95 -15.081240 4 C s 257 13.443575 10 C s
96 12.430375 4 C px 176 -10.817489 7 C s
205 10.619701 8 C py 178 8.956775 7 C py
69 8.400443 3 C px 177 8.385976 7 C px
Vector 98 Occ=0.000000D+00 E= 2.465987D-01
MO Center= 2.6D-01, 1.7D+00, 4.9D-04, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 22.237326 3 C s 122 -18.311046 5 C s
205 12.443728 8 C py 257 11.455321 10 C s
340 9.950453 13 C py 392 9.930322 15 C s
97 -9.345355 4 C py 149 -9.087803 6 C s
176 -9.043972 7 C s 258 -8.356878 10 C px
Vector 99 Occ=0.000000D+00 E= 2.536276D-01
MO Center= 1.2D+00, -8.0D-01, -9.5D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 5.967444 7 C pz 341 -5.903762 13 C pz
395 4.729974 15 C pz 287 4.382943 11 C pz
44 -4.067001 2 C pz 152 -3.758980 6 C pz
422 -3.217812 16 C pz 71 2.793597 3 C pz
98 -2.431955 4 C pz 449 2.378477 17 C pz
Vector 100 Occ=0.000000D+00 E= 2.577359D-01
MO Center= 1.3D+00, -4.4D+00, 3.2D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 16.080773 15 C py 421 -14.573876 16 C py
286 13.658598 11 C py 530 12.033991 23 H s
540 -10.763091 24 H s 41 -8.209546 2 C s
446 7.900751 17 C s 151 7.745267 6 C py
176 -7.422410 7 C s 392 -7.343398 15 C s
Vector 101 Occ=0.000000D+00 E= 2.612386D-01
MO Center= 6.5D-01, 5.0D-01, -2.0D-04, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 40.536871 4 C s 149 -21.538539 6 C s
41 -20.613162 2 C s 392 19.544947 15 C s
69 -16.891222 3 C px 176 -16.338699 7 C s
338 15.866304 13 C s 419 -15.168151 16 C s
43 -14.228002 2 C py 420 -11.289795 16 C px
Vector 102 Occ=0.000000D+00 E= 2.665164D-01
MO Center= 2.7D-01, 3.9D-01, -4.9D-04, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 18.408079 4 C s 448 9.284659 17 C py
178 -8.881908 7 C py 68 -8.236545 3 C s
69 -7.789890 3 C px 259 -7.445824 10 C py
122 7.239548 5 C s 96 -6.844942 4 C px
285 6.790994 11 C px 257 -6.249424 10 C s
Vector 103 Occ=0.000000D+00 E= 2.741116D-01
MO Center= 5.0D-01, -4.1D-01, -2.8D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -14.992208 16 C s 286 -14.598086 11 C py
149 14.330103 6 C s 151 -12.426039 6 C py
338 11.289751 13 C s 95 -11.160721 4 C s
393 -9.831713 15 C px 394 -9.102898 15 C py
124 7.658911 5 C py 446 -7.195359 17 C s
Vector 104 Occ=0.000000D+00 E= 2.807811D-01
MO Center= 4.2D-01, -1.0D+00, -1.1D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 22.743454 3 C s 122 -19.380734 5 C s
284 -17.239274 11 C s 392 16.142893 15 C s
340 15.730949 13 C py 96 13.398423 4 C px
97 -11.672481 4 C py 124 -11.412121 5 C py
149 -11.089244 6 C s 95 10.565698 4 C s
Vector 105 Occ=0.000000D+00 E= 2.821887D-01
MO Center= -6.0D-02, 2.5D-02, -2.1D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 39.348498 4 C s 338 28.227887 13 C s
419 -25.914605 16 C s 69 -22.990222 3 C px
43 -22.469434 2 C py 393 -21.068161 15 C px
41 -20.449922 2 C s 420 -18.718087 16 C px
392 16.491233 15 C s 149 -13.990516 6 C s
Vector 106 Occ=0.000000D+00 E= 2.841395D-01
MO Center= -2.1D-01, -6.3D-01, 3.8D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 4.373045 17 C pz 179 3.370040 7 C pz
422 -2.898601 16 C pz 206 -2.613441 8 C pz
287 -2.037867 11 C pz 260 -1.799186 10 C pz
341 1.291780 13 C pz 395 1.001123 15 C pz
71 -0.719899 3 C pz 125 -0.679607 5 C pz
Vector 107 Occ=0.000000D+00 E= 2.878118D-01
MO Center= 2.6D-01, 2.8D-03, 2.6D-06, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 3.553138 16 C pz 152 3.401948 6 C pz
395 -3.302625 15 C pz 341 3.137644 13 C pz
125 -2.889911 5 C pz 287 -2.842453 11 C pz
449 -2.532621 17 C pz 206 2.018182 8 C pz
98 1.855105 4 C pz 179 -1.433439 7 C pz
Vector 108 Occ=0.000000D+00 E= 2.902094D-01
MO Center= -2.3D-02, -3.7D-01, -2.0D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 6.696822 10 C pz 206 -5.578820 8 C pz
179 3.826619 7 C pz 152 -3.276729 6 C pz
287 -2.935740 11 C pz 341 1.993516 13 C pz
395 -1.880256 15 C pz 71 -1.600059 3 C pz
449 -1.218121 17 C pz 44 1.114405 2 C pz
Vector 109 Occ=0.000000D+00 E= 2.950557D-01
MO Center= -3.7D-01, 7.3D-01, 3.4D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 12.392685 4 C s 257 -11.998126 10 C s
68 -10.873228 3 C s 176 10.024337 7 C s
420 -9.198066 16 C px 178 -8.922706 7 C py
286 -8.961215 11 C py 122 8.862179 5 C s
151 -8.283361 6 C py 448 8.237711 17 C py
Vector 110 Occ=0.000000D+00 E= 3.016411D-01
MO Center= 5.2D-01, 3.4D-01, 1.3D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 7.688424 7 C pz 152 -6.855953 6 C pz
287 -5.575827 11 C pz 341 5.336964 13 C pz
260 5.179139 10 C pz 125 5.060892 5 C pz
44 -4.822426 2 C pz 98 -3.887193 4 C pz
449 -3.886167 17 C pz 71 3.708560 3 C pz
Vector 111 Occ=0.000000D+00 E= 3.090687D-01
MO Center= -1.2D-01, 1.3D+00, -3.2D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.710358 3 C s 122 -14.748216 5 C s
69 13.815222 3 C px 95 -11.429116 4 C s
177 10.271026 7 C px 285 -9.847892 11 C px
151 -9.444870 6 C py 340 9.098189 13 C py
96 8.352362 4 C px 286 -8.383138 11 C py
Vector 112 Occ=0.000000D+00 E= 3.171853D-01
MO Center= 1.1D-01, 5.3D-01, -1.4D-04, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 21.577280 13 C s 122 20.736173 5 C s
340 -19.654760 13 C py 419 -19.343328 16 C s
393 -17.696199 15 C px 68 -16.474479 3 C s
284 15.783057 11 C s 69 -15.696276 3 C px
149 14.838244 6 C s 420 -14.240474 16 C px
Vector 113 Occ=0.000000D+00 E= 3.220650D-01
MO Center= 3.9D-01, -4.9D-01, 6.9D-05, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 33.836742 13 C s 419 -31.528928 16 C s
393 -22.928508 15 C px 284 21.559914 11 C s
122 20.740256 5 C s 96 -19.544506 4 C px
340 -18.627158 13 C py 394 -18.283403 15 C py
68 -17.112006 3 C s 97 16.614121 4 C py
Vector 114 Occ=0.000000D+00 E= 3.284767D-01
MO Center= -6.0D-01, 3.3D-01, 2.3D-05, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -29.956809 4 C s 41 28.109395 2 C s
176 27.834622 7 C s 205 -25.663297 8 C py
257 -22.362987 10 C s 419 22.448067 16 C s
338 -21.325180 13 C s 149 17.423121 6 C s
69 17.289530 3 C px 286 -16.719208 11 C py
Vector 115 Occ=0.000000D+00 E= 3.326283D-01
MO Center= 6.2D-02, 4.9D-01, 2.8D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 38.343582 4 C s 419 29.910447 16 C s
338 -25.746064 13 C s 149 -22.527241 6 C s
176 18.045267 7 C s 124 -16.749607 5 C py
205 -16.804779 8 C py 258 16.439249 10 C px
150 -15.894504 6 C px 284 -15.601881 11 C s
Vector 116 Occ=0.000000D+00 E= 3.403198D-01
MO Center= 2.7D-01, -1.3D+00, -3.9D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.496226 7 C pz 206 -1.336194 8 C pz
422 -1.165061 16 C pz 395 1.019866 15 C pz
287 0.742957 11 C pz 256 0.636722 10 C pz
283 -0.586976 11 C pz 445 -0.546719 17 C pz
337 0.540161 13 C pz 449 0.540748 17 C pz
Vector 117 Occ=0.000000D+00 E= 3.440937D-01
MO Center= -5.0D-01, -3.6D-01, -1.5D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 59.200348 4 C s 420 -33.346242 16 C px
205 -33.090685 8 C py 68 -32.492573 3 C s
446 -31.412324 17 C s 257 -29.266327 10 C s
122 27.568048 5 C s 69 -25.451746 3 C px
43 -22.646576 2 C py 392 21.563639 15 C s
Vector 118 Occ=0.000000D+00 E= 3.489650D-01
MO Center= -3.9D-01, 3.5D-01, -1.9D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -34.647821 10 C s 176 34.248675 7 C s
205 -32.121094 8 C py 41 30.277689 2 C s
151 -27.162622 6 C py 286 -25.676765 11 C py
446 -23.610261 17 C s 95 -22.803844 4 C s
149 21.396330 6 C s 177 -17.735993 7 C px
Vector 119 Occ=0.000000D+00 E= 3.516714D-01
MO Center= 1.6D-02, -3.0D-01, 6.3D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 12.742885 10 C pz 287 -12.534556 11 C pz
152 11.216789 6 C pz 179 -10.999120 7 C pz
449 -5.987243 17 C pz 341 5.498101 13 C pz
44 5.238904 2 C pz 125 -4.803370 5 C pz
422 3.338702 16 C pz 395 -2.948540 15 C pz
Vector 120 Occ=0.000000D+00 E= 3.554341D-01
MO Center= -7.5D-01, 1.2D+00, 2.2D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -11.376429 16 C s 338 10.870272 13 C s
420 -9.465185 16 C px 69 -7.282175 3 C px
258 -6.936619 10 C px 151 -6.332891 6 C py
447 5.965303 17 C px 393 -5.640193 15 C px
95 5.568280 4 C s 394 -5.471452 15 C py
Vector 121 Occ=0.000000D+00 E= 3.603555D-01
MO Center= 5.2D-01, 4.8D-01, 1.4D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 13.741831 6 C py 257 13.721622 10 C s
176 -12.979594 7 C s 177 12.387507 7 C px
258 -10.825199 10 C px 205 10.419471 8 C py
41 -10.089363 2 C s 123 9.075293 5 C px
149 -8.039501 6 C s 68 7.592967 3 C s
Vector 122 Occ=0.000000D+00 E= 3.632419D-01
MO Center= 7.0D-02, 1.1D-01, -7.3D-04, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 27.460321 4 C s 151 -25.056062 6 C py
446 -24.359842 17 C s 286 -21.714681 11 C py
257 -20.989614 10 C s 205 -19.782217 8 C py
392 18.483535 15 C s 420 -17.486881 16 C px
176 16.052224 7 C s 393 -14.861897 15 C px
Vector 123 Occ=0.000000D+00 E= 3.744001D-01
MO Center= 3.5D-01, -1.9D-01, -6.8D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 17.313292 4 C s 178 -11.773020 7 C py
420 -10.218706 16 C px 286 -9.100555 11 C py
96 -8.880373 4 C px 151 -8.508069 6 C py
70 -8.234087 3 C py 448 8.075345 17 C py
259 -7.865221 10 C py 257 -7.756945 10 C s
Vector 124 Occ=0.000000D+00 E= 3.799840D-01
MO Center= -2.2D+00, 2.2D+00, -1.3D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 -8.118739 7 C pz 44 7.512365 2 C pz
206 3.277232 8 C pz 71 -3.135960 3 C pz
17 -2.747190 1 O pz 152 2.652659 6 C pz
287 2.223517 11 C pz 260 -1.784754 10 C pz
98 1.482163 4 C pz 125 -1.345398 5 C pz
Vector 125 Occ=0.000000D+00 E= 3.838176D-01
MO Center= 6.2D-01, 1.2D+00, -2.4D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 26.702921 4 C s 69 -24.245574 3 C px
68 -23.957430 3 C s 96 -20.663222 4 C px
286 20.235586 11 C py 122 19.865700 5 C s
41 -18.730715 2 C s 340 -18.282099 13 C py
393 -14.856675 15 C px 285 13.859642 11 C px
Vector 126 Occ=0.000000D+00 E= 3.871459D-01
MO Center= 6.4D-01, -1.1D+00, -3.9D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 12.235990 4 C s 338 11.190819 13 C s
177 10.613469 7 C px 419 -10.212526 16 C s
392 9.569231 15 C s 393 -8.517895 15 C px
259 7.862698 10 C py 42 -7.057479 2 C px
258 -7.089101 10 C px 420 -6.270740 16 C px
Vector 127 Occ=0.000000D+00 E= 3.907566D-01
MO Center= -1.1D+00, 1.6D+00, -1.0D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 27.932293 4 C s 149 -23.449077 6 C s
392 17.764844 15 C s 68 15.209558 3 C s
97 -15.198468 4 C py 122 -13.837357 5 C s
41 -13.156023 2 C s 286 12.290576 11 C py
257 11.814697 10 C s 205 11.153008 8 C py
Vector 128 Occ=0.000000D+00 E= 3.957262D-01
MO Center= 1.0D-01, 1.1D+00, 9.1D-06, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 20.978910 4 C s 393 -16.459264 15 C px
69 -14.792765 3 C px 338 14.709663 13 C s
420 -14.691692 16 C px 43 -13.995603 2 C py
96 -13.772759 4 C px 419 -12.597865 16 C s
122 11.495059 5 C s 446 -11.366704 17 C s
Vector 129 Occ=0.000000D+00 E= 3.988719D-01
MO Center= -1.8D+00, -2.0D+00, 1.5D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 7.726164 10 C pz 449 -7.235519 17 C pz
422 2.954769 16 C pz 476 2.652544 18 O pz
206 -2.566005 8 C pz 44 2.192689 2 C pz
287 -1.998254 11 C pz 152 -1.534723 6 C pz
71 -1.100855 3 C pz 395 -0.971503 15 C pz
Vector 130 Occ=0.000000D+00 E= 4.015959D-01
MO Center= 4.7D-02, -2.3D-01, -1.8D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 40.917301 16 C s 338 -31.974773 13 C s
151 22.821123 6 C py 286 19.762337 11 C py
68 -18.934755 3 C s 393 18.062702 15 C px
420 17.926241 16 C px 394 17.465015 15 C py
150 -17.094286 6 C px 178 -14.123878 7 C py
Vector 131 Occ=0.000000D+00 E= 4.072100D-01
MO Center= -5.0D-01, -2.7D-01, -1.0D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 21.954364 4 C s 149 -12.684616 6 C s
151 -10.504812 6 C py 258 9.996276 10 C px
392 9.045410 15 C s 285 -8.170811 11 C px
203 -7.526169 8 C s 284 -7.369539 11 C s
447 -6.834411 17 C px 124 -6.755867 5 C py
Vector 132 Occ=0.000000D+00 E= 4.115742D-01
MO Center= -6.0D-01, -1.5D-01, 8.0D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 14.492095 4 C s 151 -11.209673 6 C py
176 11.257805 7 C s 258 9.576077 10 C px
286 -8.800324 11 C py 259 -8.619070 10 C py
448 8.105941 17 C py 257 -7.426342 10 C s
124 -6.434752 5 C py 447 -5.994556 17 C px
Vector 133 Occ=0.000000D+00 E= 4.137815D-01
MO Center= -3.4D-01, 2.4D-01, -1.6D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 18.949434 11 C py 95 16.649368 4 C s
149 -15.149545 6 C s 43 -14.877457 2 C py
69 -13.180800 3 C px 178 11.956825 7 C py
151 11.153771 6 C py 205 -10.518773 8 C py
41 -8.619615 2 C s 258 8.533385 10 C px
Vector 134 Occ=0.000000D+00 E= 4.190988D-01
MO Center= 1.4D+00, -4.6D-01, -4.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 2.865579 6 C pz 449 -2.522730 17 C pz
314 -2.463865 12 O pz 179 -2.281690 7 C pz
341 2.032564 13 C pz 422 1.732355 16 C pz
395 -1.634935 15 C pz 368 -1.108586 14 O pz
260 0.929860 10 C pz 476 0.803498 18 O pz
Vector 135 Occ=0.000000D+00 E= 4.210456D-01
MO Center= 6.7D-01, 6.3D-01, -2.1D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 14.691424 11 C py 420 10.937230 16 C px
176 -10.626099 7 C s 257 10.514775 10 C s
149 -10.157222 6 C s 446 10.029826 17 C s
151 9.493164 6 C py 123 9.271813 5 C px
205 7.236643 8 C py 70 -7.191001 3 C py
Vector 136 Occ=0.000000D+00 E= 4.256512D-01
MO Center= 5.7D-01, -1.7D-01, 1.5D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 50.417472 4 C s 69 -23.977945 3 C px
68 -23.665442 3 C s 96 -22.421151 4 C px
43 -21.148677 2 C py 448 20.506945 17 C py
122 20.118262 5 C s 203 -18.036202 8 C s
420 -17.975053 16 C px 285 15.989476 11 C px
Vector 137 Occ=0.000000D+00 E= 4.325743D-01
MO Center= -1.8D+00, 3.5D-02, 1.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 5.544693 8 C pz 233 -2.828080 9 O pz
260 -2.815455 10 C pz 179 -2.517431 7 C pz
314 -1.226510 12 O pz 287 1.185633 11 C pz
449 -1.049297 17 C pz 44 -0.979455 2 C pz
152 0.969485 6 C pz 476 0.741955 18 O pz
Vector 138 Occ=0.000000D+00 E= 4.368064D-01
MO Center= 7.3D-01, -4.0D-01, -7.4D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.364421 3 C s 286 -10.387805 11 C py
151 -9.701562 6 C py 177 8.518128 7 C px
122 -8.042379 5 C s 258 -8.029096 10 C px
97 -7.824552 4 C py 392 7.858974 15 C s
69 7.183459 3 C px 284 -6.645798 11 C s
Vector 139 Occ=0.000000D+00 E= 4.398453D-01
MO Center= 3.1D-01, -1.1D+00, -3.3D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 45.323326 4 C s 419 -37.490628 16 C s
338 35.922138 13 C s 393 -27.120368 15 C px
420 -27.060401 16 C px 43 -24.899467 2 C py
392 24.965628 15 C s 177 24.000011 7 C px
151 -23.750184 6 C py 258 -19.261965 10 C px
Vector 140 Occ=0.000000D+00 E= 4.436012D-01
MO Center= 1.0D+00, -3.0D-01, 2.7D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 18.095187 6 C py 176 -17.618856 7 C s
286 17.704163 11 C py 284 15.811154 11 C s
257 14.537028 10 C s 338 11.987018 13 C s
178 9.361275 7 C py 259 8.901810 10 C py
41 -8.560296 2 C s 419 -8.336868 16 C s
Vector 141 Occ=0.000000D+00 E= 4.470281D-01
MO Center= 1.7D-01, -1.1D+00, -1.1D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 23.885825 7 C s 257 -23.150833 10 C s
151 -16.944553 6 C py 286 -16.975040 11 C py
338 -16.141515 13 C s 178 -14.503605 7 C py
419 12.703737 16 C s 259 -12.244939 10 C py
41 12.059915 2 C s 43 11.783296 2 C py
Vector 142 Occ=0.000000D+00 E= 4.542853D-01
MO Center= -7.3D-01, 3.2D-01, -3.0D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 26.896810 4 C s 338 23.005897 13 C s
419 -22.694588 16 C s 420 -22.228586 16 C px
393 -20.914172 15 C px 394 -16.202869 15 C py
69 -15.228303 3 C px 340 -15.160703 13 C py
43 -15.082323 2 C py 446 -15.133123 17 C s
Vector 143 Occ=0.000000D+00 E= 4.580379D-01
MO Center= 3.8D-01, -6.9D-01, -6.4D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 12.760705 8 C py 95 -8.629505 4 C s
177 8.404077 7 C px 446 8.363533 17 C s
14 8.136613 1 O s 257 8.069874 10 C s
151 7.800969 6 C py 176 -7.832090 7 C s
339 -6.728200 13 C px 43 6.450964 2 C py
Vector 144 Occ=0.000000D+00 E= 4.643310D-01
MO Center= -9.7D-01, -9.1D-01, 1.5D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 14.358658 7 C py 259 13.772441 10 C py
392 13.226734 15 C s 95 11.975195 4 C s
473 11.765184 18 O s 43 -9.907206 2 C py
149 -9.805942 6 C s 176 -8.928529 7 C s
286 8.782857 11 C py 177 8.736309 7 C px
Vector 145 Occ=0.000000D+00 E= 4.767009D-01
MO Center= 8.4D-01, -6.8D-01, -5.7D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.549930 3 C s 96 9.829311 4 C px
122 -9.172889 5 C s 259 9.213928 10 C py
392 7.576219 15 C s 286 -7.288251 11 C py
340 7.154422 13 C py 285 -6.556852 11 C px
284 -6.476170 11 C s 124 -6.265699 5 C py
Vector 146 Occ=0.000000D+00 E= 4.791047D-01
MO Center= 2.7D+00, -1.3D+00, 4.4D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 8.420370 11 C pz 341 -8.111977 13 C pz
260 -5.054792 10 C pz 395 3.762129 15 C pz
368 3.015801 14 O pz 449 3.023485 17 C pz
422 -2.433693 16 C pz 314 -2.259018 12 O pz
125 0.678466 5 C pz 152 -0.645720 6 C pz
Vector 147 Occ=0.000000D+00 E= 4.828063D-01
MO Center= 1.0D-01, -1.9D-02, -5.6D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 5.153204 17 C px 393 4.860630 15 C px
178 4.400010 7 C py 285 4.000468 11 C px
394 -3.871204 15 C py 530 -3.669275 23 H s
97 3.597024 4 C py 258 -3.381558 10 C px
96 3.340402 4 C px 205 -3.247847 8 C py
Vector 148 Occ=0.000000D+00 E= 4.965432D-01
MO Center= 8.0D-01, -1.2D-01, -7.2D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 -9.793276 10 C py 122 9.321473 5 C s
150 -8.139513 6 C px 178 -7.860019 7 C py
123 7.473140 5 C px 68 -6.948571 3 C s
394 -6.734869 15 C py 96 -6.549995 4 C px
530 -5.438655 23 H s 284 5.314327 11 C s
Vector 149 Occ=0.000000D+00 E= 5.009178D-01
MO Center= 1.9D-01, -8.8D-01, 1.8D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 12.691571 10 C px 421 11.171008 16 C py
285 -10.420567 11 C px 95 9.917292 4 C s
204 -9.475881 8 C px 177 9.424480 7 C px
392 8.102630 15 C s 340 7.979733 13 C py
311 -7.573856 12 O s 339 7.207089 13 C px
Vector 150 Occ=0.000000D+00 E= 5.066586D-01
MO Center= 1.8D-01, 1.2D+00, -1.4D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 -12.533343 8 C py 176 11.985367 7 C s
95 10.784202 4 C s 257 -10.617720 10 C s
258 10.102098 10 C px 177 -9.937242 7 C px
419 8.449640 16 C s 122 7.641838 5 C s
42 7.444878 2 C px 68 -7.245174 3 C s
Vector 151 Occ=0.000000D+00 E= 5.145166D-01
MO Center= -2.6D-01, -4.8D-01, -1.8D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 21.439228 4 C s 149 -21.492888 6 C s
68 16.470849 3 C s 122 -16.468488 5 C s
392 16.105067 15 C s 340 15.150042 13 C py
284 -13.662667 11 C s 97 -13.170173 4 C py
394 13.109949 15 C py 419 12.627904 16 C s
Vector 152 Occ=0.000000D+00 E= 5.255290D-01
MO Center= -2.2D-01, -2.4D-01, -1.5D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 29.287708 8 C py 257 23.392542 10 C s
176 -22.990143 7 C s 446 20.229489 17 C s
151 19.543410 6 C py 286 16.668747 11 C py
41 -15.922969 2 C s 68 14.197193 3 C s
258 -13.782942 10 C px 420 12.722795 16 C px
Vector 153 Occ=0.000000D+00 E= 5.350797D-01
MO Center= 1.5D-01, -4.2D-01, -1.6D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 31.794729 8 C py 176 -21.308305 7 C s
419 -21.151647 16 C s 257 20.692768 10 C s
68 17.550921 3 C s 338 16.516088 13 C s
446 15.755993 17 C s 177 14.009973 7 C px
41 -13.382341 2 C s 258 -13.014072 10 C px
Vector 154 Occ=0.000000D+00 E= 5.464592D-01
MO Center= -6.0D-01, 3.8D-01, -7.8D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 22.255225 8 C py 446 15.931816 17 C s
257 13.958452 10 C s 176 -12.096453 7 C s
41 -11.579832 2 C s 151 11.625270 6 C py
393 9.611262 15 C px 178 -8.725418 7 C py
259 -8.198337 10 C py 420 7.440240 16 C px
Vector 155 Occ=0.000000D+00 E= 5.521443D-01
MO Center= -4.8D-01, -7.4D-01, -3.3D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 14.297986 8 C py 95 -12.916536 4 C s
446 9.691399 17 C s 176 -9.578825 7 C s
284 9.464890 11 C s 392 -9.226617 15 C s
257 8.735591 10 C s 447 -7.530492 17 C px
419 -7.141342 16 C s 420 6.562133 16 C px
Vector 156 Occ=0.000000D+00 E= 5.646184D-01
MO Center= -5.1D-01, -3.2D-01, -6.7D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 13.140523 4 C s 177 11.109069 7 C px
205 11.024444 8 C py 68 9.663831 3 C s
258 -9.490938 10 C px 122 -8.058034 5 C s
41 -6.688474 2 C s 149 -6.621544 6 C s
257 6.284824 10 C s 392 6.302365 15 C s
Vector 157 Occ=0.000000D+00 E= 5.760246D-01
MO Center= 1.6D-01, 1.0D-01, -2.1D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 -11.857488 15 C s 205 10.958851 8 C py
284 8.986230 11 C s 446 8.671340 17 C s
151 8.571388 6 C py 95 -7.754693 4 C s
97 7.773669 4 C py 70 -7.377787 3 C py
176 -7.371360 7 C s 41 -6.454802 2 C s
Vector 158 Occ=0.000000D+00 E= 5.845224D-01
MO Center= -4.3D-01, -8.4D-01, -4.2D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 18.435808 4 C s 43 -13.793363 2 C py
419 -12.267818 16 C s 338 12.023259 13 C s
393 -10.815007 15 C px 151 -10.567503 6 C py
420 -10.521665 16 C px 340 -10.425640 13 C py
69 -9.635101 3 C px 203 -9.281489 8 C s
Vector 159 Occ=0.000000D+00 E= 5.908469D-01
MO Center= 6.2D-01, 3.2D+00, -1.4D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 2.096739 6 C pz 44 1.789277 2 C pz
71 -1.327482 3 C pz 125 -1.257243 5 C pz
179 -1.218909 7 C pz 206 -0.771278 8 C pz
341 -0.772502 13 C pz 314 -0.619178 12 O pz
17 -0.434263 1 O pz 94 0.428830 4 C pz
Vector 160 Occ=0.000000D+00 E= 5.955024D-01
MO Center= 1.0D+00, 1.0D-01, 1.2D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 14.879622 11 C py 284 10.550532 11 C s
258 8.407797 10 C px 176 -8.211027 7 C s
340 -8.102722 13 C py 365 7.368722 14 O s
446 7.176784 17 C s 257 6.955789 10 C s
177 -6.554222 7 C px 69 -6.302690 3 C px
Vector 161 Occ=0.000000D+00 E= 6.137356D-01
MO Center= 3.9D-01, 2.6D+00, -6.3D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 8.453335 11 C py 258 8.187330 10 C px
178 7.939604 7 C py 284 6.456512 11 C s
177 -6.214257 7 C px 257 6.233347 10 C s
176 -5.703513 7 C s 313 5.599898 12 O py
42 5.559663 2 C px 285 -5.244270 11 C px
Vector 162 Occ=0.000000D+00 E= 6.164235D-01
MO Center= -1.2D-01, -8.7D-01, -8.7D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 16.527102 4 C s 205 -15.612352 8 C py
257 -14.131365 10 C s 151 -13.638610 6 C py
446 -12.796956 17 C s 68 -11.212954 3 C s
176 10.705394 7 C s 420 -10.047179 16 C px
230 8.987902 9 O s 448 8.854809 17 C py
Vector 163 Occ=0.000000D+00 E= 6.237959D-01
MO Center= 3.6D-02, 2.7D+00, 7.7D-04, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.028840 8 C pz 152 -0.882755 6 C pz
67 0.874589 3 C pz 287 0.834739 11 C pz
260 -0.743358 10 C pz 94 0.640124 4 C pz
125 0.635661 5 C pz 63 -0.571470 3 C pz
40 0.483740 2 C pz 98 -0.443956 4 C pz
Vector 164 Occ=0.000000D+00 E= 6.350885D-01
MO Center= 7.1D-02, 2.1D-01, -1.4D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.900128 10 C pz 449 -1.822965 17 C pz
287 -1.407333 11 C pz 44 -0.975945 2 C pz
422 0.834461 16 C pz 148 -0.790782 6 C pz
314 0.613454 12 O pz 283 -0.591949 11 C pz
179 0.579870 7 C pz 341 0.558893 13 C pz
Vector 165 Occ=0.000000D+00 E= 6.383851D-01
MO Center= 5.3D-01, 1.2D+00, 1.4D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 9.373441 6 C py 340 8.539880 13 C py
69 6.893520 3 C px 393 6.652443 15 C px
43 5.869865 2 C py 448 -5.627840 17 C py
42 -5.427144 2 C px 95 -4.947247 4 C s
420 4.949563 16 C px 96 4.595037 4 C px
Vector 166 Occ=0.000000D+00 E= 6.417801D-01
MO Center= 3.9D-01, -1.4D+00, 2.7D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.234883 8 C pz 422 1.130384 16 C pz
449 -1.127979 17 C pz 71 0.701799 3 C pz
98 -0.559733 4 C pz 68 -0.536625 3 C s
341 -0.506242 13 C pz 418 -0.501716 16 C pz
121 0.490257 5 C pz 44 -0.486296 2 C pz
Vector 167 Occ=0.000000D+00 E= 6.420278D-01
MO Center= 3.1D-01, 1.3D+00, -1.1D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.628404 3 C s 419 -13.994100 16 C s
122 -12.794890 5 C s 177 12.463231 7 C px
257 11.301572 10 C s 338 10.934203 13 C s
258 -10.102721 10 C px 176 -10.044746 7 C s
205 8.563706 8 C py 178 7.966165 7 C py
Vector 168 Occ=0.000000D+00 E= 6.485894D-01
MO Center= 8.0D-01, -1.9D+00, -1.6D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 9.036375 10 C px 177 -8.174117 7 C px
393 -8.169329 15 C px 68 -7.863640 3 C s
340 -7.735839 13 C py 205 -7.561284 8 C py
122 6.866288 5 C s 151 -6.515162 6 C py
446 -6.251650 17 C s 257 -5.765534 10 C s
Vector 169 Occ=0.000000D+00 E= 6.508761D-01
MO Center= 5.4D-01, 1.1D+00, 3.6D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.659903 3 C pz 179 1.613424 7 C pz
287 1.594928 11 C pz 44 -1.410810 2 C pz
98 -1.228413 4 C pz 260 -1.198400 10 C pz
152 -1.173973 6 C pz 422 -0.865378 16 C pz
449 0.862855 17 C pz 67 -0.812610 3 C pz
Vector 170 Occ=0.000000D+00 E= 6.519437D-01
MO Center= -1.1D+00, 2.8D+00, -2.4D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 30.699617 4 C s 69 -19.673513 3 C px
68 -16.684834 3 C s 122 14.594986 5 C s
149 -13.475719 6 C s 96 -12.777795 4 C px
258 11.896376 10 C px 43 -11.227579 2 C py
41 -10.852685 2 C s 489 -9.378012 19 H s
Vector 171 Occ=0.000000D+00 E= 6.701893D-01
MO Center= 1.5D-01, -1.7D+00, 1.1D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.905039 7 C pz 206 -1.705201 8 C pz
152 -1.220863 6 C pz 287 1.030254 11 C pz
418 -0.895115 16 C pz 341 -0.820178 13 C pz
71 0.764729 3 C pz 98 -0.712948 4 C pz
67 -0.683671 3 C pz 44 -0.625032 2 C pz
Vector 172 Occ=0.000000D+00 E= 6.767827D-01
MO Center= -1.1D+00, -8.4D-01, -5.8D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -25.109396 16 C s 338 23.422824 13 C s
95 18.211215 4 C s 420 -15.480634 16 C px
176 -15.346438 7 C s 43 -13.742399 2 C py
392 13.585786 15 C s 393 -12.505987 15 C px
258 -12.432312 10 C px 68 11.298070 3 C s
Vector 173 Occ=0.000000D+00 E= 6.837852D-01
MO Center= 6.2D-01, 1.3D+00, 1.6D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 10.884536 11 C s 338 10.574976 13 C s
122 9.288241 5 C s 96 -9.075877 4 C px
419 -8.767741 16 C s 68 -8.343806 3 C s
340 -8.061297 13 C py 151 7.929059 6 C py
392 -7.794294 15 C s 41 -6.989731 2 C s
Vector 174 Occ=0.000000D+00 E= 6.919886D-01
MO Center= 6.4D-02, -1.7D+00, -8.4D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 22.761850 4 C s 68 -17.589445 3 C s
122 15.036838 5 C s 257 -15.056357 10 C s
176 13.308489 7 C s 448 12.763265 17 C py
205 -12.053075 8 C py 96 -11.123904 4 C px
420 -10.566809 16 C px 258 9.942361 10 C px
Vector 175 Occ=0.000000D+00 E= 7.006195D-01
MO Center= 6.5D-01, 2.0D+00, 2.8D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 1.748938 4 C pz 125 -1.680152 5 C pz
94 -1.491826 4 C pz 121 1.438078 5 C pz
260 1.389710 10 C pz 71 -0.863031 3 C pz
449 -0.850682 17 C pz 395 -0.771784 15 C pz
422 0.741547 16 C pz 206 -0.634990 8 C pz
Vector 176 Occ=0.000000D+00 E= 7.023932D-01
MO Center= 8.2D-02, -3.6D-01, -3.6D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 18.942310 6 C py 286 17.720471 11 C py
257 15.241173 10 C s 176 -15.085424 7 C s
446 12.220629 17 C s 41 -12.002958 2 C s
205 11.134519 8 C py 420 7.898823 16 C px
149 -7.458562 6 C s 394 7.373997 15 C py
Vector 177 Occ=0.000000D+00 E= 7.057534D-01
MO Center= -2.6D-01, -4.2D-01, 6.6D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 11.086290 11 C py 420 8.655587 16 C px
419 8.166169 16 C s 338 -7.421265 13 C s
446 7.383393 17 C s 151 7.216797 6 C py
392 -7.214724 15 C s 549 5.849118 25 H s
258 5.428571 10 C px 177 -5.331939 7 C px
Vector 178 Occ=0.000000D+00 E= 7.130162D-01
MO Center= -3.1D-01, 1.1D+00, -2.5D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 6.153096 7 C pz 152 -3.047202 6 C pz
44 -2.787819 2 C pz 206 -2.423488 8 C pz
287 -1.912924 11 C pz 125 1.722627 5 C pz
341 1.528791 13 C pz 98 -1.345817 4 C pz
71 1.216166 3 C pz 40 -1.086429 2 C pz
Vector 179 Occ=0.000000D+00 E= 7.183547D-01
MO Center= 2.1D-03, -1.6D-01, 3.0D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.457337 7 C pz 152 -2.020454 6 C pz
206 -1.510742 8 C pz 395 1.334551 15 C pz
341 -1.156807 13 C pz 67 1.069016 3 C pz
40 -1.062976 2 C pz 391 -1.067483 15 C pz
422 -0.869903 16 C pz 260 0.865521 10 C pz
Vector 180 Occ=0.000000D+00 E= 7.229465D-01
MO Center= 2.4D-01, -6.5D-01, -1.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 3.795705 10 C pz 287 -2.626662 11 C pz
395 -2.263458 15 C pz 449 -2.143231 17 C pz
422 2.108755 16 C pz 341 1.895823 13 C pz
44 1.511659 2 C pz 71 -1.150088 3 C pz
391 1.109361 15 C pz 206 -1.098391 8 C pz
Vector 181 Occ=0.000000D+00 E= 7.253401D-01
MO Center= -7.5D-01, 5.2D-01, 2.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -17.638082 11 C py 149 17.129270 6 C s
257 -14.522439 10 C s 176 14.015754 7 C s
95 -13.064153 4 C s 151 -12.160277 6 C py
41 11.696395 2 C s 43 10.757237 2 C py
446 -8.690174 17 C s 392 -8.500543 15 C s
Vector 182 Occ=0.000000D+00 E= 7.295794D-01
MO Center= -5.6D-01, 4.4D-01, -2.0D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 11.430931 7 C s 257 -10.375153 10 C s
41 7.982546 2 C s 338 -8.005134 13 C s
43 7.532805 2 C py 149 7.517244 6 C s
419 7.430944 16 C s 95 -7.283571 4 C s
151 -6.944194 6 C py 69 6.891885 3 C px
Vector 183 Occ=0.000000D+00 E= 7.414439D-01
MO Center= 4.1D-02, 7.0D-01, 2.4D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 13.486079 7 C s 286 -13.123230 11 C py
257 -12.035041 10 C s 178 -7.230401 7 C py
446 -7.024801 17 C s 205 -6.917424 8 C py
151 -6.528638 6 C py 95 6.404589 4 C s
258 6.160115 10 C px 68 -6.086061 3 C s
Vector 184 Occ=0.000000D+00 E= 7.438016D-01
MO Center= 3.2D-01, -3.8D-01, 1.3D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 15.387895 6 C py 286 12.596120 11 C py
446 12.525393 17 C s 257 10.827648 10 C s
205 9.356348 8 C py 394 9.233287 15 C py
420 9.201422 16 C px 393 9.074719 15 C px
419 8.166480 16 C s 176 -8.000026 7 C s
Vector 185 Occ=0.000000D+00 E= 7.445117D-01
MO Center= -3.3D-01, 3.5D-01, -1.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 6.225257 10 C pz 287 -3.829617 11 C pz
449 -2.699528 17 C pz 206 -2.476202 8 C pz
341 1.800428 13 C pz 125 1.718493 5 C pz
179 1.627482 7 C pz 98 -1.533725 4 C pz
152 -1.419519 6 C pz 71 1.153931 3 C pz
Vector 186 Occ=0.000000D+00 E= 7.592774D-01
MO Center= -1.8D-01, 2.9D-01, 8.2D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 11.486865 13 C s 419 -10.215661 16 C s
284 9.726782 11 C s 176 -8.654832 7 C s
69 -8.078532 3 C px 340 -7.952299 13 C py
286 7.203165 11 C py 124 6.839310 5 C py
393 -6.834841 15 C px 41 -6.238321 2 C s
Vector 187 Occ=0.000000D+00 E= 7.614478D-01
MO Center= -4.7D-02, -1.1D-01, -5.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 2.187234 11 C pz 152 -1.710640 6 C pz
341 -1.339007 13 C pz 175 1.054342 7 C pz
44 0.987125 2 C pz 148 0.972206 6 C pz
422 -0.912609 16 C pz 40 -0.818732 2 C pz
125 0.799881 5 C pz 395 0.798747 15 C pz
Vector 188 Occ=0.000000D+00 E= 7.680986D-01
MO Center= 2.0D-01, -2.8D-01, 1.3D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 15.711955 4 C s 151 14.028623 6 C py
149 -13.745687 6 C s 41 -12.790428 2 C s
257 12.207619 10 C s 286 12.206198 11 C py
176 -11.948407 7 C s 205 9.141688 8 C py
177 8.033001 7 C px 446 7.919279 17 C s
Vector 189 Occ=0.000000D+00 E= 7.686264D-01
MO Center= -7.0D-02, -8.0D-01, 1.2D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 1.693013 11 C pz 445 1.376100 17 C pz
152 -1.038584 6 C pz 341 -0.990239 13 C pz
283 -0.901971 11 C pz 418 -0.854839 16 C pz
449 -0.818906 17 C pz 256 -0.803326 10 C pz
44 0.799142 2 C pz 422 0.710056 16 C pz
Vector 190 Occ=0.000000D+00 E= 7.750435D-01
MO Center= -1.4D-01, -7.9D-01, 4.2D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.527415 7 C pz 152 -2.191049 6 C pz
44 -2.059399 2 C pz 202 -1.356627 8 C pz
422 1.228873 16 C pz 337 -1.200543 13 C pz
395 -1.134128 15 C pz 287 1.127959 11 C pz
71 1.112085 3 C pz 260 -1.092872 10 C pz
Vector 191 Occ=0.000000D+00 E= 7.804877D-01
MO Center= 9.6D-02, 1.0D+00, -2.4D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 19.378408 7 C s 151 -17.288685 6 C py
257 -16.514604 10 C s 338 -14.909735 13 C s
419 13.236289 16 C s 284 -12.412923 11 C s
41 12.073000 2 C s 205 -11.967110 8 C py
286 -11.649617 11 C py 97 -11.232682 4 C py
Vector 192 Occ=0.000000D+00 E= 7.831486D-01
MO Center= 3.7D-01, -5.0D-01, 3.6D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.599666 7 C pz 152 -2.165632 6 C pz
287 1.814442 11 C pz 206 -1.572303 8 C pz
337 -1.525566 13 C pz 449 1.244221 17 C pz
260 -1.093002 10 C pz 40 -0.938754 2 C pz
202 0.780869 8 C pz 391 0.763853 15 C pz
Vector 193 Occ=0.000000D+00 E= 7.964630D-01
MO Center= -2.8D-01, 1.5D+00, -2.9D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 30.196744 4 C s 392 19.277723 15 C s
149 -17.853115 6 C s 43 -14.985496 2 C py
69 -11.078471 3 C px 178 10.535478 7 C py
203 -10.179271 8 C s 177 9.539767 7 C px
41 -8.902448 2 C s 286 8.501976 11 C py
Vector 194 Occ=0.000000D+00 E= 8.018256D-01
MO Center= 6.2D-01, 1.7D+00, 4.2D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -1.676746 11 C pz 260 1.599768 10 C pz
449 -1.400157 17 C pz 341 1.331420 13 C pz
422 1.143862 16 C pz 395 -1.034637 15 C pz
179 -0.838858 7 C pz 283 0.815839 11 C pz
445 0.791261 17 C pz 67 -0.682924 3 C pz
Vector 195 Occ=0.000000D+00 E= 8.084575D-01
MO Center= 1.8D-01, -1.8D+00, 5.2D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 11.592231 10 C s 122 -11.478271 5 C s
421 -11.456060 16 C py 68 11.300164 3 C s
394 11.226800 15 C py 446 11.115074 17 C s
205 10.407479 8 C py 95 -9.878068 4 C s
96 9.904611 4 C px 393 8.927985 15 C px
Vector 196 Occ=0.000000D+00 E= 8.185880D-01
MO Center= 8.5D-02, -5.1D-01, 1.4D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 3.561988 10 C pz 449 -2.436381 17 C pz
287 -2.421835 11 C pz 179 -1.963112 7 C pz
152 1.729222 6 C pz 256 -1.461218 10 C pz
422 1.126141 16 C pz 341 0.896328 13 C pz
148 -0.873493 6 C pz 125 -0.784073 5 C pz
Vector 197 Occ=0.000000D+00 E= 8.303314D-01
MO Center= 9.5D-02, 4.2D-01, 3.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -5.248190 11 C pz 260 5.207384 10 C pz
152 4.772384 6 C pz 179 -4.510505 7 C pz
44 2.504073 2 C pz 341 2.459775 13 C pz
125 -2.260928 5 C pz 449 -1.917200 17 C pz
175 1.884428 7 C pz 148 -1.562348 6 C pz
Vector 198 Occ=0.000000D+00 E= 8.337899D-01
MO Center= 3.7D-01, 2.1D+00, 1.5D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 38.980575 4 C s 149 -18.293947 6 C s
392 15.874027 15 C s 43 -13.312367 2 C py
203 -12.940845 8 C s 96 -12.841547 4 C px
97 -12.352885 4 C py 448 11.900947 17 C py
41 -10.057861 2 C s 69 -9.876649 3 C px
Vector 199 Occ=0.000000D+00 E= 8.440878D-01
MO Center= -8.5D-01, 2.8D-01, 1.0D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.225025 7 C pz 445 0.995861 17 C pz
179 -0.990290 7 C pz 44 0.790622 2 C pz
283 0.759730 11 C pz 40 -0.739024 2 C pz
152 0.709675 6 C pz 449 -0.671226 17 C pz
422 0.665361 16 C pz 496 0.633454 19 H pz
Vector 200 Occ=0.000000D+00 E= 8.506746D-01
MO Center= 4.2D-01, 5.6D-02, -9.0D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 14.571708 4 C s 176 9.598032 7 C s
178 -9.274464 7 C py 419 9.229000 16 C s
257 -8.654360 10 C s 338 -8.160106 13 C s
258 7.409678 10 C px 97 -6.588471 4 C py
259 -6.409040 10 C py 284 -6.280497 11 C s
Vector 201 Occ=0.000000D+00 E= 8.572413D-01
MO Center= 9.5D-01, -1.8D+00, -3.6D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 12.786598 7 C s 419 12.187815 16 C s
338 -12.021647 13 C s 95 -11.148903 4 C s
257 -10.892178 10 C s 205 -10.090844 8 C py
41 9.411052 2 C s 258 8.926230 10 C px
43 8.643576 2 C py 177 -8.311711 7 C px
Vector 202 Occ=0.000000D+00 E= 8.658160D-01
MO Center= -3.1D-01, 1.1D+00, 1.0D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 17.529752 4 C s 69 -7.754491 3 C px
448 7.737087 17 C py 43 -6.709504 2 C py
123 -6.694928 5 C px 420 -6.346909 16 C px
64 5.858036 3 C s 177 -5.781499 7 C px
257 -5.698856 10 C s 91 -5.565475 4 C s
Vector 203 Occ=0.000000D+00 E= 8.666469D-01
MO Center= 3.6D-01, -8.6D-01, 2.2D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.458557 7 C pz 314 1.327592 12 O pz
148 -1.318723 6 C pz 283 -1.240063 11 C pz
206 -1.231413 8 C pz 256 1.035704 10 C pz
260 0.942120 10 C pz 175 0.937244 7 C pz
287 -0.842452 11 C pz 152 -0.732452 6 C pz
Vector 204 Occ=0.000000D+00 E= 8.711907D-01
MO Center= 2.9D-01, 1.5D+00, -2.9D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 6.593630 4 C s 68 5.516429 3 C s
421 -5.026191 16 C py 123 4.652559 5 C px
257 4.083349 10 C s 65 -3.877050 3 C px
178 3.537324 7 C py 39 -3.482898 2 C py
14 3.441703 1 O s 174 -3.408830 7 C py
Vector 205 Occ=0.000000D+00 E= 8.765693D-01
MO Center= 8.5D-01, -2.2D+00, 3.9D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 15.074666 6 C s 286 -13.391895 11 C py
95 -11.205442 4 C s 394 -10.529092 15 C py
176 9.888658 7 C s 259 -9.665656 10 C py
392 -9.708409 15 C s 122 8.806830 5 C s
257 -8.330658 10 C s 68 -7.396019 3 C s
Vector 206 Occ=0.000000D+00 E= 8.826106D-01
MO Center= 1.1D-03, 2.4D+00, -7.7D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -9.265992 3 C s 64 8.914432 3 C s
151 8.529312 6 C py 69 -8.168174 3 C px
205 -8.009797 8 C py 122 7.763736 5 C s
95 6.448665 4 C s 70 5.864516 3 C py
286 5.850704 11 C py 92 4.900950 4 C px
Vector 207 Occ=0.000000D+00 E= 8.921038D-01
MO Center= -2.9D-01, 3.0D-02, 5.6D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -0.774496 3 C pz 148 -0.735430 6 C pz
40 0.726672 2 C pz 121 0.667718 5 C pz
337 -0.626460 13 C pz 418 0.613279 16 C pz
283 0.594892 11 C pz 125 -0.555458 5 C pz
152 0.534288 6 C pz 445 -0.454873 17 C pz
Vector 208 Occ=0.000000D+00 E= 8.964100D-01
MO Center= 2.0D-01, -2.0D-01, 2.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 6.955711 15 C s 151 -5.059511 6 C py
415 -4.922848 16 C s 118 4.882365 5 C s
70 -4.541850 3 C py 205 4.484345 8 C py
258 -4.086511 10 C px 259 -3.627509 10 C py
123 3.244287 5 C px 286 -3.114557 11 C py
Vector 209 Occ=0.000000D+00 E= 9.071197D-01
MO Center= 2.5D-02, -3.6D-01, 6.7D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 15.223580 13 C s 419 -15.247888 16 C s
176 -10.865778 7 C s 393 -9.403765 15 C px
340 -7.445794 13 C py 43 -7.169502 2 C py
284 6.782096 11 C s 257 6.678407 10 C s
41 -6.562183 2 C s 259 5.861694 10 C py
Vector 210 Occ=0.000000D+00 E= 9.141300D-01
MO Center= 8.3D-02, -3.8D-01, -6.0D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 9.147862 11 C py 284 6.791554 11 C s
68 -6.753068 3 C s 151 5.900760 6 C py
69 -5.650319 3 C px 122 5.114622 5 C s
392 -5.083977 15 C s 96 -4.747664 4 C px
177 -4.709446 7 C px 124 4.592310 5 C py
Vector 211 Occ=0.000000D+00 E= 9.163495D-01
MO Center= 2.4D-01, 2.2D-01, 6.7D-04, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 1.744309 10 C pz 283 -1.651993 11 C pz
148 -1.200945 6 C pz 337 1.130165 13 C pz
202 -1.017216 8 C pz 175 0.906682 7 C pz
121 0.796291 5 C pz 391 -0.741410 15 C pz
179 0.687487 7 C pz 445 -0.659414 17 C pz
Vector 212 Occ=0.000000D+00 E= 9.191616D-01
MO Center= 7.1D-01, -1.9D-02, 1.7D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 23.381476 4 C s 392 12.737558 15 C s
118 9.806815 5 C s 151 -9.744431 6 C py
149 -9.022690 6 C s 420 -8.634843 16 C px
43 -7.715031 2 C py 177 7.681411 7 C px
203 -7.349192 8 C s 284 -7.055301 11 C s
Vector 213 Occ=0.000000D+00 E= 9.242447D-01
MO Center= 4.9D-01, 1.1D+00, -2.4D-04, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 13.657208 8 C py 68 8.308912 3 C s
177 8.258347 7 C px 259 -7.812323 10 C py
258 -6.273896 10 C px 122 -6.082115 5 C s
446 5.980925 17 C s 178 -5.145227 7 C py
173 4.944488 7 C px 145 -4.546278 6 C s
Vector 214 Occ=0.000000D+00 E= 9.324168D-01
MO Center= -6.2D-01, 8.1D-01, -2.2D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.708580 8 C pz 256 -1.693045 10 C pz
283 1.554317 11 C pz 175 -1.063572 7 C pz
94 -0.850405 4 C pz 314 -0.841897 12 O pz
67 0.794168 3 C pz 152 0.685844 6 C pz
148 0.629772 6 C pz 233 -0.538105 9 O pz
Vector 215 Occ=0.000000D+00 E= 9.387726D-01
MO Center= 3.1D-02, -4.1D-01, 9.3D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 7.712747 6 C py 419 6.735592 16 C s
420 6.287368 16 C px 393 6.122925 15 C px
446 6.034162 17 C s 258 5.722791 10 C px
338 -5.597769 13 C s 199 5.491914 8 C s
95 -5.081138 4 C s 174 4.637644 7 C py
Vector 216 Occ=0.000000D+00 E= 9.445098D-01
MO Center= 5.6D-01, -2.1D-01, -5.7D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 27.770135 4 C s 151 -14.133154 6 C py
393 -12.334197 15 C px 420 -12.249239 16 C px
448 10.891952 17 C py 203 -9.748637 8 C s
43 -9.407739 2 C py 340 -9.250934 13 C py
69 -9.158311 3 C px 388 -8.854942 15 C s
Vector 217 Occ=0.000000D+00 E= 9.495139D-01
MO Center= 2.0D-01, 6.9D-01, -4.2D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.635785 2 C py 65 7.129600 3 C px
95 -7.099276 4 C s 43 6.837988 2 C py
147 -6.853081 6 C py 174 6.024117 7 C py
118 5.954719 5 C s 120 -5.671182 5 C py
442 5.366611 17 C s 149 5.100078 6 C s
Vector 218 Occ=0.000000D+00 E= 9.605900D-01
MO Center= 3.7D-01, -1.4D+00, 1.7D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 0.774708 10 C pz 418 -0.579041 16 C pz
175 0.513991 7 C pz 148 -0.503431 6 C pz
391 0.454072 15 C pz 256 -0.447979 10 C pz
287 -0.438330 11 C pz 294 -0.428564 11 C d -1
337 -0.426834 13 C pz 395 -0.421801 15 C pz
Vector 219 Occ=0.000000D+00 E= 9.638570D-01
MO Center= -1.3D-01, -1.1D+00, 3.7D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
418 -1.018995 16 C pz 391 0.983091 15 C pz
148 -0.666579 6 C pz 175 0.653794 7 C pz
202 -0.619341 8 C pz 152 0.604441 6 C pz
287 -0.576546 11 C pz 445 0.559449 17 C pz
40 -0.504728 2 C pz 67 0.478722 3 C pz
Vector 220 Occ=0.000000D+00 E= 9.700941D-01
MO Center= 4.5D-01, -2.7D-01, -1.3D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 10.255504 4 C s 392 8.265234 15 C s
43 -8.062945 2 C py 146 7.923440 6 C px
173 6.801372 7 C px 149 -6.495201 6 C s
178 6.093637 7 C py 199 5.769597 8 C s
64 5.002929 3 C s 336 5.014764 13 C py
Vector 221 Occ=0.000000D+00 E= 9.949700D-01
MO Center= 6.8D-01, -4.9D-01, -1.8D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 11.131062 11 C py 151 9.361140 6 C py
176 -8.471199 7 C s 257 7.933069 10 C s
178 7.139691 7 C py 259 6.502891 10 C py
284 6.376650 11 C s 95 -5.796230 4 C s
334 5.043125 13 C s 38 4.873577 2 C px
Vector 222 Occ=0.000000D+00 E= 9.976443D-01
MO Center= -7.2D-03, 8.9D-01, -9.5D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 11.174430 12 O s 199 -10.039490 8 C s
259 -7.064804 10 C py 388 6.937060 15 C s
177 -6.820720 7 C px 68 -6.423474 3 C s
95 6.178902 4 C s 282 -5.811708 11 C py
147 5.476118 6 C py 178 -5.455516 7 C py
Vector 223 Occ=0.000000D+00 E= 9.990252D-01
MO Center= 6.2D-01, 3.1D-01, 9.5D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 -1.102715 15 C pz 337 1.083498 13 C pz
418 0.985612 16 C pz 283 -0.864050 11 C pz
256 0.787490 10 C pz 445 -0.771987 17 C pz
121 -0.572564 5 C pz 148 0.563083 6 C pz
125 0.414455 5 C pz 161 -0.411019 6 C d 1
Vector 224 Occ=0.000000D+00 E= 1.000159D+00
MO Center= 2.2D-01, -1.7D+00, -2.6D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
444 8.849775 17 C py 419 8.636584 16 C s
338 -8.286517 13 C s 416 -7.946464 16 C px
259 -7.860090 10 C py 253 -7.299391 10 C s
178 -6.998742 7 C py 393 6.798852 15 C px
176 5.994624 7 C s 335 5.814067 13 C px
Vector 225 Occ=0.000000D+00 E= 1.013837D+00
MO Center= -5.3D-01, -8.4D-01, 1.9D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
444 -8.998717 17 C py 95 8.549540 4 C s
281 -7.512972 11 C px 334 6.732853 13 C s
286 6.672948 11 C py 473 -6.690617 18 O s
149 -6.536265 6 C s 254 -6.542303 10 C px
230 6.223547 9 O s 255 -5.974785 10 C py
Vector 226 Occ=0.000000D+00 E= 1.036105D+00
MO Center= 4.0D-02, 1.3D+00, -8.8D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 11.507899 6 C py 419 10.736195 16 C s
446 9.484100 17 C s 286 9.393482 11 C py
393 8.853550 15 C px 313 8.652468 12 O py
420 7.950304 16 C px 178 -7.705706 7 C py
392 -7.635177 15 C s 281 7.435392 11 C px
Vector 227 Occ=0.000000D+00 E= 1.039686D+00
MO Center= -4.0D-02, 1.2D+00, -1.3D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 8.304469 8 C py 311 -6.735647 12 O s
176 -5.896129 7 C s 419 -5.861721 16 C s
257 5.722890 10 C s 200 -5.602217 8 C px
14 5.319165 1 O s 68 5.018990 3 C s
338 5.027463 13 C s 230 -4.917919 9 O s
Vector 228 Occ=0.000000D+00 E= 1.052131D+00
MO Center= 9.0D-02, -8.3D-01, -6.8D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
443 -8.533258 17 C px 199 7.986021 8 C s
415 7.973285 16 C s 313 7.925819 12 O py
255 -7.769980 10 C py 258 7.722125 10 C px
473 -7.353462 18 O s 254 7.198980 10 C px
392 -6.219984 15 C s 284 5.641756 11 C s
Vector 229 Occ=0.000000D+00 E= 1.055527D+00
MO Center= 3.4D-01, -6.5D-01, 2.0D-04, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.258258 7 C pz 337 -1.024518 13 C pz
40 -0.942793 2 C pz 202 -0.856270 8 C pz
67 0.845841 3 C pz 283 0.676501 11 C pz
287 0.596056 11 C pz 148 -0.562104 6 C pz
391 0.550032 15 C pz 121 0.505095 5 C pz
Vector 230 Occ=0.000000D+00 E= 1.067748D+00
MO Center= -4.4D-01, -7.4D-02, 8.0D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 8.096188 4 C s 41 -7.559170 2 C s
14 7.032269 1 O s 172 -6.339202 7 C s
205 6.022396 8 C py 286 5.474567 11 C py
38 5.414512 2 C px 69 -5.335761 3 C px
311 -5.131579 12 O s 338 5.134013 13 C s
Vector 231 Occ=0.000000D+00 E= 1.083440D+00
MO Center= -2.3D-01, 9.4D-01, -2.9D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.336797 7 C pz 40 -1.131760 2 C pz
256 0.954299 10 C pz 445 -0.815418 17 C pz
202 -0.808293 8 C pz 67 0.764658 3 C pz
506 -0.751587 20 H pz 418 0.536567 16 C pz
546 -0.531313 24 H pz 44 -0.492964 2 C pz
Vector 232 Occ=0.000000D+00 E= 1.086561D+00
MO Center= -9.5D-02, -1.0D+00, -1.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.462051 3 C s 205 13.094358 8 C py
122 -10.971574 5 C s 95 -10.284700 4 C s
285 -10.330597 11 C px 96 8.835453 4 C px
420 7.347399 16 C px 257 7.306013 10 C s
69 7.126241 3 C px 150 6.105976 6 C px
Vector 233 Occ=0.000000D+00 E= 1.092385D+00
MO Center= 1.1D-02, 3.5D-01, 2.5D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 8.731459 6 C py 311 7.990383 12 O s
37 7.908482 2 C s 118 -7.595158 5 C s
338 -7.107188 13 C s 176 6.944490 7 C s
419 6.925040 16 C s 286 -6.645304 11 C py
200 -6.372275 8 C px 43 6.055953 2 C py
Vector 234 Occ=0.000000D+00 E= 1.098488D+00
MO Center= -1.3D-01, 3.3D-01, 2.3D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 8.753803 4 C s 151 -6.403905 6 C py
38 5.581400 2 C px 415 5.362964 16 C s
146 5.114976 6 C px 64 -4.952905 3 C s
392 4.860734 15 C s 280 -4.507032 11 C s
443 -4.493068 17 C px 311 -4.090453 12 O s
Vector 235 Occ=0.000000D+00 E= 1.113147D+00
MO Center= 6.4D-01, -7.2D-01, 4.1D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 12.138757 3 C s 336 -11.550519 13 C py
281 11.430938 11 C px 176 -9.544106 7 C s
254 9.362985 10 C px 388 -8.795772 15 C s
286 8.673011 11 C py 91 -8.379216 4 C s
415 8.409141 16 C s 257 8.198627 10 C s
Vector 236 Occ=0.000000D+00 E= 1.120766D+00
MO Center= 9.9D-01, 2.1D+00, -3.0D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.051117 5 C pz 94 -1.711215 4 C pz
148 -1.265975 6 C pz 256 -1.000590 10 C pz
526 -0.998927 22 H pz 67 0.983126 3 C pz
445 0.738800 17 C pz 506 -0.564785 20 H pz
105 0.521958 4 C d -1 98 0.495953 4 C pz
Vector 237 Occ=0.000000D+00 E= 1.130720D+00
MO Center= -1.9D-01, -1.7D-01, 3.6D-04, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.668822 3 C s 122 -10.223567 5 C s
177 8.768197 7 C px 257 8.034663 10 C s
205 7.630551 8 C py 176 -7.531568 7 C s
258 -7.263574 10 C px 282 -6.526973 11 C py
392 6.474708 15 C s 311 5.912243 12 O s
Vector 238 Occ=0.000000D+00 E= 1.132448D+00
MO Center= 2.3D-01, 1.3D+00, -4.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 1.332031 10 C pz 67 1.285702 3 C pz
94 -1.287598 4 C pz 152 -1.211989 6 C pz
283 -1.163616 11 C pz 179 1.110380 7 C pz
148 0.889690 6 C pz 175 -0.826398 7 C pz
287 0.584896 11 C pz 132 0.576386 5 C d -1
Vector 239 Occ=0.000000D+00 E= 1.139348D+00
MO Center= -3.6D-01, -7.7D-01, 1.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 10.558581 16 C s 258 10.232749 10 C px
338 -8.794643 13 C s 205 -8.371915 8 C py
68 -7.881816 3 C s 201 -6.942734 8 C py
177 -5.777554 7 C px 335 -5.620405 13 C px
149 -5.354153 6 C s 286 5.153976 11 C py
Vector 240 Occ=0.000000D+00 E= 1.146372D+00
MO Center= 4.2D-01, -6.6D-01, -9.5D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 11.040606 6 C py 257 10.785852 10 C s
415 -10.455293 16 C s 205 10.056833 8 C py
446 9.550706 17 C s 37 8.915714 2 C s
122 -8.784039 5 C s 64 -8.613454 3 C s
68 8.541858 3 C s 442 8.583530 17 C s
Vector 241 Occ=0.000000D+00 E= 1.160533D+00
MO Center= 5.9D-01, -2.1D-01, 7.1D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -2.084134 11 C pz 260 1.899895 10 C pz
418 1.462929 16 C pz 391 -1.399359 15 C pz
341 1.028616 13 C pz 148 -0.981172 6 C pz
94 -0.936037 4 C pz 314 0.918898 12 O pz
445 -0.914175 17 C pz 175 0.858435 7 C pz
Vector 242 Occ=0.000000D+00 E= 1.176995D+00
MO Center= 4.4D-01, 1.2D+00, 4.0D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 14.057510 5 C s 91 -12.849595 4 C s
64 12.159471 3 C s 281 -9.897883 11 C px
37 -9.367403 2 C s 334 8.780099 13 C s
253 -8.676430 10 C s 172 -7.665864 7 C s
286 -7.528224 11 C py 176 7.378675 7 C s
Vector 243 Occ=0.000000D+00 E= 1.191371D+00
MO Center= 1.8D-01, -3.2D-01, -3.7D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.896068 2 C pz 121 0.639375 5 C pz
67 -0.618359 3 C pz 445 -0.621262 17 C pz
256 0.616036 10 C pz 546 -0.615551 24 H pz
536 -0.602153 23 H pz 80 -0.515488 3 C d 1
506 0.510107 20 H pz 337 -0.500695 13 C pz
Vector 244 Occ=0.000000D+00 E= 1.197783D+00
MO Center= 2.3D-01, -1.2D+00, 1.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 13.181397 8 C py 68 10.114184 3 C s
257 10.041030 10 C s 176 -9.812207 7 C s
419 -9.563504 16 C s 281 -8.708336 11 C px
334 8.407810 13 C s 415 7.849850 16 C s
122 -7.789458 5 C s 253 -7.559907 10 C s
Vector 245 Occ=0.000000D+00 E= 1.207165D+00
MO Center= 3.9D-04, 2.5D-01, -4.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.182106 7 C pz 206 -1.555562 8 C pz
44 -1.401310 2 C pz 260 1.233710 10 C pz
148 -1.224859 6 C pz 175 1.074041 7 C pz
152 -0.918529 6 C pz 314 0.877516 12 O pz
13 -0.818795 1 O pz 202 -0.806509 8 C pz
Vector 246 Occ=0.000000D+00 E= 1.221290D+00
MO Center= -1.5D-01, 1.7D+00, 1.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 13.383454 7 C s 253 13.290342 10 C s
442 -8.870735 17 C s 257 7.567486 10 C s
176 -7.063016 7 C s 286 7.049725 11 C py
64 -6.914465 3 C s 199 -6.784930 8 C s
39 6.700881 2 C py 68 6.254933 3 C s
Vector 247 Occ=0.000000D+00 E= 1.228189D+00
MO Center= -7.6D-01, 1.4D+00, -4.3D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 28.486208 2 C s 172 -14.981025 7 C s
174 -11.970287 7 C py 255 10.576422 10 C py
442 9.685144 17 C s 64 -9.245310 3 C s
173 8.782898 7 C px 39 -7.783891 2 C py
176 -6.889190 7 C s 444 6.901738 17 C py
Vector 248 Occ=0.000000D+00 E= 1.232691D+00
MO Center= -3.0D-02, -4.5D-02, 2.0D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 2.002688 10 C pz 287 -1.546789 11 C pz
44 1.135075 2 C pz 283 -1.125318 11 C pz
256 1.075588 10 C pz 445 -1.054007 17 C pz
314 0.972629 12 O pz 418 0.944488 16 C pz
449 -0.932327 17 C pz 13 0.916049 1 O pz
Vector 249 Occ=0.000000D+00 E= 1.241178D+00
MO Center= -5.0D-01, 2.1D-01, 4.0D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 26.768052 6 C s 173 -16.284287 7 C px
280 16.229758 11 C s 118 -16.055866 5 C s
253 -15.162489 10 C s 172 -14.083547 7 C s
64 -13.939049 3 C s 91 11.715682 4 C s
415 -10.729604 16 C s 146 -10.253151 6 C px
Vector 250 Occ=0.000000D+00 E= 1.242168D+00
MO Center= -1.6D+00, 1.5D+00, -3.1D-04, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.638019 2 C pz 179 -2.367289 7 C pz
13 1.820029 1 O pz 17 -1.368830 1 O pz
175 1.167771 7 C pz 71 -1.145401 3 C pz
40 -0.971096 2 C pz 152 0.909403 6 C pz
148 -0.695139 6 C pz 9 -0.654197 1 O pz
Vector 251 Occ=0.000000D+00 E= 1.257438D+00
MO Center= -6.6D-01, -1.3D+00, -1.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 21.460101 7 C s 442 21.301597 17 C s
145 -17.839375 6 C s 91 -13.181052 4 C s
64 11.947775 3 C s 205 -11.679172 8 C py
176 11.484497 7 C s 415 -11.437991 16 C s
257 -11.158197 10 C s 118 11.012624 5 C s
Vector 252 Occ=0.000000D+00 E= 1.269210D+00
MO Center= -8.8D-01, 5.6D-01, -2.0D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 10.247442 8 C py 199 9.845328 8 C s
64 9.703494 3 C s 91 -9.590627 4 C s
257 8.945416 10 C s 176 -8.850671 7 C s
388 8.821752 15 C s 68 7.188377 3 C s
177 6.858631 7 C px 335 6.249075 13 C px
Vector 253 Occ=0.000000D+00 E= 1.269794D+00
MO Center= -2.1D+00, -2.4D+00, 3.1D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.120404 17 C pz 260 -2.776964 10 C pz
472 2.112100 18 O pz 476 -1.646472 18 O pz
422 -1.309314 16 C pz 44 -0.953533 2 C pz
179 0.957829 7 C pz 287 0.828900 11 C pz
468 -0.739893 18 O pz 256 0.635475 10 C pz
Vector 254 Occ=0.000000D+00 E= 1.277906D+00
MO Center= 1.6D-01, 5.8D-02, -4.0D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 23.171259 11 C s 91 -19.381963 4 C s
118 18.749460 5 C s 145 -18.795654 6 C s
334 -17.047654 13 C s 388 16.957676 15 C s
415 -16.484090 16 C s 254 -15.516180 10 C px
64 13.205877 3 C s 172 10.837221 7 C s
Vector 255 Occ=0.000000D+00 E= 1.288138D+00
MO Center= -9.3D-01, 6.3D-02, 6.6D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 21.591337 10 C s 201 13.948624 8 C py
172 -13.575942 7 C s 37 9.193259 2 C s
173 9.130229 7 C px 91 8.977843 4 C s
254 -8.769181 10 C px 64 -8.704487 3 C s
442 -7.919687 17 C s 257 -7.243651 10 C s
Vector 256 Occ=0.000000D+00 E= 1.289538D+00
MO Center= -3.7D-01, -1.7D-02, -4.2D-04, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.542231 8 C pz 229 1.540657 9 O pz
233 -1.383423 9 O pz 310 -1.351836 12 O pz
314 1.098714 12 O pz 152 -0.853471 6 C pz
287 -0.594294 11 C pz 215 -0.545850 8 C d 1
225 -0.484690 9 O pz 306 0.451718 12 O pz
Vector 257 Occ=0.000000D+00 E= 1.303282D+00
MO Center= -5.4D-02, 4.7D-01, 7.7D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 22.868948 10 C s 388 -13.769866 15 C s
91 -13.081245 4 C s 64 12.878002 3 C s
280 -11.679069 11 C s 442 -11.115432 17 C s
199 -9.770813 8 C s 415 9.779936 16 C s
334 9.106726 13 C s 172 7.881768 7 C s
Vector 258 Occ=0.000000D+00 E= 1.313254D+00
MO Center= 5.0D-01, -1.5D+00, -4.9D-04, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -1.681396 11 C pz 341 1.637558 13 C pz
260 1.597339 10 C pz 206 -1.148965 8 C pz
449 -1.086779 17 C pz 364 1.073452 14 O pz
179 1.050237 7 C pz 445 1.020023 17 C pz
368 -0.943703 14 O pz 350 0.878577 13 C d 1
Vector 259 Occ=0.000000D+00 E= 1.315947D+00
MO Center= -3.2D-01, 1.2D+00, 1.0D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 -14.136191 11 C s 172 13.453273 7 C s
39 10.016102 2 C py 254 9.798986 10 C px
91 -8.963854 4 C s 334 8.114634 13 C s
201 -7.314127 8 C py 253 7.257420 10 C s
388 -7.095705 15 C s 442 -6.983553 17 C s
Vector 260 Occ=0.000000D+00 E= 1.328470D+00
MO Center= 4.0D-01, -3.3D-01, 2.2D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 2.101908 8 C pz 179 -1.587660 7 C pz
341 1.538469 13 C pz 229 1.357980 9 O pz
310 1.292063 12 O pz 152 1.268118 6 C pz
233 -1.203065 9 O pz 364 1.112769 14 O pz
368 -1.047086 14 O pz 148 -0.956522 6 C pz
Vector 261 Occ=0.000000D+00 E= 1.338391D+00
MO Center= 6.3D-01, -1.3D+00, -4.4D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 -18.026897 16 C s 145 16.977447 6 C s
172 -17.013594 7 C s 118 -14.957318 5 C s
91 13.408013 4 C s 64 -11.661633 3 C s
37 10.898337 2 C s 280 10.477308 11 C s
442 7.982757 17 C s 443 7.477393 17 C px
Vector 262 Occ=0.000000D+00 E= 1.349384D+00
MO Center= 1.0D+00, -9.2D-01, 3.7D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 13.451553 2 C s 64 -12.923864 3 C s
174 -8.928973 7 C py 253 -8.870479 10 C s
145 8.814616 6 C s 335 8.244765 13 C px
38 7.564010 2 C px 388 7.395596 15 C s
280 6.880034 11 C s 201 -6.284918 8 C py
Vector 263 Occ=0.000000D+00 E= 1.356162D+00
MO Center= 4.0D-01, 2.1D+00, -3.5D-04, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.126029 7 C pz 132 -0.958091 5 C d -1
152 -0.895109 6 C pz 51 -0.868422 2 C d -1
78 -0.758438 3 C d -1 134 -0.712444 5 C d 1
107 -0.688146 4 C d 1 67 0.639653 3 C pz
53 0.563968 2 C d 1 188 -0.501775 7 C d 1
Vector 264 Occ=0.000000D+00 E= 1.367369D+00
MO Center= 2.0D-01, -6.0D-01, 1.4D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 1.073120 10 C pz 456 -0.822926 17 C d -1
202 -0.733312 8 C pz 260 -0.712418 10 C pz
348 -0.709717 13 C d -1 152 -0.621642 6 C pz
472 0.549339 18 O pz 134 -0.540986 5 C d 1
404 0.539433 15 C d 1 78 -0.531390 3 C d -1
Vector 265 Occ=0.000000D+00 E= 1.367622D+00
MO Center= 2.3D-01, -8.7D-01, -1.9D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -20.535002 15 C s 415 19.403513 16 C s
334 19.033214 13 C s 255 -15.671754 10 C py
442 -13.976676 17 C s 199 13.639481 8 C s
282 10.367861 11 C py 389 8.589101 15 C px
443 -8.483619 17 C px 416 8.288398 16 C px
Vector 266 Occ=0.000000D+00 E= 1.374228D+00
MO Center= 2.0D+00, -1.2D+00, 7.1D-04, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 3.104606 11 C pz 341 -3.089325 13 C pz
260 -2.020565 10 C pz 364 -1.600143 14 O pz
368 1.435674 14 O pz 395 1.419008 15 C pz
310 1.078159 12 O pz 314 -0.966367 12 O pz
449 0.879958 17 C pz 337 0.853867 13 C pz
Vector 267 Occ=0.000000D+00 E= 1.377841D+00
MO Center= 6.4D-02, 3.6D-01, -1.5D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 23.417695 10 C s 442 -18.857734 17 C s
37 15.845138 2 C s 255 -15.465745 10 C py
174 -14.740074 7 C py 64 -9.869228 3 C s
282 9.867553 11 C py 388 -9.872033 15 C s
444 -9.852244 17 C py 147 9.574981 6 C py
Vector 268 Occ=0.000000D+00 E= 1.383116D+00
MO Center= 4.6D-01, 9.5D-01, 8.1D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 18.736214 5 C s 199 18.746811 8 C s
174 18.557396 7 C py 37 -16.141608 2 C s
145 -12.726234 6 C s 147 -12.765123 6 C py
253 -11.108035 10 C s 64 9.878337 3 C s
91 -9.233932 4 C s 173 8.703399 7 C px
Vector 269 Occ=0.000000D+00 E= 1.390470D+00
MO Center= 5.5D-01, 4.3D-01, -6.2D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 11.928574 7 C s 442 11.298847 17 C s
146 8.321598 6 C px 91 8.007887 4 C s
280 -7.493438 11 C s 255 6.423245 10 C py
64 -5.591878 3 C s 118 -5.386067 5 C s
392 5.301522 15 C s 173 5.194886 7 C px
Vector 270 Occ=0.000000D+00 E= 1.405095D+00
MO Center= -4.1D-02, 8.4D-01, -4.2D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.755061 7 C pz 260 -1.453211 10 C pz
287 1.449147 11 C pz 152 -1.286337 6 C pz
175 -1.251238 7 C pz 449 0.999414 17 C pz
44 -0.990473 2 C pz 80 0.901928 3 C d 1
51 -0.819844 2 C d -1 161 0.715851 6 C d 1
Vector 271 Occ=0.000000D+00 E= 1.407457D+00
MO Center= 2.4D-02, 1.3D+00, 2.2D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 -14.094251 10 C py 199 13.986506 8 C s
172 -12.122512 7 C s 442 -10.617782 17 C s
64 10.562339 3 C s 145 -10.325422 6 C s
120 -8.517502 5 C py 39 -8.426945 2 C py
200 6.603585 8 C px 37 6.197881 2 C s
Vector 272 Occ=0.000000D+00 E= 1.410436D+00
MO Center= 4.0D-01, -3.4D-01, 2.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 1.061725 15 C d 1 431 0.875523 16 C d 1
186 -0.833838 7 C d -1 107 -0.821733 4 C d 1
267 -0.678820 10 C d -1 337 0.679464 13 C pz
40 0.644279 2 C pz 80 -0.544972 3 C d 1
445 -0.518843 17 C pz 152 0.428337 6 C pz
Vector 273 Occ=0.000000D+00 E= 1.411094D+00
MO Center= -1.8D-01, 5.8D-01, 5.2D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 9.723171 8 C s 253 -6.378608 10 C s
172 -6.304838 7 C s 200 5.709054 8 C px
255 -5.191134 10 C py 39 -4.755832 2 C py
68 4.757430 3 C s 120 4.762330 5 C py
65 -4.451299 3 C px 415 4.464115 16 C s
Vector 274 Occ=0.000000D+00 E= 1.418337D+00
MO Center= 1.7D-01, -2.0D+00, -2.1D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 -9.968083 5 C s 257 9.707052 10 C s
389 -9.342271 15 C px 37 9.286065 2 C s
176 -8.914029 7 C s 205 8.501338 8 C py
416 -8.361120 16 C px 145 8.159375 6 C s
68 7.692854 3 C s 174 -7.343995 7 C py
Vector 275 Occ=0.000000D+00 E= 1.426729D+00
MO Center= 3.0D-01, 2.4D-02, -6.2D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 14.231289 4 C s 149 -8.792688 6 C s
442 -8.038759 17 C s 392 6.457479 15 C s
415 5.709741 16 C s 43 -4.937088 2 C py
284 -4.869889 11 C s 334 -4.775205 13 C s
280 4.706069 11 C s 443 -4.468978 17 C px
Vector 276 Occ=0.000000D+00 E= 1.427456D+00
MO Center= -1.5D-01, 2.1D+00, 4.0D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 14.852543 8 C s 118 -11.261108 5 C s
95 9.541803 4 C s 174 9.412163 7 C py
39 9.108628 2 C py 68 -8.968494 3 C s
96 -7.046365 4 C px 200 6.980193 8 C px
254 6.780243 10 C px 65 6.736686 3 C px
Vector 277 Occ=0.000000D+00 E= 1.444582D+00
MO Center= 8.6D-01, 3.8D-01, -2.1D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -9.430238 5 C s 118 9.130858 5 C s
149 -8.812303 6 C s 392 8.662642 15 C s
91 -8.538767 4 C s 68 7.949649 3 C s
340 6.906731 13 C py 97 -6.136606 4 C py
95 6.018306 4 C s 284 -5.900429 11 C s
Vector 278 Occ=0.000000D+00 E= 1.459435D+00
MO Center= 3.4D-01, 1.1D+00, -4.5D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.014076 3 C d -1 256 0.970782 10 C pz
105 -0.880565 4 C d -1 310 -0.713757 12 O pz
296 -0.678908 11 C d 1 456 -0.626546 17 C d -1
132 -0.621375 5 C d -1 159 -0.613067 6 C d -1
148 -0.564512 6 C pz 431 -0.566542 16 C d 1
Vector 279 Occ=0.000000D+00 E= 1.460972D+00
MO Center= 4.9D-01, -1.7D+00, 6.5D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 17.066244 13 C s 280 -11.844660 11 C s
37 -9.589064 2 C s 173 -9.560002 7 C px
390 -8.451455 15 C py 442 -8.342384 17 C s
335 -8.289319 13 C px 254 8.141487 10 C px
419 8.077340 16 C s 444 8.107167 17 C py
Vector 280 Occ=0.000000D+00 E= 1.466102D+00
MO Center= 3.8D-02, -1.0D+00, 3.7D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 1.202769 11 C pz 260 -1.054142 10 C pz
283 -0.946326 11 C pz 269 -0.780430 10 C d 1
429 -0.726217 16 C d -1 152 -0.710155 6 C pz
431 -0.704963 16 C d 1 188 0.688186 7 C d 1
213 -0.680749 8 C d -1 402 0.647027 15 C d -1
Vector 281 Occ=0.000000D+00 E= 1.470634D+00
MO Center= -3.6D-02, 9.2D-01, -1.1D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 10.222031 4 C s 419 -9.039495 16 C s
37 -8.788632 2 C s 338 8.059865 13 C s
174 7.552415 7 C py 420 -7.251932 16 C px
199 6.939016 8 C s 393 -6.836417 15 C px
43 -6.641288 2 C py 145 6.458016 6 C s
Vector 282 Occ=0.000000D+00 E= 1.482978D+00
MO Center= 1.6D-01, 4.1D-01, 1.0D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 15.972483 8 C s 172 -11.335769 7 C s
334 8.885322 13 C s 37 8.778818 2 C s
286 8.666551 11 C py 257 8.507463 10 C s
442 -8.524032 17 C s 255 -8.156279 10 C py
446 7.654774 17 C s 151 7.527764 6 C py
Vector 283 Occ=0.000000D+00 E= 1.491272D+00
MO Center= 2.3D-01, 3.2D-01, 1.0D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 15.995763 8 C s 151 -12.909440 6 C py
257 -9.962154 10 C s 174 8.809586 7 C py
176 8.698096 7 C s 145 -8.315209 6 C s
286 -7.661116 11 C py 446 -7.515889 17 C s
253 -7.290000 10 C s 41 7.047946 2 C s
Vector 284 Occ=0.000000D+00 E= 1.503180D+00
MO Center= -2.1D-01, -2.3D-01, -1.9D-04, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -1.134047 10 C d -1 202 1.093465 8 C pz
186 0.982562 7 C d -1 215 -0.985597 8 C d 1
404 0.598860 15 C d 1 206 -0.575672 8 C pz
107 0.553458 4 C d 1 431 0.510548 16 C d 1
152 -0.503997 6 C pz 134 -0.491482 5 C d 1
Vector 285 Occ=0.000000D+00 E= 1.508688D+00
MO Center= 2.3D-01, 1.7D+00, 6.4D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 -12.635342 5 C s 37 12.466929 2 C s
91 10.575281 4 C s 66 8.090066 3 C py
172 8.086215 7 C s 64 -7.914062 3 C s
93 -7.756090 4 C py 146 7.468700 6 C px
173 6.112878 7 C px 145 -5.186031 6 C s
Vector 286 Occ=0.000000D+00 E= 1.510472D+00
MO Center= 1.1D-01, 3.1D-01, 5.4D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 14.401917 10 C px 444 14.079702 17 C py
95 -12.669369 4 C s 255 9.996785 10 C py
281 10.012486 11 C px 442 9.703840 17 C s
416 -8.747116 16 C px 280 -8.143805 11 C s
420 7.966983 16 C px 39 -7.808703 2 C py
Vector 287 Occ=0.000000D+00 E= 1.533214D+00
MO Center= 8.4D-01, -1.4D+00, -2.8D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 11.118378 11 C s 336 -7.379338 13 C py
254 -7.150067 10 C px 95 -6.143741 4 C s
388 -5.953852 15 C s 338 -5.703089 13 C s
43 5.218155 2 C py 419 5.070011 16 C s
37 4.921884 2 C s 91 4.901039 4 C s
Vector 288 Occ=0.000000D+00 E= 1.543661D+00
MO Center= 3.7D-01, -1.1D+00, 1.1D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 9.915559 7 C s 338 -9.548473 13 C s
419 9.342324 16 C s 146 9.088818 6 C px
442 8.757321 17 C s 39 -7.805920 2 C py
120 7.767538 5 C py 286 -7.458133 11 C py
173 7.358681 7 C px 257 -7.113469 10 C s
Vector 289 Occ=0.000000D+00 E= 1.553336D+00
MO Center= -3.8D-02, -1.2D+00, 6.0D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 16.427153 17 C s 334 -13.866688 13 C s
281 11.861876 11 C px 254 11.683197 10 C px
173 -8.921037 7 C px 415 -8.863403 16 C s
417 -8.310893 16 C py 146 -7.143682 6 C px
253 6.196688 10 C s 39 6.051921 2 C py
Vector 290 Occ=0.000000D+00 E= 1.566276D+00
MO Center= -1.2D+00, 1.5D+00, -2.1D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 9.194196 7 C px 254 -9.164434 10 C px
201 8.228237 8 C py 146 7.970002 6 C px
37 7.030787 2 C s 69 6.993946 3 C px
281 -6.145334 11 C px 64 -5.905229 3 C s
199 -5.877571 8 C s 340 5.816371 13 C py
Vector 291 Occ=0.000000D+00 E= 1.572886D+00
MO Center= -6.4D-01, -5.9D-01, -9.7D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.404227 8 C s 95 6.745122 4 C s
174 6.072499 7 C py 340 -5.141860 13 C py
388 5.153177 15 C s 420 -4.629137 16 C px
253 -4.598112 10 C s 68 -4.531675 3 C s
145 -4.468035 6 C s 448 4.481447 17 C py
Vector 292 Occ=0.000000D+00 E= 1.597820D+00
MO Center= 4.3D-01, 1.8D+00, 9.6D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.430558 6 C pz 125 -1.274904 5 C pz
71 -1.198924 3 C pz 98 1.201926 4 C pz
134 1.204402 5 C d 1 44 1.163337 2 C pz
148 -1.149247 6 C pz 105 1.131694 4 C d -1
179 -1.077277 7 C pz 67 1.007878 3 C pz
Vector 293 Occ=0.000000D+00 E= 1.598485D+00
MO Center= 8.5D-01, 2.8D+00, -1.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 18.338572 4 C s 149 -11.597068 6 C s
43 -9.888895 2 C py 69 -9.488727 3 C px
286 7.894959 11 C py 41 -7.622474 2 C s
392 7.503789 15 C s 96 -7.403652 4 C px
199 6.458447 8 C s 203 -6.362668 8 C s
Vector 294 Occ=0.000000D+00 E= 1.600167D+00
MO Center= -1.3D+00, -2.0D+00, 6.6D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 -11.137034 17 C s 280 10.577914 11 C s
173 10.275620 7 C px 254 -9.382832 10 C px
420 -8.380069 16 C px 37 7.695323 2 C s
151 -7.633955 6 C py 255 -7.371433 10 C py
172 -7.330171 7 C s 39 -6.990586 2 C py
Vector 295 Occ=0.000000D+00 E= 1.615741D+00
MO Center= 4.7D-01, -2.4D+00, 2.8D-04, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 -1.314584 16 C d -1 337 -1.286361 13 C pz
402 1.287476 15 C d -1 422 1.263399 16 C pz
445 1.265537 17 C pz 283 1.233382 11 C pz
449 -1.209036 17 C pz 341 1.199081 13 C pz
395 -1.192809 15 C pz 418 -1.135333 16 C pz
Vector 296 Occ=0.000000D+00 E= 1.619061D+00
MO Center= 3.8D-01, -4.9D-01, -1.1D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -18.272480 11 C px 146 17.624829 6 C px
173 17.578516 7 C px 254 -16.372619 10 C px
174 -15.561394 7 C py 255 -15.633805 10 C py
444 -15.628541 17 C py 39 -14.893836 2 C py
37 13.954426 2 C s 147 12.824959 6 C py
Vector 297 Occ=0.000000D+00 E= 1.627441D+00
MO Center= -1.3D+00, 2.3D-01, 2.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 10.235535 8 C s 253 -9.198833 10 C s
254 8.688005 10 C px 172 -8.489211 7 C s
444 8.062732 17 C py 95 -6.747208 4 C s
416 -6.018815 16 C px 336 -5.782994 13 C py
281 5.708465 11 C px 338 -5.265635 13 C s
Vector 298 Occ=0.000000D+00 E= 1.657583D+00
MO Center= 5.3D-01, -1.7D-01, 7.7D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 1.127538 11 C d 1 269 1.099998 10 C d 1
105 -0.952410 4 C d -1 134 -0.905993 5 C d 1
161 0.839679 6 C d 1 431 -0.842815 16 C d 1
456 -0.839476 17 C d -1 175 -0.765527 7 C pz
98 -0.751944 4 C pz 44 -0.744757 2 C pz
Vector 299 Occ=0.000000D+00 E= 1.692857D+00
MO Center= -7.9D-01, -8.6D-01, 7.0D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 9.372184 11 C s 145 -7.691380 6 C s
259 -6.457104 10 C py 442 -6.091506 17 C s
173 6.026117 7 C px 254 -5.993674 10 C px
178 -5.950020 7 C py 549 4.911996 25 H s
419 4.887524 16 C s 338 -4.837187 13 C s
Vector 300 Occ=0.000000D+00 E= 1.698497D+00
MO Center= 2.3D-02, 9.9D-01, -8.6D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -1.285667 6 C d 1 132 1.223153 5 C d -1
188 -1.213080 7 C d 1 51 -0.964638 2 C d -1
107 0.966220 4 C d 1 80 0.897683 3 C d 1
294 0.656677 11 C d -1 186 -0.617423 7 C d -1
287 -0.618141 11 C pz 159 0.610791 6 C d -1
Vector 301 Occ=0.000000D+00 E= 1.699796D+00
MO Center= 3.4D-02, 5.4D-01, 5.6D-04, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 8.479117 8 C s 37 -6.271935 2 C s
282 5.729961 11 C py 336 5.617181 13 C py
174 5.218959 7 C py 280 -5.121407 11 C s
255 -4.625314 10 C py 286 4.046034 11 C py
257 3.776445 10 C s 39 3.700356 2 C py
Vector 302 Occ=0.000000D+00 E= 1.717185D+00
MO Center= 1.2D-01, -3.9D-01, -1.0D-04, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
444 9.878060 17 C py 255 8.607900 10 C py
254 7.152020 10 C px 281 7.084520 11 C px
416 -6.170496 16 C px 442 6.117443 17 C s
39 5.652683 2 C py 173 -5.499998 7 C px
37 -5.417032 2 C s 174 5.151992 7 C py
Vector 303 Occ=0.000000D+00 E= 1.743708D+00
MO Center= 4.8D-01, -1.6D+00, 8.2D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 4.881218 10 C s 280 -4.450938 11 C s
147 -4.081012 6 C py 334 -3.539206 13 C s
120 -3.503217 5 C py 421 -3.030637 16 C py
393 -2.796995 15 C px 151 -2.676670 6 C py
529 2.681415 23 H s 390 2.652765 15 C py
Vector 304 Occ=0.000000D+00 E= 1.751527D+00
MO Center= 2.6D-01, 1.0D+00, 3.0D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 7.519810 6 C s 95 7.030678 4 C s
172 -4.700940 7 C s 281 -4.152508 11 C px
280 -3.974278 11 C s 201 3.874155 8 C py
174 3.793906 7 C py 10 3.570399 1 O s
43 -3.360673 2 C py 388 3.348174 15 C s
Vector 305 Occ=0.000000D+00 E= 1.768231D+00
MO Center= 5.6D-01, 5.6D-01, 6.5D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 7.806455 11 C s 145 -5.815689 6 C s
257 5.140774 10 C s 177 4.652831 7 C px
172 -4.586896 7 C s 68 4.390361 3 C s
176 -4.396459 7 C s 258 -4.112083 10 C px
39 -3.968363 2 C py 205 3.939748 8 C py
Vector 306 Occ=0.000000D+00 E= 1.783026D+00
MO Center= 8.3D-01, 4.1D-01, -2.6D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 7.219536 10 C s 176 -6.276351 7 C s
257 5.472663 10 C s 338 4.931090 13 C s
174 -4.746791 7 C py 286 4.745996 11 C py
419 -4.568891 16 C s 123 4.382016 5 C px
388 -4.377622 15 C s 205 4.307891 8 C py
Vector 307 Occ=0.000000D+00 E= 1.802555D+00
MO Center= 1.3D-01, -3.7D-02, 2.6D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 6.732258 11 C py 199 6.466206 8 C s
419 6.039363 16 C s 151 5.935361 6 C py
280 -5.849809 11 C s 201 5.488655 8 C py
173 5.428462 7 C px 172 -5.079346 7 C s
338 -4.914961 13 C s 149 -4.481094 6 C s
Vector 308 Occ=0.000000D+00 E= 1.829025D+00
MO Center= -1.4D-01, -4.9D-01, 4.7D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 15.761042 8 C s 118 12.387863 5 C s
145 -9.123440 6 C s 91 -8.766716 4 C s
254 8.773468 10 C px 253 -7.784424 10 C s
280 -5.692150 11 C s 442 5.514928 17 C s
334 5.396342 13 C s 469 -5.196920 18 O s
Vector 309 Occ=0.000000D+00 E= 1.836537D+00
MO Center= -3.8D-01, 2.3D+00, -3.0D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 21.101420 4 C s 91 -15.037896 4 C s
64 13.195037 3 C s 37 -12.583767 2 C s
43 -11.282716 2 C py 118 10.875435 5 C s
392 9.902206 15 C s 205 -9.594112 8 C py
173 -9.500581 7 C px 172 8.803981 7 C s
Vector 310 Occ=0.000000D+00 E= 1.858460D+00
MO Center= 1.7D+00, -2.1D+00, -8.3D-05, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 16.031342 13 C s 415 13.556488 16 C s
280 -13.334351 11 C s 388 -12.966886 15 C s
442 -12.977736 17 C s 255 -7.541230 10 C py
282 6.764539 11 C py 335 -6.203146 13 C px
253 5.966843 10 C s 118 -5.679132 5 C s
Vector 311 Occ=0.000000D+00 E= 1.873644D+00
MO Center= 1.0D+00, -1.4D+00, 8.6D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 10.522684 4 C s 388 -10.447762 15 C s
415 9.845689 16 C s 118 -9.554012 5 C s
145 8.728037 6 C s 64 -8.214422 3 C s
334 6.980119 13 C s 286 6.590249 11 C py
178 6.557021 7 C py 176 -6.319475 7 C s
Vector 312 Occ=0.000000D+00 E= 1.882404D+00
MO Center= -9.1D-02, 8.4D-01, -1.0D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 25.697037 4 C s 91 -21.083975 4 C s
118 19.521751 5 C s 64 17.346715 3 C s
145 -11.292309 6 C s 149 -10.208509 6 C s
392 9.897426 15 C s 448 8.374381 17 C py
41 -8.101375 2 C s 203 -7.733970 8 C s
Vector 313 Occ=0.000000D+00 E= 1.889175D+00
MO Center= -1.6D+00, 4.5D-02, 1.5D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.522101 7 C pz 260 -1.242794 10 C pz
44 -1.020975 2 C pz 213 1.004340 8 C d -1
240 -0.888768 9 O d -1 449 0.858132 17 C pz
152 -0.683702 6 C pz 269 0.491831 10 C d 1
287 0.492479 11 C pz 175 -0.487197 7 C pz
Vector 314 Occ=0.000000D+00 E= 1.896679D+00
MO Center= -2.6D-01, 1.8D-01, 8.9D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 12.168846 8 C s 253 -10.029283 10 C s
255 -6.935244 10 C py 172 -6.077321 7 C s
64 5.417470 3 C s 282 4.965141 11 C py
336 4.130365 13 C py 281 -4.100970 11 C px
389 4.114424 15 C px 335 -3.932307 13 C px
Vector 315 Occ=0.000000D+00 E= 1.917268D+00
MO Center= 5.2D-01, -1.8D-01, -4.1D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 9.002231 4 C s 91 -7.409098 4 C s
145 -7.138784 6 C s 442 -6.461415 17 C s
118 6.410601 5 C s 254 -6.221295 10 C px
281 -5.978757 11 C px 173 5.830970 7 C px
151 -5.438689 6 C py 201 5.216162 8 C py
Vector 316 Occ=0.000000D+00 E= 1.937561D+00
MO Center= -6.8D-01, -1.2D-01, 9.2D-05, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 14.029239 17 C s 37 13.012917 2 C s
334 -11.468515 13 C s 388 9.530541 15 C s
255 9.355842 10 C py 253 -9.196816 10 C s
280 9.004173 11 C s 415 -8.810361 16 C s
172 -8.568595 7 C s 64 -8.163965 3 C s
Vector 317 Occ=0.000000D+00 E= 1.943347D+00
MO Center= 5.8D-01, -2.0D+00, 7.7D-05, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.902813 13 C d -1 375 -0.725827 14 O d -1
483 -0.708282 18 O d -1 260 0.591831 10 C pz
556 -0.506492 25 H pz 296 0.496007 11 C d 1
283 -0.471520 11 C pz 449 -0.463862 17 C pz
404 -0.410014 15 C d 1 152 -0.389821 6 C pz
Vector 318 Occ=0.000000D+00 E= 1.946879D+00
MO Center= -2.4D-01, -7.5D-01, 1.3D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.576087 8 C s 145 7.145507 6 C s
64 7.023207 3 C s 37 -6.533894 2 C s
415 -6.430653 16 C s 254 5.755135 10 C px
442 5.676192 17 C s 118 -5.394162 5 C s
253 -4.970994 10 C s 307 -4.116233 12 O s
Vector 319 Occ=0.000000D+00 E= 1.965230D+00
MO Center= -1.2D+00, 1.3D+00, -2.7D-04, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.884379 1 O d -1 51 -0.753298 2 C d -1
310 -0.649173 12 O pz 496 -0.599240 19 H pz
260 0.512925 10 C pz 323 -0.514698 12 O d 1
287 -0.496724 11 C pz 80 0.452171 3 C d 1
78 -0.435549 3 C d -1 294 0.430789 11 C d -1
Vector 320 Occ=0.000000D+00 E= 1.999633D+00
MO Center= 1.4D-01, 4.0D-01, 4.8D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 12.470608 3 C s 37 -10.874018 2 C s
415 9.335834 16 C s 199 8.784609 8 C s
442 -8.322563 17 C s 174 7.358229 7 C py
145 6.076283 6 C s 38 -5.894596 2 C px
443 -5.129671 17 C px 118 -5.055574 5 C s
Vector 321 Occ=0.000000D+00 E= 2.030751D+00
MO Center= 8.2D-01, 2.0D+00, -6.3D-05, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 16.262926 7 C s 145 -13.706612 6 C s
37 -12.844843 2 C s 64 10.798008 3 C s
415 -8.116217 16 C s 388 7.732156 15 C s
38 -6.093965 2 C px 92 5.664834 4 C px
199 -5.629034 8 C s 253 5.387207 10 C s
Vector 322 Occ=0.000000D+00 E= 2.031619D+00
MO Center= 1.9D-02, -2.7D-01, 1.2D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 17.636911 16 C s 388 -15.447678 15 C s
145 -8.727670 6 C s 280 -7.497454 11 C s
172 7.254764 7 C s 442 -7.242865 17 C s
64 6.604924 3 C s 334 6.187219 13 C s
37 -6.031285 2 C s 335 -5.786590 13 C px
Vector 323 Occ=0.000000D+00 E= 2.052262D+00
MO Center= 1.9D-01, -9.8D-01, 6.9D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 -16.222914 17 C s 253 15.394690 10 C s
415 7.561167 16 C s 443 -6.466335 17 C px
255 -6.030321 10 C py 259 -5.534110 10 C py
280 -5.491212 11 C s 145 -5.461974 6 C s
118 5.121370 5 C s 64 -4.900829 3 C s
Vector 324 Occ=0.000000D+00 E= 2.056751D+00
MO Center= -1.9D-01, 1.6D-01, 5.1D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -0.958433 6 C d -1 51 0.910546 2 C d -1
456 0.707221 17 C d -1 186 0.650107 7 C d -1
310 -0.637156 12 O pz 348 -0.633985 13 C d -1
80 -0.607754 3 C d 1 431 0.584828 16 C d 1
24 -0.572948 1 O d -1 132 -0.568511 5 C d -1
Vector 325 Occ=0.000000D+00 E= 2.066440D+00
MO Center= -2.6D-01, 2.7D-01, 8.7D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 15.361313 6 C s 415 14.237679 16 C s
37 12.636671 2 C s 172 -12.007392 7 C s
173 -10.583903 7 C px 388 -10.228489 15 C s
118 -9.626909 5 C s 442 -9.662838 17 C s
253 8.469278 10 C s 64 -8.394232 3 C s
Vector 326 Occ=0.000000D+00 E= 2.070428D+00
MO Center= -7.1D-01, 4.5D-01, 2.3D-05, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.026321 7 C pz 152 -0.843769 6 C pz
53 -0.810284 2 C d 1 26 -0.691061 1 O d 1
13 0.591372 1 O pz 242 -0.577743 9 O d 1
260 0.571312 10 C pz 202 -0.559050 8 C pz
294 -0.524108 11 C d -1 125 0.495714 5 C pz
Vector 327 Occ=0.000000D+00 E= 2.095126D+00
MO Center= 6.9D-01, 2.6D-01, -2.9D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 22.293675 6 C s 172 -18.778122 7 C s
37 16.487989 2 C s 173 -14.356492 7 C px
199 -14.316707 8 C s 64 -13.169575 3 C s
118 -13.175682 5 C s 174 -13.019213 7 C py
146 -11.652556 6 C px 91 11.259290 4 C s
Vector 328 Occ=0.000000D+00 E= 2.113383D+00
MO Center= -4.8D-01, -5.4D-02, -2.2D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.955987 2 C d 1 348 -0.718345 13 C d -1
26 0.701169 1 O d 1 456 0.630066 17 C d -1
429 0.562725 16 C d -1 13 -0.551858 1 O pz
458 0.545194 17 C d 1 78 -0.535340 3 C d -1
188 -0.534829 7 C d 1 294 -0.525450 11 C d -1
Vector 329 Occ=0.000000D+00 E= 2.116091D+00
MO Center= 3.2D-01, 1.0D+00, 7.6D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 -12.240047 8 C s 118 -12.147703 5 C s
91 11.950220 4 C s 37 11.541768 2 C s
174 -10.819226 7 C py 64 -8.747630 3 C s
147 7.432351 6 C py 200 -7.225390 8 C px
38 6.219157 2 C px 255 5.978803 10 C py
Vector 330 Occ=0.000000D+00 E= 2.121018D+00
MO Center= 6.1D-01, 4.2D-01, 1.0D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 15.375793 7 C s 145 -13.560308 6 C s
199 -12.314464 8 C s 91 -9.148897 4 C s
95 -9.056528 4 C s 254 -8.372502 10 C px
64 7.611414 3 C s 173 7.252526 7 C px
200 -7.140617 8 C px 255 6.627714 10 C py
Vector 331 Occ=0.000000D+00 E= 2.124237D+00
MO Center= -1.3D+00, -1.2D+00, 1.6D-04, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
458 1.142501 17 C d 1 485 0.947806 18 O d 1
287 0.866178 11 C pz 472 -0.805603 18 O pz
260 -0.797336 10 C pz 53 -0.595841 2 C d 1
341 -0.515519 13 C pz 429 0.489876 16 C d -1
26 -0.472995 1 O d 1 13 0.470478 1 O pz
Vector 332 Occ=0.000000D+00 E= 2.168934D+00
MO Center= -8.2D-01, -9.5D-01, 3.2D-04, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 -16.510120 8 C s 200 -15.954538 8 C px
172 15.467571 7 C s 255 15.020123 10 C py
174 -11.711677 7 C py 253 11.132342 10 C s
442 9.071097 17 C s 281 8.952106 11 C px
145 -8.559564 6 C s 254 7.487040 10 C px
Vector 333 Occ=0.000000D+00 E= 2.176392D+00
MO Center= 5.3D-01, 1.4D+00, -8.5D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 12.558570 7 C s 146 8.813048 6 C px
145 -7.826264 6 C s 199 -7.529530 8 C s
68 6.643634 3 C s 64 -5.795479 3 C s
173 5.819197 7 C px 419 -5.312555 16 C s
122 -5.150389 5 C s 151 -5.109623 6 C py
Vector 334 Occ=0.000000D+00 E= 2.235907D+00
MO Center= 7.3D-01, -1.0D+00, -2.2D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 30.567976 11 C s 253 -27.174572 10 C s
388 18.146497 15 C s 415 -17.021345 16 C s
254 -15.565420 10 C px 334 -13.773313 13 C s
281 -12.590678 11 C px 335 11.970135 13 C px
442 11.795120 17 C s 443 9.917229 17 C px
Vector 335 Occ=0.000000D+00 E= 2.247549D+00
MO Center= 1.2D+00, -7.7D-01, 4.1D-05, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 0.956205 13 C d 1 161 -0.817388 6 C d 1
188 -0.753274 7 C d 1 269 0.743865 10 C d 1
377 0.741698 14 O d 1 296 0.715140 11 C d 1
364 0.717261 14 O pz 159 -0.697388 6 C d -1
213 0.686817 8 C d -1 321 -0.649452 12 O d -1
Vector 336 Occ=0.000000D+00 E= 2.257505D+00
MO Center= 2.9D-01, -6.4D-01, 1.1D-04, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 21.379745 11 C s 253 -18.055038 10 C s
388 14.895308 15 C s 334 -13.251846 13 C s
254 -11.159054 10 C px 335 11.109534 13 C px
415 -11.129969 16 C s 442 10.343768 17 C s
281 -8.733801 11 C px 282 -8.257794 11 C py
Vector 337 Occ=0.000000D+00 E= 2.331467D+00
MO Center= -1.4D+00, -2.3D-02, -9.9D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 1.644750 8 C d 1 229 -1.182597 9 O pz
186 -1.061321 7 C d -1 242 1.061307 9 O d 1
267 0.971929 10 C d -1 456 0.784965 17 C d -1
53 -0.674710 2 C d 1 296 -0.648205 11 C d 1
269 -0.599715 10 C d 1 51 -0.561551 2 C d -1
Vector 338 Occ=0.000000D+00 E= 2.341900D+00
MO Center= 5.7D-01, -8.9D-01, 2.0D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 11.361223 10 C s 281 9.099869 11 C px
388 -7.467184 15 C s 254 6.377613 10 C px
280 -6.281745 11 C s 335 -5.849272 13 C px
282 4.503775 11 C py 307 -4.338497 12 O s
469 -3.972978 18 O s 311 -3.378387 12 O s
Vector 339 Occ=0.000000D+00 E= 2.396885D+00
MO Center= 1.4D+00, -1.1D+00, -2.5D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 1.347930 13 C d 1 294 1.027403 11 C d -1
364 0.896540 14 O pz 377 0.862886 14 O d 1
321 0.828990 12 O d -1 161 0.782964 6 C d 1
152 -0.767232 6 C pz 188 0.767044 7 C d 1
269 -0.765051 10 C d 1 213 -0.736729 8 C d -1
Vector 340 Occ=0.000000D+00 E= 2.420425D+00
MO Center= -1.4D+00, 1.7D+00, -1.9D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.190249 1 O s 488 -6.332501 19 H s
199 -4.237666 8 C s 253 4.127551 10 C s
12 3.930028 1 O py 498 -3.757970 20 H s
54 -3.706251 2 C d 2 176 3.646722 7 C s
280 -3.498958 11 C s 257 -3.393013 10 C s
Vector 341 Occ=0.000000D+00 E= 2.434201D+00
MO Center= -4.0D-01, -6.7D-01, 1.5D-04, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 -6.708435 8 C py 257 -6.569693 10 C s
307 6.397101 12 O s 176 6.157189 7 C s
280 -5.894505 11 C s 446 -5.507723 17 C s
469 -5.315074 18 O s 548 4.556090 25 H s
286 -4.297957 11 C py 10 4.209337 1 O s
Vector 342 Occ=0.000000D+00 E= 2.476456D+00
MO Center= -1.7D+00, 1.2D+00, -2.7D-05, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 6.296139 10 C s 172 5.788089 7 C s
469 5.787853 18 O s 199 -5.573324 8 C s
442 -5.331414 17 C s 37 -4.962786 2 C s
145 -4.614303 6 C s 280 -4.594364 11 C s
14 4.263923 1 O s 200 -3.586377 8 C px
Vector 343 Occ=0.000000D+00 E= 2.511105D+00
MO Center= -1.7D+00, -1.6D+00, 4.3D-04, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 6.709085 16 C s 338 -6.493964 13 C s
258 5.948671 10 C px 145 4.934543 6 C s
176 4.879356 7 C s 443 -4.664407 17 C px
442 4.511745 17 C s 473 -4.476867 18 O s
447 -4.415674 17 C px 280 -4.038423 11 C s
Vector 344 Occ=0.000000D+00 E= 2.554907D+00
MO Center= -9.9D-01, -4.2D-01, 4.7D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.554560 2 C s 469 7.764330 18 O s
205 6.683779 8 C py 10 -5.874391 1 O s
442 -5.622633 17 C s 145 -5.289760 6 C s
254 -4.732615 10 C px 307 4.635056 12 O s
548 -4.451795 25 H s 446 4.240443 17 C s
Vector 345 Occ=0.000000D+00 E= 2.597742D+00
MO Center= -1.3D+00, 2.1D+00, -2.0D-04, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 11.042628 2 C s 95 7.079800 4 C s
172 -6.193943 7 C s 145 4.394532 6 C s
488 4.262228 19 H s 118 -4.135474 5 C s
12 -3.997069 1 O py 10 -3.865115 1 O s
64 -3.835218 3 C s 498 -3.790126 20 H s
Vector 346 Occ=0.000000D+00 E= 2.639115D+00
MO Center= -1.4D+00, 7.0D-02, 1.1D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 6.915663 17 C s 253 -4.928709 10 C s
199 3.623919 8 C s 95 3.381012 4 C s
257 -3.394849 10 C s 176 3.211395 7 C s
38 -3.126343 2 C px 205 -3.073967 8 C py
174 2.996531 7 C py 446 -2.953110 17 C s
Vector 347 Occ=0.000000D+00 E= 2.658650D+00
MO Center= 6.5D-02, -7.5D-01, 6.3D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 8.142291 17 C s 37 6.584277 2 C s
307 6.183137 12 O s 174 -5.431628 7 C py
147 5.202575 6 C py 95 4.785627 4 C s
392 4.309460 15 C s 200 -4.178648 8 C px
361 -4.109563 14 O s 145 -4.076180 6 C s
Vector 348 Occ=0.000000D+00 E= 2.667422D+00
MO Center= -3.1D-01, -7.1D-01, 1.1D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.351948 8 C s 145 6.340499 6 C s
172 -5.710944 7 C s 280 5.638318 11 C s
311 -5.044694 12 O s 442 -4.356037 17 C s
282 4.298357 11 C py 255 -3.941479 10 C py
226 -3.914816 9 O s 307 -3.631388 12 O s
Vector 349 Occ=0.000000D+00 E= 2.691775D+00
MO Center= -1.4D+00, -7.7D-01, 2.0D-04, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 5.718340 9 O s 255 -4.775286 10 C py
443 -4.757972 17 C px 200 4.142084 8 C px
216 -3.759915 8 C d 2 38 -3.441004 2 C px
469 -3.386704 18 O s 227 3.152193 9 O px
338 3.047742 13 C s 270 -2.871008 10 C d 2
Vector 350 Occ=0.000000D+00 E= 2.733155D+00
MO Center= 3.4D-01, -6.4D-01, -2.5D-05, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 12.881611 6 C s 280 12.911432 11 C s
253 -8.811585 10 C s 172 -6.488013 7 C s
254 -5.754227 10 C px 200 5.267169 8 C px
173 -5.182153 7 C px 307 -5.160979 12 O s
415 -4.775676 16 C s 311 -4.669363 12 O s
Vector 351 Occ=0.000000D+00 E= 2.742135D+00
MO Center= 3.5D-01, 2.7D+00, 3.9D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.037993 7 C pz 206 -0.779145 8 C pz
287 -0.703158 11 C pz 63 0.671161 3 C pz
90 0.644603 4 C pz 117 0.615763 5 C pz
59 -0.599122 3 C pz 36 0.593085 2 C pz
86 -0.576655 4 C pz 113 -0.559610 5 C pz
Vector 352 Occ=0.000000D+00 E= 2.749030D+00
MO Center= 1.2D+00, -1.0D+00, -1.1D-04, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 6.400707 17 C s 334 -5.399698 13 C s
253 -4.063648 10 C s 199 3.913965 8 C s
226 -3.782597 9 O s 280 3.573489 11 C s
415 -3.562416 16 C s 528 3.326017 23 H s
388 3.043413 15 C s 200 -2.973230 8 C px
Vector 353 Occ=0.000000D+00 E= 2.789438D+00
MO Center= 3.8D-01, -2.3D+00, 1.4D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.007586 10 C pz 206 -0.844278 8 C pz
414 0.718031 16 C pz 410 -0.636376 16 C pz
279 0.607287 11 C pz 152 -0.604031 6 C pz
441 0.580402 17 C pz 252 0.576843 10 C pz
333 0.563100 13 C pz 387 0.538412 15 C pz
Vector 354 Occ=0.000000D+00 E= 2.799384D+00
MO Center= 2.3D+00, -1.1D+00, -2.7D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 -7.437449 14 O s 334 7.002179 13 C s
335 6.351687 13 C px 365 -4.793805 14 O s
362 4.262233 14 O px 281 -3.905306 11 C px
199 3.805566 8 C s 282 -3.770663 11 C py
118 3.453887 5 C s 419 3.263611 16 C s
Vector 355 Occ=0.000000D+00 E= 2.833574D+00
MO Center= 9.8D-01, 2.5D+00, 5.3D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.273133 4 C s 508 -3.571159 21 H s
122 -3.110539 5 C s 172 -3.046659 7 C s
177 2.856888 7 C px 68 2.646931 3 C s
258 -2.480602 10 C px 178 2.190618 7 C py
419 -2.092886 16 C s 498 -1.960864 20 H s
Vector 356 Occ=0.000000D+00 E= 2.850702D+00
MO Center= -1.5D+00, 5.5D-01, 4.5D-06, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 6.168686 8 C py 257 4.448470 10 C s
41 -4.309638 2 C s 176 -4.289107 7 C s
212 3.942786 8 C d -2 446 3.747666 17 C s
286 3.422748 11 C py 151 3.125167 6 C py
95 2.999563 4 C s 415 -2.975710 16 C s
Vector 357 Occ=0.000000D+00 E= 2.873819D+00
MO Center= -7.5D-02, 3.2D-01, 2.4D-04, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.349071 7 C pz 198 0.952022 8 C pz
260 0.847628 10 C pz 171 0.838101 7 C pz
152 -0.713006 6 C pz 194 -0.688727 8 C pz
206 -0.670877 8 C pz 44 -0.664079 2 C pz
167 -0.623503 7 C pz 117 -0.595068 5 C pz
Vector 358 Occ=0.000000D+00 E= 2.876628D+00
MO Center= 7.3D-01, -1.8D+00, -1.4D-04, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 3.897229 15 C s 95 3.780849 4 C s
415 -3.768951 16 C s 149 -3.713296 6 C s
199 -3.703362 8 C s 254 -3.574032 10 C px
528 3.273070 23 H s 361 -3.013088 14 O s
280 2.809668 11 C s 419 2.793657 16 C s
Vector 359 Occ=0.000000D+00 E= 2.914362D+00
MO Center= -1.6D-01, -2.0D+00, 3.0D-04, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -5.457612 15 C s 253 5.256345 10 C s
254 4.815598 10 C px 281 4.830869 11 C px
151 -4.066874 6 C py 417 3.517431 16 C py
286 -3.437051 11 C py 538 3.398476 24 H s
149 3.331904 6 C s 280 -3.215800 11 C s
Vector 360 Occ=0.000000D+00 E= 2.919075D+00
MO Center= 6.9D-01, 3.1D+00, -1.9D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.102587 4 C pz 86 -0.802910 4 C pz
63 -0.758696 3 C pz 117 0.748071 5 C pz
36 -0.659965 2 C pz 113 -0.560554 5 C pz
59 0.547765 3 C pz 144 -0.538835 6 C pz
32 0.475226 2 C pz 140 0.381334 6 C pz
Vector 361 Occ=0.000000D+00 E= 2.921585D+00
MO Center= 2.5D-01, 3.2D+00, 3.0D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.111929 3 C pz 59 -0.816408 3 C pz
117 -0.773334 5 C pz 90 0.751170 4 C pz
179 -0.687543 7 C pz 36 -0.614206 2 C pz
206 0.605905 8 C pz 260 -0.580041 10 C pz
113 0.560892 5 C pz 86 -0.540287 4 C pz
Vector 362 Occ=0.000000D+00 E= 2.931741D+00
MO Center= -1.1D+00, 2.3D+00, 2.2D-04, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 -4.370777 7 C py 172 -4.250742 7 C s
37 4.103271 2 C s 147 3.482554 6 C py
39 -3.068035 2 C py 255 -3.062974 10 C py
95 3.033088 4 C s 442 -2.660913 17 C s
119 2.074572 5 C px 335 -2.018702 13 C px
Vector 363 Occ=0.000000D+00 E= 2.952666D+00
MO Center= -4.1D-02, 2.6D-01, -9.7D-05, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 6.012837 8 C px 230 4.517514 9 O s
255 -3.446435 10 C py 226 3.386681 9 O s
307 3.388325 12 O s 158 3.235567 6 C d -2
174 3.184069 7 C py 293 -2.714340 11 C d -2
185 2.629972 7 C d -2 281 2.331615 11 C px
Vector 364 Occ=0.000000D+00 E= 2.960334D+00
MO Center= 1.3D-02, -5.0D-01, 1.2D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.722635 10 C pz 287 -1.580722 11 C pz
179 -1.318737 7 C pz 152 1.183550 6 C pz
414 -0.842654 16 C pz 252 0.801759 10 C pz
144 0.723942 6 C pz 44 0.672898 2 C pz
341 0.658656 13 C pz 449 -0.653761 17 C pz
Vector 365 Occ=0.000000D+00 E= 2.975990D+00
MO Center= 8.1D-01, -2.8D+00, 3.5D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 1.193235 15 C pz 383 -0.885542 15 C pz
179 -0.766729 7 C pz 152 0.686821 6 C pz
441 -0.652839 17 C pz 206 0.617326 8 C pz
414 0.609526 16 C pz 279 -0.594104 11 C pz
333 -0.590975 13 C pz 437 0.456146 17 C pz
Vector 366 Occ=0.000000D+00 E= 2.984476D+00
MO Center= -1.1D+00, -2.6D+00, 2.2D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 5.139814 17 C s 255 4.041807 10 C py
205 3.853036 8 C py 253 -3.744487 10 C s
419 -3.705708 16 C s 444 3.537437 17 C py
176 -3.410551 7 C s 257 3.381212 10 C s
68 3.337496 3 C s 174 3.290104 7 C py
Vector 367 Occ=0.000000D+00 E= 3.019211D+00
MO Center= 4.8D-01, 2.8D+00, 5.2D-06, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.942527 3 C s 205 3.518425 8 C py
518 -3.533543 22 H s 119 3.447402 5 C px
419 -3.399546 16 C s 151 -3.325893 6 C py
37 -2.989694 2 C s 66 -2.998629 3 C py
95 -2.817932 4 C s 498 2.780449 20 H s
Vector 368 Occ=0.000000D+00 E= 3.023055D+00
MO Center= 7.4D-02, -1.6D-01, 1.0D-04, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 1.137415 11 C pz 144 -0.921048 6 C pz
36 0.851391 2 C pz 341 -0.785057 13 C pz
152 -0.727767 6 C pz 260 -0.722820 10 C pz
333 0.640321 13 C pz 140 0.614733 6 C pz
387 0.602695 15 C pz 441 -0.587565 17 C pz
Vector 369 Occ=0.000000D+00 E= 3.048294D+00
MO Center= -4.2D-01, -6.4D-01, 1.3D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.716605 10 C pz 287 -1.316540 11 C pz
198 0.976814 8 C pz 441 0.957420 17 C pz
449 -0.939100 17 C pz 341 0.784425 13 C pz
333 -0.731578 13 C pz 206 -0.672643 8 C pz
437 -0.669244 17 C pz 194 -0.639215 8 C pz
Vector 370 Occ=0.000000D+00 E= 3.077635D+00
MO Center= 6.6D-01, -8.1D-01, 1.0D-05, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 -0.943165 13 C pz 279 0.913669 11 C pz
252 0.656110 10 C pz 329 0.638895 13 C pz
275 -0.629355 11 C pz 260 0.625417 10 C pz
441 -0.559594 17 C pz 179 -0.542707 7 C pz
449 -0.496291 17 C pz 283 -0.486537 11 C pz
Vector 371 Occ=0.000000D+00 E= 3.150209D+00
MO Center= 2.2D-01, 3.6D-01, -1.4D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
417 -2.895704 16 C py 442 2.841202 17 C s
37 2.756563 2 C s 334 -2.579810 13 C s
415 -2.430036 16 C s 145 -2.347771 6 C s
388 2.312408 15 C s 95 -2.279863 4 C s
390 2.228835 15 C py 443 1.929753 17 C px
Vector 372 Occ=0.000000D+00 E= 3.160494D+00
MO Center= 2.9D-02, 4.0D-01, 7.3D-05, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.066973 8 C pz 202 -0.712977 8 C pz
194 -0.703198 8 C pz 314 0.640728 12 O pz
179 0.619011 7 C pz 279 0.588878 11 C pz
171 -0.580576 7 C pz 148 -0.549724 6 C pz
252 -0.541488 10 C pz 175 0.538541 7 C pz
Vector 373 Occ=0.000000D+00 E= 3.166515D+00
MO Center= 4.0D-01, -9.6D-01, 6.9D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 -3.123221 13 C s 91 -3.004506 4 C s
64 2.933971 3 C s 419 2.698842 16 C s
415 -2.665030 16 C s 118 2.597022 5 C s
93 2.454922 4 C py 176 2.297627 7 C s
417 -2.056927 16 C py 254 -2.026773 10 C px
Vector 374 Occ=0.000000D+00 E= 3.189228D+00
MO Center= 1.9D-01, -3.4D-01, 3.3D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 2.886290 4 C s 280 2.157927 11 C s
145 -2.090265 6 C s 417 1.959486 16 C py
442 -1.821310 17 C s 392 1.805184 15 C s
415 1.780736 16 C s 443 -1.749293 17 C px
475 -1.695927 18 O py 459 -1.631752 17 C d 2
Vector 375 Occ=0.000000D+00 E= 3.193729D+00
MO Center= 2.1D-01, 1.4D+00, -2.3D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 0.603751 10 C pz 333 -0.505074 13 C pz
36 0.473130 2 C pz 179 0.460280 7 C pz
248 -0.397010 10 C pz 127 -0.365981 5 C d -1
100 0.337800 4 C d -1 46 -0.334852 2 C d -1
156 -0.336300 6 C d 1 198 -0.329425 8 C pz
Vector 376 Occ=0.000000D+00 E= 3.208003D+00
MO Center= 3.7D-01, 4.5D-01, 4.4D-05, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.572868 7 C pz 44 -0.492907 2 C pz
144 0.430119 6 C pz 152 -0.380659 6 C pz
154 -0.332384 6 C d -1 260 -0.321775 10 C pz
198 -0.306981 8 C pz 129 -0.296844 5 C d 1
451 -0.284841 17 C d -1 102 -0.283218 4 C d 1
Vector 377 Occ=0.000000D+00 E= 3.242038D+00
MO Center= 3.4D-01, 2.5D+00, -7.7D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 -0.959826 7 C pz 90 0.909717 4 C pz
144 0.897179 6 C pz 63 -0.826880 3 C pz
117 -0.799994 5 C pz 36 0.728239 2 C pz
179 -0.670369 7 C pz 152 0.666537 6 C pz
175 0.619876 7 C pz 44 0.612577 2 C pz
Vector 378 Occ=0.000000D+00 E= 3.243537D+00
MO Center= 2.2D-01, 7.3D-01, 7.4D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 5.433355 6 C s 307 -4.110221 12 O s
280 4.063254 11 C s 95 3.990505 4 C s
118 -3.922325 5 C s 91 3.523153 4 C s
419 -3.402385 16 C s 64 -3.136625 3 C s
119 3.104384 5 C px 338 3.008732 13 C s
Vector 379 Occ=0.000000D+00 E= 3.253156D+00
MO Center= 2.1D-03, 4.5D-01, 8.7D-05, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 7.013853 4 C s 199 4.276795 8 C s
392 4.191535 15 C s 149 -4.092573 6 C s
43 -2.985197 2 C py 91 2.979012 4 C s
119 2.828477 5 C px 284 -2.732722 11 C s
64 -2.668192 3 C s 93 -2.531423 4 C py
Vector 380 Occ=0.000000D+00 E= 3.270046D+00
MO Center= 4.7D-01, -2.1D+00, 9.9D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -0.921397 11 C pz 387 -0.888452 15 C pz
252 0.866761 10 C pz 414 0.833159 16 C pz
441 -0.684528 17 C pz 333 0.665988 13 C pz
283 0.651566 11 C pz 256 -0.623610 10 C pz
260 0.581945 10 C pz 275 0.573931 11 C pz
Vector 381 Occ=0.000000D+00 E= 3.283673D+00
MO Center= 1.8D-01, -4.4D-01, 6.7D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.547288 7 C pz 171 0.468381 7 C pz
441 0.452514 17 C pz 152 -0.377512 6 C pz
144 0.354231 6 C pz 206 -0.349406 8 C pz
451 0.341254 17 C d -1 314 0.317025 12 O pz
252 -0.314444 10 C pz 424 -0.307556 16 C d -1
Vector 382 Occ=0.000000D+00 E= 3.308930D+00
MO Center= 3.0D-01, -1.6D+00, 1.4D-04, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 0.437975 10 C pz 252 0.424406 10 C pz
279 0.425563 11 C pz 424 -0.385291 16 C d -1
399 -0.376611 15 C d 1 453 0.371080 17 C d 1
449 -0.325263 17 C pz 426 0.323622 16 C d 1
404 0.300013 15 C d 1 248 -0.274887 10 C pz
Vector 383 Occ=0.000000D+00 E= 3.336022D+00
MO Center= 4.8D-01, 2.7D+00, 4.1D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.852839 4 C s 151 -2.287431 6 C py
392 2.081413 15 C s 254 -1.880433 10 C px
280 1.885920 11 C s 281 -1.741423 11 C px
199 1.607288 8 C s 420 -1.581043 16 C px
172 -1.540456 7 C s 284 -1.498163 11 C s
Vector 384 Occ=0.000000D+00 E= 3.359849D+00
MO Center= -4.5D-02, 7.4D-01, 6.5D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 5.301810 4 C s 145 4.488137 6 C s
172 -3.669241 7 C s 173 -3.104138 7 C px
146 -2.448736 6 C px 201 -2.400601 8 C py
95 2.251835 4 C s 118 -2.246967 5 C s
119 2.212373 5 C px 388 -2.196375 15 C s
Vector 385 Occ=0.000000D+00 E= 3.388539D+00
MO Center= 2.0D-01, -2.5D-01, 5.6D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 5.294519 4 C s 254 -3.860664 10 C px
201 3.317198 8 C py 280 2.754244 11 C s
41 -2.580548 2 C s 309 -2.588314 12 O py
173 2.501525 7 C px 69 -2.188456 3 C px
149 -2.131341 6 C s 442 -2.121226 17 C s
Vector 386 Occ=0.000000D+00 E= 3.394100D+00
MO Center= 2.6D-01, 9.6D-01, 7.2D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 4.309154 8 C s 173 3.251537 7 C px
338 3.024514 13 C s 419 -3.002473 16 C s
145 -2.850242 6 C s 118 -2.749302 5 C s
64 2.674345 3 C s 254 2.209219 10 C px
415 2.207202 16 C s 280 -2.066106 11 C s
Vector 387 Occ=0.000000D+00 E= 3.403907D+00
MO Center= 4.3D-01, 2.5D+00, -4.5D-05, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.467784 5 C d 1 78 -0.462632 3 C d -1
134 -0.423476 5 C d 1 48 0.420931 2 C d 1
73 0.399291 3 C d -1 100 -0.399314 4 C d -1
105 0.397571 4 C d -1 46 -0.297879 2 C d -1
127 0.289436 5 C d -1 102 -0.275222 4 C d 1
Vector 388 Occ=0.000000D+00 E= 3.409938D+00
MO Center= 6.4D-01, 5.2D-01, 5.1D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 5.699499 7 C s 91 -4.436614 4 C s
254 2.959084 10 C px 201 -2.580178 8 C py
95 2.538824 4 C s 281 2.515523 11 C px
258 2.460622 10 C px 442 2.427617 17 C s
508 2.161724 21 H s 122 2.143931 5 C s
Vector 389 Occ=0.000000D+00 E= 3.436305D+00
MO Center= 4.4D-01, -1.2D-01, 1.8D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 4.875785 7 C s 199 -4.436239 8 C s
91 -3.590344 4 C s 253 3.499978 10 C s
95 3.240209 4 C s 37 3.068422 2 C s
146 2.936386 6 C px 151 -2.586476 6 C py
200 -2.304268 8 C px 64 -2.232008 3 C s
Vector 390 Occ=0.000000D+00 E= 3.437870D+00
MO Center= 3.3D-01, 1.5D+00, -7.4D-05, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.466715 6 C d -1 75 0.458047 3 C d 1
80 -0.383754 3 C d 1 40 0.381005 2 C pz
175 -0.364106 7 C pz 102 -0.329044 4 C d 1
181 0.318877 7 C d -1 53 0.311608 2 C d 1
48 -0.307064 2 C d 1 107 0.303415 4 C d 1
Vector 391 Occ=0.000000D+00 E= 3.455130D+00
MO Center= -2.8D-01, 6.1D-01, 1.4D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.570562 8 C d -1 156 -0.396668 6 C d 1
46 0.376219 2 C d -1 73 -0.358553 3 C d -1
51 -0.354804 2 C d -1 161 0.307224 6 C d 1
175 -0.302349 7 C pz 213 -0.290711 8 C d -1
424 -0.286885 16 C d -1 78 0.257344 3 C d -1
Vector 392 Occ=0.000000D+00 E= 3.456333D+00
MO Center= 4.7D-01, 2.7D-01, -3.6D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.235471 8 C s 95 3.494494 4 C s
172 -3.357224 7 C s 174 3.114602 7 C py
145 3.085404 6 C s 334 -3.012378 13 C s
254 2.992728 10 C px 415 2.663307 16 C s
151 -2.249490 6 C py 200 2.110676 8 C px
Vector 393 Occ=0.000000D+00 E= 3.462245D+00
MO Center= 5.7D-01, -1.4D+00, 7.6D-05, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.982649 7 C s 257 -3.764818 10 C s
388 3.071697 15 C s 415 3.070099 16 C s
68 -2.665954 3 C s 528 -2.638755 23 H s
122 2.624765 5 C s 253 -2.629230 10 C s
172 -2.393154 7 C s 177 -2.374598 7 C px
Vector 394 Occ=0.000000D+00 E= 3.472089D+00
MO Center= -7.0D-02, 6.4D-01, -5.6D-06, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.635817 8 C d 1 148 -0.497993 6 C pz
260 0.371944 10 C pz 127 0.342397 5 C d -1
129 -0.331111 5 C d 1 159 0.296599 6 C d -1
287 -0.292906 11 C pz 48 -0.289434 2 C d 1
215 -0.273059 8 C d 1 154 -0.270924 6 C d -1
Vector 395 Occ=0.000000D+00 E= 3.485535D+00
MO Center= 5.1D-01, -4.6D-01, 5.6D-05, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 6.576282 10 C s 280 -5.066500 11 C s
334 -4.521167 13 C s 118 4.363333 5 C s
95 -4.337791 4 C s 199 -4.071613 8 C s
254 4.054264 10 C px 281 3.844627 11 C px
173 -3.595530 7 C px 146 -3.524288 6 C px
Vector 396 Occ=0.000000D+00 E= 3.494304D+00
MO Center= 6.9D-01, -2.5D+00, 1.2D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.527613 13 C d 1 453 0.529490 17 C d 1
397 0.515074 15 C d -1 402 -0.490227 15 C d -1
343 -0.394088 13 C d -1 458 -0.373533 17 C d 1
429 0.369053 16 C d -1 424 -0.329927 16 C d -1
256 0.298083 10 C pz 287 -0.291797 11 C pz
Vector 397 Occ=0.000000D+00 E= 3.495329D+00
MO Center= 6.6D-01, 2.7D+00, 1.9D-05, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 -3.165020 10 C s 118 3.093812 5 C s
70 -2.764177 3 C py 64 -2.375044 3 C s
281 -2.144261 11 C px 334 2.107400 13 C s
123 1.906678 5 C px 340 -1.903287 13 C py
499 1.827849 20 H s 419 -1.745577 16 C s
Vector 398 Occ=0.000000D+00 E= 3.504262D+00
MO Center= 6.1D-01, 2.1D+00, -1.3D-05, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 3.611476 7 C px 392 2.830932 15 C s
95 2.749757 4 C s 415 -2.698772 16 C s
43 -2.614337 2 C py 118 -2.468865 5 C s
205 -2.369032 8 C py 66 2.284285 3 C py
37 2.247760 2 C s 178 2.156236 7 C py
Vector 399 Occ=0.000000D+00 E= 3.510909D+00
MO Center= 2.2D-02, -1.8D-01, 5.0D-05, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.417861 10 C d -1 399 0.411390 15 C d 1
48 -0.378039 2 C d 1 53 0.372953 2 C d 1
426 -0.355820 16 C d 1 46 -0.344743 2 C d -1
102 -0.343627 4 C d 1 431 0.345275 16 C d 1
445 -0.304623 17 C pz 337 -0.302167 13 C pz
Vector 400 Occ=0.000000D+00 E= 3.524995D+00
MO Center= 1.4D-01, -8.2D-01, 7.7D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 -3.278349 17 C s 64 -3.239781 3 C s
37 3.076890 2 C s 394 -3.004951 15 C py
10 -2.203366 1 O s 151 -2.054171 6 C py
421 2.026129 16 C py 95 1.883708 4 C s
145 1.812595 6 C s 469 1.811652 18 O s
Vector 401 Occ=0.000000D+00 E= 3.533618D+00
MO Center= -5.2D-03, -7.0D-01, 2.6D-05, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.867517 3 C s 122 -4.266280 5 C s
37 3.102580 2 C s 415 3.109466 16 C s
205 2.696075 8 C py 253 -2.602256 10 C s
10 -2.499366 1 O s 258 -2.481994 10 C px
421 -2.492959 16 C py 284 -2.462311 11 C s
Vector 402 Occ=0.000000D+00 E= 3.551932D+00
MO Center= 5.6D-01, 2.0D-01, -1.7D-05, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.530244 6 C d 1 148 0.401056 6 C pz
121 -0.395134 5 C pz 188 0.362038 7 C d 1
161 -0.355128 6 C d 1 343 -0.345628 13 C d -1
256 0.334666 10 C pz 291 0.322492 11 C d 1
202 -0.313814 8 C pz 183 -0.306831 7 C d 1
Vector 403 Occ=0.000000D+00 E= 3.564205D+00
MO Center= 6.8D-02, -2.1D-01, 6.7D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 3.554440 8 C px 145 3.125383 6 C s
199 -3.120270 8 C s 173 -3.058311 7 C px
95 2.925295 4 C s 230 2.768782 9 O s
442 2.666126 17 C s 149 -2.383026 6 C s
172 -2.362426 7 C s 226 2.287944 9 O s
Vector 404 Occ=0.000000D+00 E= 3.575360D+00
MO Center= 5.6D-01, -8.7D-01, 1.9D-06, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.593436 7 C pz 283 0.529467 11 C pz
289 -0.488122 11 C d -1 179 -0.478816 7 C pz
264 -0.421581 10 C d 1 294 0.404264 11 C d -1
287 -0.361284 11 C pz 348 -0.359822 13 C d -1
418 0.357628 16 C pz 269 0.351799 10 C d 1
Vector 405 Occ=0.000000D+00 E= 3.577393D+00
MO Center= 3.4D-01, 5.3D-01, 5.9D-05, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 5.970708 6 C s 280 4.466409 11 C s
95 3.923416 4 C s 388 -3.640411 15 C s
172 -3.471630 7 C s 254 -3.456688 10 C px
118 -3.438206 5 C s 307 -3.169051 12 O s
119 2.998708 5 C px 281 -2.895338 11 C px
Vector 406 Occ=0.000000D+00 E= 3.588553D+00
MO Center= 5.8D-01, -1.7D+00, 1.2D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 5.436842 4 C s 442 3.805420 17 C s
286 3.388760 11 C py 145 3.365831 6 C s
149 -3.205703 6 C s 253 -3.115753 10 C s
96 -2.215480 4 C px 172 -2.183105 7 C s
311 -2.135438 12 O s 419 2.032885 16 C s
Vector 407 Occ=0.000000D+00 E= 3.602772D+00
MO Center= -9.0D-02, 2.5D-01, 3.1D-05, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.875362 7 C pz 179 -0.858729 7 C pz
260 0.788840 10 C pz 213 -0.734248 8 C d -1
208 0.708656 8 C d -1 256 -0.643629 10 C pz
152 0.576796 6 C pz 291 -0.551365 11 C d 1
287 -0.485522 11 C pz 148 -0.467820 6 C pz
Vector 408 Occ=0.000000D+00 E= 3.623474D+00
MO Center= -4.9D-01, -3.2D-01, 6.5D-05, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 1.036195 10 C pz 202 -0.598489 8 C pz
210 -0.563011 8 C d 1 175 0.550460 7 C pz
260 -0.548220 10 C pz 451 0.538029 17 C d -1
215 0.508540 8 C d 1 456 -0.486249 17 C d -1
283 -0.380823 11 C pz 48 -0.369106 2 C d 1
Vector 409 Occ=0.000000D+00 E= 3.631650D+00
MO Center= 3.7D-01, 5.7D-02, 1.0D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 4.095337 8 C py 68 3.760626 3 C s
118 3.740704 5 C s 257 3.465954 10 C s
176 -3.351618 7 C s 122 -3.106599 5 C s
172 -2.900102 7 C s 258 -2.893738 10 C px
37 2.830632 2 C s 254 2.811433 10 C px
Vector 410 Occ=0.000000D+00 E= 3.636625D+00
MO Center= 3.8D-01, 1.1D+00, 4.7D-05, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 4.884818 5 C s 64 -4.250752 3 C s
253 -3.356406 10 C s 37 3.206911 2 C s
172 -3.184778 7 C s 199 3.079002 8 C s
38 2.370839 2 C px 91 -2.336658 4 C s
442 2.313763 17 C s 119 -1.718476 5 C px
Vector 411 Occ=0.000000D+00 E= 3.652134D+00
MO Center= 6.6D-01, 6.1D-01, 6.4D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 5.635747 6 C s 118 -4.353326 5 C s
415 -4.025713 16 C s 147 3.786260 6 C py
280 -3.478798 11 C s 64 3.453085 3 C s
388 3.352116 15 C s 178 -3.241917 7 C py
174 -2.618955 7 C py 443 2.614396 17 C px
Vector 412 Occ=0.000000D+00 E= 3.656838D+00
MO Center= 7.3D-01, 9.7D-01, -1.8D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.611704 6 C d -1 154 -0.538538 6 C d -1
67 0.479370 3 C pz 80 -0.465282 3 C d 1
283 0.463610 11 C pz 75 0.429610 3 C d 1
121 -0.421323 5 C pz 53 0.387140 2 C d 1
179 -0.388967 7 C pz 345 0.386212 13 C d 1
Vector 413 Occ=0.000000D+00 E= 3.673415D+00
MO Center= 6.3D-01, 1.5D+00, 1.7D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 8.162358 4 C s 118 -7.827305 5 C s
95 -5.481695 4 C s 64 -4.709291 3 C s
172 4.271341 7 C s 254 -2.953481 10 C px
280 2.953129 11 C s 284 2.545810 11 C s
158 -2.364338 6 C d -2 185 -2.339957 7 C d -2
Vector 414 Occ=0.000000D+00 E= 3.678547D+00
MO Center= 3.7D-01, 2.7D+00, 1.9D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.611075 4 C pz 127 0.580967 5 C d -1
132 -0.569878 5 C d -1 51 -0.516716 2 C d -1
46 0.460374 2 C d -1 121 -0.449717 5 C pz
53 0.425387 2 C d 1 48 -0.391470 2 C d 1
105 -0.391178 4 C d -1 100 0.381638 4 C d -1
Vector 415 Occ=0.000000D+00 E= 3.694266D+00
MO Center= 1.6D-01, -3.3D-01, 4.5D-05, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 -7.652732 11 C s 199 7.102531 8 C s
145 -5.518049 6 C s 174 5.169507 7 C py
415 -4.645038 16 C s 173 4.005298 7 C px
282 3.475312 11 C py 38 -3.453208 2 C px
334 3.425083 13 C s 254 3.371854 10 C px
Vector 416 Occ=0.000000D+00 E= 3.703419D+00
MO Center= 5.7D-01, -7.1D-01, 3.7D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.592129 13 C d -1 391 0.554682 15 C pz
343 -0.531209 13 C d -1 186 -0.440519 7 C d -1
215 0.440973 8 C d 1 107 -0.437712 4 C d 1
94 -0.418939 4 C pz 402 0.409374 15 C d -1
148 -0.403164 6 C pz 260 0.383562 10 C pz
Vector 417 Occ=0.000000D+00 E= 3.717209D+00
MO Center= 4.5D-01, -1.8D-01, 4.1D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.605617 4 C pz 67 0.601389 3 C pz
175 0.556964 7 C pz 148 -0.519679 6 C pz
287 -0.498558 11 C pz 121 0.487559 5 C pz
134 0.437784 5 C d 1 107 -0.429518 4 C d 1
105 0.391445 4 C d -1 418 -0.392562 16 C pz
Vector 418 Occ=0.000000D+00 E= 3.729001D+00
MO Center= 2.6D-01, 1.1D+00, 5.5D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.570568 3 C d -1 105 -0.565475 4 C d -1
40 0.512173 2 C pz 188 -0.510420 7 C d 1
152 0.453511 6 C pz 179 -0.455262 7 C pz
418 -0.446639 16 C pz 100 0.441672 4 C d -1
73 -0.428737 3 C d -1 183 0.430450 7 C d 1
Vector 419 Occ=0.000000D+00 E= 3.737040D+00
MO Center= 1.4D-01, 7.6D-01, 3.1D-05, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 -8.714546 7 C py 37 8.489769 2 C s
64 -5.916807 3 C s 199 -5.707716 8 C s
38 4.655094 2 C px 200 -3.795288 8 C px
147 3.737486 6 C py 388 2.789739 15 C s
442 -2.410532 17 C s 253 2.324492 10 C s
Vector 420 Occ=0.000000D+00 E= 3.743890D+00
MO Center= 1.3D-01, -6.8D-01, 6.6D-05, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 7.159993 17 C s 145 6.560991 6 C s
37 -5.186759 2 C s 255 4.890754 10 C py
415 -4.284286 16 C s 173 -3.544856 7 C px
443 3.497538 17 C px 253 -3.406157 10 C s
334 3.367323 13 C s 172 -2.405483 7 C s
Vector 421 Occ=0.000000D+00 E= 3.751112D+00
MO Center= 2.4D-01, -3.2D-01, 1.2D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 -0.541388 11 C d -1 289 0.504183 11 C d -1
350 -0.497599 13 C d 1 154 0.411345 6 C d -1
458 0.409961 17 C d 1 345 0.380474 13 C d 1
159 -0.371776 6 C d -1 445 -0.353662 17 C pz
456 -0.350248 17 C d -1 186 -0.345161 7 C d -1
Vector 422 Occ=0.000000D+00 E= 3.754258D+00
MO Center= 2.1D-01, -1.2D-01, 2.9D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 4.158664 10 C s 91 3.684121 4 C s
151 3.315196 6 C py 286 3.234241 11 C py
257 3.148128 10 C s 446 3.159162 17 C s
176 -2.960954 7 C s 443 -2.968207 17 C px
118 -2.805696 5 C s 205 2.652086 8 C py
Vector 423 Occ=0.000000D+00 E= 3.755655D+00
MO Center= 2.2D-01, -1.6D+00, 6.0D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.757579 8 C d 1 267 0.750388 10 C d -1
391 -0.695532 15 C pz 256 0.674945 10 C pz
404 -0.619379 15 C d 1 202 -0.605244 8 C pz
418 0.565516 16 C pz 262 -0.549788 10 C d -1
431 -0.544909 16 C d 1 350 0.542003 13 C d 1
Vector 424 Occ=0.000000D+00 E= 3.768049D+00
MO Center= 3.8D-01, -4.0D-01, 6.7D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 8.327715 10 C py 442 6.637073 17 C s
334 -5.475432 13 C s 199 -5.386593 8 C s
282 -4.847768 11 C py 200 -4.721515 8 C px
172 4.600714 7 C s 281 3.833772 11 C px
335 3.112812 13 C px 64 2.985594 3 C s
Vector 425 Occ=0.000000D+00 E= 3.785188D+00
MO Center= 7.8D-02, -1.5D+00, 1.3D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 0.683469 16 C d -1 445 -0.633790 17 C pz
402 -0.607577 15 C d -1 269 0.599409 10 C d 1
287 -0.581139 11 C pz 213 0.549833 8 C d -1
260 0.513162 10 C pz 418 0.515635 16 C pz
424 -0.504700 16 C d -1 264 -0.452016 10 C d 1
Vector 426 Occ=0.000000D+00 E= 3.790320D+00
MO Center= 3.7D-01, 1.2D+00, 8.6D-06, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 6.382476 5 C s 145 -5.487470 6 C s
257 -5.162964 10 C s 176 4.978530 7 C s
151 -4.939090 6 C py 199 -4.644736 8 C s
286 -4.082586 11 C py 307 2.985358 12 O s
446 -2.963493 17 C s 146 -2.850332 6 C px
Vector 427 Occ=0.000000D+00 E= 3.798260D+00
MO Center= 1.9D-01, -7.3D-01, 1.1D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 4.300130 11 C s 145 -3.643946 6 C s
37 3.589061 2 C s 172 -3.392774 7 C s
173 2.896899 7 C px 253 2.903918 10 C s
281 2.685409 11 C px 336 -2.584984 13 C py
388 -2.582763 15 C s 334 -2.498717 13 C s
Vector 428 Occ=0.000000D+00 E= 3.839196D+00
MO Center= 3.3D-01, -3.8D-01, -2.9D-05, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 7.162238 10 C s 415 -5.721934 16 C s
281 4.978126 11 C px 255 4.275684 10 C py
282 -4.205155 11 C py 442 3.903175 17 C s
118 3.664139 5 C s 254 3.108034 10 C px
146 -2.985497 6 C px 173 -2.882852 7 C px
Vector 429 Occ=0.000000D+00 E= 3.843271D+00
MO Center= -1.5D-01, 1.3D+00, 3.7D-05, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.408661 7 C d -1 159 -0.992898 6 C d -1
53 0.973977 2 C d 1 134 0.758793 5 C d 1
40 -0.743768 2 C pz 148 -0.739368 6 C pz
67 0.718247 3 C pz 181 -0.714650 7 C d -1
121 0.664685 5 C pz 267 -0.664330 10 C d -1
Vector 430 Occ=0.000000D+00 E= 3.852680D+00
MO Center= -1.8D-01, 3.7D-02, 2.8D-04, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 6.408954 17 C s 280 -5.197304 11 C s
255 5.057529 10 C py 145 -4.409882 6 C s
37 4.021883 2 C s 199 -3.733346 8 C s
38 2.879064 2 C px 443 2.826722 17 C px
200 -2.709687 8 C px 151 2.575798 6 C py
Vector 431 Occ=0.000000D+00 E= 3.860023D+00
MO Center= -9.7D-01, 2.5D+00, -1.0D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.841865 6 C d 1 493 -0.826780 19 H pz
188 0.814443 7 C d 1 287 0.692850 11 C pz
260 -0.603980 10 C pz 132 -0.599191 5 C d -1
152 -0.535334 6 C pz 496 0.484160 19 H pz
183 -0.464336 7 C d 1 156 -0.421116 6 C d 1
Vector 432 Occ=0.000000D+00 E= 3.866040D+00
MO Center= 5.6D-01, -4.2D-02, 8.5D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 5.885627 6 C s 388 5.668567 15 C s
64 3.588379 3 C s 172 -3.583756 7 C s
254 3.344789 10 C px 173 -3.279519 7 C px
68 -3.206026 3 C s 334 -2.866979 13 C s
91 -2.783987 4 C s 95 2.747180 4 C s
Vector 433 Occ=0.000000D+00 E= 3.887515D+00
MO Center= 7.2D-01, -2.8D-01, -5.4D-06, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.491581 7 C s 257 -4.192852 10 C s
419 4.178261 16 C s 334 3.990372 13 C s
68 -3.869077 3 C s 338 -3.718787 13 C s
388 -3.473045 15 C s 122 3.397053 5 C s
390 -3.001792 15 C py 392 -2.950528 15 C s
Vector 434 Occ=0.000000D+00 E= 3.889631D+00
MO Center= -6.8D-01, -2.0D+00, 4.8D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 1.034297 10 C d 1 296 0.864704 11 C d 1
458 -0.689090 17 C d 1 553 -0.683511 25 H pz
283 0.672673 11 C pz 152 0.654794 6 C pz
256 -0.653964 10 C pz 264 -0.576933 10 C d 1
179 -0.551273 7 C pz 267 0.535030 10 C d -1
Vector 435 Occ=0.000000D+00 E= 3.898420D+00
MO Center= -2.5D-01, -1.7D+00, 2.8D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 1.084883 10 C d -1 294 -0.865822 11 C d -1
350 -0.788476 13 C d 1 458 -0.760534 17 C d 1
404 0.683376 15 C d 1 418 -0.670983 16 C pz
283 0.613155 11 C pz 391 0.613603 15 C pz
337 -0.599452 13 C pz 431 0.581260 16 C d 1
Vector 436 Occ=0.000000D+00 E= 3.928636D+00
MO Center= 2.8D-01, -7.6D-01, 8.4D-05, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 6.362386 13 C s 280 -5.312681 11 C s
174 -5.231287 7 C py 147 4.667442 6 C py
255 -4.090921 10 C py 307 4.078540 12 O s
388 -3.095578 15 C s 172 2.927147 7 C s
281 -2.815969 11 C px 282 2.797918 11 C py
Vector 437 Occ=0.000000D+00 E= 3.943443D+00
MO Center= -1.3D+00, 2.1D+00, 1.3D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.005973 2 C d -1 188 0.998779 7 C d 1
493 0.798961 19 H pz 161 0.768898 6 C d 1
186 0.602874 7 C d -1 132 -0.558486 5 C d -1
215 -0.485250 8 C d 1 496 -0.482708 19 H pz
80 -0.470098 3 C d 1 183 -0.460991 7 C d 1
Vector 438 Occ=0.000000D+00 E= 3.948506D+00
MO Center= -2.8D-01, -6.3D-01, 9.4D-05, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 7.473086 6 C s 254 7.359582 10 C px
201 -7.255729 8 C py 173 -6.265206 7 C px
174 -5.551515 7 C py 280 -5.332715 11 C s
255 -4.814208 10 C py 257 -4.177116 10 C s
281 4.170165 11 C px 176 4.086641 7 C s
Vector 439 Occ=0.000000D+00 E= 3.983483D+00
MO Center= 7.0D-02, -3.7D-01, 2.6D-04, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 6.131583 16 C s 199 5.846738 8 C s
442 -5.848560 17 C s 280 -5.250665 11 C s
334 4.373875 13 C s 172 -4.222808 7 C s
417 3.533272 16 C py 37 -3.404030 2 C s
443 -3.108181 17 C px 388 -2.949194 15 C s
Vector 440 Occ=0.000000D+00 E= 3.985983D+00
MO Center= -8.6D-01, -2.0D+00, 3.8D-04, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
456 -1.056990 17 C d -1 269 1.037070 10 C d 1
296 0.845253 11 C d 1 553 0.739858 25 H pz
267 -0.641622 10 C d -1 431 -0.608662 16 C d 1
348 0.604357 13 C d -1 451 0.472570 17 C d -1
264 -0.460754 10 C d 1 556 -0.444422 25 H pz
Vector 441 Occ=0.000000D+00 E= 4.005396D+00
MO Center= 3.1D-01, 1.9D+00, -1.3D-05, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 9.430860 2 C s 172 -8.249232 7 C s
64 -8.116171 3 C s 118 -7.705311 5 C s
91 7.178672 4 C s 145 6.928333 6 C s
442 -4.350948 17 C s 66 4.316085 3 C py
119 4.171197 5 C px 38 4.122717 2 C px
Vector 442 Occ=0.000000D+00 E= 4.027489D+00
MO Center= 2.0D-01, -5.5D-01, 9.1D-05, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 8.698291 13 C s 253 8.309850 10 C s
442 -7.943883 17 C s 388 -6.688266 15 C s
280 -6.216081 11 C s 255 -5.871396 10 C py
415 5.509878 16 C s 282 4.763452 11 C py
172 3.964410 7 C s 174 -3.941243 7 C py
Vector 443 Occ=0.000000D+00 E= 4.046210D+00
MO Center= 5.4D-02, 1.5D+00, 8.1D-05, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 5.400249 8 C s 39 -4.367295 2 C py
173 3.615394 7 C px 253 -3.554313 10 C s
146 3.468139 6 C px 255 -2.997902 10 C py
307 -2.946618 12 O s 419 -2.781298 16 C s
280 2.737502 11 C s 95 2.701470 4 C s
Vector 444 Occ=0.000000D+00 E= 4.047628D+00
MO Center= 8.2D-01, 4.2D+00, 4.1D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.833723 21 H pz 503 0.691925 20 H pz
516 -0.675776 21 H pz 506 -0.562406 20 H pz
523 0.382884 22 H pz 260 -0.347196 10 C pz
100 -0.341037 4 C d -1 152 -0.317577 6 C pz
287 0.313620 11 C pz 73 -0.288841 3 C d -1
Vector 445 Occ=0.000000D+00 E= 4.072704D+00
MO Center= -1.1D-02, 6.4D-01, 1.3D-05, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 4.886045 6 C s 37 4.171501 2 C s
174 -3.872388 7 C py 172 -3.723080 7 C s
95 -3.266948 4 C s 255 2.813894 10 C py
442 2.809226 17 C s 199 -2.783012 8 C s
281 2.773608 11 C px 444 2.740112 17 C py
Vector 446 Occ=0.000000D+00 E= 4.087206D+00
MO Center= 5.3D-01, 3.9D+00, 3.6D-05, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
503 0.859510 20 H pz 506 -0.792738 20 H pz
523 -0.591246 22 H pz 526 0.516523 22 H pz
513 -0.442559 21 H pz 78 0.426728 3 C d -1
516 0.404256 21 H pz 67 0.377066 3 C pz
73 -0.367036 3 C d -1 129 -0.330556 5 C d 1
Vector 447 Occ=0.000000D+00 E= 4.095020D+00
MO Center= -7.4D-01, 2.5D+00, -4.2D-06, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 10.197243 7 C s 64 9.347628 3 C s
145 -8.650543 6 C s 91 -8.213070 4 C s
118 6.455677 5 C s 37 -6.325162 2 C s
173 5.064956 7 C px 146 3.968346 6 C px
119 -3.812407 5 C px 38 -3.438626 2 C px
Vector 448 Occ=0.000000D+00 E= 4.096403D+00
MO Center= 7.3D-02, -4.2D+00, 2.0D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
543 0.997175 24 H pz 546 -0.849127 24 H pz
533 0.557839 23 H pz 424 0.437220 16 C d -1
536 -0.430322 23 H pz 429 -0.423828 16 C d -1
179 -0.323999 7 C pz 418 0.310876 16 C pz
449 -0.305522 17 C pz 206 0.276434 8 C pz
Vector 449 Occ=0.000000D+00 E= 4.097437D+00
MO Center= -4.9D-01, -1.2D+00, 3.8D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 5.342549 16 C s 253 4.812024 10 C s
442 -4.493828 17 C s 388 -3.779374 15 C s
443 -3.208688 17 C px 91 3.036074 4 C s
64 -2.760573 3 C s 95 2.709480 4 C s
255 -2.646513 10 C py 254 2.531171 10 C px
Vector 450 Occ=0.000000D+00 E= 4.120362D+00
MO Center= 2.0D+00, 3.2D+00, 1.2D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
523 0.916787 22 H pz 526 -0.850760 22 H pz
513 -0.655449 21 H pz 516 0.651360 21 H pz
152 -0.607559 6 C pz 179 0.602306 7 C pz
121 0.560021 5 C pz 94 -0.495641 4 C pz
134 -0.464040 5 C d 1 44 -0.402087 2 C pz
Vector 451 Occ=0.000000D+00 E= 4.124363D+00
MO Center= 2.2D-01, -2.4D-01, 1.8D-05, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 4.313669 13 C s 118 4.214663 5 C s
173 -3.811129 7 C px 146 -3.726641 6 C px
388 -3.600663 15 C s 172 -3.152252 7 C s
415 2.659090 16 C s 91 -2.571306 4 C s
419 -2.446550 16 C s 338 2.418368 13 C s
Vector 452 Occ=0.000000D+00 E= 4.148049D+00
MO Center= 2.1D-01, -6.3D-01, 6.2D-05, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.251335 11 C px 280 -6.063619 11 C s
254 5.976945 10 C px 145 5.405251 6 C s
253 5.073899 10 C s 151 4.250884 6 C py
201 -4.171454 8 C py 173 -3.868148 7 C px
146 -3.642717 6 C px 95 -3.413456 4 C s
Vector 453 Occ=0.000000D+00 E= 4.154690D+00
MO Center= 1.2D+00, -4.1D+00, 1.4D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 1.013358 23 H pz 536 -0.925304 23 H pz
260 -0.608626 10 C pz 543 -0.578496 24 H pz
391 0.565903 15 C pz 546 0.562026 24 H pz
287 0.556095 11 C pz 341 -0.495741 13 C pz
418 -0.465547 16 C pz 449 0.453067 17 C pz
Vector 454 Occ=0.000000D+00 E= 4.174953D+00
MO Center= 5.2D-03, 3.0D-01, 9.7D-05, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 8.759070 11 C s 172 -6.704259 7 C s
253 -6.095231 10 C s 37 5.323346 2 C s
254 -4.897061 10 C px 281 -4.294818 11 C px
415 -4.209483 16 C s 388 3.637475 15 C s
335 3.244798 13 C px 334 -3.135852 13 C s
Vector 455 Occ=0.000000D+00 E= 4.181136D+00
MO Center= -1.9D-01, 4.4D-03, 6.9D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 -7.412045 11 C s 253 7.310257 10 C s
200 -5.324200 8 C px 254 4.829776 10 C px
199 -4.089578 8 C s 281 3.822044 11 C px
255 3.781721 10 C py 415 3.778180 16 C s
95 -3.450124 4 C s 388 -3.410507 15 C s
Vector 456 Occ=0.000000D+00 E= 4.202798D+00
MO Center= -3.3D-01, -6.4D-01, 1.4D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 -4.875436 17 C s 253 4.557113 10 C s
415 3.480612 16 C s 281 3.073304 11 C px
388 -2.929323 15 C s 280 -2.779721 11 C s
91 2.763922 4 C s 37 2.733380 2 C s
64 -2.655811 3 C s 417 2.666148 16 C py
Vector 457 Occ=0.000000D+00 E= 4.219223D+00
MO Center= 6.4D-02, 4.8D-01, 4.6D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 7.073842 11 C s 253 -5.396767 10 C s
334 -4.873992 13 C s 419 -4.518954 16 C s
254 -3.943112 10 C px 205 3.797086 8 C py
388 3.735272 15 C s 37 3.661177 2 C s
415 -3.503904 16 C s 258 -3.484769 10 C px
Vector 458 Occ=0.000000D+00 E= 4.242359D+00
MO Center= -2.4D-01, 7.0D-01, 1.9D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 12.744914 7 C s 145 -11.205401 6 C s
37 -6.396553 2 C s 118 6.124140 5 C s
91 -5.412334 4 C s 199 -5.047587 8 C s
64 4.710604 3 C s 253 4.686793 10 C s
442 -3.539637 17 C s 173 3.250443 7 C px
Vector 459 Occ=0.000000D+00 E= 4.252504D+00
MO Center= -6.9D-01, -1.2D+00, 4.2D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 4.174661 17 C s 199 -3.643301 8 C s
254 -2.558192 10 C px 255 2.541782 10 C py
253 -2.317561 10 C s 282 -2.293565 11 C py
334 -2.256964 13 C s 388 2.202937 15 C s
145 -2.178743 6 C s 172 2.102708 7 C s
Vector 460 Occ=0.000000D+00 E= 4.300186D+00
MO Center= 5.2D-01, -5.6D-01, 4.6D-05, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 6.155677 5 C s 145 -5.253500 6 C s
334 -4.858320 13 C s 91 -4.783722 4 C s
280 4.335019 11 C s 172 3.938953 7 C s
205 3.485670 8 C py 388 3.465962 15 C s
258 -3.266880 10 C px 95 -2.877484 4 C s
Vector 461 Occ=0.000000D+00 E= 4.327646D+00
MO Center= -8.8D-03, 2.9D-01, 1.8D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 5.146644 10 C s 442 -4.504552 17 C s
199 -4.353176 8 C s 280 -3.855218 11 C s
334 3.793936 13 C s 118 -3.576917 5 C s
205 -3.328448 8 C py 255 -2.986477 10 C py
91 2.717315 4 C s 174 -2.670381 7 C py
Vector 462 Occ=0.000000D+00 E= 4.344596D+00
MO Center= -1.1D+00, 2.2D+00, 1.8D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 6.392181 7 C s 199 -5.223598 8 C s
95 4.678501 4 C s 118 4.497029 5 C s
145 -3.747171 6 C s 69 -3.050929 3 C px
37 -2.693809 2 C s 415 -2.617830 16 C s
442 2.595197 17 C s 255 2.498678 10 C py
Vector 463 Occ=0.000000D+00 E= 4.351064D+00
MO Center= -6.7D-01, -3.9D-01, 1.7D-04, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 12.032162 10 C s 442 -8.383725 17 C s
280 -7.443125 11 C s 172 -6.176074 7 C s
37 4.033149 2 C s 334 3.673332 13 C s
178 -3.590060 7 C py 145 3.541940 6 C s
415 3.414554 16 C s 68 -3.223579 3 C s
Vector 464 Occ=0.000000D+00 E= 4.365883D+00
MO Center= -2.8D-01, -8.6D-02, 2.0D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.566846 2 C s 307 4.213663 12 O s
281 -4.041016 11 C px 280 -2.815479 11 C s
254 -2.700405 10 C px 334 2.645141 13 C s
286 -2.322348 11 C py 469 -2.164904 18 O s
444 -2.149794 17 C py 64 -2.036627 3 C s
Vector 465 Occ=0.000000D+00 E= 4.389838D+00
MO Center= 2.2D-01, -2.1D-01, 3.1D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.670134 3 C s 415 -4.495173 16 C s
118 4.143161 5 C s 37 -3.446473 2 C s
91 -3.317602 4 C s 95 3.306721 4 C s
145 -2.869855 6 C s 147 -2.882317 6 C py
420 -2.816760 16 C px 120 -2.679689 5 C py
Vector 466 Occ=0.000000D+00 E= 4.400390D+00
MO Center= -3.5D-01, 4.8D-01, 1.7D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -3.695984 3 C s 95 3.621154 4 C s
64 3.446883 3 C s 122 3.033255 5 C s
120 -2.995899 5 C py 199 2.640961 8 C s
258 2.591200 10 C px 146 -2.525732 6 C px
174 2.357226 7 C py 145 -2.294398 6 C s
Vector 467 Occ=0.000000D+00 E= 4.422835D+00
MO Center= -4.5D-02, 1.7D+00, 1.4D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 6.931157 10 C s 118 -6.100694 5 C s
37 5.299165 2 C s 64 -4.866516 3 C s
91 4.845454 4 C s 442 -4.510910 17 C s
145 4.170475 6 C s 39 4.084261 2 C py
120 -3.995410 5 C py 65 3.652417 3 C px
Vector 468 Occ=0.000000D+00 E= 4.442208D+00
MO Center= 1.2D-01, -9.0D-01, 1.5D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.715441 6 C px 173 3.113779 7 C px
174 -2.683824 7 C py 254 -2.470371 10 C px
37 2.368097 2 C s 39 -2.264736 2 C py
336 -2.156160 13 C py 95 -2.137852 4 C s
201 2.140195 8 C py 199 -2.110972 8 C s
Vector 469 Occ=0.000000D+00 E= 4.463514D+00
MO Center= 3.8D-01, 1.6D+00, 1.5D-05, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 5.817511 5 C s 39 -5.250692 2 C py
145 -5.228846 6 C s 68 4.686680 3 C s
172 -4.466894 7 C s 37 4.291305 2 C s
173 4.146507 7 C px 177 3.818904 7 C px
122 -3.577625 5 C s 253 3.484750 10 C s
Vector 470 Occ=0.000000D+00 E= 4.483788D+00
MO Center= 2.8D-01, -1.6D+00, 1.2D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 -5.372875 16 C px 91 5.335720 4 C s
444 4.604866 17 C py 172 -4.306703 7 C s
336 -4.202872 13 C py 389 -4.098884 15 C px
118 -3.471742 5 C s 254 3.217424 10 C px
281 3.231480 11 C px 95 -3.155365 4 C s
Vector 471 Occ=0.000000D+00 E= 4.493943D+00
MO Center= 1.4D-01, -7.3D-01, 1.8D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 6.427131 16 C s 174 6.162143 7 C py
91 -5.830316 4 C s 444 5.647494 17 C py
39 5.315179 2 C py 95 5.321457 4 C s
37 -5.227689 2 C s 254 5.088911 10 C px
64 4.750850 3 C s 65 4.000667 3 C px
Vector 472 Occ=0.000000D+00 E= 4.505508D+00
MO Center= 3.5D-01, 6.0D-01, 1.5D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 6.601971 7 C px 146 6.052089 6 C px
120 5.404651 5 C py 281 -5.325748 11 C px
254 -5.234902 10 C px 255 -5.217346 10 C py
444 -5.065368 17 C py 39 -4.981705 2 C py
280 4.671521 11 C s 442 -4.580568 17 C s
Vector 473 Occ=0.000000D+00 E= 4.526841D+00
MO Center= 2.2D-02, -1.0D+00, 2.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 4.828854 17 C s 173 4.677497 7 C px
146 4.616965 6 C px 388 4.166538 15 C s
255 4.015309 10 C py 200 -3.979855 8 C px
444 3.912998 17 C py 174 -3.337864 7 C py
120 3.271718 5 C py 415 -3.211681 16 C s
Vector 474 Occ=0.000000D+00 E= 4.616443D+00
MO Center= 5.4D-01, -2.3D-01, 1.8D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 4.895829 15 C s 95 4.448313 4 C s
91 -3.403495 4 C s 185 -3.385621 7 C d -2
416 -2.624306 16 C px 149 -2.414038 6 C s
415 -2.420313 16 C s 54 2.369280 2 C d 2
150 -2.310430 6 C px 158 -2.292126 6 C d -2
Vector 475 Occ=0.000000D+00 E= 4.681936D+00
MO Center= 2.9D-01, 1.6D+00, -2.6D-05, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 4.942804 11 C s 415 -3.553406 16 C s
508 3.368764 21 H s 388 3.333978 15 C s
172 -3.187708 7 C s 37 3.157390 2 C s
145 3.031721 6 C s 253 -2.869201 10 C s
104 -2.769941 4 C d -2 254 -2.496105 10 C px
Vector 476 Occ=0.000000D+00 E= 4.703294D+00
MO Center= 4.0D-01, -1.3D+00, 7.8D-05, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 3.989765 6 C s 173 -3.760641 7 C px
146 -3.710776 6 C px 172 -3.461853 7 C s
280 2.848993 11 C s 415 -2.585754 16 C s
151 2.454651 6 C py 91 2.423193 4 C s
286 2.415902 11 C py 351 2.290194 13 C d 2
Vector 477 Occ=0.000000D+00 E= 4.821503D+00
MO Center= 5.7D-01, 9.3D-01, 4.6D-05, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 3.856510 10 C s 388 -3.821847 15 C s
307 -2.555540 12 O s 95 2.445317 4 C s
91 -2.433120 4 C s 151 -2.291444 6 C py
280 -2.293030 11 C s 172 2.237242 7 C s
281 2.141891 11 C px 97 -2.022456 4 C py
Vector 478 Occ=0.000000D+00 E= 4.859170D+00
MO Center= 1.9D-02, 2.1D+00, -5.1D-06, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.428663 3 C s 118 -3.254716 5 C s
498 -2.801927 20 H s 151 2.667596 6 C py
253 2.582732 10 C s 280 -2.371317 11 C s
286 2.187815 11 C py 257 2.094450 10 C s
178 2.054379 7 C py 176 -1.989037 7 C s
Vector 479 Occ=0.000000D+00 E= 4.895297D+00
MO Center= 1.9D-02, -1.9D+00, 1.7D-04, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 4.213175 16 C s 538 -3.144648 24 H s
307 2.863341 12 O s 432 -2.189899 16 C d 2
176 1.954104 7 C s 428 1.872096 16 C d -2
266 -1.827637 10 C d -2 419 1.833905 16 C s
95 1.806805 4 C s 443 -1.741966 17 C px
Vector 480 Occ=0.000000D+00 E= 4.955382D+00
MO Center= 6.9D-01, 5.9D-01, 5.6D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 5.635373 11 C py 257 4.857667 10 C s
176 -4.818270 7 C s 95 4.317669 4 C s
149 -4.238819 6 C s 151 4.139246 6 C py
41 -3.763018 2 C s 205 2.785693 8 C py
177 2.747815 7 C px 43 -2.706725 2 C py
Vector 481 Occ=0.000000D+00 E= 5.087663D+00
MO Center= 5.7D-01, -1.7D+00, 1.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 2.706052 7 C s 419 2.403704 16 C s
286 -2.385613 11 C py 199 2.208684 8 C s
393 2.018003 15 C px 95 1.998567 4 C s
340 1.979347 13 C py 284 -1.920769 11 C s
338 -1.885272 13 C s 37 -1.856120 2 C s
Vector 482 Occ=0.000000D+00 E= 5.141235D+00
MO Center= -1.7D+00, 2.2D+00, -3.0D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.420038 1 O pz 5 -1.133893 1 O pz
44 -1.122509 2 C pz 13 -1.031325 1 O pz
179 0.783123 7 C pz 306 -0.697329 12 O pz
17 0.612432 1 O pz 310 0.573415 12 O pz
302 0.553159 12 O pz 71 0.506693 3 C pz
Vector 483 Occ=0.000000D+00 E= 5.159906D+00
MO Center= 8.0D-01, 6.3D-01, -2.3D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 1.420987 12 O pz 179 1.113353 7 C pz
302 -1.117980 12 O pz 310 -1.093899 12 O pz
152 -0.895792 6 C pz 44 -0.752841 2 C pz
9 0.718719 1 O pz 314 0.678699 12 O pz
5 -0.569895 1 O pz 287 -0.513508 11 C pz
Vector 484 Occ=0.000000D+00 E= 5.180056D+00
MO Center= 5.1D-01, 3.5D+00, -1.6D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.794047 3 C s 70 1.766952 3 C py
115 1.739013 5 C px 69 -1.670697 3 C px
95 1.562933 4 C s 145 -1.566584 6 C s
123 -1.530831 5 C px 61 1.409308 3 C px
88 1.394744 4 C px 500 -1.381946 20 H s
Vector 485 Occ=0.000000D+00 E= 5.182982D+00
MO Center= -2.2D+00, -2.6D+00, 5.8D-04, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
468 1.559515 18 O pz 449 -1.294643 17 C pz
464 -1.245448 18 O pz 260 1.203682 10 C pz
472 -1.122179 18 O pz 476 0.652308 18 O pz
422 0.573130 16 C pz 287 -0.396285 11 C pz
445 0.390204 17 C pz 256 -0.361728 10 C pz
Vector 486 Occ=0.000000D+00 E= 5.192874D+00
MO Center= 6.1D-01, 3.5D-01, 1.8D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 2.216151 10 C px 91 -1.872354 4 C s
393 1.775362 15 C px 340 1.760391 13 C py
149 -1.720908 6 C s 170 1.617062 7 C py
444 1.614843 17 C py 281 1.599034 11 C px
197 1.577520 8 C py 280 -1.579228 11 C s
Vector 487 Occ=0.000000D+00 E= 5.233861D+00
MO Center= -2.4D+00, 5.4D-02, 1.4D-04, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.601104 9 O pz 221 -1.274896 9 O pz
206 -1.110359 8 C pz 229 -1.108819 9 O pz
233 0.745063 9 O pz 179 0.564132 7 C pz
260 0.443586 10 C pz 202 0.382831 8 C pz
175 -0.270607 7 C pz 256 -0.271488 10 C pz
Vector 488 Occ=0.000000D+00 E= 5.234441D+00
MO Center= 1.3D+00, 1.6D+00, 6.7D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 4.541142 4 C s 118 4.086185 5 C s
91 -3.673560 4 C s 64 2.580047 3 C s
147 -2.008771 6 C py 392 1.820024 15 C s
420 -1.804910 16 C px 393 -1.768734 15 C px
151 -1.693384 6 C py 43 -1.585490 2 C py
Vector 489 Occ=0.000000D+00 E= 5.253025D+00
MO Center= 5.2D-01, -2.4D+00, 1.8D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 2.961676 5 C s 176 2.403623 7 C s
257 -2.261400 10 C s 415 -2.219409 16 C s
91 -1.905258 4 C s 388 1.883206 15 C s
64 1.752316 3 C s 147 -1.712776 6 C py
421 1.635765 16 C py 338 -1.580303 13 C s
Vector 490 Occ=0.000000D+00 E= 5.298152D+00
MO Center= 3.0D+00, -1.9D+00, -3.1D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
341 1.572243 13 C pz 360 -1.561862 14 O pz
287 -1.413982 11 C pz 356 1.244634 14 O pz
364 1.081631 14 O pz 260 0.915716 10 C pz
395 -0.823549 15 C pz 368 -0.760044 14 O pz
449 -0.651828 17 C pz 422 0.557605 16 C pz
Vector 491 Occ=0.000000D+00 E= 5.351662D+00
MO Center= 4.9D-01, -1.2D+00, 8.0D-05, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 2.728306 17 C py 266 -2.049619 10 C d -2
412 -2.048558 16 C px 385 -1.767266 15 C px
251 1.744230 10 C py 332 -1.554588 13 C py
293 -1.514361 11 C d -2 116 1.502646 5 C py
455 1.411680 17 C d -2 282 1.387615 11 C py
Vector 492 Occ=0.000000D+00 E= 5.395206D+00
MO Center= 6.5D-02, 1.6D+00, 1.1D-05, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.833633 2 C py 116 -2.310007 5 C py
185 -2.059638 7 C d -2 61 2.046567 3 C px
201 1.996929 8 C py 88 1.975008 4 C px
170 1.823811 7 C py 440 1.715142 17 C py
158 -1.624603 6 C d -2 50 1.491677 2 C d -2
Vector 493 Occ=0.000000D+00 E= 5.564540D+00
MO Center= 1.1D+00, -1.2D+00, -1.2D-04, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 3.795102 10 C py 145 -3.391896 6 C s
282 -3.318926 11 C py 419 2.984926 16 C s
336 -2.911190 13 C py 118 2.845830 5 C s
280 2.849350 11 C s 338 -2.816782 13 C s
201 2.777850 8 C py 199 -2.666702 8 C s
Vector 494 Occ=0.000000D+00 E= 5.662890D+00
MO Center= -7.9D-01, 2.0D-01, -4.2D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 5.841030 7 C px 201 5.802357 8 C py
254 -5.250717 10 C px 146 4.483028 6 C px
280 4.010793 11 C s 281 -3.996409 11 C px
145 -3.498205 6 C s 336 2.599610 13 C py
189 2.489014 7 C d 2 174 2.327414 7 C py
Vector 495 Occ=0.000000D+00 E= 5.753143D+00
MO Center= -1.4D+00, 2.7D-01, -4.5D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 6.464001 4 C s 254 -3.889105 10 C px
281 -3.906982 11 C px 43 -3.687895 2 C py
444 -3.079371 17 C py 336 2.962082 13 C py
174 2.866911 7 C py 420 -2.845332 16 C px
393 -2.812125 15 C px 37 -2.742972 2 C s
Vector 496 Occ=0.000000D+00 E= 5.794400D+00
MO Center= 8.5D-01, -7.7D-02, -1.3D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.380868 11 C px 254 3.306859 10 C px
307 -3.229156 12 O s 336 -2.846439 13 C py
253 2.164323 10 C s 95 2.119983 4 C s
146 2.095137 6 C px 444 2.030521 17 C py
270 1.676790 10 C d 2 297 -1.666570 11 C d 2
Vector 497 Occ=0.000000D+00 E= 5.813580D+00
MO Center= -2.2D+00, -7.5D-01, 2.3D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
469 2.693945 18 O s 255 -2.352602 10 C py
442 -2.216264 17 C s 10 -1.979387 1 O s
16 -1.715971 1 O py 232 -1.722628 9 O py
475 -1.663807 18 O py 286 -1.622021 11 C py
259 -1.540863 10 C py 37 1.478589 2 C s
Vector 498 Occ=0.000000D+00 E= 6.192672D+00
MO Center= 1.7D+00, -1.4D+00, -1.5D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 3.461676 14 O s 286 -2.423426 11 C py
95 -2.124562 4 C s 331 -1.954950 13 C px
358 -1.661201 14 O px 254 1.617049 10 C px
149 1.563849 6 C s 281 1.516165 11 C px
307 -1.519599 12 O s 351 -1.522881 13 C d 2
Vector 499 Occ=0.000000D+00 E= 6.277332D+00
MO Center= -2.1D+00, 5.0D-01, 6.7D-05, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 2.662214 4 C s 226 -2.609711 9 O s
199 2.456329 8 C s 196 -1.857571 8 C px
43 -1.789267 2 C py 281 -1.472079 11 C px
223 -1.329403 9 O px 253 -1.253354 10 C s
448 1.255425 17 C py 203 -1.228211 8 C s
Vector 500 Occ=0.000000D+00 E= 6.293443D+00
MO Center= -1.1D+00, 4.4D-01, -4.2D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.679026 9 O s 173 -2.307432 7 C px
37 -2.259001 2 C s 54 2.213205 2 C d 2
39 2.006305 2 C py 185 -1.918353 7 C d -2
176 -1.858417 7 C s 361 -1.867183 14 O s
254 1.825922 10 C px 200 1.772830 8 C px
Vector 501 Occ=0.000000D+00 E= 6.312406D+00
MO Center= -1.6D+00, -1.4D+00, 3.0D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 3.976844 9 O s 442 -3.942506 17 C s
255 -3.463371 10 C py 200 3.032140 8 C px
459 2.574287 17 C d 2 444 -2.433709 17 C py
266 2.353723 10 C d -2 196 2.208674 8 C px
254 -2.046828 10 C px 361 2.045583 14 O s
Vector 502 Occ=0.000000D+00 E= 6.373889D+00
MO Center= 9.0D-01, 2.3D-01, -1.7D-04, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 -3.157290 7 C py 37 2.914648 2 C s
118 -2.741127 5 C s 255 -2.547053 10 C py
147 2.293304 6 C py 442 -2.128346 17 C s
39 -2.039354 2 C py 172 -1.984186 7 C s
282 1.972604 11 C py 173 1.888741 7 C px
Vector 503 Occ=0.000000D+00 E= 6.967640D+00
MO Center= -2.4D+00, 7.3D-02, 1.1D-04, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 1.108051 9 O d -1 240 -0.583257 9 O d -1
179 0.429855 7 C pz 260 -0.428315 10 C pz
213 0.307067 8 C d -1 449 0.307594 17 C pz
44 -0.301499 2 C pz 287 0.238436 11 C pz
152 -0.227636 6 C pz 316 -0.152344 12 O d -1
Vector 504 Occ=0.000000D+00 E= 6.993715D+00
MO Center= -2.3D+00, 2.6D+00, -3.2D-04, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.112391 1 O d -1 24 -0.682863 1 O d -1
51 0.300866 2 C d -1 496 0.255903 19 H pz
318 -0.242762 12 O d 1 13 -0.208249 1 O pz
179 -0.189788 7 C pz 323 0.144914 12 O d 1
80 -0.139557 3 C d 1 44 0.121875 2 C pz
Vector 505 Occ=0.000000D+00 E= 7.023218D+00
MO Center= 9.1D-01, -2.2D+00, 3.8D-05, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 0.854794 14 O d -1 478 0.715902 18 O d -1
375 -0.440935 14 O d -1 483 -0.432933 18 O d -1
348 0.220728 13 C d -1 556 -0.168449 25 H pz
456 0.143708 17 C d -1 372 0.129611 14 O d 1
472 0.127866 18 O pz 260 0.126075 10 C pz
Vector 506 Occ=0.000000D+00 E= 7.036065D+00
MO Center= 4.1D-01, -1.7D+00, 7.6D-05, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 -0.732439 18 O d -1 370 0.667359 14 O d -1
318 -0.531177 12 O d 1 483 0.449551 18 O d -1
375 -0.350331 14 O d -1 323 0.335700 12 O d 1
348 0.209755 13 C d -1 456 -0.206722 17 C d -1
310 0.199601 12 O pz 159 0.191427 6 C d -1
Vector 507 Occ=0.000000D+00 E= 7.054272D+00
MO Center= -2.4D+00, 2.5D+00, -3.0D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.123392 1 O d 1 26 -0.746702 1 O d 1
53 -0.439265 2 C d 1 13 0.343833 1 O pz
186 -0.162342 7 C d -1 179 0.160071 7 C pz
316 0.151199 12 O d -1 188 0.147099 7 C d 1
78 0.145469 3 C d -1 260 0.139260 10 C pz
Vector 508 Occ=0.000000D+00 E= 7.062965D+00
MO Center= 8.2D-01, -3.8D-01, -9.3D-05, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 0.935332 12 O d 1 323 -0.610271 12 O d 1
478 -0.461783 18 O d -1 310 -0.379840 12 O pz
294 0.299686 11 C d -1 483 0.291782 18 O d -1
159 -0.280310 6 C d -1 370 0.251409 14 O d -1
372 0.235848 14 O d 1 267 -0.221759 10 C d -1
Vector 509 Occ=0.000000D+00 E= 7.078637D+00
MO Center= -2.4D+00, 8.6D-02, 1.1D-04, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 2.855622 4 C s 199 -2.769791 8 C s
200 -2.392777 8 C px 37 2.343518 2 C s
253 2.324527 10 C s 442 1.916381 17 C s
174 -1.897623 7 C py 255 1.749892 10 C py
172 1.711732 7 C s 226 -1.448761 9 O s
Vector 510 Occ=0.000000D+00 E= 7.089051D+00
MO Center= -2.2D+00, -2.5D+00, 5.8D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
480 1.122444 18 O d 1 485 -0.734605 18 O d 1
458 -0.427163 17 C d 1 472 0.332131 18 O pz
316 -0.183876 12 O d -1 260 0.157583 10 C pz
478 -0.156746 18 O d -1 269 0.150612 10 C d 1
429 -0.147807 16 C d -1 267 0.135086 10 C d -1
Vector 511 Occ=0.000000D+00 E= 7.130626D+00
MO Center= 3.1D+00, -1.9D+00, -3.3D-04, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 5.511451 11 C s 253 -4.015673 10 C s
388 3.794373 15 C s 254 -3.388524 10 C px
415 -3.167690 16 C s 281 -2.800912 11 C px
335 2.457870 13 C px 361 -1.938081 14 O s
443 1.748972 17 C px 334 -1.614993 13 C s
Vector 512 Occ=0.000000D+00 E= 7.177416D+00
MO Center= 1.6D+00, -1.2D-01, -2.1D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 1.041072 12 O d -1 321 -0.779891 12 O d -1
372 -0.376356 14 O d 1 161 -0.363234 6 C d 1
296 0.323155 11 C d 1 269 0.248492 10 C d 1
188 -0.246743 7 C d 1 377 0.237751 14 O d 1
159 -0.233013 6 C d -1 213 0.216503 8 C d -1
Vector 513 Occ=0.000000D+00 E= 7.218057D+00
MO Center= -2.3D+00, 4.0D-02, 9.9D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 1.133814 9 O d 1 242 -0.841957 9 O d 1
215 -0.616380 8 C d 1 229 0.532377 9 O pz
186 0.295732 7 C d -1 267 -0.297204 10 C d -1
318 0.196006 12 O d 1 198 -0.183611 8 C pz
269 0.172750 10 C d 1 456 -0.168858 17 C d -1
Vector 514 Occ=0.000000D+00 E= 7.252023D+00
MO Center= 1.6D+00, 1.3D-01, -2.2D-04, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 6.538419 6 C s 280 5.458017 11 C s
172 -4.675648 7 C s 253 -3.919514 10 C s
173 -2.562113 7 C px 146 -2.343300 6 C px
118 -2.104057 5 C s 91 1.971698 4 C s
254 -1.864163 10 C px 307 -1.693889 12 O s
Vector 515 Occ=0.000000D+00 E= 7.280303D+00
MO Center= -2.4D+00, 2.6D+00, -3.1D-04, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.841344 2 C s 172 -4.013986 7 C s
64 -3.766832 3 C s 10 -3.673658 1 O s
118 -2.416699 5 C s 145 2.138870 6 C s
91 2.102012 4 C s 95 2.111469 4 C s
205 1.808879 8 C py 488 1.625946 19 H s
Vector 516 Occ=0.000000D+00 E= 7.282843D+00
MO Center= 2.9D+00, -1.7D+00, -3.0D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 1.065089 14 O d 1 377 -0.780383 14 O d 1
350 -0.568345 13 C d 1 364 -0.469984 14 O pz
316 0.414777 12 O d -1 321 -0.349643 12 O d -1
294 -0.305878 11 C d -1 296 0.229792 11 C d 1
267 0.191734 10 C d -1 333 0.182909 13 C pz
Vector 517 Occ=0.000000D+00 E= 7.322046D+00
MO Center= -2.2D+00, -2.5D+00, 5.7D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 6.463643 17 C s 469 -3.547469 18 O s
253 -3.427759 10 C s 415 -3.300062 16 C s
205 -1.833730 8 C py 548 1.625621 25 H s
470 -1.617054 18 O px 37 -1.562284 2 C s
419 1.528744 16 C s 473 -1.449624 18 O s
Vector 518 Occ=0.000000D+00 E= 7.415687D+00
MO Center= -2.4D+00, 4.3D-01, 4.8D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 5.369815 8 C s 226 -3.024071 9 O s
227 -1.979038 9 O px 230 -1.934497 9 O s
253 -1.578373 10 C s 172 -1.508518 7 C s
442 -1.277613 17 C s 37 -1.123869 2 C s
216 1.056043 8 C d 2 255 -1.037323 10 C py
Vector 519 Occ=0.000000D+00 E= 7.437846D+00
MO Center= -2.2D+00, 1.1D+00, -8.6D-05, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.187313 8 C s 174 1.375224 7 C py
95 -1.323719 4 C s 50 1.279764 2 C d -2
173 1.223963 7 C px 12 1.072671 1 O py
14 -1.011147 1 O s 226 -0.952362 9 O s
18 -0.927815 1 O d -2 38 -0.904291 2 C px
Vector 520 Occ=0.000000D+00 E= 7.456751D+00
MO Center= -1.0D+00, -1.2D+00, 1.6D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 3.609608 8 C s 255 -1.611718 10 C py
172 -1.596486 7 C s 95 -1.406807 4 C s
254 1.261124 10 C px 334 1.239454 13 C s
253 -1.175377 10 C s 145 1.133155 6 C s
392 -1.048448 15 C s 455 -0.968549 17 C d -2
Vector 521 Occ=0.000000D+00 E= 7.495513D+00
MO Center= 1.7D+00, -1.5D+00, -2.1D-04, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 6.272076 13 C s 442 -3.189952 17 C s
361 -3.118468 14 O s 388 -2.148352 15 C s
415 1.975656 16 C s 255 -1.965236 10 C py
362 1.957801 14 O px 365 -1.579011 14 O s
281 -1.295675 11 C px 280 -1.278055 11 C s
Vector 522 Occ=0.000000D+00 E= 7.500690D+00
MO Center= -1.1D+00, -6.5D-01, 5.2D-05, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 2.883504 13 C s 173 -2.001055 7 C px
212 1.519462 8 C d -2 95 1.495130 4 C s
361 -1.422173 14 O s 145 1.268126 6 C s
254 1.225934 10 C px 286 1.181971 11 C py
41 -1.162955 2 C s 201 -1.151000 8 C py
Vector 523 Occ=0.000000D+00 E= 7.520278D+00
MO Center= 1.5D+00, -1.8D+00, -1.2D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 1.934300 6 C s 151 -1.689189 6 C py
340 -1.534740 13 C py 420 -1.529589 16 C px
347 1.429580 13 C d -2 419 -1.342175 16 C s
446 -1.344179 17 C s 393 -1.249423 15 C px
338 1.174899 13 C s 334 -1.088132 13 C s
Vector 524 Occ=0.000000D+00 E= 7.616511D+00
MO Center= -2.4D+00, 2.6D+00, -3.0D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
488 -2.351945 19 H s 64 2.316280 3 C s
39 -2.076734 2 C py 145 -1.943199 6 C s
12 1.890592 1 O py 38 -1.767268 2 C px
419 1.769533 16 C s 14 -1.708832 1 O s
338 -1.675900 13 C s 11 -1.654870 1 O px
Vector 525 Occ=0.000000D+00 E= 7.659968D+00
MO Center= -2.2D+00, -2.5D+00, 5.7D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.078655 4 C s 280 2.531084 11 C s
254 -2.296078 10 C px 548 2.263748 25 H s
415 -2.241403 16 C s 444 -2.023871 17 C py
443 1.995896 17 C px 471 1.971610 18 O py
420 -1.851532 16 C px 473 1.816524 18 O s
Vector 526 Occ=0.000000D+00 E= 7.731967D+00
MO Center= 1.5D+00, 1.1D-01, -2.0D-04, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 4.214509 11 C s 253 -3.479169 10 C s
254 -3.371904 10 C px 281 -3.295210 11 C px
145 3.160010 6 C s 307 -2.535627 12 O s
309 -1.675782 12 O py 158 -1.544860 6 C d -2
297 1.508522 11 C d 2 185 -1.400429 7 C d -2
Vector 527 Occ=0.000000D+00 E= 7.783945D+00
MO Center= 1.6D+00, 8.4D-02, -2.2D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 4.270026 6 C px 281 -4.151685 11 C px
173 3.962376 7 C px 309 -3.710523 12 O py
254 -3.580141 10 C px 201 2.870709 8 C py
172 2.769519 7 C s 145 -2.190116 6 C s
282 -2.119345 11 C py 253 -1.922807 10 C s
Vector 528 Occ=0.000000D+00 E= 2.377162D+01
MO Center= 4.4D-01, 1.3D+00, 1.3D-05, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.063276 8 C s 253 -1.546595 10 C s
172 -1.522510 7 C s 340 1.020904 13 C py
338 -0.988618 13 C s 419 0.930794 16 C s
83 -0.904837 4 C s 122 -0.880188 5 C s
393 0.846893 15 C px 82 0.831624 4 C s
Vector 529 Occ=0.000000D+00 E= 2.393793D+01
MO Center= 3.0D-01, -1.0D+00, 1.3D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -1.943436 11 C py 176 1.922701 7 C s
257 -1.726973 10 C s 151 -1.616649 6 C py
41 1.484471 2 C s 338 -1.101621 13 C s
380 -1.014818 15 C s 254 0.994371 10 C px
149 0.987828 6 C s 446 -0.961517 17 C s
Vector 530 Occ=0.000000D+00 E= 2.410013D+01
MO Center= -3.7D-01, 8.3D-01, -3.1D-06, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 1.331954 8 C px 164 -1.138172 7 C s
255 -1.096394 10 C py 191 1.051127 8 C s
163 1.034107 7 C s 226 0.999833 9 O s
442 -1.000518 17 C s 190 -0.951983 8 C s
29 0.818086 2 C s 174 0.815961 7 C py
Vector 531 Occ=0.000000D+00 E= 2.414057D+01
MO Center= 4.2D-01, 2.8D+00, -1.4D-05, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.470074 3 C s 55 -1.333078 3 C s
145 1.164640 6 C s 110 -1.111552 5 C s
109 1.007944 5 C s 137 0.980717 6 C s
136 -0.887031 6 C s 254 0.854940 10 C px
173 -0.798318 7 C px 281 0.753002 11 C px
Vector 532 Occ=0.000000D+00 E= 2.416940D+01
MO Center= 1.2D-01, -2.2D-01, 9.4D-05, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.109981 2 C s 176 1.053371 7 C s
257 -1.009602 10 C s 434 -0.983511 17 C s
83 -0.951618 4 C s 245 0.943255 10 C s
380 0.901202 15 C s 433 0.890067 17 C s
29 0.865814 2 C s 82 0.861426 4 C s
Vector 533 Occ=0.000000D+00 E= 2.419068D+01
MO Center= 9.4D-01, -1.7D+00, 7.3D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 1.586459 11 C s 326 -1.439119 13 C s
325 1.302000 13 C s 272 1.142935 11 C s
271 -1.033490 11 C s 254 -0.939400 10 C px
335 0.847038 13 C px 253 -0.777657 10 C s
407 0.768229 16 C s 434 -0.754552 17 C s
Vector 534 Occ=0.000000D+00 E= 2.421537D+01
MO Center= 6.5D-01, 1.5D+00, 4.1D-05, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.172664 4 C s 83 1.053582 4 C s
110 -1.031140 5 C s 82 -0.952658 4 C s
109 0.933145 5 C s 56 -0.754697 3 C s
173 -0.747712 7 C px 137 0.738220 6 C s
253 0.727399 10 C s 119 0.714145 5 C px
Vector 535 Occ=0.000000D+00 E= 2.425399D+01
MO Center= 4.1D-01, -1.7D+00, 1.1D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
380 1.209443 15 C s 407 -1.152916 16 C s
379 -1.094499 15 C s 406 1.042744 16 C s
335 0.931087 13 C px 282 -0.886098 11 C py
255 0.804182 10 C py 443 0.793278 17 C px
174 0.782338 7 C py 245 -0.773731 10 C s
Vector 536 Occ=0.000000D+00 E= 2.427860D+01
MO Center= 1.2D-01, 1.7D-01, 5.9D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 1.783930 8 C s 164 -1.080417 7 C s
407 1.009824 16 C s 163 0.972768 7 C s
172 -0.962281 7 C s 255 -0.916726 10 C py
406 -0.911406 16 C s 83 0.815075 4 C s
82 -0.733491 4 C s 56 0.728178 3 C s
Vector 537 Occ=0.000000D+00 E= 2.435173D+01
MO Center= 1.3D-01, 1.7D+00, -3.2D-05, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.359470 2 C s 28 -1.216894 2 C s
110 -1.167918 5 C s 109 1.048965 5 C s
33 -0.908594 2 C s 281 -0.880958 11 C px
137 -0.872669 6 C s 136 0.781446 6 C s
114 0.748826 5 C s 95 -0.719756 4 C s
Vector 538 Occ=0.000000D+00 E= 2.440153D+01
MO Center= 2.3D-01, -1.3D+00, 8.6D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 1.166320 17 C s 176 1.097828 7 C s
245 1.096533 10 C s 326 -1.080426 13 C s
257 -1.045251 10 C s 433 -1.044327 17 C s
244 -0.983302 10 C s 325 0.968372 13 C s
205 -0.924515 8 C py 438 -0.779174 17 C s
Vector 539 Occ=0.000000D+00 E= 2.443619D+01
MO Center= 2.6D-01, -2.7D-01, -2.3D-05, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.486418 4 C s 272 1.322429 11 C s
280 1.238544 11 C s 271 -1.182538 11 C s
174 -1.053151 7 C py 146 1.019681 6 C px
191 -0.998111 8 C s 205 -1.001991 8 C py
254 -0.984705 10 C px 164 -0.939687 7 C s
Vector 540 Occ=0.000000D+00 E= 2.447993D+01
MO Center= -3.6D-01, -4.4D-01, 4.3D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 1.559543 8 C s 190 -1.389643 8 C s
255 -1.280519 10 C py 145 -1.144178 6 C s
281 -1.083367 11 C px 195 -1.057787 8 C s
266 -0.955787 10 C d -2 442 -0.956437 17 C s
307 0.821954 12 O s 245 0.804033 10 C s
Vector 541 Occ=0.000000D+00 E= 5.014944D+01
MO Center= -2.4D+00, 2.7D+00, -3.2D-04, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -2.341027 1 O s 1 2.236358 1 O s
38 -1.456130 2 C px 145 -1.246855 6 C s
10 -1.179697 1 O s 173 1.078053 7 C px
64 1.015410 3 C s 91 -0.990640 4 C s
174 0.932105 7 C py 199 0.740982 8 C s
Vector 542 Occ=0.000000D+00 E= 5.018650D+01
MO Center= -2.2D+00, -2.5D+00, 5.6D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
461 -2.271386 18 O s 460 2.170148 18 O s
443 -1.396149 17 C px 469 -1.140743 18 O s
280 -1.080633 11 C s 255 -0.954734 10 C py
415 0.928554 16 C s 254 0.913322 10 C px
388 -0.875505 15 C s 199 0.749626 8 C s
Vector 543 Occ=0.000000D+00 E= 5.021783D+01
MO Center= 4.9D-01, -1.6D-02, -1.1D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 -1.938988 12 O s 298 1.849244 12 O s
199 1.551626 8 C s 307 -1.323628 12 O s
218 -1.165578 9 O s 217 1.114219 9 O s
311 -1.057417 12 O s 254 0.872842 10 C px
147 -0.853941 6 C py 281 0.698039 11 C px
Vector 544 Occ=0.000000D+00 E= 5.030012D+01
MO Center= 9.1D-01, -1.1D+00, -1.4D-04, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 1.821307 11 C s 353 -1.752683 14 O s
352 1.674933 14 O s 253 -1.600216 10 C s
200 1.430654 8 C px 218 1.419279 9 O s
217 -1.354103 9 O s 335 1.159642 13 C px
174 1.099391 7 C py 388 1.025173 15 C s
Vector 545 Occ=0.000000D+00 E= 5.031689D+01
MO Center= 8.1D-01, -7.2D-01, -1.5D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 1.492173 14 O s 352 -1.425434 14 O s
218 1.395061 9 O s 217 -1.330500 9 O s
200 1.312822 8 C px 255 -1.294668 10 C py
145 1.187536 6 C s 299 -1.169428 12 O s
298 1.112742 12 O s 282 1.062724 11 C py
center of mass
--------------
x = 0.00019894 y = -0.02381622 z = 0.00004585
moments of inertia (a.u.)
------------------
4983.057851262342 441.994296487606 0.161050848824
441.994296487606 2498.321596583021 0.217955721515
0.161050848824 0.217955721515 7481.379332690984
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -1.612937 -0.721936 -0.721936 -0.169065
1 0 1 0 2.540432 1.295411 1.295411 -0.050390
1 0 0 1 0.000845 -0.003427 -0.003427 0.007699
2 2 0 0 -109.897086 -704.833594 -704.833594 1299.770101
2 1 1 0 11.120039 112.723129 112.723129 -214.326220
2 1 0 1 -0.000466 0.042923 0.042923 -0.086312
2 0 2 0 -79.290164 -1387.471151 -1387.471151 2695.652139
2 0 1 1 -0.002294 0.058266 0.058266 -0.118826
2 0 0 2 -80.719349 -40.359691 -40.359691 0.000033
Line search:
step= 1.00 grad=-8.7D-07 hess= 3.9D-07 energy= -876.028326 mode=accept
new step= 1.00 predicted energy= -876.028326
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 5
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -2.45362485 2.72922154 -0.00032549
2 C 6.0000 -1.09180228 2.63474971 -0.00012898
3 C 6.0000 -0.32473529 3.79482088 -0.00000622
4 C 6.0000 1.06996055 3.71902600 0.00010707
5 C 6.0000 1.70324198 2.49694986 0.00004125
6 C 6.0000 0.92542859 1.32861968 -0.00009337
7 C 6.0000 -0.48139333 1.35674211 -0.00011261
8 C 6.0000 -1.23991228 0.07403185 0.00004231
9 O 8.0000 -2.46427078 0.05906634 0.00011089
10 C 6.0000 -0.40926976 -1.14725634 0.00012432
11 C 6.0000 0.99591124 -1.04094020 -0.00007458
12 O 8.0000 1.61720108 0.18656089 -0.00021626
13 C 6.0000 1.93534508 -2.14376554 -0.00013039
14 O 8.0000 3.18981677 -1.98094941 -0.00033637
15 C 6.0000 1.27620280 -3.40780634 0.00008342
16 C 6.0000 -0.10935398 -3.54076006 0.00030680
17 C 6.0000 -0.96303245 -2.44960105 0.00036173
18 O 8.0000 -2.34105492 -2.63355485 0.00060209
19 H 1.0000 -2.67924469 3.66464728 0.00014005
20 H 1.0000 -0.82142493 4.75839408 -0.00003358
21 H 1.0000 1.65352624 4.63048133 0.00023016
22 H 1.0000 2.77836332 2.39814677 0.00008247
23 H 1.0000 1.90573913 -4.28870903 0.00005414
24 H 1.0000 -0.54532861 -4.53733532 0.00043675
25 H 1.0000 -2.48517967 -3.58390935 0.00136099
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 1253.2733481384
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1690651133 -0.0503895199 0.0076994978
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 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
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 25
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
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: 556
number of shells: 240
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 21.0 434
C 0.70 49 21.0 434
H 0.35 45 22.0 434
Grid pruning is: on
Number of quadrature shells: 1197
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 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89223E-08
Largest S eigenvalue : 9.05175E-06
!! The overlap matrix has 11 vectors deemed linearly dependent with
eigenvalues:
5.89D-08 1.97D-07 2.67D-07 3.17D-07 1.14D-06 1.18D-06 2.41D-06 3.17D-06
3.72D-06 4.31D-06 9.05D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Time after variat. SCF: 2310.5
Time prior to 1st pass: 2310.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.08 62080388
Stack Space remaining (MW): 62.26 62255468
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -876.0283258973 -2.13D+03 4.42D-06 1.14D-06 2330.1
d= 0,ls=0.0,diis 2 -876.0283252805 6.17D-07 3.27D-06 6.63D-06 2349.8
Total DFT energy = -876.028325280508
One electron energy = -3701.479514116711
Coulomb energy = 1688.734748868354
Exchange-Corr. energy = -116.556908170503
Nuclear repulsion energy = 1253.273348138351
Numeric. integr. density = 125.999981518632
Total iterative time = 39.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.906096D+01
MO Center= -2.5D+00, 2.7D+00, -3.3D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551327 1 O s 2 0.469583 1 O s
38 -0.026069 2 C px
Vector 2 Occ=2.000000D+00 E=-1.906070D+01
MO Center= 1.6D+00, 1.9D-01, -2.2D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.551332 12 O s 299 0.469479 12 O s
307 -0.029982 12 O s 199 0.025794 8 C s
Vector 3 Occ=2.000000D+00 E=-1.901794D+01
MO Center= -2.3D+00, -2.6D+00, 6.0D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
460 0.551334 18 O s 461 0.469586 18 O s
443 -0.026649 17 C px
Vector 4 Occ=2.000000D+00 E=-1.896226D+01
MO Center= -2.5D+00, 5.9D-02, 1.1D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.551307 9 O s 218 0.469576 9 O s
200 -0.034455 8 C px
Vector 5 Occ=2.000000D+00 E=-1.889303D+01
MO Center= 3.2D+00, -2.0D+00, -3.4D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 0.551333 14 O s 353 0.469608 14 O s
335 0.027053 13 C px
Vector 6 Occ=2.000000D+00 E=-1.014813D+01
MO Center= -1.1D+00, 2.6D+00, -1.3D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.563031 2 C s 29 0.462939 2 C s
Vector 7 Occ=2.000000D+00 E=-1.013935D+01
MO Center= 9.3D-01, 1.3D+00, -9.3D-05, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.563003 6 C s 137 0.462876 6 C s
145 -0.028637 6 C s 141 0.025406 6 C s
Vector 8 Occ=2.000000D+00 E=-1.013106D+01
MO Center= -1.2D+00, 7.4D-02, 4.2D-05, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.563086 8 C s 191 0.462745 8 C s
195 0.026271 8 C s
Vector 9 Occ=2.000000D+00 E=-1.009406D+01
MO Center= 1.0D+00, -1.0D+00, -7.5D-05, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.562986 11 C s 272 0.462912 11 C s
280 -0.033332 11 C s 276 0.025174 11 C s
Vector 10 Occ=2.000000D+00 E=-1.008948D+01
MO Center= -9.6D-01, -2.4D+00, 3.6D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
433 0.563008 17 C s 434 0.462903 17 C s
438 0.025121 17 C s
Vector 11 Occ=2.000000D+00 E=-1.008799D+01
MO Center= 1.1D+00, 3.7D+00, 1.1D-04, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.562670 4 C s 83 0.462920 4 C s
Vector 12 Occ=2.000000D+00 E=-1.007556D+01
MO Center= -3.2D-01, 3.8D+00, -6.2D-06, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.562494 3 C s 56 0.462720 3 C s
176 -0.028878 7 C s 257 0.026730 10 C s
Vector 13 Occ=2.000000D+00 E=-1.007529D+01
MO Center= -4.8D-01, 1.4D+00, -1.1D-04, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.562664 7 C s 164 0.462709 7 C s
95 0.035339 4 C s 172 -0.032998 7 C s
168 0.026706 7 C s
Vector 14 Occ=2.000000D+00 E=-1.006841D+01
MO Center= 1.7D+00, 2.5D+00, 4.1D-05, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.562782 5 C s 110 0.462936 5 C s
Vector 15 Occ=2.000000D+00 E=-1.006667D+01
MO Center= 1.9D+00, -2.1D+00, -1.3D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.563023 13 C s 326 0.462892 13 C s
286 -0.027916 11 C py
Vector 16 Occ=2.000000D+00 E=-1.005141D+01
MO Center= -4.1D-01, -1.1D+00, 1.2D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.562901 10 C s 245 0.462882 10 C s
253 -0.026912 10 C s 249 0.026489 10 C s
Vector 17 Occ=2.000000D+00 E=-1.003680D+01
MO Center= -1.1D-01, -3.5D+00, 3.1D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.562792 16 C s 407 0.462973 16 C s
176 0.028432 7 C s 257 -0.027314 10 C s
Vector 18 Occ=2.000000D+00 E=-1.001938D+01
MO Center= 1.3D+00, -3.4D+00, 8.3D-05, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
379 0.562792 15 C s 380 0.463041 15 C s
Vector 19 Occ=2.000000D+00 E=-9.862000D-01
MO Center= 1.4D+00, 2.5D-01, -1.7D-04, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 0.489515 12 O s 307 0.451920 12 O s
141 0.176185 6 C s 299 -0.172626 12 O s
276 0.137663 11 C s 298 -0.107996 12 O s
174 -0.106557 7 C py 311 0.100917 12 O s
147 0.096919 6 C py 255 0.093945 10 C py
Vector 20 Occ=2.000000D+00 E=-9.735398D-01
MO Center= -2.2D+00, 2.8D+00, -2.2D-04, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.502953 1 O s 10 0.419881 1 O s
2 -0.175522 1 O s 33 0.175769 2 C s
38 0.125595 2 C px 145 0.113464 6 C s
1 -0.109772 1 O s 173 -0.103115 7 C px
487 0.089919 19 H s 172 -0.074758 7 C s
Vector 21 Occ=2.000000D+00 E=-9.241640D-01
MO Center= -2.1D+00, -2.6D+00, 6.5D-04, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
465 0.496663 18 O s 469 0.418683 18 O s
461 -0.173428 18 O s 438 0.162886 17 C s
443 0.132454 17 C px 280 0.124258 11 C s
254 -0.118938 10 C px 460 -0.108479 18 O s
547 0.091117 25 H s 222 0.090115 9 O s
Vector 22 Occ=2.000000D+00 E=-8.977255D-01
MO Center= -2.1D+00, -3.1D-02, 1.1D-04, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.463747 9 O s 226 0.378181 9 O s
195 0.260100 8 C s 218 -0.162772 9 O s
465 -0.110739 18 O s 223 0.109248 9 O px
217 -0.101872 9 O s 191 -0.099706 8 C s
196 -0.093243 8 C px 200 0.088698 8 C px
Vector 23 Occ=2.000000D+00 E=-8.192704D-01
MO Center= 2.7D+00, -2.0D+00, -2.6D-04, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 0.458043 14 O s 361 0.377221 14 O s
330 0.269707 13 C s 353 -0.161073 14 O s
326 -0.103575 13 C s 358 -0.101769 14 O px
352 -0.100845 14 O s 331 0.080796 13 C px
335 -0.080805 13 C px 253 0.073324 10 C s
Vector 24 Occ=2.000000D+00 E=-7.592987D-01
MO Center= 3.7D-01, 2.5D+00, -2.8D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.225999 4 C s 114 0.206413 5 C s
60 0.203422 3 C s 141 0.179998 6 C s
168 0.180063 7 C s 33 0.170819 2 C s
172 0.135331 7 C s 118 0.120719 5 C s
64 0.116396 3 C s 307 -0.103368 12 O s
Vector 25 Occ=2.000000D+00 E=-7.074349D-01
MO Center= 1.1D-01, -1.7D+00, 1.2D-04, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.257438 10 C s 438 0.192722 17 C s
276 0.191259 11 C s 411 0.187486 16 C s
280 0.143732 11 C s 253 0.142221 10 C s
384 0.141824 15 C s 357 -0.120503 14 O s
361 -0.115208 14 O s 465 -0.102665 18 O s
Vector 26 Occ=2.000000D+00 E=-6.691775D-01
MO Center= 9.9D-02, 1.9D+00, -1.5D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.294448 7 C s 87 -0.245965 4 C s
60 -0.154910 3 C s 172 0.155277 7 C s
95 -0.133616 4 C s 141 0.130436 6 C s
114 -0.124131 5 C s 164 -0.113245 7 C s
222 -0.104300 9 O s 91 -0.102364 4 C s
Vector 27 Occ=2.000000D+00 E=-6.547788D-01
MO Center= 4.2D-01, 1.3D+00, -1.4D-05, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.225178 3 C s 141 -0.222712 6 C s
114 -0.216500 5 C s 33 0.190486 2 C s
411 -0.143024 16 C s 145 -0.135082 6 C s
276 0.129478 11 C s 305 -0.121128 12 O py
118 -0.104576 5 C s 384 -0.103026 15 C s
Vector 28 Occ=2.000000D+00 E=-6.247919D-01
MO Center= 9.5D-02, -8.6D-01, 9.6D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 -0.232372 16 C s 249 0.227809 10 C s
384 -0.209251 15 C s 33 -0.157775 2 C s
415 -0.137674 16 C s 114 0.123933 5 C s
276 0.117455 11 C s 87 0.115992 4 C s
253 0.113862 10 C s 195 0.103737 8 C s
Vector 29 Occ=2.000000D+00 E=-5.817540D-01
MO Center= 3.7D-01, -6.2D-01, 6.4D-05, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
438 0.217004 17 C s 276 -0.196294 11 C s
60 0.152597 3 C s 330 -0.152540 13 C s
384 -0.141685 15 C s 357 0.139169 14 O s
361 0.133034 14 O s 249 0.125049 10 C s
305 0.122460 12 O py 172 -0.116258 7 C s
Vector 30 Occ=2.000000D+00 E=-5.438270D-01
MO Center= -2.5D-01, 9.8D-01, 5.7D-06, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.201168 2 C s 114 0.152494 5 C s
384 -0.150309 15 C s 195 -0.146109 8 C s
438 0.139208 17 C s 95 0.124108 4 C s
60 -0.111120 3 C s 118 0.110574 5 C s
170 0.107501 7 C py 87 -0.105284 4 C s
Vector 31 Occ=2.000000D+00 E=-5.349193D-01
MO Center= 3.3D-01, 2.2D-01, 5.4D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.183736 4 C s 411 0.178509 16 C s
141 -0.151364 6 C s 330 -0.136269 13 C s
60 -0.117474 3 C s 168 0.114509 7 C s
257 0.114060 10 C s 91 0.112264 4 C s
176 -0.111582 7 C s 68 0.099489 3 C s
Vector 32 Occ=2.000000D+00 E=-5.045774D-01
MO Center= -4.2D-01, 9.0D-01, -5.6D-05, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.147148 1 O px 173 -0.146427 7 C px
384 0.143963 15 C s 8 -0.125370 1 O py
195 0.122100 8 C s 69 -0.113741 3 C px
11 0.112309 1 O px 169 -0.110217 7 C px
33 0.109596 2 C s 68 -0.109114 3 C s
Vector 33 Occ=2.000000D+00 E=-4.743197D-01
MO Center= -1.2D-01, -3.2D-01, 1.8D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 0.156085 16 C s 114 0.150565 5 C s
438 -0.144042 17 C s 415 0.136358 16 C s
87 -0.132329 4 C s 330 -0.127217 13 C s
195 0.110427 8 C s 467 -0.109178 18 O py
338 -0.106552 13 C s 251 0.101243 10 C py
Vector 34 Occ=2.000000D+00 E=-4.558611D-01
MO Center= -3.4D-01, -7.6D-01, 1.7D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 0.200243 10 C px 384 -0.148668 15 C s
145 0.142723 6 C s 257 0.131897 10 C s
467 -0.131065 18 O py 250 0.127663 10 C px
415 0.128292 16 C s 176 -0.122378 7 C s
151 0.121523 6 C py 305 0.121932 12 O py
Vector 35 Occ=2.000000D+00 E=-4.345180D-01
MO Center= 1.6D-01, 2.2D-01, 2.2D-05, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.162133 8 C s 330 0.146342 13 C s
286 0.130819 11 C py 249 -0.129903 10 C s
176 -0.126295 7 C s 257 0.119794 10 C s
197 0.106216 8 C py 170 -0.101867 7 C py
222 -0.099371 9 O s 277 0.097670 11 C px
Vector 36 Occ=2.000000D+00 E=-4.095497D-01
MO Center= -8.3D-01, 1.1D+00, 3.2D-05, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.153843 4 C s 7 0.152241 1 O px
34 -0.151546 2 C px 141 0.151725 6 C s
169 0.122981 7 C px 11 0.108357 1 O px
69 -0.107385 3 C px 30 -0.105276 2 C px
3 0.103790 1 O px 303 -0.103880 12 O s
Vector 37 Occ=2.000000D+00 E=-3.988500D-01
MO Center= 4.3D-01, 2.1D+00, -5.8D-06, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.211637 4 C s 88 -0.173284 4 C px
61 0.139705 3 C px 10 0.130482 1 O s
143 0.129760 6 C py 84 -0.123603 4 C px
116 -0.124206 5 C py 149 -0.115548 6 C s
8 -0.107885 1 O py 43 -0.107770 2 C py
Vector 38 Occ=2.000000D+00 E=-3.790343D-01
MO Center= 1.5D-01, 1.0D+00, 3.5D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.149701 13 C s 62 -0.130377 3 C py
195 0.127380 8 C s 35 0.116228 2 C py
498 -0.110548 20 H s 115 -0.103070 5 C px
168 -0.099402 7 C s 89 -0.096785 4 C py
518 -0.095431 22 H s 7 0.093443 1 O px
Vector 39 Occ=2.000000D+00 E=-3.632491D-01
MO Center= -2.9D-01, 1.2D-01, 1.4D-04, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.151204 10 C px 466 0.135801 18 O px
277 -0.126523 11 C px 197 0.107718 8 C py
276 0.104262 11 C s 246 0.103031 10 C px
470 0.102579 18 O px 95 0.100158 4 C s
169 -0.100657 7 C px 439 -0.099974 17 C px
Vector 40 Occ=2.000000D+00 E=-3.579373D-01
MO Center= 1.8D-01, -1.1D+00, 1.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
413 0.153497 16 C py 538 -0.135190 24 H s
438 0.134157 17 C s 280 -0.126977 11 C s
332 -0.113255 13 C py 305 -0.111848 12 O py
409 0.108086 16 C py 278 0.105673 11 C py
439 0.104606 17 C px 467 -0.100928 18 O py
Vector 41 Occ=2.000000D+00 E=-3.485885D-01
MO Center= 5.4D-01, 8.0D-01, -1.4D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.247473 12 O pz 310 0.213581 12 O pz
302 0.168035 12 O pz 144 0.165020 6 C pz
179 -0.123972 7 C pz 171 0.111218 7 C pz
140 0.108148 6 C pz 279 0.106051 11 C pz
36 0.100241 2 C pz 9 0.093947 1 O pz
Vector 42 Occ=2.000000D+00 E=-3.375453D-01
MO Center= 7.3D-02, -1.3D+00, 1.4D-04, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 0.165343 15 C px 412 -0.152912 16 C px
469 -0.148032 18 O s 197 -0.125674 8 C py
95 -0.123351 4 C s 381 0.117572 15 C px
465 -0.114324 18 O s 467 -0.113484 18 O py
170 0.110193 7 C py 408 -0.109700 16 C px
Vector 43 Occ=2.000000D+00 E=-3.157343D-01
MO Center= -2.1D-01, 1.3D+00, -3.1D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.224569 4 C s 10 0.180514 1 O s
8 -0.161020 1 O py 115 0.134645 5 C px
43 -0.133950 2 C py 6 0.118921 1 O s
12 -0.116042 1 O py 4 -0.112954 1 O py
7 -0.111788 1 O px 143 -0.111757 6 C py
Vector 44 Occ=2.000000D+00 E=-3.122444D-01
MO Center= -9.7D-01, 2.0D+00, 3.3D-05, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.274863 1 O pz 13 0.237957 1 O pz
5 0.187532 1 O pz 36 0.187636 2 C pz
306 -0.175209 12 O pz 310 -0.151616 12 O pz
32 0.122481 2 C pz 302 -0.118728 12 O pz
40 0.106966 2 C pz 63 0.094224 3 C pz
Vector 45 Occ=2.000000D+00 E=-2.984071D-01
MO Center= 3.9D-01, -2.3D-01, 1.4D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
413 0.136262 16 C py 89 0.130266 4 C py
116 -0.125777 5 C py 538 -0.121452 24 H s
95 -0.116267 4 C s 385 -0.097460 15 C px
409 0.097723 16 C py 440 -0.094368 17 C py
498 -0.092362 20 H s 85 0.091278 4 C py
Vector 46 Occ=2.000000D+00 E=-2.933192D-01
MO Center= -1.4D+00, 6.8D-01, 3.2D-05, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -0.291471 9 O s 223 0.272623 9 O px
196 -0.199892 8 C px 219 0.194719 9 O px
222 -0.184423 9 O s 227 0.177052 9 O px
304 -0.149796 12 O px 200 -0.140012 8 C px
192 -0.137321 8 C px 308 -0.124530 12 O px
Vector 47 Occ=2.000000D+00 E=-2.858915D-01
MO Center= 2.9D-01, 3.2D-01, 3.1D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.131515 4 C s 115 -0.128668 5 C px
251 0.128390 10 C py 386 0.120768 15 C py
498 0.109866 20 H s 205 -0.103044 8 C py
528 -0.103409 23 H s 62 0.102365 3 C py
518 -0.102507 22 H s 88 0.101287 4 C px
Vector 48 Occ=2.000000D+00 E=-2.810080D-01
MO Center= -1.0D+00, -1.3D+00, 2.0D-04, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
468 0.209341 18 O pz 472 0.183774 18 O pz
441 0.168771 17 C pz 464 0.143305 18 O pz
198 0.139509 8 C pz 225 0.139966 9 O pz
252 0.123220 10 C pz 229 0.120970 9 O pz
306 -0.113154 12 O pz 437 0.109458 17 C pz
Vector 49 Occ=2.000000D+00 E=-2.717187D-01
MO Center= -8.0D-01, 1.3D+00, -2.5D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.183638 1 O py 10 -0.182272 1 O s
7 0.153316 1 O px 12 0.135613 1 O py
11 0.130947 1 O px 61 0.131504 3 C px
4 0.128419 1 O py 88 -0.123920 4 C px
176 0.116758 7 C s 35 -0.115992 2 C py
Vector 50 Occ=2.000000D+00 E=-2.581563D-01
MO Center= -3.8D-01, -6.3D-01, 1.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.171087 18 O px 469 -0.167480 18 O s
95 -0.153288 4 C s 467 -0.148151 18 O py
470 0.142614 18 O px 462 0.118469 18 O px
471 -0.108706 18 O py 361 0.106372 14 O s
465 -0.105480 18 O s 463 -0.103827 18 O py
Vector 51 Occ=2.000000D+00 E=-2.522527D-01
MO Center= -1.4D+00, -3.9D-01, 1.2D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 0.225813 9 O pz 198 0.197791 8 C pz
229 0.186919 9 O pz 468 -0.156021 18 O pz
221 0.153457 9 O pz 9 -0.140921 1 O pz
472 -0.133324 18 O pz 194 0.132286 8 C pz
202 0.123670 8 C pz 13 -0.121623 1 O pz
Vector 52 Occ=2.000000D+00 E=-2.415430D-01
MO Center= 1.4D+00, -1.0D+00, -5.2D-05, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 0.221222 12 O px 308 0.188898 12 O px
358 0.182516 14 O px 307 0.160064 12 O s
300 0.153585 12 O px 361 0.147117 14 O s
362 0.135110 14 O px 281 -0.127585 11 C px
354 0.128075 14 O px 142 -0.119359 6 C px
Vector 53 Occ=2.000000D+00 E=-2.389903D-01
MO Center= -3.2D-02, 1.3D+00, 3.1D-05, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 -0.173977 4 C pz 9 0.172925 1 O pz
468 -0.160321 18 O pz 13 0.156586 1 O pz
117 -0.153806 5 C pz 472 -0.141477 18 O pz
94 -0.129932 4 C pz 5 0.118381 1 O pz
63 -0.116794 3 C pz 86 -0.113456 4 C pz
Vector 54 Occ=2.000000D+00 E=-2.278914D-01
MO Center= -1.7D-02, -2.4D+00, 2.2D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 -0.159903 17 C py 95 0.147238 4 C s
469 0.140427 18 O s 386 -0.138204 15 C py
467 0.130506 18 O py 528 0.128308 23 H s
413 0.126561 16 C py 444 -0.121431 17 C py
205 -0.117009 8 C py 176 0.114362 7 C s
Vector 55 Occ=2.000000D+00 E=-2.158678D-01
MO Center= 1.7D+00, -1.6D+00, -1.3D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 0.227142 14 O px 361 0.215128 14 O s
331 -0.171487 13 C px 304 -0.167989 12 O px
354 0.161674 14 O px 362 0.154130 14 O px
308 -0.140831 12 O px 357 0.132000 14 O s
277 0.125424 11 C px 307 -0.121014 12 O s
Vector 56 Occ=2.000000D+00 E=-2.123382D-01
MO Center= 9.8D-01, -9.6D-01, 3.6D-05, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 0.193404 13 C pz 360 0.169033 14 O pz
468 -0.158782 18 O pz 364 0.145878 14 O pz
472 -0.142889 18 O pz 329 0.127498 13 C pz
306 -0.126538 12 O pz 387 0.124701 15 C pz
337 0.118129 13 C pz 356 0.115922 14 O pz
Vector 57 Occ=2.000000D+00 E=-1.497847D-01
MO Center= 6.2D-01, -5.3D-01, -1.4D-06, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.196905 14 O pz 364 0.173989 14 O pz
252 -0.158979 10 C pz 468 0.155422 18 O pz
171 0.144101 7 C pz 472 0.144555 18 O pz
356 0.135219 14 O pz 144 0.121223 6 C pz
256 -0.120369 10 C pz 175 0.114459 7 C pz
Vector 58 Occ=2.000000D+00 E=-1.478599D-01
MO Center= -3.0D-01, -9.8D-02, 6.2D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.188987 7 C pz 225 -0.164493 9 O pz
175 0.152948 7 C pz 229 -0.149366 9 O pz
414 0.137694 16 C pz 468 -0.138151 18 O pz
472 -0.130769 18 O pz 90 -0.123024 4 C pz
167 0.123473 7 C pz 221 -0.112830 9 O pz
Vector 59 Occ=2.000000D+00 E=-1.359475D-01
MO Center= -9.9D-02, 1.3D+00, -4.1D-06, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.187213 5 C pz 9 0.172787 1 O pz
121 0.169526 5 C pz 13 0.167683 1 O pz
63 -0.160203 3 C pz 36 -0.156540 2 C pz
67 -0.149265 3 C pz 40 -0.136616 2 C pz
113 0.123967 5 C pz 414 0.124103 16 C pz
Vector 60 Occ=2.000000D+00 E=-1.166659D-01
MO Center= -1.8D+00, -5.6D-03, 8.0D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.383859 9 O py 228 0.369393 9 O py
220 0.268278 9 O py 201 -0.208774 8 C py
257 0.202264 10 C s 205 0.187250 8 C py
176 -0.185596 7 C s 446 0.176751 17 C s
151 0.161850 6 C py 286 0.130940 11 C py
Vector 61 Occ=2.000000D+00 E=-1.083098D-01
MO Center= 1.2D-01, -6.8D-01, 6.1D-05, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 0.189298 10 C pz 306 -0.161504 12 O pz
414 -0.159460 16 C pz 256 0.158146 10 C pz
310 -0.156683 12 O pz 225 -0.146185 9 O pz
418 -0.144363 16 C pz 387 -0.142357 15 C pz
229 -0.136418 9 O pz 260 0.132109 10 C pz
Vector 62 Occ=2.000000D+00 E=-7.030801D-02
MO Center= 2.7D+00, -2.0D+00, -2.7D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.388489 14 O py 363 0.375854 14 O py
392 0.277375 15 C s 355 0.271701 14 O py
284 -0.251471 11 C s 340 0.234870 13 C py
95 0.198849 4 C s 336 -0.191450 13 C py
124 -0.167543 5 C py 149 -0.156184 6 C s
Vector 63 Occ=2.000000D+00 E=-2.682649D-02
MO Center= 1.1D+00, -2.1D+00, 8.7D-06, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.268222 11 C pz 360 -0.245916 14 O pz
364 -0.237640 14 O pz 445 -0.210199 17 C pz
395 0.201760 15 C pz 441 -0.194360 17 C pz
283 0.184211 11 C pz 341 -0.184721 13 C pz
260 -0.182662 10 C pz 391 0.177089 15 C pz
Vector 64 Occ=0.000000D+00 E= 5.994684D-02
MO Center= -1.7D-01, 1.3D+00, 2.9D-05, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.372625 4 C pz 125 -0.269820 5 C pz
94 0.251950 4 C pz 202 0.235286 8 C pz
40 -0.228998 2 C pz 44 -0.217155 2 C pz
206 0.205778 8 C pz 121 -0.190374 5 C pz
90 0.183550 4 C pz 229 -0.184019 9 O pz
Vector 65 Occ=0.000000D+00 E= 6.182091D-02
MO Center= -1.4D+00, 5.5D+00, 2.7D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
500 3.521025 20 H s 95 -2.649213 4 C s
70 -2.093270 3 C py 68 -1.759391 3 C s
392 -1.715476 15 C s 178 -1.665548 7 C py
510 1.651146 21 H s 69 1.558101 3 C px
151 -1.409536 6 C py 286 -1.181268 11 C py
Vector 66 Occ=0.000000D+00 E= 8.032368D-02
MO Center= 7.3D-01, 5.2D+00, 5.0D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 5.389155 21 H s 97 -3.968557 4 C py
257 -3.099144 10 C s 151 -2.626181 6 C py
205 -2.548313 8 C py 96 -2.494411 4 C px
176 2.451344 7 C s 446 -2.019696 17 C s
68 -1.771364 3 C s 70 1.614230 3 C py
Vector 67 Occ=0.000000D+00 E= 8.568493D-02
MO Center= -2.0D+00, -5.3D+00, 1.5D-03, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
540 4.000406 24 H s 421 3.164408 16 C py
419 -1.816485 16 C s 286 1.753555 11 C py
259 1.707823 10 C py 68 -1.559239 3 C s
446 -1.375397 17 C s 393 -1.357519 15 C px
550 1.255271 25 H s 122 1.160828 5 C s
Vector 68 Occ=0.000000D+00 E= 8.787276D-02
MO Center= 1.7D-01, 1.5D+00, -3.4D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.774862 3 C pz 152 0.494335 6 C pz
179 -0.462662 7 C pz 98 -0.453753 4 C pz
148 0.309735 6 C pz 67 0.274900 3 C pz
395 0.250404 15 C pz 44 -0.235080 2 C pz
40 -0.230900 2 C pz 144 0.224273 6 C pz
Vector 69 Occ=0.000000D+00 E= 1.051468D-01
MO Center= 9.3D-01, 4.3D+00, 2.9D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
500 6.401779 20 H s 520 -4.914513 22 H s
123 4.791948 5 C px 70 -4.558441 3 C py
177 3.206786 7 C px 69 2.795178 3 C px
151 2.571394 6 C py 42 -2.490105 2 C px
490 -2.320188 19 H s 393 2.293915 15 C px
Vector 70 Occ=0.000000D+00 E= 1.116472D-01
MO Center= 2.8D-01, -5.3D+00, 6.9D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
530 5.323530 23 H s 176 -4.362921 7 C s
394 3.386349 15 C py 419 -3.350418 16 C s
393 -3.148248 15 C px 257 3.098733 10 C s
259 2.836418 10 C py 286 2.775548 11 C py
540 2.404949 24 H s 447 -2.351480 17 C px
Vector 71 Occ=0.000000D+00 E= 1.142492D-01
MO Center= 3.3D-01, 6.7D-01, -8.5D-05, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.767084 5 C pz 152 -0.489124 6 C pz
98 -0.473770 4 C pz 260 0.475754 10 C pz
287 -0.295668 11 C pz 40 0.293921 2 C pz
395 0.264701 15 C pz 121 0.232957 5 C pz
148 -0.218157 6 C pz 283 -0.218263 11 C pz
Vector 72 Occ=0.000000D+00 E= 1.277379D-01
MO Center= 1.0D+00, 3.4D+00, -3.4D-04, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 10.606397 4 C s 149 -7.247673 6 C s
510 7.091729 21 H s 500 -6.601331 20 H s
392 6.476044 15 C s 520 -5.808797 22 H s
97 -5.746235 4 C py 123 4.971010 5 C px
43 -4.561044 2 C py 69 -3.737176 3 C px
Vector 73 Occ=0.000000D+00 E= 1.352961D-01
MO Center= 4.5D-01, 9.3D-01, 8.1D-04, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 4.223487 4 C s 97 -3.950935 4 C py
510 3.961469 21 H s 520 -3.702497 22 H s
530 3.468529 23 H s 151 -3.406717 6 C py
540 -3.338880 24 H s 42 -2.842512 2 C px
394 2.722388 15 C py 123 2.608866 5 C px
Vector 74 Occ=0.000000D+00 E= 1.394844D-01
MO Center= 8.1D-02, 2.4D+00, -4.8D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.993739 8 C pz 260 -1.661700 10 C pz
179 -1.593855 7 C pz 287 1.218652 11 C pz
71 0.902169 3 C pz 125 0.568000 5 C pz
422 0.448745 16 C pz 341 -0.421665 13 C pz
233 -0.369930 9 O pz 44 0.362194 2 C pz
Vector 75 Occ=0.000000D+00 E= 1.406476D-01
MO Center= 1.4D-01, -3.3D+00, 5.3D-03, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
540 7.838372 24 H s 530 -7.081111 23 H s
394 -6.377845 15 C py 421 6.071647 16 C py
176 5.988135 7 C s 95 -5.957967 4 C s
149 5.973212 6 C s 257 -5.980797 10 C s
286 -5.847744 11 C py 41 5.307621 2 C s
Vector 76 Occ=0.000000D+00 E= 1.503165D-01
MO Center= 2.6D-01, -8.3D-01, -3.8D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 1.371402 16 C pz 98 -0.936185 4 C pz
395 -0.723793 15 C pz 449 -0.612662 17 C pz
287 -0.408143 11 C pz 152 0.387501 6 C pz
44 -0.380917 2 C pz 341 0.375217 13 C pz
71 0.361810 3 C pz 445 -0.333727 17 C pz
Vector 77 Occ=0.000000D+00 E= 1.640882D-01
MO Center= -8.8D-01, 1.7D-01, -1.2D-03, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 10.808860 4 C s 151 -8.322318 6 C py
257 -8.098232 10 C s 176 7.918368 7 C s
286 -7.465967 11 C py 284 -6.304624 11 C s
420 -6.256312 16 C px 446 -6.211534 17 C s
448 6.151963 17 C py 540 -4.629953 24 H s
Vector 78 Occ=0.000000D+00 E= 1.678038D-01
MO Center= -1.6D+00, 4.1D+00, -1.8D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 17.604754 4 C s 69 -12.753549 3 C px
286 8.940204 11 C py 149 -8.767164 6 C s
151 7.883490 6 C py 500 -7.744817 20 H s
392 7.173196 15 C s 41 -6.439520 2 C s
43 -6.388002 2 C py 203 -4.167945 8 C s
Vector 79 Occ=0.000000D+00 E= 1.696570D-01
MO Center= -4.7D-01, -9.5D-01, 4.0D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.632201 7 C pz 152 -2.290352 6 C pz
206 -2.194274 8 C pz 260 2.173632 10 C pz
44 -1.826162 2 C pz 71 1.728950 3 C pz
125 1.480721 5 C pz 449 -1.487125 17 C pz
98 -1.153955 4 C pz 395 -0.701019 15 C pz
Vector 80 Occ=0.000000D+00 E= 1.753423D-01
MO Center= 6.8D-02, 1.3D+00, 1.5D-03, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.420139 3 C s 95 -8.030308 4 C s
257 7.504563 10 C s 96 6.657543 4 C px
122 -6.395272 5 C s 446 6.395610 17 C s
420 6.296666 16 C px 510 -6.293100 21 H s
205 6.108069 8 C py 151 6.027417 6 C py
Vector 81 Occ=0.000000D+00 E= 1.771907D-01
MO Center= -6.3D-02, 2.4D+00, -1.6D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.795560 7 C pz 44 -2.458747 2 C pz
152 -1.602908 6 C pz 206 -1.100986 8 C pz
98 1.030012 4 C pz 125 0.706161 5 C pz
422 0.464161 16 C pz 17 0.238983 1 O pz
287 0.233279 11 C pz 94 -0.226859 4 C pz
Vector 82 Occ=0.000000D+00 E= 1.824497D-01
MO Center= 5.5D-01, 1.1D+00, 9.2D-05, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 5.787336 8 C py 500 4.463165 20 H s
176 -4.369360 7 C s 70 -4.169544 3 C py
446 4.072416 17 C s 257 3.606590 10 C s
258 -3.593644 10 C px 421 -3.478422 16 C py
339 -3.450734 13 C px 41 -3.052868 2 C s
Vector 83 Occ=0.000000D+00 E= 1.855401D-01
MO Center= 1.1D+00, 8.5D-01, -2.8D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.868149 5 C pz 98 -1.075873 4 C pz
179 0.995336 7 C pz 152 -0.877744 6 C pz
395 -0.734473 15 C pz 449 0.723397 17 C pz
287 0.649710 11 C pz 341 0.649252 13 C pz
260 -0.531453 10 C pz 422 -0.470624 16 C pz
Vector 84 Occ=0.000000D+00 E= 1.873857D-01
MO Center= 2.0D-01, 2.9D+00, 6.0D-04, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 7.771734 13 C s 419 -7.795143 16 C s
97 6.859632 4 C py 510 -6.868027 21 H s
257 6.565644 10 C s 176 -5.794660 7 C s
205 5.687706 8 C py 150 5.286549 6 C px
42 5.191269 2 C px 68 4.980032 3 C s
Vector 85 Occ=0.000000D+00 E= 1.938634D-01
MO Center= -1.4D+00, -2.9D+00, 1.1D-03, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 7.358589 11 C py 68 -5.939199 3 C s
122 5.052001 5 C s 540 4.970178 24 H s
392 -4.579056 15 C s 421 4.539040 16 C py
151 4.399914 6 C py 69 -4.137254 3 C px
285 4.016522 11 C px 41 -3.834527 2 C s
Vector 86 Occ=0.000000D+00 E= 1.967369D-01
MO Center= -2.9D-01, -9.7D-01, -3.4D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.320858 2 C pz 179 -2.656023 7 C pz
71 -2.501694 3 C pz 260 2.492253 10 C pz
152 2.001145 6 C pz 449 -1.968693 17 C pz
98 1.164320 4 C pz 287 -1.107217 11 C pz
125 -0.954575 5 C pz 337 -0.321317 13 C pz
Vector 87 Occ=0.000000D+00 E= 2.041156D-01
MO Center= 5.2D-01, -1.5D+00, 4.8D-04, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 3.958333 10 C pz 449 -3.191432 17 C pz
287 -2.955871 11 C pz 341 2.365813 13 C pz
98 -1.717655 4 C pz 206 -1.616318 8 C pz
71 1.591148 3 C pz 422 1.517085 16 C pz
44 -0.769405 2 C pz 125 0.661945 5 C pz
Vector 88 Occ=0.000000D+00 E= 2.050229D-01
MO Center= 1.1D+00, 7.3D-01, -5.8D-04, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 14.558503 4 C s 69 -9.200832 3 C px
420 -9.035850 16 C px 500 -8.250277 20 H s
43 -8.016621 2 C py 448 7.753585 17 C py
70 7.577413 3 C py 257 -7.308929 10 C s
205 -7.191082 8 C py 68 -7.079731 3 C s
Vector 89 Occ=0.000000D+00 E= 2.092093D-01
MO Center= 1.0D+00, 3.9D-01, 5.9D-04, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 9.571614 4 C s 123 7.884009 5 C px
177 7.875654 7 C px 520 -7.171909 22 H s
70 -6.877714 3 C py 500 6.054308 20 H s
421 -5.594505 16 C py 124 -5.262631 5 C py
540 -4.928165 24 H s 205 4.792750 8 C py
Vector 90 Occ=0.000000D+00 E= 2.150670D-01
MO Center= 1.2D+00, 8.2D-01, -9.0D-05, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 11.286910 6 C py 123 6.608963 5 C px
446 6.614260 17 C s 95 -5.988797 4 C s
42 -5.597634 2 C px 70 -5.539175 3 C py
420 5.430977 16 C px 257 5.111404 10 C s
286 5.037824 11 C py 393 5.045888 15 C px
Vector 91 Occ=0.000000D+00 E= 2.177370D-01
MO Center= -8.4D-02, -9.7D-01, 4.0D-04, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 18.203288 4 C s 419 10.226902 16 C s
176 10.088079 7 C s 258 9.597822 10 C px
178 -8.330451 7 C py 257 -7.942503 10 C s
338 -7.840749 13 C s 259 -6.917097 10 C py
149 -6.654396 6 C s 124 -6.379879 5 C py
Vector 92 Occ=0.000000D+00 E= 2.217054D-01
MO Center= 4.2D-01, -1.9D+00, -9.1D-05, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 26.281199 4 C s 149 -14.924600 6 C s
392 12.119937 15 C s 124 -8.667184 5 C py
284 -8.671751 11 C s 43 -7.868798 2 C py
203 -7.514574 8 C s 41 -6.363701 2 C s
69 -5.858901 3 C px 97 -5.643900 4 C py
Vector 93 Occ=0.000000D+00 E= 2.232890D-01
MO Center= -2.2D-02, 4.3D-02, 2.6D-04, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.496379 2 C pz 71 -3.415006 3 C pz
179 -3.402038 7 C pz 449 -3.117702 17 C pz
422 2.308082 16 C pz 260 2.103980 10 C pz
98 1.322676 4 C pz 341 -0.952374 13 C pz
287 -0.534321 11 C pz 125 0.348949 5 C pz
Vector 94 Occ=0.000000D+00 E= 2.290817D-01
MO Center= 6.7D-01, 1.5D+00, -7.7D-05, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 24.996212 4 C s 392 17.131443 15 C s
149 -14.107838 6 C s 97 -12.910555 4 C py
43 -12.636943 2 C py 123 10.382756 5 C px
177 10.054966 7 C px 203 -9.084974 8 C s
68 8.199163 3 C s 510 8.168378 21 H s
Vector 95 Occ=0.000000D+00 E= 2.362663D-01
MO Center= 9.0D-01, 1.4D+00, 3.7D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -4.868104 5 C pz 98 4.649025 4 C pz
152 3.982209 6 C pz 260 3.952388 10 C pz
71 -3.823732 3 C pz 287 -3.108035 11 C pz
44 2.937351 2 C pz 449 -2.344006 17 C pz
179 -2.046870 7 C pz 341 1.792125 13 C pz
Vector 96 Occ=0.000000D+00 E= 2.414704D-01
MO Center= 1.4D-01, -9.6D-01, -3.0D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 3.721143 16 C pz 260 3.620281 10 C pz
395 -3.233688 15 C pz 449 -3.091365 17 C pz
206 -2.695359 8 C pz 287 -1.752525 11 C pz
341 1.510421 13 C pz 179 1.395481 7 C pz
98 -0.906317 4 C pz 152 0.871766 6 C pz
Vector 97 Occ=0.000000D+00 E= 2.446734D-01
MO Center= 5.6D-01, 1.3D+00, 2.3D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.742898 3 C s 122 -15.452276 5 C s
95 -15.073651 4 C s 257 13.453383 10 C s
96 12.434239 4 C px 176 -10.827236 7 C s
205 10.628960 8 C py 178 8.961507 7 C py
69 8.401349 3 C px 177 8.394168 7 C px
Vector 98 Occ=0.000000D+00 E= 2.466001D-01
MO Center= 2.6D-01, 1.7D+00, 4.9D-04, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 22.228835 3 C s 122 -18.303221 5 C s
205 12.438736 8 C py 257 11.448894 10 C s
340 9.946532 13 C py 392 9.930486 15 C s
97 -9.346246 4 C py 149 -9.088805 6 C s
176 -9.039233 7 C s 258 -8.353674 10 C px
Vector 99 Occ=0.000000D+00 E= 2.536312D-01
MO Center= 1.2D+00, -8.0D-01, -9.5D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 5.967159 7 C pz 341 -5.904013 13 C pz
395 4.730211 15 C pz 287 4.383364 11 C pz
44 -4.066835 2 C pz 152 -3.758556 6 C pz
422 -3.218099 16 C pz 71 2.793379 3 C pz
98 -2.431614 4 C pz 449 2.378781 17 C pz
Vector 100 Occ=0.000000D+00 E= 2.577352D-01
MO Center= 1.3D+00, -4.4D+00, 3.2D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 16.081278 15 C py 421 -14.574474 16 C py
286 13.659016 11 C py 530 12.033631 23 H s
540 -10.763542 24 H s 41 -8.209063 2 C s
446 7.900472 17 C s 151 7.745541 6 C py
176 -7.418959 7 C s 392 -7.344659 15 C s
Vector 101 Occ=0.000000D+00 E= 2.612392D-01
MO Center= 6.5D-01, 5.0D-01, -2.0D-04, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 40.558390 4 C s 149 -21.548162 6 C s
41 -20.620942 2 C s 392 19.547897 15 C s
69 -16.900765 3 C px 176 -16.335433 7 C s
338 15.862379 13 C s 419 -15.161346 16 C s
43 -14.230852 2 C py 420 -11.293689 16 C px
Vector 102 Occ=0.000000D+00 E= 2.665204D-01
MO Center= 2.7D-01, 3.9D-01, -4.9D-04, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 18.376796 4 C s 448 9.281124 17 C py
178 -8.880779 7 C py 68 -8.233566 3 C s
69 -7.776892 3 C px 259 -7.449937 10 C py
122 7.239955 5 C s 96 -6.841953 4 C px
285 6.790161 11 C px 257 -6.253390 10 C s
Vector 103 Occ=0.000000D+00 E= 2.741193D-01
MO Center= 5.0D-01, -4.1D-01, -2.8D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -15.008492 16 C s 286 -14.594901 11 C py
149 14.319425 6 C s 151 -12.426282 6 C py
338 11.307742 13 C s 95 -11.133662 4 C s
393 -9.847095 15 C px 394 -9.108469 15 C py
124 7.657978 5 C py 446 -7.201324 17 C s
Vector 104 Occ=0.000000D+00 E= 2.807805D-01
MO Center= 4.2D-01, -1.0D+00, -1.1D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 22.746803 3 C s 122 -19.388096 5 C s
284 -17.241639 11 C s 392 16.117638 15 C s
340 15.747990 13 C py 96 13.416568 4 C px
97 -11.673481 4 C py 124 -11.411878 5 C py
149 -11.067672 6 C s 95 10.506257 4 C s
Vector 105 Occ=0.000000D+00 E= 2.821919D-01
MO Center= -6.0D-02, 2.7D-02, -2.1D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 39.365545 4 C s 338 28.213638 13 C s
419 -25.904096 16 C s 69 -22.980935 3 C px
43 -22.470689 2 C py 393 -21.055814 15 C px
41 -20.445007 2 C s 420 -18.718316 16 C px
392 16.513025 15 C s 149 -14.009009 6 C s
Vector 106 Occ=0.000000D+00 E= 2.841432D-01
MO Center= -2.1D-01, -6.3D-01, 3.8D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 4.373746 17 C pz 179 3.370340 7 C pz
422 -2.899861 16 C pz 206 -2.614387 8 C pz
287 -2.036720 11 C pz 260 -1.799010 10 C pz
341 1.290364 13 C pz 395 1.002444 15 C pz
71 -0.720093 3 C pz 125 -0.678865 5 C pz
Vector 107 Occ=0.000000D+00 E= 2.878145D-01
MO Center= 2.6D-01, 2.5D-03, 6.1D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 3.551542 16 C pz 152 3.403404 6 C pz
395 -3.301121 15 C pz 341 3.136425 13 C pz
125 -2.890402 5 C pz 287 -2.840935 11 C pz
449 -2.530192 17 C pz 206 2.019777 8 C pz
98 1.854774 4 C pz 179 -1.434044 7 C pz
Vector 108 Occ=0.000000D+00 E= 2.902122D-01
MO Center= -2.3D-02, -3.7D-01, -2.0D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 6.696096 10 C pz 206 -5.577684 8 C pz
179 3.825528 7 C pz 152 -3.275192 6 C pz
287 -2.935929 11 C pz 341 1.993920 13 C pz
395 -1.881025 15 C pz 71 -1.600312 3 C pz
449 -1.218640 17 C pz 44 1.114320 2 C pz
Vector 109 Occ=0.000000D+00 E= 2.950638D-01
MO Center= -3.7D-01, 7.3D-01, 3.5D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 12.391927 4 C s 257 -12.002424 10 C s
68 -10.873407 3 C s 176 10.030688 7 C s
420 -9.197175 16 C px 178 -8.925854 7 C py
286 -8.962581 11 C py 122 8.861752 5 C s
151 -8.286619 6 C py 448 8.240398 17 C py
Vector 110 Occ=0.000000D+00 E= 3.016449D-01
MO Center= 5.2D-01, 3.4D-01, 1.3D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 7.688911 7 C pz 152 -6.855871 6 C pz
287 -5.576480 11 C pz 341 5.337271 13 C pz
260 5.179683 10 C pz 125 5.060609 5 C pz
44 -4.822366 2 C pz 98 -3.886884 4 C pz
449 -3.886053 17 C pz 71 3.708263 3 C pz
Vector 111 Occ=0.000000D+00 E= 3.090722D-01
MO Center= -1.2D-01, 1.3D+00, -3.2D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.707834 3 C s 122 -14.745254 5 C s
69 13.816156 3 C px 95 -11.434352 4 C s
177 10.268976 7 C px 285 -9.845993 11 C px
151 -9.448794 6 C py 340 9.094631 13 C py
96 8.351014 4 C px 286 -8.386314 11 C py
Vector 112 Occ=0.000000D+00 E= 3.171871D-01
MO Center= 1.1D-01, 5.3D-01, -1.4D-04, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 21.587702 13 C s 122 20.742956 5 C s
340 -19.660023 13 C py 419 -19.352339 16 C s
393 -17.702796 15 C px 68 -16.479699 3 C s
284 15.790529 11 C s 69 -15.702885 3 C px
149 14.841018 6 C s 420 -14.243266 16 C px
Vector 113 Occ=0.000000D+00 E= 3.220670D-01
MO Center= 3.9D-01, -4.9D-01, 6.9D-05, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 33.824339 13 C s 419 -31.517507 16 C s
393 -22.919077 15 C px 284 21.553957 11 C s
122 20.733558 5 C s 96 -19.538600 4 C px
340 -18.619435 13 C py 394 -18.277965 15 C py
68 -17.107312 3 C s 97 16.611036 4 C py
Vector 114 Occ=0.000000D+00 E= 3.284792D-01
MO Center= -6.0D-01, 3.3D-01, 2.3D-05, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -29.933956 4 C s 41 28.112199 2 C s
176 27.850008 7 C s 205 -25.678814 8 C py
257 -22.377263 10 C s 419 22.462867 16 C s
338 -21.337842 13 C s 149 17.413494 6 C s
69 17.285528 3 C px 286 -16.721897 11 C py
Vector 115 Occ=0.000000D+00 E= 3.326297D-01
MO Center= 6.1D-02, 4.9D-01, 2.8D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 38.350720 4 C s 419 29.902832 16 C s
338 -25.739920 13 C s 149 -22.532722 6 C s
176 18.034527 7 C s 124 -16.749963 5 C py
205 -16.793935 8 C py 258 16.436700 10 C px
150 -15.893887 6 C px 284 -15.599845 11 C s
Vector 116 Occ=0.000000D+00 E= 3.403317D-01
MO Center= 2.7D-01, -1.3D+00, -3.9D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.493627 7 C pz 206 -1.336578 8 C pz
422 -1.163667 16 C pz 395 1.018628 15 C pz
287 0.739409 11 C pz 256 0.636685 10 C pz
283 -0.586956 11 C pz 445 -0.546684 17 C pz
337 0.540165 13 C pz 449 0.538707 17 C pz
Vector 117 Occ=0.000000D+00 E= 3.440948D-01
MO Center= -5.0D-01, -3.6D-01, -1.5D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 59.215900 4 C s 420 -33.346807 16 C px
205 -33.073167 8 C py 68 -32.486177 3 C s
446 -31.401513 17 C s 257 -29.247505 10 C s
122 27.563250 5 C s 69 -25.461904 3 C px
43 -22.653459 2 C py 392 21.568844 15 C s
Vector 118 Occ=0.000000D+00 E= 3.489681D-01
MO Center= -3.9D-01, 3.5D-01, -1.9D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -34.659088 10 C s 176 34.255367 7 C s
205 -32.133861 8 C py 41 30.273676 2 C s
151 -27.168606 6 C py 286 -25.680415 11 C py
446 -23.622063 17 C s 95 -22.779502 4 C s
149 21.391397 6 C s 177 -17.740686 7 C px
Vector 119 Occ=0.000000D+00 E= 3.516744D-01
MO Center= 1.6D-02, -3.0D-01, 6.3D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 12.742865 10 C pz 287 -12.534710 11 C pz
152 11.216774 6 C pz 179 -10.999072 7 C pz
449 -5.987132 17 C pz 341 5.498040 13 C pz
44 5.238646 2 C pz 125 -4.803289 5 C pz
422 3.338828 16 C pz 395 -2.948658 15 C pz
Vector 120 Occ=0.000000D+00 E= 3.554390D-01
MO Center= -7.5D-01, 1.2D+00, 2.2D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -11.383779 16 C s 338 10.875912 13 C s
420 -9.468409 16 C px 69 -7.283536 3 C px
258 -6.939572 10 C px 151 -6.334256 6 C py
447 5.965630 17 C px 393 -5.644702 15 C px
95 5.573785 4 C s 394 -5.474450 15 C py
Vector 121 Occ=0.000000D+00 E= 3.603569D-01
MO Center= 5.2D-01, 4.8D-01, 1.4D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 13.759193 6 C py 257 13.732152 10 C s
176 -12.986855 7 C s 177 12.388579 7 C px
258 -10.823814 10 C px 205 10.429624 8 C py
41 -10.091576 2 C s 123 9.079384 5 C px
149 -8.040946 6 C s 68 7.594746 3 C s
Vector 122 Occ=0.000000D+00 E= 3.632424D-01
MO Center= 7.0D-02, 1.1D-01, -7.3D-04, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 27.469744 4 C s 151 -25.049645 6 C py
446 -24.356062 17 C s 286 -21.712451 11 C py
257 -20.983721 10 C s 205 -19.777035 8 C py
392 18.487858 15 C s 420 -17.487919 16 C px
176 16.047568 7 C s 393 -14.858857 15 C px
Vector 123 Occ=0.000000D+00 E= 3.744158D-01
MO Center= 3.5D-01, -1.9D-01, -6.8D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 17.298202 4 C s 178 -11.776419 7 C py
420 -10.212306 16 C px 286 -9.102578 11 C py
96 -8.878589 4 C px 151 -8.505383 6 C py
70 -8.233802 3 C py 448 8.072296 17 C py
259 -7.868358 10 C py 257 -7.759759 10 C s
Vector 124 Occ=0.000000D+00 E= 3.799914D-01
MO Center= -2.2D+00, 2.2D+00, -1.3D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 -8.118963 7 C pz 44 7.512340 2 C pz
206 3.277306 8 C pz 71 -3.135957 3 C pz
17 -2.747165 1 O pz 152 2.653104 6 C pz
287 2.223115 11 C pz 260 -1.784908 10 C pz
98 1.482233 4 C pz 125 -1.345616 5 C pz
Vector 125 Occ=0.000000D+00 E= 3.838197D-01
MO Center= 6.2D-01, 1.2D+00, -2.4D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 26.719026 4 C s 69 -24.251124 3 C px
68 -23.958315 3 C s 96 -20.669076 4 C px
286 20.234200 11 C py 122 19.868174 5 C s
41 -18.734485 2 C s 340 -18.287450 13 C py
393 -14.866031 15 C px 285 13.860061 11 C px
Vector 126 Occ=0.000000D+00 E= 3.871455D-01
MO Center= 6.4D-01, -1.1D+00, -3.9D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 12.213491 4 C s 338 11.192169 13 C s
177 10.616660 7 C px 419 -10.218432 16 C s
392 9.567190 15 C s 393 -8.514452 15 C px
259 7.866235 10 C py 42 -7.057105 2 C px
258 -7.090868 10 C px 420 -6.268284 16 C px
Vector 127 Occ=0.000000D+00 E= 3.907617D-01
MO Center= -1.1D+00, 1.6D+00, -9.6D-06, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 27.965623 4 C s 149 -23.456627 6 C s
392 17.778647 15 C s 68 15.198710 3 C s
97 -15.209593 4 C py 122 -13.822470 5 C s
41 -13.162241 2 C s 286 12.281723 11 C py
257 11.802768 10 C s 205 11.140940 8 C py
Vector 128 Occ=0.000000D+00 E= 3.957308D-01
MO Center= 1.0D-01, 1.1D+00, 5.6D-06, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 20.927972 4 C s 393 -16.466736 15 C px
69 -14.781033 3 C px 338 14.725697 13 C s
420 -14.695617 16 C px 43 -13.983221 2 C py
96 -13.762931 4 C px 419 -12.618206 16 C s
122 11.501950 5 C s 446 -11.373203 17 C s
Vector 129 Occ=0.000000D+00 E= 3.988671D-01
MO Center= -1.8D+00, -2.0D+00, 1.5D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 7.726442 10 C pz 449 -7.236454 17 C pz
422 2.955353 16 C pz 476 2.652739 18 O pz
206 -2.565459 8 C pz 44 2.193244 2 C pz
287 -1.998029 11 C pz 152 -1.533829 6 C pz
71 -1.100989 3 C pz 395 -0.971894 15 C pz
Vector 130 Occ=0.000000D+00 E= 4.015964D-01
MO Center= 4.7D-02, -2.3D-01, -1.8D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 40.909087 16 C s 338 -31.964266 13 C s
151 22.815773 6 C py 286 19.764381 11 C py
68 -18.938866 3 C s 393 18.051144 15 C px
420 17.915192 16 C px 394 17.462549 15 C py
150 -17.094668 6 C px 178 -14.117844 7 C py
Vector 131 Occ=0.000000D+00 E= 4.072159D-01
MO Center= -5.0D-01, -2.7D-01, -1.0D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 21.972539 4 C s 149 -12.683634 6 C s
151 -10.525363 6 C py 258 10.011256 10 C px
392 9.050109 15 C s 285 -8.177703 11 C px
203 -7.531011 8 C s 284 -7.375985 11 C s
447 -6.844018 17 C px 124 -6.762148 5 C py
Vector 132 Occ=0.000000D+00 E= 4.115792D-01
MO Center= -5.9D-01, -1.5D-01, 8.0D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 14.467324 4 C s 176 11.254076 7 C s
151 -11.195632 6 C py 258 9.565753 10 C px
286 -8.798079 11 C py 259 -8.610061 10 C py
448 8.098177 17 C py 257 -7.422088 10 C s
124 -6.426429 5 C py 447 -5.986762 17 C px
Vector 133 Occ=0.000000D+00 E= 4.137812D-01
MO Center= -3.4D-01, 2.4D-01, -1.6D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 18.944248 11 C py 95 16.649222 4 C s
149 -15.146128 6 C s 43 -14.878137 2 C py
69 -13.180426 3 C px 178 11.957561 7 C py
151 11.148253 6 C py 205 -10.520122 8 C py
41 -8.618045 2 C s 258 8.531038 10 C px
Vector 134 Occ=0.000000D+00 E= 4.191060D-01
MO Center= 1.4D+00, -4.6D-01, -4.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 2.865972 6 C pz 449 -2.521269 17 C pz
314 -2.463469 12 O pz 179 -2.281340 7 C pz
341 2.033620 13 C pz 422 1.731872 16 C pz
395 -1.635214 15 C pz 368 -1.109028 14 O pz
260 0.929842 10 C pz 476 0.802699 18 O pz
Vector 135 Occ=0.000000D+00 E= 4.210483D-01
MO Center= 6.7D-01, 6.3D-01, -2.1D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 14.699933 11 C py 420 10.937315 16 C px
176 -10.621614 7 C s 257 10.510114 10 C s
149 -10.163753 6 C s 446 10.029239 17 C s
151 9.497399 6 C py 123 9.271068 5 C px
205 7.228442 8 C py 70 -7.187398 3 C py
Vector 136 Occ=0.000000D+00 E= 4.256551D-01
MO Center= 5.7D-01, -1.7D-01, 1.5D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 50.415076 4 C s 69 -23.978135 3 C px
68 -23.666562 3 C s 96 -22.419422 4 C px
43 -21.148019 2 C py 448 20.507833 17 C py
122 20.120032 5 C s 203 -18.035326 8 C s
420 -17.976209 16 C px 285 15.989767 11 C px
Vector 137 Occ=0.000000D+00 E= 4.325753D-01
MO Center= -1.8D+00, 3.5D-02, 1.5D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 5.544905 8 C pz 233 -2.827922 9 O pz
260 -2.815090 10 C pz 179 -2.518348 7 C pz
314 -1.227142 12 O pz 287 1.185074 11 C pz
449 -1.049900 17 C pz 44 -0.979321 2 C pz
152 0.970599 6 C pz 476 0.742047 18 O pz
Vector 138 Occ=0.000000D+00 E= 4.368179D-01
MO Center= 7.3D-01, -4.0D-01, -7.3D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.372992 3 C s 286 -10.393472 11 C py
151 -9.728477 6 C py 177 8.535132 7 C px
122 -8.045453 5 C s 258 -8.041380 10 C px
392 7.883781 15 C s 97 -7.830788 4 C py
69 7.167105 3 C px 284 -6.654157 11 C s
Vector 139 Occ=0.000000D+00 E= 4.398449D-01
MO Center= 3.1D-01, -1.1D+00, -3.3D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 45.330594 4 C s 419 -37.491902 16 C s
338 35.925255 13 C s 393 -27.124701 15 C px
420 -27.058913 16 C px 43 -24.905300 2 C py
392 24.962156 15 C s 177 23.995021 7 C px
151 -23.740065 6 C py 258 -19.257491 10 C px
Vector 140 Occ=0.000000D+00 E= 4.436058D-01
MO Center= 1.0D+00, -3.0D-01, 2.7D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 18.096767 6 C py 286 17.700784 11 C py
176 -17.610775 7 C s 284 15.811340 11 C s
257 14.531569 10 C s 338 11.975979 13 C s
178 9.356149 7 C py 259 8.896294 10 C py
41 -8.553620 2 C s 97 8.291790 4 C py
Vector 141 Occ=0.000000D+00 E= 4.470302D-01
MO Center= 1.7D-01, -1.1D+00, -1.1D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 23.891710 7 C s 257 -23.155890 10 C s
151 -16.947627 6 C py 286 -16.978331 11 C py
338 -16.145926 13 C s 178 -14.504966 7 C py
419 12.708022 16 C s 259 -12.246493 10 C py
41 12.064573 2 C s 43 11.785389 2 C py
Vector 142 Occ=0.000000D+00 E= 4.542897D-01
MO Center= -7.3D-01, 3.2D-01, -3.0D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 26.883606 4 C s 338 23.000763 13 C s
419 -22.689529 16 C s 420 -22.220602 16 C px
393 -20.905538 15 C px 394 -16.199756 15 C py
69 -15.225561 3 C px 340 -15.156094 13 C py
43 -15.072009 2 C py 446 -15.124088 17 C s
Vector 143 Occ=0.000000D+00 E= 4.580366D-01
MO Center= 3.8D-01, -6.9D-01, -6.4D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 12.765811 8 C py 95 -8.654116 4 C s
177 8.398469 7 C px 446 8.374397 17 C s
14 8.144201 1 O s 257 8.066049 10 C s
151 7.804798 6 C py 176 -7.820668 7 C s
339 -6.727695 13 C px 43 6.469010 2 C py
Vector 144 Occ=0.000000D+00 E= 4.643308D-01
MO Center= -9.7D-01, -9.1D-01, 1.5D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 14.356577 7 C py 259 13.773193 10 C py
392 13.220719 15 C s 95 11.961218 4 C s
473 11.765013 18 O s 43 -9.901183 2 C py
149 -9.801870 6 C s 176 -8.931811 7 C s
286 8.783963 11 C py 177 8.735329 7 C px
Vector 145 Occ=0.000000D+00 E= 4.767072D-01
MO Center= 8.4D-01, -6.8D-01, -5.7D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.548362 3 C s 96 9.827665 4 C px
122 -9.171929 5 C s 259 9.215721 10 C py
392 7.576811 15 C s 286 -7.287024 11 C py
340 7.155154 13 C py 285 -6.560701 11 C px
284 -6.478514 11 C s 124 -6.267026 5 C py
Vector 146 Occ=0.000000D+00 E= 4.791056D-01
MO Center= 2.7D+00, -1.3D+00, 4.4D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 8.420572 11 C pz 341 -8.111844 13 C pz
260 -5.055042 10 C pz 395 3.762008 15 C pz
368 3.015676 14 O pz 449 3.023372 17 C pz
422 -2.433580 16 C pz 314 -2.259353 12 O pz
125 0.678445 5 C pz 152 -0.645447 6 C pz
Vector 147 Occ=0.000000D+00 E= 4.828114D-01
MO Center= 1.1D-01, -1.9D-02, -5.6D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 5.152318 17 C px 393 4.864714 15 C px
178 4.395781 7 C py 285 3.997846 11 C px
394 -3.874379 15 C py 530 -3.671632 23 H s
97 3.598884 4 C py 258 -3.383938 10 C px
96 3.344567 4 C px 205 -3.240972 8 C py
Vector 148 Occ=0.000000D+00 E= 4.965492D-01
MO Center= 8.0D-01, -1.2D-01, -7.2D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 -9.793156 10 C py 122 9.325784 5 C s
150 -8.134067 6 C px 178 -7.862017 7 C py
123 7.469437 5 C px 68 -6.952251 3 C s
394 -6.732425 15 C py 96 -6.551602 4 C px
530 -5.436369 23 H s 284 5.318769 11 C s
Vector 149 Occ=0.000000D+00 E= 5.009187D-01
MO Center= 1.9D-01, -8.8D-01, 1.8D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 12.691057 10 C px 421 11.166871 16 C py
285 -10.417702 11 C px 95 9.921321 4 C s
177 9.430216 7 C px 204 -9.475990 8 C px
392 8.100632 15 C s 340 7.982127 13 C py
311 -7.575779 12 O s 339 7.205374 13 C px
Vector 150 Occ=0.000000D+00 E= 5.066639D-01
MO Center= 1.8D-01, 1.2D+00, -1.4D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 -12.535117 8 C py 176 11.984922 7 C s
95 10.791216 4 C s 257 -10.616655 10 C s
258 10.101332 10 C px 177 -9.935505 7 C px
419 8.452776 16 C s 122 7.637395 5 C s
42 7.441560 2 C px 68 -7.241419 3 C s
Vector 151 Occ=0.000000D+00 E= 5.145176D-01
MO Center= -2.6D-01, -4.8D-01, -1.8D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 21.434936 4 C s 149 -21.490503 6 C s
68 16.471650 3 C s 122 -16.468867 5 C s
392 16.101818 15 C s 340 15.149317 13 C py
284 -13.660582 11 C s 97 -13.169653 4 C py
394 13.109876 15 C py 419 12.625485 16 C s
Vector 152 Occ=0.000000D+00 E= 5.255306D-01
MO Center= -2.2D-01, -2.4D-01, -1.5D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 29.288913 8 C py 257 23.393773 10 C s
176 -22.991450 7 C s 446 20.229942 17 C s
151 19.543947 6 C py 286 16.668328 11 C py
41 -15.923782 2 C s 68 14.197263 3 C s
258 -13.784929 10 C px 420 12.721523 16 C px
Vector 153 Occ=0.000000D+00 E= 5.350823D-01
MO Center= 1.5D-01, -4.2D-01, -1.6D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 31.800030 8 C py 176 -21.312545 7 C s
419 -21.152844 16 C s 257 20.697331 10 C s
68 17.553199 3 C s 338 16.517010 13 C s
446 15.760283 17 C s 177 14.008376 7 C px
41 -13.384304 2 C s 258 -13.012322 10 C px
Vector 154 Occ=0.000000D+00 E= 5.464624D-01
MO Center= -6.0D-01, 3.8D-01, -7.8D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 22.253278 8 C py 446 15.931990 17 C s
257 13.955708 10 C s 176 -12.093220 7 C s
41 -11.577125 2 C s 151 11.627206 6 C py
393 9.612847 15 C px 178 -8.727972 7 C py
259 -8.198458 10 C py 420 7.444083 16 C px
Vector 155 Occ=0.000000D+00 E= 5.521533D-01
MO Center= -4.8D-01, -7.4D-01, -3.3D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 14.293157 8 C py 95 -12.913379 4 C s
446 9.688743 17 C s 176 -9.577003 7 C s
284 9.464443 11 C s 392 -9.225804 15 C s
257 8.732944 10 C s 447 -7.529193 17 C px
419 -7.139394 16 C s 420 6.561372 16 C px
Vector 156 Occ=0.000000D+00 E= 5.646213D-01
MO Center= -5.1D-01, -3.2D-01, -6.7D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 13.143815 4 C s 177 11.111558 7 C px
205 11.021492 8 C py 68 9.665255 3 C s
258 -9.492907 10 C px 122 -8.058896 5 C s
41 -6.686813 2 C s 149 -6.622439 6 C s
257 6.282954 10 C s 392 6.305747 15 C s
Vector 157 Occ=0.000000D+00 E= 5.760283D-01
MO Center= 1.6D-01, 1.0D-01, -2.1D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 -11.853322 15 C s 205 10.954889 8 C py
284 8.984691 11 C s 446 8.666490 17 C s
151 8.564949 6 C py 95 -7.745652 4 C s
97 7.773810 4 C py 70 -7.378280 3 C py
176 -7.369997 7 C s 41 -6.455222 2 C s
Vector 158 Occ=0.000000D+00 E= 5.845232D-01
MO Center= -4.3D-01, -8.4D-01, -4.2D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 18.441676 4 C s 43 -13.794616 2 C py
419 -12.265993 16 C s 338 12.020925 13 C s
393 -10.812994 15 C px 151 -10.572018 6 C py
420 -10.524032 16 C px 340 -10.421789 13 C py
69 -9.633407 3 C px 203 -9.282881 8 C s
Vector 159 Occ=0.000000D+00 E= 5.908444D-01
MO Center= 6.2D-01, 3.2D+00, -1.4D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 2.096586 6 C pz 44 1.789221 2 C pz
71 -1.327472 3 C pz 125 -1.257074 5 C pz
179 -1.218936 7 C pz 206 -0.771036 8 C pz
341 -0.772602 13 C pz 314 -0.619254 12 O pz
17 -0.434272 1 O pz 94 0.428973 4 C pz
Vector 160 Occ=0.000000D+00 E= 5.955055D-01
MO Center= 1.0D+00, 1.0D-01, 1.2D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 14.877329 11 C py 284 10.547747 11 C s
258 8.406049 10 C px 176 -8.208464 7 C s
340 -8.102423 13 C py 365 7.367620 14 O s
446 7.174971 17 C s 257 6.953075 10 C s
177 -6.552181 7 C px 69 -6.302041 3 C px
Vector 161 Occ=0.000000D+00 E= 6.137349D-01
MO Center= 3.9D-01, 2.6D+00, -6.3D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 8.454013 11 C py 258 8.192000 10 C px
178 7.943097 7 C py 284 6.454979 11 C s
177 -6.217219 7 C px 257 6.225401 10 C s
176 -5.697709 7 C s 313 5.601593 12 O py
42 5.559675 2 C px 285 -5.241047 11 C px
Vector 162 Occ=0.000000D+00 E= 6.164270D-01
MO Center= -1.2D-01, -8.7D-01, -8.7D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 16.524033 4 C s 205 -15.608565 8 C py
257 -14.132388 10 C s 151 -13.639321 6 C py
446 -12.796827 17 C s 68 -11.209912 3 C s
176 10.706713 7 C s 420 -10.046947 16 C px
230 8.986609 9 O s 448 8.854508 17 C py
Vector 163 Occ=0.000000D+00 E= 6.237954D-01
MO Center= 3.6D-02, 2.7D+00, 7.7D-04, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.029116 8 C pz 152 -0.883114 6 C pz
67 0.874747 3 C pz 287 0.835303 11 C pz
260 -0.744315 10 C pz 94 0.640150 4 C pz
125 0.636021 5 C pz 63 -0.571529 3 C pz
40 0.483489 2 C pz 98 -0.444059 4 C pz
Vector 164 Occ=0.000000D+00 E= 6.351059D-01
MO Center= 7.1D-02, 2.1D-01, -1.5D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.899001 10 C pz 449 -1.823351 17 C pz
287 -1.406599 11 C pz 44 -0.976091 2 C pz
422 0.834956 16 C pz 148 -0.790616 6 C pz
314 0.613250 12 O pz 283 -0.591758 11 C pz
179 0.579087 7 C pz 341 0.558427 13 C pz
Vector 165 Occ=0.000000D+00 E= 6.383846D-01
MO Center= 5.3D-01, 1.2D+00, 1.4D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 9.375774 6 C py 340 8.539322 13 C py
69 6.895115 3 C px 393 6.655642 15 C px
43 5.874368 2 C py 448 -5.628889 17 C py
42 -5.425598 2 C px 95 -4.953361 4 C s
420 4.952467 16 C px 96 4.595648 4 C px
Vector 166 Occ=0.000000D+00 E= 6.417816D-01
MO Center= 3.9D-01, -1.4D+00, 2.7D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.234413 8 C pz 422 1.129930 16 C pz
449 -1.127022 17 C pz 71 0.701928 3 C pz
98 -0.559967 4 C pz 68 -0.536015 3 C s
341 -0.506723 13 C pz 418 -0.501784 16 C pz
121 0.490281 5 C pz 44 -0.486053 2 C pz
Vector 167 Occ=0.000000D+00 E= 6.420293D-01
MO Center= 3.1D-01, 1.3D+00, -1.1D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.625530 3 C s 419 -13.990840 16 C s
122 -12.792563 5 C s 177 12.463466 7 C px
257 11.300983 10 C s 338 10.932416 13 C s
258 -10.100569 10 C px 176 -10.043348 7 C s
205 8.561877 8 C py 178 7.964428 7 C py
Vector 168 Occ=0.000000D+00 E= 6.485875D-01
MO Center= 8.0D-01, -1.9D+00, -1.6D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 9.035929 10 C px 177 -8.173589 7 C px
393 -8.171215 15 C px 68 -7.862941 3 C s
340 -7.737038 13 C py 205 -7.560985 8 C py
122 6.865813 5 C s 151 -6.515441 6 C py
446 -6.251915 17 C s 257 -5.763857 10 C s
Vector 169 Occ=0.000000D+00 E= 6.508730D-01
MO Center= 5.4D-01, 1.1D+00, 3.6D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.659955 3 C pz 179 1.613158 7 C pz
287 1.594946 11 C pz 44 -1.410823 2 C pz
98 -1.228421 4 C pz 260 -1.198518 10 C pz
152 -1.173716 6 C pz 422 -0.865469 16 C pz
449 0.862940 17 C pz 67 -0.812719 3 C pz
Vector 170 Occ=0.000000D+00 E= 6.519481D-01
MO Center= -1.1D+00, 2.8D+00, -2.4D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 30.700279 4 C s 69 -19.674444 3 C px
68 -16.688170 3 C s 122 14.596928 5 C s
149 -13.476747 6 C s 96 -12.777881 4 C px
258 11.897846 10 C px 43 -11.226266 2 C py
41 -10.854081 2 C s 489 -9.379127 19 H s
Vector 171 Occ=0.000000D+00 E= 6.701916D-01
MO Center= 1.5D-01, -1.7D+00, 1.1D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.904961 7 C pz 206 -1.705339 8 C pz
152 -1.220725 6 C pz 287 1.029819 11 C pz
418 -0.894994 16 C pz 341 -0.819866 13 C pz
71 0.764662 3 C pz 98 -0.712937 4 C pz
67 -0.683676 3 C pz 44 -0.625004 2 C pz
Vector 172 Occ=0.000000D+00 E= 6.767817D-01
MO Center= -1.1D+00, -8.4D-01, -5.8D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -25.112849 16 C s 338 23.425993 13 C s
95 18.209601 4 C s 420 -15.483124 16 C px
176 -15.346310 7 C s 43 -13.742122 2 C py
392 13.586523 15 C s 393 -12.507256 15 C px
258 -12.434653 10 C px 68 11.299265 3 C s
Vector 173 Occ=0.000000D+00 E= 6.837918D-01
MO Center= 6.2D-01, 1.3D+00, 1.6D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 10.882458 11 C s 338 10.575253 13 C s
122 9.289271 5 C s 96 -9.077004 4 C px
419 -8.767856 16 C s 68 -8.344751 3 C s
340 -8.062213 13 C py 151 7.924378 6 C py
392 -7.791440 15 C s 41 -6.988700 2 C s
Vector 174 Occ=0.000000D+00 E= 6.919895D-01
MO Center= 6.4D-02, -1.7D+00, -8.4D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 22.761406 4 C s 68 -17.589489 3 C s
122 15.037129 5 C s 257 -15.058829 10 C s
176 13.310882 7 C s 448 12.763659 17 C py
205 -12.054850 8 C py 96 -11.123373 4 C px
420 -10.568745 16 C px 258 9.941543 10 C px
Vector 175 Occ=0.000000D+00 E= 7.006186D-01
MO Center= 6.5D-01, 2.0D+00, 2.8D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 1.749380 4 C pz 125 -1.680683 5 C pz
94 -1.491950 4 C pz 121 1.438276 5 C pz
260 1.389568 10 C pz 71 -0.863545 3 C pz
449 -0.850658 17 C pz 395 -0.771931 15 C pz
422 0.741636 16 C pz 206 -0.634629 8 C pz
Vector 176 Occ=0.000000D+00 E= 7.023954D-01
MO Center= 8.1D-02, -3.6D-01, -3.5D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 18.942754 6 C py 286 17.721176 11 C py
257 15.242083 10 C s 176 -15.086683 7 C s
446 12.221157 17 C s 41 -12.003927 2 C s
205 11.135452 8 C py 420 7.898431 16 C px
149 -7.458512 6 C s 394 7.374294 15 C py
Vector 177 Occ=0.000000D+00 E= 7.057512D-01
MO Center= -2.6D-01, -4.2D-01, 6.6D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 11.088735 11 C py 420 8.653579 16 C px
419 8.163764 16 C s 338 -7.418170 13 C s
446 7.384519 17 C s 151 7.218191 6 C py
392 -7.213047 15 C s 549 5.847887 25 H s
258 5.426990 10 C px 177 -5.329910 7 C px
Vector 178 Occ=0.000000D+00 E= 7.130290D-01
MO Center= -3.0D-01, 1.1D+00, -2.5D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 6.150484 7 C pz 152 -3.045166 6 C pz
44 -2.787287 2 C pz 206 -2.422151 8 C pz
287 -1.913957 11 C pz 125 1.722011 5 C pz
341 1.530007 13 C pz 98 -1.345946 4 C pz
71 1.216520 3 C pz 40 -1.085438 2 C pz
Vector 179 Occ=0.000000D+00 E= 7.183565D-01
MO Center= 1.8D-03, -1.6D-01, 3.0D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.463529 7 C pz 152 -2.023210 6 C pz
206 -1.512073 8 C pz 395 1.335300 15 C pz
341 -1.156768 13 C pz 40 -1.063646 2 C pz
67 1.068831 3 C pz 391 -1.068022 15 C pz
422 -0.871094 16 C pz 260 0.863035 10 C pz
Vector 180 Occ=0.000000D+00 E= 7.229452D-01
MO Center= 2.4D-01, -6.4D-01, -1.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 3.796419 10 C pz 287 -2.626434 11 C pz
395 -2.262590 15 C pz 449 -2.143246 17 C pz
422 2.108112 16 C pz 341 1.895214 13 C pz
44 1.511634 2 C pz 71 -1.150231 3 C pz
391 1.108696 15 C pz 206 -1.099171 8 C pz
Vector 181 Occ=0.000000D+00 E= 7.253455D-01
MO Center= -7.5D-01, 5.2D-01, 2.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -17.645875 11 C py 149 17.135509 6 C s
257 -14.533549 10 C s 176 14.027922 7 C s
95 -13.068320 4 C s 151 -12.166939 6 C py
41 11.703988 2 C s 43 10.764665 2 C py
446 -8.693567 17 C s 392 -8.504377 15 C s
Vector 182 Occ=0.000000D+00 E= 7.295787D-01
MO Center= -5.6D-01, 4.4D-01, -2.0D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 11.419497 7 C s 257 -10.363337 10 C s
41 7.973879 2 C s 338 -8.003152 13 C s
43 7.524331 2 C py 149 7.504846 6 C s
419 7.430379 16 C s 95 -7.275564 4 C s
151 -6.935278 6 C py 69 6.886656 3 C px
Vector 183 Occ=0.000000D+00 E= 7.414459D-01
MO Center= 4.2D-02, 7.0D-01, 2.3D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 13.479369 7 C s 286 -13.115063 11 C py
257 -12.027267 10 C s 178 -7.229840 7 C py
446 -7.017758 17 C s 205 -6.911586 8 C py
151 -6.519395 6 C py 95 6.403998 4 C s
258 6.158095 10 C px 68 -6.083406 3 C s
Vector 184 Occ=0.000000D+00 E= 7.438061D-01
MO Center= 3.2D-01, -3.8D-01, 1.3D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 15.388451 6 C py 286 12.597058 11 C py
446 12.525334 17 C s 257 10.831042 10 C s
205 9.357546 8 C py 394 9.234247 15 C py
420 9.199970 16 C px 393 9.072982 15 C px
419 8.162917 16 C s 176 -8.003910 7 C s
Vector 185 Occ=0.000000D+00 E= 7.445171D-01
MO Center= -3.3D-01, 3.5D-01, -1.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 6.225083 10 C pz 287 -3.829331 11 C pz
449 -2.698866 17 C pz 206 -2.476708 8 C pz
341 1.800001 13 C pz 125 1.718261 5 C pz
179 1.628251 7 C pz 98 -1.533335 4 C pz
152 -1.419804 6 C pz 71 1.153611 3 C pz
Vector 186 Occ=0.000000D+00 E= 7.592868D-01
MO Center= -1.8D-01, 2.9D-01, 8.2D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 11.487922 13 C s 419 -10.215789 16 C s
284 9.729620 11 C s 176 -8.660335 7 C s
69 -8.079290 3 C px 340 -7.950659 13 C py
286 7.208419 11 C py 124 6.838672 5 C py
393 -6.832914 15 C px 41 -6.242211 2 C s
Vector 187 Occ=0.000000D+00 E= 7.614506D-01
MO Center= -4.8D-02, -1.2D-01, -5.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 2.185712 11 C pz 152 -1.709518 6 C pz
341 -1.338096 13 C pz 175 1.054038 7 C pz
44 0.986148 2 C pz 148 0.971470 6 C pz
422 -0.913597 16 C pz 40 -0.818822 2 C pz
125 0.799287 5 C pz 395 0.799011 15 C pz
Vector 188 Occ=0.000000D+00 E= 7.681044D-01
MO Center= 2.0D-01, -2.8D-01, 1.3D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 15.713377 4 C s 151 14.026663 6 C py
149 -13.747088 6 C s 41 -12.789306 2 C s
257 12.207342 10 C s 286 12.205780 11 C py
176 -11.947707 7 C s 205 9.140545 8 C py
177 8.033068 7 C px 446 7.918463 17 C s
Vector 189 Occ=0.000000D+00 E= 7.686295D-01
MO Center= -6.9D-02, -7.9D-01, 1.2D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 1.694310 11 C pz 445 1.375442 17 C pz
152 -1.040246 6 C pz 341 -0.990955 13 C pz
283 -0.901870 11 C pz 418 -0.854281 16 C pz
449 -0.819578 17 C pz 44 0.799903 2 C pz
256 -0.803547 10 C pz 148 0.706637 6 C pz
Vector 190 Occ=0.000000D+00 E= 7.750470D-01
MO Center= -1.3D-01, -7.9D-01, 4.2D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.529073 7 C pz 152 -2.192080 6 C pz
44 -2.059666 2 C pz 202 -1.356469 8 C pz
422 1.228654 16 C pz 337 -1.201457 13 C pz
395 -1.134277 15 C pz 287 1.127895 11 C pz
71 1.111959 3 C pz 260 -1.092435 10 C pz
Vector 191 Occ=0.000000D+00 E= 7.804881D-01
MO Center= 9.5D-02, 1.0D+00, -2.4D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 19.376901 7 C s 151 -17.288831 6 C py
257 -16.513744 10 C s 338 -14.906710 13 C s
419 13.233905 16 C s 284 -12.412917 11 C s
41 12.070642 2 C s 205 -11.967494 8 C py
286 -11.647841 11 C py 97 -11.232658 4 C py
Vector 192 Occ=0.000000D+00 E= 7.831519D-01
MO Center= 3.7D-01, -5.0D-01, 3.6D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.597775 7 C pz 152 -2.164560 6 C pz
287 1.814265 11 C pz 206 -1.572180 8 C pz
337 -1.525026 13 C pz 449 1.244219 17 C pz
260 -1.092527 10 C pz 40 -0.938869 2 C pz
202 0.781667 8 C pz 391 0.763571 15 C pz
Vector 193 Occ=0.000000D+00 E= 7.964605D-01
MO Center= -2.8D-01, 1.5D+00, -2.9D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 30.194313 4 C s 392 19.276394 15 C s
149 -17.851484 6 C s 43 -14.984548 2 C py
69 -11.078048 3 C px 178 10.535367 7 C py
203 -10.178306 8 C s 177 9.539870 7 C px
41 -8.902336 2 C s 286 8.501511 11 C py
Vector 194 Occ=0.000000D+00 E= 8.018246D-01
MO Center= 6.2D-01, 1.7D+00, 4.2D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -1.677535 11 C pz 260 1.600345 10 C pz
449 -1.400262 17 C pz 341 1.331687 13 C pz
422 1.143825 16 C pz 395 -1.034610 15 C pz
179 -0.838941 7 C pz 283 0.815888 11 C pz
445 0.790827 17 C pz 67 -0.683105 3 C pz
Vector 195 Occ=0.000000D+00 E= 8.084573D-01
MO Center= 1.8D-01, -1.8D+00, 5.1D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 11.590730 10 C s 122 -11.478379 5 C s
421 -11.456902 16 C py 68 11.300411 3 C s
394 11.227195 15 C py 446 11.114132 17 C s
205 10.406832 8 C py 95 -9.880680 4 C s
96 9.905845 4 C px 393 8.927797 15 C px
Vector 196 Occ=0.000000D+00 E= 8.185972D-01
MO Center= 8.5D-02, -5.1D-01, 1.4D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 3.561031 10 C pz 449 -2.436040 17 C pz
287 -2.420411 11 C pz 179 -1.961895 7 C pz
152 1.727687 6 C pz 256 -1.461311 10 C pz
422 1.125932 16 C pz 341 0.895635 13 C pz
148 -0.873058 6 C pz 125 -0.783363 5 C pz
Vector 197 Occ=0.000000D+00 E= 8.303383D-01
MO Center= 9.5D-02, 4.2D-01, 3.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -5.248627 11 C pz 260 5.208090 10 C pz
152 4.772614 6 C pz 179 -4.510787 7 C pz
44 2.503881 2 C pz 341 2.459804 13 C pz
125 -2.260951 5 C pz 449 -1.917555 17 C pz
175 1.884137 7 C pz 148 -1.562259 6 C pz
Vector 198 Occ=0.000000D+00 E= 8.337921D-01
MO Center= 3.7D-01, 2.1D+00, 1.5D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 38.988017 4 C s 149 -18.296613 6 C s
392 15.876311 15 C s 43 -13.314532 2 C py
203 -12.942803 8 C s 96 -12.842333 4 C px
97 -12.353900 4 C py 448 11.903485 17 C py
41 -10.059512 2 C s 69 -9.879535 3 C px
Vector 199 Occ=0.000000D+00 E= 8.440927D-01
MO Center= -8.5D-01, 2.8D-01, 1.0D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.225693 7 C pz 179 -0.992061 7 C pz
445 0.995550 17 C pz 44 0.791700 2 C pz
283 0.760085 11 C pz 40 -0.739211 2 C pz
152 0.711490 6 C pz 449 -0.671906 17 C pz
422 0.665678 16 C pz 496 0.633447 19 H pz
Vector 200 Occ=0.000000D+00 E= 8.506766D-01
MO Center= 4.2D-01, 5.7D-02, -9.0D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 14.571237 4 C s 176 9.598297 7 C s
178 -9.276046 7 C py 419 9.229109 16 C s
257 -8.655096 10 C s 338 -8.160538 13 C s
258 7.409441 10 C px 97 -6.587771 4 C py
259 -6.409971 10 C py 284 -6.280320 11 C s
Vector 201 Occ=0.000000D+00 E= 8.572381D-01
MO Center= 9.5D-01, -1.8D+00, -3.4D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 12.787768 7 C s 419 12.186657 16 C s
338 -12.021044 13 C s 95 -11.149085 4 C s
257 -10.893718 10 C s 205 -10.090746 8 C py
41 9.411753 2 C s 258 8.926237 10 C px
43 8.644424 2 C py 177 -8.312394 7 C px
Vector 202 Occ=0.000000D+00 E= 8.658212D-01
MO Center= -3.1D-01, 1.1D+00, 1.0D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 17.522333 4 C s 69 -7.755162 3 C px
448 7.734379 17 C py 43 -6.707363 2 C py
123 -6.700129 5 C px 420 -6.345124 16 C px
64 5.861808 3 C s 177 -5.783637 7 C px
257 -5.699456 10 C s 91 -5.568435 4 C s
Vector 203 Occ=0.000000D+00 E= 8.666520D-01
MO Center= 3.6D-01, -8.6D-01, 2.2D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.458519 7 C pz 314 1.327490 12 O pz
148 -1.318684 6 C pz 283 -1.239840 11 C pz
206 -1.231411 8 C pz 256 1.035566 10 C pz
260 0.941956 10 C pz 175 0.937135 7 C pz
287 -0.842230 11 C pz 152 -0.732448 6 C pz
Vector 204 Occ=0.000000D+00 E= 8.711944D-01
MO Center= 2.9D-01, 1.5D+00, -2.9D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 6.589209 4 C s 68 5.509724 3 C s
421 -5.028137 16 C py 123 4.647732 5 C px
257 4.074325 10 C s 65 -3.877057 3 C px
178 3.529750 7 C py 39 -3.484457 2 C py
14 3.442720 1 O s 174 -3.411842 7 C py
Vector 205 Occ=0.000000D+00 E= 8.765676D-01
MO Center= 8.5D-01, -2.2D+00, 3.9D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 15.073930 6 C s 286 -13.388670 11 C py
95 -11.202596 4 C s 394 -10.529508 15 C py
176 9.889323 7 C s 259 -9.664238 10 C py
392 -9.707906 15 C s 122 8.810157 5 C s
257 -8.332045 10 C s 68 -7.400498 3 C s
Vector 206 Occ=0.000000D+00 E= 8.826079D-01
MO Center= 1.0D-03, 2.4D+00, -7.7D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -9.262540 3 C s 64 8.912344 3 C s
151 8.533988 6 C py 69 -8.165781 3 C px
205 -8.011240 8 C py 122 7.759652 5 C s
95 6.444725 4 C s 70 5.866076 3 C py
286 5.855358 11 C py 92 4.899096 4 C px
Vector 207 Occ=0.000000D+00 E= 8.921124D-01
MO Center= -2.9D-01, 3.0D-02, 5.6D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -0.774590 3 C pz 148 -0.735430 6 C pz
40 0.726830 2 C pz 121 0.667733 5 C pz
337 -0.626422 13 C pz 418 0.613304 16 C pz
283 0.594987 11 C pz 125 -0.555518 5 C pz
152 0.534532 6 C pz 445 -0.454896 17 C pz
Vector 208 Occ=0.000000D+00 E= 8.964170D-01
MO Center= 2.0D-01, -2.0D-01, 2.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 6.957008 15 C s 151 -5.059138 6 C py
415 -4.923851 16 C s 118 4.883658 5 C s
70 -4.541082 3 C py 205 4.483053 8 C py
258 -4.086712 10 C px 259 -3.627617 10 C py
123 3.245163 5 C px 286 -3.111826 11 C py
Vector 209 Occ=0.000000D+00 E= 9.071209D-01
MO Center= 2.5D-02, -3.7D-01, 6.7D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 15.223043 13 C s 419 -15.248098 16 C s
176 -10.864195 7 C s 393 -9.403139 15 C px
340 -7.442332 13 C py 43 -7.168561 2 C py
284 6.777411 11 C s 257 6.678021 10 C s
41 -6.559737 2 C s 259 5.863586 10 C py
Vector 210 Occ=0.000000D+00 E= 9.141317D-01
MO Center= 8.3D-02, -3.8D-01, -6.0D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 9.151445 11 C py 284 6.800737 11 C s
68 -6.757191 3 C s 151 5.908756 6 C py
69 -5.651928 3 C px 122 5.117897 5 C s
392 -5.090708 15 C s 96 -4.749226 4 C px
177 -4.717088 7 C px 124 4.597910 5 C py
Vector 211 Occ=0.000000D+00 E= 9.163620D-01
MO Center= 2.4D-01, 2.2D-01, 6.7D-04, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 1.743959 10 C pz 283 -1.651746 11 C pz
148 -1.200777 6 C pz 337 1.130147 13 C pz
202 -1.016702 8 C pz 175 0.906379 7 C pz
121 0.796306 5 C pz 391 -0.741564 15 C pz
179 0.687506 7 C pz 445 -0.659320 17 C pz
Vector 212 Occ=0.000000D+00 E= 9.191647D-01
MO Center= 7.1D-01, -2.0D-02, 1.7D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 23.379986 4 C s 392 12.735041 15 C s
118 9.805639 5 C s 151 -9.740524 6 C py
149 -9.022670 6 C s 420 -8.634074 16 C px
43 -7.716185 2 C py 177 7.677021 7 C px
203 -7.349025 8 C s 284 -7.051886 11 C s
Vector 213 Occ=0.000000D+00 E= 9.242565D-01
MO Center= 4.9D-01, 1.1D+00, -2.4D-04, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 13.657310 8 C py 68 8.309057 3 C s
177 8.257860 7 C px 259 -7.811377 10 C py
258 -6.272724 10 C px 122 -6.082598 5 C s
446 5.982265 17 C s 178 -5.143233 7 C py
173 4.943510 7 C px 145 -4.546347 6 C s
Vector 214 Occ=0.000000D+00 E= 9.324230D-01
MO Center= -6.2D-01, 8.1D-01, -2.3D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.708903 8 C pz 256 -1.693600 10 C pz
283 1.554909 11 C pz 175 -1.063817 7 C pz
94 -0.850248 4 C pz 314 -0.842100 12 O pz
67 0.794114 3 C pz 152 0.686039 6 C pz
148 0.630122 6 C pz 233 -0.538162 9 O pz
Vector 215 Occ=0.000000D+00 E= 9.387779D-01
MO Center= 3.2D-02, -4.1D-01, 9.3D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 7.716263 6 C py 419 6.738627 16 C s
420 6.290867 16 C px 393 6.126553 15 C px
446 6.036175 17 C s 258 5.723654 10 C px
338 -5.600893 13 C s 199 5.491311 8 C s
95 -5.087674 4 C s 174 4.636854 7 C py
Vector 216 Occ=0.000000D+00 E= 9.445132D-01
MO Center= 5.6D-01, -2.1D-01, -5.7D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 27.766403 4 C s 151 -14.130089 6 C py
393 -12.332552 15 C px 420 -12.246943 16 C px
448 10.890610 17 C py 203 -9.747164 8 C s
43 -9.405846 2 C py 340 -9.250704 13 C py
69 -9.158027 3 C px 388 -8.855098 15 C s
Vector 217 Occ=0.000000D+00 E= 9.495166D-01
MO Center= 2.0D-01, 6.9D-01, -4.2D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.636237 2 C py 65 7.129865 3 C px
95 -7.102736 4 C s 43 6.838987 2 C py
147 -6.853069 6 C py 174 6.024449 7 C py
118 5.954057 5 C s 120 -5.670750 5 C py
442 5.366751 17 C s 149 5.099621 6 C s
Vector 218 Occ=0.000000D+00 E= 9.605984D-01
MO Center= 3.8D-01, -1.4D+00, 1.7D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 0.774867 10 C pz 418 -0.579533 16 C pz
175 0.514551 7 C pz 148 -0.503962 6 C pz
391 0.454515 15 C pz 256 -0.447531 10 C pz
287 -0.438660 11 C pz 294 -0.428532 11 C d -1
337 -0.426773 13 C pz 395 -0.421908 15 C pz
Vector 219 Occ=0.000000D+00 E= 9.638543D-01
MO Center= -1.3D-01, -1.1D+00, 3.7D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
418 -1.018800 16 C pz 391 0.983002 15 C pz
148 -0.666530 6 C pz 175 0.653612 7 C pz
202 -0.619306 8 C pz 152 0.604680 6 C pz
287 -0.576513 11 C pz 445 0.559437 17 C pz
40 -0.504892 2 C pz 67 0.478956 3 C pz
Vector 220 Occ=0.000000D+00 E= 9.701041D-01
MO Center= 4.5D-01, -2.7D-01, -1.2D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 10.257439 4 C s 392 8.266661 15 C s
43 -8.063566 2 C py 146 7.922965 6 C px
173 6.801014 7 C px 149 -6.495958 6 C s
178 6.094099 7 C py 199 5.769844 8 C s
64 5.003132 3 C s 336 5.016124 13 C py
Vector 221 Occ=0.000000D+00 E= 9.949712D-01
MO Center= 6.9D-01, -4.9D-01, -1.8D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 11.134895 11 C py 151 9.363810 6 C py
176 -8.467744 7 C s 257 7.931441 10 C s
178 7.136418 7 C py 259 6.499744 10 C py
284 6.376480 11 C s 95 -5.794693 4 C s
334 5.050764 13 C s 38 4.866801 2 C px
Vector 222 Occ=0.000000D+00 E= 9.976551D-01
MO Center= -6.7D-03, 8.9D-01, -9.6D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 11.168966 12 O s 199 -10.038228 8 C s
259 -7.071426 10 C py 388 6.942628 15 C s
177 -6.822663 7 C px 68 -6.429349 3 C s
95 6.178343 4 C s 282 -5.815921 11 C py
147 5.472531 6 C py 178 -5.460944 7 C py
Vector 223 Occ=0.000000D+00 E= 9.990320D-01
MO Center= 6.2D-01, 3.1D-01, 9.6D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 -1.102463 15 C pz 337 1.083395 13 C pz
418 0.985375 16 C pz 283 -0.864056 11 C pz
256 0.787582 10 C pz 445 -0.771899 17 C pz
121 -0.572602 5 C pz 148 0.563047 6 C pz
125 0.414493 5 C pz 161 -0.411089 6 C d 1
Vector 224 Occ=0.000000D+00 E= 1.000155D+00
MO Center= 2.2D-01, -1.7D+00, -2.7D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
444 8.850330 17 C py 419 8.631018 16 C s
338 -8.283818 13 C s 416 -7.945275 16 C px
259 -7.859148 10 C py 253 -7.294926 10 C s
178 -7.000154 7 C py 393 6.794988 15 C px
176 6.000416 7 C s 335 5.803621 13 C px
Vector 225 Occ=0.000000D+00 E= 1.013835D+00
MO Center= -5.3D-01, -8.4D-01, 1.9D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
444 -8.994281 17 C py 95 8.551679 4 C s
281 -7.513858 11 C px 334 6.732250 13 C s
286 6.670925 11 C py 473 -6.688670 18 O s
149 -6.535094 6 C s 254 -6.541669 10 C px
230 6.225217 9 O s 255 -5.972193 10 C py
Vector 226 Occ=0.000000D+00 E= 1.036110D+00
MO Center= 4.0D-02, 1.3D+00, -8.8D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 11.506185 6 C py 419 10.735324 16 C s
446 9.482694 17 C s 286 9.391366 11 C py
393 8.853155 15 C px 313 8.650703 12 O py
420 7.949628 16 C px 178 -7.704782 7 C py
392 -7.633738 15 C s 281 7.434304 11 C px
Vector 227 Occ=0.000000D+00 E= 1.039695D+00
MO Center= -4.0D-02, 1.2D+00, -1.3D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 8.303536 8 C py 311 -6.735213 12 O s
176 -5.895293 7 C s 419 -5.860777 16 C s
257 5.722436 10 C s 200 -5.604232 8 C px
14 5.318789 1 O s 68 5.020275 3 C s
338 5.026175 13 C s 230 -4.919805 9 O s
Vector 228 Occ=0.000000D+00 E= 1.052132D+00
MO Center= 9.0D-02, -8.3D-01, -6.8D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
443 -8.532625 17 C px 199 7.987093 8 C s
415 7.972785 16 C s 313 7.925614 12 O py
255 -7.767282 10 C py 258 7.720393 10 C px
473 -7.353933 18 O s 254 7.200444 10 C px
392 -6.222342 15 C s 284 5.642608 11 C s
Vector 229 Occ=0.000000D+00 E= 1.055540D+00
MO Center= 3.4D-01, -6.5D-01, 2.0D-04, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.258432 7 C pz 337 -1.024523 13 C pz
40 -0.942931 2 C pz 202 -0.856341 8 C pz
67 0.845976 3 C pz 283 0.676580 11 C pz
287 0.595874 11 C pz 148 -0.562212 6 C pz
391 0.550038 15 C pz 121 0.505197 5 C pz
Vector 230 Occ=0.000000D+00 E= 1.067755D+00
MO Center= -4.4D-01, -7.5D-02, 8.0D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 8.094490 4 C s 41 -7.559961 2 C s
14 7.032085 1 O s 172 -6.339749 7 C s
205 6.024053 8 C py 286 5.475405 11 C py
38 5.413978 2 C px 69 -5.335915 3 C px
311 -5.133186 12 O s 338 5.135455 13 C s
Vector 231 Occ=0.000000D+00 E= 1.083444D+00
MO Center= -2.3D-01, 9.4D-01, -2.9D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.336655 7 C pz 40 -1.131688 2 C pz
256 0.954296 10 C pz 445 -0.815343 17 C pz
202 -0.808180 8 C pz 67 0.764676 3 C pz
506 -0.751633 20 H pz 418 0.536456 16 C pz
546 -0.531269 24 H pz 44 -0.492896 2 C pz
Vector 232 Occ=0.000000D+00 E= 1.086566D+00
MO Center= -9.5D-02, -1.0D+00, -1.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.462551 3 C s 205 13.093763 8 C py
122 -10.972125 5 C s 95 -10.281570 4 C s
285 -10.330572 11 C px 96 8.835388 4 C px
420 7.346538 16 C px 257 7.306091 10 C s
69 7.125494 3 C px 150 6.105827 6 C px
Vector 233 Occ=0.000000D+00 E= 1.092396D+00
MO Center= 1.1D-02, 3.5D-01, 2.5D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 8.731325 6 C py 311 7.989437 12 O s
37 7.909262 2 C s 118 -7.595030 5 C s
338 -7.106387 13 C s 176 6.945057 7 C s
419 6.924635 16 C s 286 -6.645322 11 C py
200 -6.371800 8 C px 43 6.055503 2 C py
Vector 234 Occ=0.000000D+00 E= 1.098495D+00
MO Center= -1.3D-01, 3.3D-01, 2.3D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 8.756688 4 C s 151 -6.404545 6 C py
38 5.581338 2 C px 415 5.362986 16 C s
146 5.114692 6 C px 64 -4.952374 3 C s
392 4.860773 15 C s 280 -4.506360 11 C s
443 -4.492262 17 C px 311 -4.091979 12 O s
Vector 235 Occ=0.000000D+00 E= 1.113148D+00
MO Center= 6.4D-01, -7.2D-01, 4.1D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 12.136927 3 C s 336 -11.550477 13 C py
281 11.429626 11 C px 176 -9.547758 7 C s
254 9.362402 10 C px 388 -8.794476 15 C s
286 8.672898 11 C py 91 -8.378778 4 C s
415 8.408695 16 C s 257 8.202502 10 C s
Vector 236 Occ=0.000000D+00 E= 1.120765D+00
MO Center= 9.9D-01, 2.1D+00, -3.0D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.051142 5 C pz 94 -1.711589 4 C pz
148 -1.265642 6 C pz 256 -1.000272 10 C pz
526 -0.998873 22 H pz 67 0.983415 3 C pz
445 0.738741 17 C pz 506 -0.564850 20 H pz
105 0.521954 4 C d -1 98 0.496082 4 C pz
Vector 237 Occ=0.000000D+00 E= 1.130731D+00
MO Center= -1.9D-01, -1.7D-01, 3.6D-04, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.673600 3 C s 122 -10.226122 5 C s
177 8.770338 7 C px 257 8.034899 10 C s
205 7.632791 8 C py 176 -7.531040 7 C s
258 -7.268622 10 C px 282 -6.527394 11 C py
392 6.475587 15 C s 311 5.913945 12 O s
Vector 238 Occ=0.000000D+00 E= 1.132452D+00
MO Center= 2.3D-01, 1.3D+00, -4.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 1.332282 10 C pz 67 1.285383 3 C pz
94 -1.287145 4 C pz 152 -1.211817 6 C pz
283 -1.163706 11 C pz 179 1.110261 7 C pz
148 0.889980 6 C pz 175 -0.826496 7 C pz
287 0.584845 11 C pz 132 0.576341 5 C d -1
Vector 239 Occ=0.000000D+00 E= 1.139351D+00
MO Center= -3.6D-01, -7.7D-01, 1.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 10.557972 16 C s 258 10.225822 10 C px
338 -8.794677 13 C s 205 -8.362902 8 C py
68 -7.872627 3 C s 201 -6.941341 8 C py
177 -5.771296 7 C px 335 -5.618019 13 C px
149 -5.359422 6 C s 286 5.158579 11 C py
Vector 240 Occ=0.000000D+00 E= 1.146378D+00
MO Center= 4.2D-01, -6.6D-01, -9.5D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 11.038365 6 C py 257 10.787028 10 C s
415 -10.456355 16 C s 205 10.059444 8 C py
446 9.550456 17 C s 37 8.918064 2 C s
122 -8.785780 5 C s 64 -8.618370 3 C s
68 8.545197 3 C s 442 8.585399 17 C s
Vector 241 Occ=0.000000D+00 E= 1.160537D+00
MO Center= 5.9D-01, -2.1D-01, 7.2D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -2.083963 11 C pz 260 1.899709 10 C pz
418 1.463070 16 C pz 391 -1.399505 15 C pz
341 1.028559 13 C pz 148 -0.981092 6 C pz
94 -0.936031 4 C pz 314 0.918755 12 O pz
445 -0.914254 17 C pz 175 0.858405 7 C pz
Vector 242 Occ=0.000000D+00 E= 1.177001D+00
MO Center= 4.4D-01, 1.2D+00, 4.0D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 14.057843 5 C s 91 -12.849958 4 C s
64 12.158690 3 C s 281 -9.897477 11 C px
37 -9.366393 2 C s 334 8.778923 13 C s
253 -8.675355 10 C s 172 -7.665269 7 C s
286 -7.528110 11 C py 176 7.379283 7 C s
Vector 243 Occ=0.000000D+00 E= 1.191376D+00
MO Center= 1.8D-01, -3.2D-01, -3.7D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.895934 2 C pz 121 0.639473 5 C pz
67 -0.618375 3 C pz 445 -0.621189 17 C pz
256 0.616027 10 C pz 546 -0.615475 24 H pz
536 -0.602179 23 H pz 80 -0.515456 3 C d 1
506 0.510149 20 H pz 337 -0.500676 13 C pz
Vector 244 Occ=0.000000D+00 E= 1.197787D+00
MO Center= 2.3D-01, -1.2D+00, 1.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 13.179446 8 C py 68 10.113403 3 C s
257 10.039533 10 C s 176 -9.810639 7 C s
419 -9.562024 16 C s 281 -8.709366 11 C px
334 8.409729 13 C s 415 7.849599 16 C s
122 -7.789136 5 C s 253 -7.560074 10 C s
Vector 245 Occ=0.000000D+00 E= 1.207174D+00
MO Center= 3.7D-04, 2.5D-01, -4.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.181787 7 C pz 206 -1.555509 8 C pz
44 -1.401004 2 C pz 260 1.233766 10 C pz
148 -1.225069 6 C pz 175 1.074445 7 C pz
152 -0.918350 6 C pz 314 0.877464 12 O pz
13 -0.818613 1 O pz 202 -0.806522 8 C pz
Vector 246 Occ=0.000000D+00 E= 1.221294D+00
MO Center= -1.5D-01, 1.7D+00, 1.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 13.381602 7 C s 253 13.291283 10 C s
442 -8.872119 17 C s 257 7.568023 10 C s
176 -7.063600 7 C s 286 7.049593 11 C py
64 -6.916846 3 C s 199 -6.784853 8 C s
39 6.700222 2 C py 68 6.255359 3 C s
Vector 247 Occ=0.000000D+00 E= 1.228194D+00
MO Center= -7.6D-01, 1.4D+00, -4.3D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 28.486886 2 C s 172 -14.981008 7 C s
174 -11.970459 7 C py 255 10.576122 10 C py
442 9.685276 17 C s 64 -9.246688 3 C s
173 8.781945 7 C px 39 -7.782904 2 C py
176 -6.889790 7 C s 444 6.901650 17 C py
Vector 248 Occ=0.000000D+00 E= 1.232698D+00
MO Center= -2.9D-02, -4.6D-02, 2.0D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 2.002916 10 C pz 287 -1.546949 11 C pz
44 1.133594 2 C pz 283 -1.125683 11 C pz
256 1.075914 10 C pz 445 -1.054248 17 C pz
314 0.972572 12 O pz 418 0.944769 16 C pz
449 -0.932513 17 C pz 13 0.915036 1 O pz
Vector 249 Occ=0.000000D+00 E= 1.241180D+00
MO Center= -5.0D-01, 2.1D-01, 4.0D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 26.758772 6 C s 173 -16.280390 7 C px
280 16.229264 11 C s 118 -16.049762 5 C s
253 -15.159526 10 C s 172 -14.074695 7 C s
64 -13.933941 3 C s 91 11.709768 4 C s
415 -10.733332 16 C s 146 -10.249763 6 C px
Vector 250 Occ=0.000000D+00 E= 1.242181D+00
MO Center= -1.6D+00, 1.5D+00, -3.1D-04, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.638507 2 C pz 179 -2.367471 7 C pz
13 1.820530 1 O pz 17 -1.369246 1 O pz
175 1.167496 7 C pz 71 -1.145514 3 C pz
40 -0.970836 2 C pz 152 0.909376 6 C pz
148 -0.695061 6 C pz 9 -0.654344 1 O pz
Vector 251 Occ=0.000000D+00 E= 1.257437D+00
MO Center= -6.6D-01, -1.3D+00, -1.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 21.464300 7 C s 442 21.295786 17 C s
145 -17.851222 6 C s 91 -13.185471 4 C s
64 11.953114 3 C s 205 -11.676072 8 C py
176 11.481601 7 C s 415 -11.433345 16 C s
257 -11.155524 10 C s 118 11.019182 5 C s
Vector 252 Occ=0.000000D+00 E= 1.269211D+00
MO Center= -8.8D-01, 5.6D-01, -2.1D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 10.248443 8 C py 199 9.845996 8 C s
64 9.698508 3 C s 91 -9.585536 4 C s
257 8.946261 10 C s 176 -8.851407 7 C s
388 8.817539 15 C s 68 7.189292 3 C s
177 6.860187 7 C px 335 6.247683 13 C px
Vector 253 Occ=0.000000D+00 E= 1.269770D+00
MO Center= -2.1D+00, -2.4D+00, 3.2D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.120357 17 C pz 260 -2.776921 10 C pz
472 2.111920 18 O pz 476 -1.646320 18 O pz
422 -1.309340 16 C pz 44 -0.954135 2 C pz
179 0.958449 7 C pz 287 0.828983 11 C pz
468 -0.739828 18 O pz 256 0.635836 10 C pz
Vector 254 Occ=0.000000D+00 E= 1.277908D+00
MO Center= 1.6D-01, 5.8D-02, -4.0D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 23.168497 11 C s 91 -19.384949 4 C s
118 18.751877 5 C s 145 -18.799099 6 C s
334 -17.047223 13 C s 388 16.956350 15 C s
415 -16.482093 16 C s 254 -15.515066 10 C px
64 13.208288 3 C s 172 10.840532 7 C s
Vector 255 Occ=0.000000D+00 E= 1.288141D+00
MO Center= -9.3D-01, 6.3D-02, 6.6D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 21.591250 10 C s 201 13.949681 8 C py
172 -13.580747 7 C s 37 9.194305 2 C s
173 9.130392 7 C px 91 8.982630 4 C s
254 -8.769511 10 C px 64 -8.706967 3 C s
442 -7.923300 17 C s 257 -7.242942 10 C s
Vector 256 Occ=0.000000D+00 E= 1.289546D+00
MO Center= -3.7D-01, -1.7D-02, -4.1D-04, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.543177 8 C pz 229 1.541245 9 O pz
233 -1.383900 9 O pz 310 -1.351174 12 O pz
314 1.098383 12 O pz 152 -0.852926 6 C pz
287 -0.593884 11 C pz 215 -0.545762 8 C d 1
225 -0.484928 9 O pz 306 0.451529 12 O pz
Vector 257 Occ=0.000000D+00 E= 1.303283D+00
MO Center= -5.4D-02, 4.7D-01, 7.8D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 22.868431 10 C s 388 -13.770105 15 C s
91 -13.076299 4 C s 64 12.874738 3 C s
280 -11.678014 11 C s 442 -11.116217 17 C s
199 -9.769931 8 C s 415 9.780441 16 C s
334 9.107837 13 C s 172 7.876462 7 C s
Vector 258 Occ=0.000000D+00 E= 1.313247D+00
MO Center= 5.0D-01, -1.5D+00, -4.9D-04, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -1.681671 11 C pz 341 1.637854 13 C pz
260 1.597062 10 C pz 206 -1.148276 8 C pz
449 -1.086727 17 C pz 364 1.073565 14 O pz
179 1.049994 7 C pz 445 1.020052 17 C pz
368 -0.943849 14 O pz 350 0.878687 13 C d 1
Vector 259 Occ=0.000000D+00 E= 1.315946D+00
MO Center= -3.2D-01, 1.2D+00, 1.0D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 -14.138143 11 C s 172 13.451294 7 C s
39 10.015712 2 C py 254 9.798723 10 C px
91 -8.961385 4 C s 334 8.117206 13 C s
201 -7.313144 8 C py 253 7.263539 10 C s
388 -7.098537 15 C s 442 -6.984540 17 C s
Vector 260 Occ=0.000000D+00 E= 1.328474D+00
MO Center= 4.0D-01, -3.3D-01, 2.2D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 2.101563 8 C pz 179 -1.587747 7 C pz
341 1.539182 13 C pz 229 1.357619 9 O pz
310 1.292193 12 O pz 152 1.268342 6 C pz
233 -1.202751 9 O pz 364 1.113236 14 O pz
368 -1.047471 14 O pz 148 -0.956520 6 C pz
Vector 261 Occ=0.000000D+00 E= 1.338392D+00
MO Center= 6.4D-01, -1.3D+00, -4.4D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 -18.033022 16 C s 145 16.976298 6 C s
172 -17.015426 7 C s 118 -14.957053 5 C s
91 13.409543 4 C s 64 -11.662768 3 C s
37 10.900977 2 C s 280 10.484396 11 C s
442 7.988839 17 C s 443 7.480139 17 C px
Vector 262 Occ=0.000000D+00 E= 1.349383D+00
MO Center= 1.0D+00, -9.2D-01, 3.7D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 13.445962 2 C s 64 -12.923075 3 C s
174 -8.924897 7 C py 253 -8.874835 10 C s
145 8.813373 6 C s 335 8.243528 13 C px
38 7.563102 2 C px 388 7.393691 15 C s
280 6.877882 11 C s 201 -6.285648 8 C py
Vector 263 Occ=0.000000D+00 E= 1.356169D+00
MO Center= 4.0D-01, 2.1D+00, -3.6D-04, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.126060 7 C pz 132 -0.958105 5 C d -1
152 -0.895105 6 C pz 51 -0.868403 2 C d -1
78 -0.758367 3 C d -1 134 -0.712374 5 C d 1
107 -0.688107 4 C d 1 67 0.639679 3 C pz
53 0.563995 2 C d 1 188 -0.501793 7 C d 1
Vector 264 Occ=0.000000D+00 E= 1.367369D+00
MO Center= 2.0D-01, -6.0D-01, 1.4D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 1.073142 10 C pz 456 -0.822959 17 C d -1
202 -0.733265 8 C pz 260 -0.712522 10 C pz
348 -0.709754 13 C d -1 152 -0.621947 6 C pz
472 0.549297 18 O pz 134 -0.541007 5 C d 1
404 0.539509 15 C d 1 78 -0.531463 3 C d -1
Vector 265 Occ=0.000000D+00 E= 1.367625D+00
MO Center= 2.3D-01, -8.7D-01, -1.9D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -20.533754 15 C s 415 19.400099 16 C s
334 19.033021 13 C s 255 -15.670779 10 C py
442 -13.973294 17 C s 199 13.637369 8 C s
282 10.368366 11 C py 389 8.588206 15 C px
443 -8.482413 17 C px 416 8.288851 16 C px
Vector 266 Occ=0.000000D+00 E= 1.374225D+00
MO Center= 2.0D+00, -1.2D+00, 7.1D-04, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 3.104580 11 C pz 341 -3.088961 13 C pz
260 -2.020711 10 C pz 364 -1.599761 14 O pz
368 1.435371 14 O pz 395 1.418781 15 C pz
310 1.078887 12 O pz 314 -0.966887 12 O pz
449 0.879736 17 C pz 337 0.853968 13 C pz
Vector 267 Occ=0.000000D+00 E= 1.377844D+00
MO Center= 6.4D-02, 3.6D-01, -1.5D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 23.409848 10 C s 442 -18.853128 17 C s
37 15.836057 2 C s 255 -15.463420 10 C py
174 -14.729985 7 C py 64 -9.863367 3 C s
282 9.863738 11 C py 388 -9.867466 15 C s
444 -9.851198 17 C py 147 9.566856 6 C py
Vector 268 Occ=0.000000D+00 E= 1.383119D+00
MO Center= 4.6D-01, 9.5D-01, 8.1D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 18.738234 5 C s 199 18.746917 8 C s
174 18.569002 7 C py 37 -16.155899 2 C s
145 -12.729615 6 C s 147 -12.770896 6 C py
253 -11.123824 10 C s 64 9.882785 3 C s
91 -9.234949 4 C s 173 8.703327 7 C px
Vector 269 Occ=0.000000D+00 E= 1.390481D+00
MO Center= 5.5D-01, 4.3D-01, -6.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 11.928182 7 C s 442 11.293563 17 C s
146 8.320360 6 C px 91 8.012778 4 C s
280 -7.494833 11 C s 255 6.423686 10 C py
64 -5.595534 3 C s 118 -5.393408 5 C s
392 5.302254 15 C s 173 5.191750 7 C px
Vector 270 Occ=0.000000D+00 E= 1.405101D+00
MO Center= -4.1D-02, 8.4D-01, -4.2D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.755184 7 C pz 260 -1.453190 10 C pz
287 1.449289 11 C pz 152 -1.286556 6 C pz
175 -1.251232 7 C pz 449 0.999281 17 C pz
44 -0.990409 2 C pz 80 0.902180 3 C d 1
51 -0.819889 2 C d -1 161 0.715839 6 C d 1
Vector 271 Occ=0.000000D+00 E= 1.407461D+00
MO Center= 2.5D-02, 1.3D+00, 2.2D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 -14.090925 10 C py 199 13.975686 8 C s
172 -12.118985 7 C s 442 -10.621337 17 C s
64 10.560614 3 C s 145 -10.327156 6 C s
120 -8.521556 5 C py 39 -8.423653 2 C py
200 6.597679 8 C px 37 6.202133 2 C s
Vector 272 Occ=0.000000D+00 E= 1.410443D+00
MO Center= 4.0D-01, -3.4D-01, 3.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 1.061744 15 C d 1 431 0.875492 16 C d 1
186 -0.833977 7 C d -1 107 -0.821622 4 C d 1
267 -0.678943 10 C d -1 337 0.679190 13 C pz
40 0.644525 2 C pz 80 -0.544631 3 C d 1
445 -0.519090 17 C pz 152 0.428028 6 C pz
Vector 273 Occ=0.000000D+00 E= 1.411094D+00
MO Center= -1.8D-01, 5.8D-01, 5.2D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 9.736778 8 C s 253 -6.376640 10 C s
172 -6.316250 7 C s 200 5.714545 8 C px
255 -5.204101 10 C py 39 -4.763716 2 C py
68 4.761525 3 C s 120 4.754423 5 C py
65 -4.450639 3 C px 415 4.463868 16 C s
Vector 274 Occ=0.000000D+00 E= 1.418333D+00
MO Center= 1.7D-01, -2.0D+00, -2.6D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 -9.967827 5 C s 257 9.706590 10 C s
389 -9.342335 15 C px 37 9.283713 2 C s
176 -8.913768 7 C s 205 8.500620 8 C py
416 -8.360365 16 C px 145 8.161018 6 C s
68 7.692580 3 C s 174 -7.342880 7 C py
Vector 275 Occ=0.000000D+00 E= 1.426731D+00
MO Center= 3.0D-01, 2.4D-02, -6.2D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 14.217741 4 C s 149 -8.788542 6 C s
442 -8.041643 17 C s 392 6.459748 15 C s
415 5.701637 16 C s 43 -4.934405 2 C py
284 -4.873488 11 C s 334 -4.778165 13 C s
280 4.714478 11 C s 443 -4.464071 17 C px
Vector 276 Occ=0.000000D+00 E= 1.427454D+00
MO Center= -1.5D-01, 2.1D+00, 4.0D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 14.854442 8 C s 118 -11.257654 5 C s
95 9.559527 4 C s 174 9.416878 7 C py
39 9.107737 2 C py 68 -8.968362 3 C s
96 -7.047370 4 C px 200 6.985204 8 C px
254 6.777670 10 C px 65 6.732583 3 C px
Vector 277 Occ=0.000000D+00 E= 1.444580D+00
MO Center= 8.6D-01, 3.8D-01, -2.0D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -9.430598 5 C s 118 9.133572 5 C s
149 -8.810791 6 C s 392 8.662014 15 C s
91 -8.541134 4 C s 68 7.950300 3 C s
340 6.906612 13 C py 97 -6.135599 4 C py
95 6.015539 4 C s 284 -5.899297 11 C s
Vector 278 Occ=0.000000D+00 E= 1.459438D+00
MO Center= 3.4D-01, 1.1D+00, -4.5D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.014078 3 C d -1 256 0.970826 10 C pz
105 -0.880546 4 C d -1 310 -0.713802 12 O pz
296 -0.678909 11 C d 1 456 -0.626596 17 C d -1
132 -0.621402 5 C d -1 159 -0.613061 6 C d -1
148 -0.564443 6 C pz 431 -0.566691 16 C d 1
Vector 279 Occ=0.000000D+00 E= 1.460971D+00
MO Center= 4.9D-01, -1.7D+00, 6.5D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 17.067818 13 C s 280 -11.846286 11 C s
37 -9.588194 2 C s 173 -9.559354 7 C px
390 -8.451793 15 C py 442 -8.343798 17 C s
335 -8.290161 13 C px 254 8.142360 10 C px
419 8.077959 16 C s 444 8.107691 17 C py
Vector 280 Occ=0.000000D+00 E= 1.466105D+00
MO Center= 3.8D-02, -1.0D+00, 3.7D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 1.202647 11 C pz 260 -1.054051 10 C pz
283 -0.946274 11 C pz 269 -0.780322 10 C d 1
429 -0.726200 16 C d -1 152 -0.710015 6 C pz
431 -0.704916 16 C d 1 188 0.688221 7 C d 1
213 -0.680753 8 C d -1 402 0.646994 15 C d -1
Vector 281 Occ=0.000000D+00 E= 1.470631D+00
MO Center= -3.6D-02, 9.2D-01, -1.1D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 10.223069 4 C s 419 -9.038540 16 C s
37 -8.789882 2 C s 338 8.058895 13 C s
174 7.554526 7 C py 420 -7.251661 16 C px
199 6.942818 8 C s 393 -6.835886 15 C px
43 -6.641359 2 C py 145 6.457873 6 C s
Vector 282 Occ=0.000000D+00 E= 1.482978D+00
MO Center= 1.6D-01, 4.1D-01, 1.0D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 15.970224 8 C s 172 -11.335813 7 C s
334 8.883151 13 C s 37 8.781286 2 C s
286 8.667564 11 C py 257 8.509377 10 C s
442 -8.522870 17 C s 255 -8.155283 10 C py
446 7.656165 17 C s 151 7.530532 6 C py
Vector 283 Occ=0.000000D+00 E= 1.491275D+00
MO Center= 2.3D-01, 3.2D-01, 1.0D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 15.998830 8 C s 151 -12.909039 6 C py
257 -9.961561 10 C s 174 8.811225 7 C py
176 8.697643 7 C s 145 -8.317578 6 C s
286 -7.660377 11 C py 446 -7.515612 17 C s
253 -7.289178 10 C s 41 7.047729 2 C s
Vector 284 Occ=0.000000D+00 E= 1.503192D+00
MO Center= -2.1D-01, -2.3D-01, -1.9D-04, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -1.134023 10 C d -1 202 1.093451 8 C pz
186 0.982505 7 C d -1 215 -0.985551 8 C d 1
404 0.598888 15 C d 1 206 -0.575583 8 C pz
107 0.553468 4 C d 1 431 0.510532 16 C d 1
152 -0.504053 6 C pz 134 -0.491528 5 C d 1
Vector 285 Occ=0.000000D+00 E= 1.508689D+00
MO Center= 2.3D-01, 1.7D+00, 6.5D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 -12.633161 5 C s 37 12.464462 2 C s
91 10.574306 4 C s 66 8.091832 3 C py
172 8.087038 7 C s 64 -7.914051 3 C s
93 -7.757572 4 C py 146 7.466680 6 C px
173 6.112052 7 C px 145 -5.188235 6 C s
Vector 286 Occ=0.000000D+00 E= 1.510470D+00
MO Center= 1.1D-01, 3.1D-01, 5.4D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 14.400639 10 C px 444 14.081676 17 C py
95 -12.669116 4 C s 255 9.998130 10 C py
281 10.011609 11 C px 442 9.702570 17 C s
416 -8.748801 16 C px 280 -8.142531 11 C s
420 7.967095 16 C px 39 -7.808399 2 C py
Vector 287 Occ=0.000000D+00 E= 1.533218D+00
MO Center= 8.4D-01, -1.4D+00, -2.8D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 11.115032 11 C s 336 -7.379538 13 C py
254 -7.145754 10 C px 95 -6.142176 4 C s
388 -5.953254 15 C s 338 -5.703047 13 C s
43 5.217296 2 C py 419 5.070367 16 C s
37 4.921069 2 C s 91 4.902241 4 C s
Vector 288 Occ=0.000000D+00 E= 1.543665D+00
MO Center= 3.7D-01, -1.1D+00, 1.1D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 9.915934 7 C s 338 -9.549468 13 C s
419 9.343107 16 C s 146 9.090493 6 C px
442 8.755943 17 C s 39 -7.806466 2 C py
120 7.767928 5 C py 286 -7.458714 11 C py
173 7.360682 7 C px 257 -7.113423 10 C s
Vector 289 Occ=0.000000D+00 E= 1.553340D+00
MO Center= -3.8D-02, -1.2D+00, 6.0D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 16.428791 17 C s 334 -13.868290 13 C s
281 11.863733 11 C px 254 11.686798 10 C px
173 -8.922566 7 C px 415 -8.863473 16 C s
417 -8.311565 16 C py 146 -7.144624 6 C px
253 6.196147 10 C s 39 6.049376 2 C py
Vector 290 Occ=0.000000D+00 E= 1.566280D+00
MO Center= -1.2D+00, 1.5D+00, -2.1D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 9.190911 7 C px 254 -9.161419 10 C px
201 8.227880 8 C py 146 7.966715 6 C px
37 7.028532 2 C s 69 6.991636 3 C px
281 -6.143172 11 C px 64 -5.905846 3 C s
199 -5.874689 8 C s 340 5.813620 13 C py
Vector 291 Occ=0.000000D+00 E= 1.572883D+00
MO Center= -6.4D-01, -5.9D-01, -9.7D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.406099 8 C s 95 6.745737 4 C s
174 6.074133 7 C py 340 -5.143474 13 C py
388 5.152845 15 C s 420 -4.629640 16 C px
253 -4.598513 10 C s 68 -4.533162 3 C s
145 -4.467501 6 C s 448 4.482413 17 C py
Vector 292 Occ=0.000000D+00 E= 1.597824D+00
MO Center= 4.3D-01, 1.8D+00, 9.7D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.430685 6 C pz 125 -1.274941 5 C pz
71 -1.198949 3 C pz 98 1.201932 4 C pz
134 1.204383 5 C d 1 44 1.163428 2 C pz
148 -1.149263 6 C pz 105 1.131661 4 C d -1
179 -1.077447 7 C pz 67 1.007866 3 C pz
Vector 293 Occ=0.000000D+00 E= 1.598483D+00
MO Center= 8.4D-01, 2.8D+00, -1.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 18.341814 4 C s 149 -11.597001 6 C s
43 -9.890766 2 C py 69 -9.490224 3 C px
286 7.893901 11 C py 41 -7.622832 2 C s
392 7.505161 15 C s 96 -7.404401 4 C px
199 6.462317 8 C s 203 -6.363907 8 C s
Vector 294 Occ=0.000000D+00 E= 1.600159D+00
MO Center= -1.3D+00, -2.0D+00, 6.7D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 -11.135211 17 C s 280 10.577305 11 C s
173 10.272869 7 C px 254 -9.380237 10 C px
420 -8.379115 16 C px 37 7.694223 2 C s
151 -7.634093 6 C py 255 -7.367519 10 C py
172 -7.328311 7 C s 39 -6.987707 2 C py
Vector 295 Occ=0.000000D+00 E= 1.615737D+00
MO Center= 4.7D-01, -2.4D+00, 2.8D-04, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 -1.314505 16 C d -1 337 -1.286401 13 C pz
402 1.287419 15 C d -1 422 1.263341 16 C pz
445 1.265592 17 C pz 283 1.233371 11 C pz
449 -1.208968 17 C pz 341 1.198964 13 C pz
395 -1.192746 15 C pz 418 -1.135315 16 C pz
Vector 296 Occ=0.000000D+00 E= 1.619064D+00
MO Center= 3.8D-01, -4.9D-01, -1.1D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -18.275505 11 C px 146 17.627081 6 C px
173 17.581561 7 C px 254 -16.376702 10 C px
174 -15.562437 7 C py 255 -15.635420 10 C py
444 -15.630750 17 C py 39 -14.894700 2 C py
37 13.957105 2 C s 147 12.825657 6 C py
Vector 297 Occ=0.000000D+00 E= 1.627446D+00
MO Center= -1.3D+00, 2.3D-01, 2.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 10.236566 8 C s 253 -9.198440 10 C s
254 8.684365 10 C px 172 -8.489800 7 C s
444 8.059661 17 C py 95 -6.745887 4 C s
416 -6.017521 16 C px 336 -5.780886 13 C py
281 5.705212 11 C px 338 -5.265764 13 C s
Vector 298 Occ=0.000000D+00 E= 1.657587D+00
MO Center= 5.3D-01, -1.7D-01, 7.7D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 1.127603 11 C d 1 269 1.100073 10 C d 1
105 -0.952322 4 C d -1 134 -0.905998 5 C d 1
161 0.839558 6 C d 1 431 -0.842791 16 C d 1
456 -0.839460 17 C d -1 175 -0.765543 7 C pz
98 -0.751933 4 C pz 44 -0.744744 2 C pz
Vector 299 Occ=0.000000D+00 E= 1.692854D+00
MO Center= -7.9D-01, -8.7D-01, 7.0D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 9.368955 11 C s 145 -7.691893 6 C s
259 -6.456672 10 C py 442 -6.090951 17 C s
173 6.024066 7 C px 254 -5.992348 10 C px
178 -5.948897 7 C py 419 4.887168 16 C s
549 4.911567 25 H s 338 -4.836770 13 C s
Vector 300 Occ=0.000000D+00 E= 1.698507D+00
MO Center= 2.3D-02, 9.9D-01, -8.6D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -1.285812 6 C d 1 132 1.223229 5 C d -1
188 -1.213207 7 C d 1 51 -0.964727 2 C d -1
107 0.966217 4 C d 1 80 0.897704 3 C d 1
294 0.656654 11 C d -1 186 -0.617466 7 C d -1
287 -0.618311 11 C pz 159 0.610748 6 C d -1
Vector 301 Occ=0.000000D+00 E= 1.699817D+00
MO Center= 3.4D-02, 5.4D-01, 5.6D-04, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 8.478260 8 C s 37 -6.272205 2 C s
282 5.729613 11 C py 336 5.616269 13 C py
174 5.218269 7 C py 280 -5.123721 11 C s
255 -4.623678 10 C py 286 4.045866 11 C py
257 3.777787 10 C s 39 3.700976 2 C py
Vector 302 Occ=0.000000D+00 E= 1.717203D+00
MO Center= 1.2D-01, -3.9D-01, -1.0D-04, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
444 9.876893 17 C py 255 8.607377 10 C py
254 7.152028 10 C px 281 7.084435 11 C px
416 -6.170033 16 C px 442 6.117739 17 C s
39 5.653287 2 C py 173 -5.500384 7 C px
37 -5.416692 2 C s 174 5.152028 7 C py
Vector 303 Occ=0.000000D+00 E= 1.743709D+00
MO Center= 4.8D-01, -1.6D+00, 8.2D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 4.881755 10 C s 280 -4.452707 11 C s
147 -4.081712 6 C py 334 -3.537874 13 C s
120 -3.503779 5 C py 421 -3.029840 16 C py
393 -2.796489 15 C px 151 -2.676077 6 C py
529 2.680785 23 H s 390 2.652960 15 C py
Vector 304 Occ=0.000000D+00 E= 1.751535D+00
MO Center= 2.6D-01, 1.0D+00, 3.0D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 7.518136 6 C s 95 7.031421 4 C s
172 -4.702110 7 C s 281 -4.152047 11 C px
280 -3.971942 11 C s 201 3.873802 8 C py
174 3.792773 7 C py 10 3.570597 1 O s
43 -3.361230 2 C py 388 3.347211 15 C s
Vector 305 Occ=0.000000D+00 E= 1.768244D+00
MO Center= 5.6D-01, 5.6D-01, 6.5D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 7.806641 11 C s 145 -5.818560 6 C s
257 5.139273 10 C s 177 4.650576 7 C px
172 -4.586961 7 C s 68 4.389018 3 C s
176 -4.395044 7 C s 258 -4.111507 10 C px
39 -3.969664 2 C py 205 3.938755 8 C py
Vector 306 Occ=0.000000D+00 E= 1.783033D+00
MO Center= 8.3D-01, 4.1D-01, -2.6D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 7.219127 10 C s 176 -6.276365 7 C s
257 5.472886 10 C s 338 4.931355 13 C s
174 -4.747091 7 C py 286 4.745050 11 C py
419 -4.569327 16 C s 123 4.382383 5 C px
388 -4.378137 15 C s 205 4.308864 8 C py
Vector 307 Occ=0.000000D+00 E= 1.802557D+00
MO Center= 1.3D-01, -3.8D-02, 2.6D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 6.732843 11 C py 199 6.467954 8 C s
419 6.040306 16 C s 151 5.934570 6 C py
280 -5.852940 11 C s 201 5.485965 8 C py
173 5.426994 7 C px 172 -5.077844 7 C s
338 -4.915711 13 C s 149 -4.481872 6 C s
Vector 308 Occ=0.000000D+00 E= 1.829021D+00
MO Center= -1.4D-01, -4.9D-01, 4.7D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 15.752649 8 C s 118 12.395106 5 C s
145 -9.123298 6 C s 91 -8.776670 4 C s
254 8.775375 10 C px 253 -7.784161 10 C s
280 -5.692106 11 C s 442 5.514103 17 C s
334 5.397017 13 C s 469 -5.197642 18 O s
Vector 309 Occ=0.000000D+00 E= 1.836541D+00
MO Center= -3.8D-01, 2.3D+00, -3.0D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 21.103350 4 C s 91 -15.034240 4 C s
64 13.195171 3 C s 37 -12.588194 2 C s
43 -11.284203 2 C py 118 10.869229 5 C s
392 9.902272 15 C s 205 -9.592838 8 C py
173 -9.503677 7 C px 172 8.808245 7 C s
Vector 310 Occ=0.000000D+00 E= 1.858458D+00
MO Center= 1.7D+00, -2.1D+00, -8.3D-05, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 16.032191 13 C s 415 13.557210 16 C s
280 -13.333920 11 C s 388 -12.967308 15 C s
442 -12.978676 17 C s 255 -7.542451 10 C py
282 6.766067 11 C py 335 -6.203920 13 C px
253 5.965910 10 C s 118 -5.679338 5 C s
Vector 311 Occ=0.000000D+00 E= 1.873641D+00
MO Center= 1.0D+00, -1.4D+00, 8.6D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 10.521800 4 C s 388 -10.446778 15 C s
415 9.845212 16 C s 118 -9.553415 5 C s
145 8.728111 6 C s 64 -8.212671 3 C s
334 6.978691 13 C s 286 6.590438 11 C py
178 6.557219 7 C py 176 -6.319481 7 C s
Vector 312 Occ=0.000000D+00 E= 1.882404D+00
MO Center= -9.1D-02, 8.4D-01, -1.0D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 25.694429 4 C s 91 -21.082402 4 C s
118 19.521759 5 C s 64 17.342926 3 C s
145 -11.293995 6 C s 149 -10.208065 6 C s
392 9.896568 15 C s 448 8.373593 17 C py
41 -8.100934 2 C s 203 -7.732926 8 C s
Vector 313 Occ=0.000000D+00 E= 1.889177D+00
MO Center= -1.6D+00, 4.5D-02, 1.5D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.522052 7 C pz 260 -1.242713 10 C pz
44 -1.020918 2 C pz 213 1.004396 8 C d -1
240 -0.888751 9 O d -1 449 0.858076 17 C pz
152 -0.683675 6 C pz 269 0.491875 10 C d 1
287 0.492450 11 C pz 175 -0.487158 7 C pz
Vector 314 Occ=0.000000D+00 E= 1.896682D+00
MO Center= -2.6D-01, 1.8D-01, 8.9D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 12.169330 8 C s 253 -10.028432 10 C s
255 -6.934655 10 C py 172 -6.075414 7 C s
64 5.424462 3 C s 282 4.964144 11 C py
336 4.130240 13 C py 281 -4.103215 11 C px
389 4.114653 15 C px 335 -3.932264 13 C px
Vector 315 Occ=0.000000D+00 E= 1.917273D+00
MO Center= 5.2D-01, -1.8D-01, -4.1D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 9.000267 4 C s 91 -7.407654 4 C s
145 -7.139484 6 C s 442 -6.460058 17 C s
118 6.410729 5 C s 254 -6.221534 10 C px
281 -5.977530 11 C px 173 5.831093 7 C px
151 -5.437973 6 C py 201 5.217020 8 C py
Vector 316 Occ=0.000000D+00 E= 1.937567D+00
MO Center= -6.8D-01, -1.2D-01, 9.2D-05, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 14.028599 17 C s 37 13.016550 2 C s
334 -11.467112 13 C s 388 9.529215 15 C s
255 9.356798 10 C py 253 -9.194953 10 C s
280 9.002506 11 C s 415 -8.808075 16 C s
172 -8.568336 7 C s 64 -8.168193 3 C s
Vector 317 Occ=0.000000D+00 E= 1.943330D+00
MO Center= 5.8D-01, -2.0D+00, 7.6D-05, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.902740 13 C d -1 375 -0.725760 14 O d -1
483 -0.708535 18 O d -1 260 0.592218 10 C pz
556 -0.506677 25 H pz 296 0.495944 11 C d 1
283 -0.471397 11 C pz 449 -0.464035 17 C pz
404 -0.409890 15 C d 1 152 -0.389695 6 C pz
Vector 318 Occ=0.000000D+00 E= 1.946878D+00
MO Center= -2.4D-01, -7.5D-01, 1.3D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.576322 8 C s 145 7.147790 6 C s
64 7.017724 3 C s 37 -6.525693 2 C s
415 -6.436921 16 C s 254 5.754263 10 C px
442 5.685736 17 C s 118 -5.396380 5 C s
253 -4.977721 10 C s 307 -4.116883 12 O s
Vector 319 Occ=0.000000D+00 E= 1.965248D+00
MO Center= -1.2D+00, 1.3D+00, -2.7D-04, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.884477 1 O d -1 51 -0.753347 2 C d -1
310 -0.649243 12 O pz 496 -0.599307 19 H pz
260 0.512630 10 C pz 323 -0.514738 12 O d 1
287 -0.496709 11 C pz 80 0.452191 3 C d 1
78 -0.435555 3 C d -1 294 0.430560 11 C d -1
Vector 320 Occ=0.000000D+00 E= 1.999638D+00
MO Center= 1.4D-01, 4.0D-01, 4.8D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 12.470956 3 C s 37 -10.874092 2 C s
415 9.339583 16 C s 199 8.785784 8 C s
442 -8.325390 17 C s 174 7.356997 7 C py
145 6.077394 6 C s 38 -5.894198 2 C px
443 -5.131185 17 C px 118 -5.056498 5 C s
Vector 321 Occ=0.000000D+00 E= 2.030749D+00
MO Center= 8.2D-01, 2.0D+00, -6.3D-05, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 16.269237 7 C s 145 -13.712856 6 C s
37 -12.850840 2 C s 64 10.804676 3 C s
415 -8.100338 16 C s 388 7.716323 15 C s
38 -6.095462 2 C px 92 5.667110 4 C px
199 -5.629048 8 C s 253 5.387534 10 C s
Vector 322 Occ=0.000000D+00 E= 2.031626D+00
MO Center= 1.9D-02, -2.7D-01, 1.2D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 17.648491 16 C s 388 -15.457436 15 C s
145 -8.716981 6 C s 280 -7.499809 11 C s
172 7.239166 7 C s 442 -7.252081 17 C s
64 6.591616 3 C s 334 6.190591 13 C s
37 -6.016894 2 C s 335 -5.790144 13 C px
Vector 323 Occ=0.000000D+00 E= 2.052262D+00
MO Center= 1.9D-01, -9.8D-01, 6.9D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 -16.217976 17 C s 253 15.393391 10 C s
415 7.553276 16 C s 443 -6.463601 17 C px
255 -6.028296 10 C py 259 -5.534699 10 C py
145 -5.463538 6 C s 280 -5.487861 11 C s
118 5.121512 5 C s 64 -4.900862 3 C s
Vector 324 Occ=0.000000D+00 E= 2.056760D+00
MO Center= -1.9D-01, 1.6D-01, 5.0D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -0.958179 6 C d -1 51 0.910386 2 C d -1
456 0.707661 17 C d -1 186 0.649945 7 C d -1
310 -0.636778 12 O pz 348 -0.634489 13 C d -1
80 -0.607562 3 C d 1 431 0.585177 16 C d 1
24 -0.572907 1 O d -1 132 -0.568340 5 C d -1
Vector 325 Occ=0.000000D+00 E= 2.066440D+00
MO Center= -2.6D-01, 2.7D-01, 8.8D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 15.358718 6 C s 415 14.238526 16 C s
37 12.635172 2 C s 172 -12.006161 7 C s
173 -10.581992 7 C px 388 -10.230041 15 C s
118 -9.624114 5 C s 442 -9.663960 17 C s
253 8.468505 10 C s 64 -8.393557 3 C s
Vector 326 Occ=0.000000D+00 E= 2.070440D+00
MO Center= -7.1D-01, 4.5D-01, 2.3D-05, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.026485 7 C pz 152 -0.843764 6 C pz
53 -0.810026 2 C d 1 26 -0.690862 1 O d 1
13 0.591264 1 O pz 242 -0.577834 9 O d 1
260 0.571477 10 C pz 202 -0.559229 8 C pz
294 -0.524097 11 C d -1 125 0.495755 5 C pz
Vector 327 Occ=0.000000D+00 E= 2.095143D+00
MO Center= 6.9D-01, 2.6D-01, -2.9D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 22.295475 6 C s 172 -18.779670 7 C s
37 16.487682 2 C s 173 -14.359473 7 C px
199 -14.312662 8 C s 64 -13.170128 3 C s
118 -13.174073 5 C s 174 -13.017804 7 C py
146 -11.654588 6 C px 91 11.258344 4 C s
Vector 328 Occ=0.000000D+00 E= 2.113391D+00
MO Center= -4.8D-01, -5.5D-02, -2.2D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.955519 2 C d 1 348 -0.717997 13 C d -1
26 0.700819 1 O d 1 456 0.629563 17 C d -1
429 0.563088 16 C d -1 13 -0.551462 1 O pz
458 0.546195 17 C d 1 78 -0.535265 3 C d -1
188 -0.535017 7 C d 1 294 -0.525423 11 C d -1
Vector 329 Occ=0.000000D+00 E= 2.116088D+00
MO Center= 3.2D-01, 1.0D+00, 7.5D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 -12.234506 8 C s 118 -12.156336 5 C s
91 11.960693 4 C s 37 11.549431 2 C s
174 -10.820949 7 C py 64 -8.757503 3 C s
147 7.435827 6 C py 200 -7.221416 8 C px
38 6.225090 2 C px 255 5.975286 10 C py
Vector 330 Occ=0.000000D+00 E= 2.121017D+00
MO Center= 6.1D-01, 4.2D-01, 1.0D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 15.369927 7 C s 145 -13.553295 6 C s
199 -12.326176 8 C s 91 -9.137969 4 C s
95 -9.051931 4 C s 254 -8.376606 10 C px
64 7.602785 3 C s 173 7.250974 7 C px
200 -7.146588 8 C px 255 6.632766 10 C py
Vector 331 Occ=0.000000D+00 E= 2.124228D+00
MO Center= -1.3D+00, -1.2D+00, 1.6D-04, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
458 1.142085 17 C d 1 485 0.947472 18 O d 1
287 0.865966 11 C pz 472 -0.805449 18 O pz
260 -0.796938 10 C pz 53 -0.596883 2 C d 1
341 -0.515363 13 C pz 429 0.489477 16 C d -1
26 -0.473776 1 O d 1 13 0.471099 1 O pz
Vector 332 Occ=0.000000D+00 E= 2.168933D+00
MO Center= -8.2D-01, -9.5D-01, 3.2D-04, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 -16.512345 8 C s 200 -15.955775 8 C px
172 15.470842 7 C s 255 15.020883 10 C py
174 -11.712017 7 C py 253 11.134345 10 C s
442 9.071025 17 C s 281 8.951611 11 C px
145 -8.561628 6 C s 254 7.486556 10 C px
Vector 333 Occ=0.000000D+00 E= 2.176410D+00
MO Center= 5.3D-01, 1.4D+00, -8.5D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 12.556709 7 C s 146 8.812291 6 C px
145 -7.825249 6 C s 199 -7.524915 8 C s
68 6.643868 3 C s 64 -5.794672 3 C s
173 5.818387 7 C px 419 -5.312923 16 C s
122 -5.150504 5 C s 151 -5.109768 6 C py
Vector 334 Occ=0.000000D+00 E= 2.235917D+00
MO Center= 7.3D-01, -1.0D+00, -2.2D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 30.572039 11 C s 253 -27.177794 10 C s
388 18.148288 15 C s 415 -17.022481 16 C s
254 -15.567977 10 C px 334 -13.776023 13 C s
281 -12.592794 11 C px 335 11.971878 13 C px
442 11.797576 17 C s 443 9.918627 17 C px
Vector 335 Occ=0.000000D+00 E= 2.247557D+00
MO Center= 1.2D+00, -7.7D-01, 4.1D-05, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 0.956335 13 C d 1 161 -0.817341 6 C d 1
188 -0.753207 7 C d 1 269 0.743699 10 C d 1
377 0.741766 14 O d 1 296 0.715004 11 C d 1
364 0.717338 14 O pz 159 -0.697389 6 C d -1
213 0.686696 8 C d -1 321 -0.649404 12 O d -1
Vector 336 Occ=0.000000D+00 E= 2.257514D+00
MO Center= 2.8D-01, -6.4D-01, 1.1D-04, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 21.373784 11 C s 253 -18.050766 10 C s
388 14.891722 15 C s 334 -13.248698 13 C s
254 -11.156522 10 C px 335 11.107347 13 C px
415 -11.126341 16 C s 442 10.341517 17 C s
281 -8.732318 11 C px 282 -8.256747 11 C py
Vector 337 Occ=0.000000D+00 E= 2.331470D+00
MO Center= -1.4D+00, -2.3D-02, -9.9D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 1.644772 8 C d 1 229 -1.182600 9 O pz
186 -1.061372 7 C d -1 242 1.061298 9 O d 1
267 0.971955 10 C d -1 456 0.784970 17 C d -1
53 -0.674738 2 C d 1 296 -0.648214 11 C d 1
269 -0.599731 10 C d 1 51 -0.561579 2 C d -1
Vector 338 Occ=0.000000D+00 E= 2.341915D+00
MO Center= 5.7D-01, -8.9D-01, 2.0D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 11.360413 10 C s 281 9.099171 11 C px
388 -7.465639 15 C s 254 6.376743 10 C px
280 -6.280993 11 C s 335 -5.848320 13 C px
282 4.502668 11 C py 307 -4.337479 12 O s
469 -3.973437 18 O s 311 -3.377577 12 O s
Vector 339 Occ=0.000000D+00 E= 2.396893D+00
MO Center= 1.4D+00, -1.1D+00, -2.5D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 1.347835 13 C d 1 294 1.027416 11 C d -1
364 0.896467 14 O pz 377 0.862797 14 O d 1
321 0.829099 12 O d -1 161 0.783044 6 C d 1
152 -0.767223 6 C pz 188 0.767109 7 C d 1
269 -0.765142 10 C d 1 213 -0.736794 8 C d -1
Vector 340 Occ=0.000000D+00 E= 2.420440D+00
MO Center= -1.4D+00, 1.7D+00, -1.9D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.188501 1 O s 488 -6.331995 19 H s
199 -4.236909 8 C s 253 4.127394 10 C s
12 3.929583 1 O py 498 -3.757195 20 H s
54 -3.705301 2 C d 2 176 3.644403 7 C s
280 -3.496777 11 C s 257 -3.390578 10 C s
Vector 341 Occ=0.000000D+00 E= 2.434212D+00
MO Center= -4.0D-01, -6.7D-01, 1.5D-04, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 -6.709172 8 C py 257 -6.570427 10 C s
307 6.397353 12 O s 176 6.157991 7 C s
280 -5.893773 11 C s 446 -5.508727 17 C s
469 -5.314733 18 O s 548 4.556194 25 H s
286 -4.299253 11 C py 10 4.212435 1 O s
Vector 342 Occ=0.000000D+00 E= 2.476462D+00
MO Center= -1.7D+00, 1.1D+00, -2.7D-05, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 6.296159 10 C s 172 5.788142 7 C s
469 5.789548 18 O s 199 -5.574617 8 C s
442 -5.333674 17 C s 37 -4.961121 2 C s
145 -4.616563 6 C s 280 -4.592644 11 C s
14 4.263266 1 O s 200 -3.586812 8 C px
Vector 343 Occ=0.000000D+00 E= 2.511089D+00
MO Center= -1.7D+00, -1.6D+00, 4.3D-04, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 6.708729 16 C s 338 -6.493277 13 C s
258 5.948958 10 C px 145 4.932242 6 C s
176 4.879351 7 C s 443 -4.664905 17 C px
442 4.511050 17 C s 473 -4.476666 18 O s
447 -4.415533 17 C px 280 -4.041755 11 C s
Vector 344 Occ=0.000000D+00 E= 2.554907D+00
MO Center= -9.9D-01, -4.2D-01, 4.7D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.554155 2 C s 469 7.763438 18 O s
205 6.683154 8 C py 10 -5.873616 1 O s
442 -5.622779 17 C s 145 -5.287527 6 C s
254 -4.733450 10 C px 307 4.634059 12 O s
548 -4.451965 25 H s 446 4.240420 17 C s
Vector 345 Occ=0.000000D+00 E= 2.597757D+00
MO Center= -1.3D+00, 2.1D+00, -2.0D-04, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 11.043973 2 C s 95 7.080020 4 C s
172 -6.194487 7 C s 145 4.394391 6 C s
488 4.262503 19 H s 118 -4.135831 5 C s
12 -3.997188 1 O py 10 -3.865958 1 O s
64 -3.835575 3 C s 498 -3.790225 20 H s
Vector 346 Occ=0.000000D+00 E= 2.639116D+00
MO Center= -1.4D+00, 6.8D-02, 1.1D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 6.921523 17 C s 253 -4.929826 10 C s
199 3.619845 8 C s 95 3.383153 4 C s
257 -3.393503 10 C s 176 3.209980 7 C s
38 -3.126071 2 C px 205 -3.073425 8 C py
174 2.993052 7 C py 446 -2.953036 17 C s
Vector 347 Occ=0.000000D+00 E= 2.658655D+00
MO Center= 6.5D-02, -7.5D-01, 6.3D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 8.140372 17 C s 37 6.583585 2 C s
307 6.184286 12 O s 174 -5.432887 7 C py
147 5.203007 6 C py 95 4.783771 4 C s
392 4.308910 15 C s 200 -4.178245 8 C px
361 -4.109906 14 O s 145 -4.078387 6 C s
Vector 348 Occ=0.000000D+00 E= 2.667435D+00
MO Center= -3.1D-01, -7.1D-01, 1.1D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.354055 8 C s 145 6.337535 6 C s
172 -5.709607 7 C s 280 5.636514 11 C s
311 -5.043343 12 O s 442 -4.351272 17 C s
282 4.297757 11 C py 255 -3.939831 10 C py
226 -3.917007 9 O s 307 -3.629417 12 O s
Vector 349 Occ=0.000000D+00 E= 2.691773D+00
MO Center= -1.4D+00, -7.7D-01, 2.0D-04, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 5.717354 9 O s 255 -4.774889 10 C py
443 -4.757913 17 C px 200 4.141281 8 C px
216 -3.759905 8 C d 2 38 -3.442194 2 C px
469 -3.386586 18 O s 227 3.151673 9 O px
338 3.047821 13 C s 270 -2.871325 10 C d 2
Vector 350 Occ=0.000000D+00 E= 2.733162D+00
MO Center= 3.4D-01, -6.4D-01, -2.5D-05, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 12.882842 6 C s 280 12.911363 11 C s
253 -8.811844 10 C s 172 -6.489277 7 C s
254 -5.753673 10 C px 200 5.268635 8 C px
173 -5.182080 7 C px 307 -5.161730 12 O s
415 -4.774803 16 C s 311 -4.670179 12 O s
Vector 351 Occ=0.000000D+00 E= 2.742134D+00
MO Center= 3.5D-01, 2.7D+00, 3.9D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.037898 7 C pz 206 -0.779103 8 C pz
287 -0.703146 11 C pz 63 0.671234 3 C pz
90 0.644674 4 C pz 117 0.615781 5 C pz
59 -0.599171 3 C pz 36 0.592986 2 C pz
86 -0.576705 4 C pz 113 -0.559619 5 C pz
Vector 352 Occ=0.000000D+00 E= 2.749033D+00
MO Center= 1.2D+00, -1.0D+00, -1.1D-04, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 6.399182 17 C s 334 -5.401438 13 C s
253 -4.062997 10 C s 199 3.913672 8 C s
226 -3.782447 9 O s 280 3.574772 11 C s
415 -3.562148 16 C s 528 3.325618 23 H s
388 3.043195 15 C s 200 -2.972785 8 C px
Vector 353 Occ=0.000000D+00 E= 2.789445D+00
MO Center= 3.8D-01, -2.3D+00, 1.4D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.007466 10 C pz 206 -0.844186 8 C pz
414 0.718089 16 C pz 410 -0.636421 16 C pz
279 0.607125 11 C pz 152 -0.603888 6 C pz
441 0.580565 17 C pz 252 0.576692 10 C pz
333 0.563190 13 C pz 387 0.538414 15 C pz
Vector 354 Occ=0.000000D+00 E= 2.799382D+00
MO Center= 2.3D+00, -1.1D+00, -2.7D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 -7.435702 14 O s 334 7.001367 13 C s
335 6.350412 13 C px 365 -4.793033 14 O s
362 4.261274 14 O px 281 -3.904763 11 C px
199 3.806735 8 C s 282 -3.771326 11 C py
118 3.454955 5 C s 419 3.263905 16 C s
Vector 355 Occ=0.000000D+00 E= 2.833566D+00
MO Center= 9.8D-01, 2.5D+00, 5.3D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.273454 4 C s 508 -3.571470 21 H s
122 -3.110176 5 C s 172 -3.047292 7 C s
177 2.856718 7 C px 68 2.646537 3 C s
258 -2.480488 10 C px 178 2.190546 7 C py
419 -2.092916 16 C s 498 -1.961045 20 H s
Vector 356 Occ=0.000000D+00 E= 2.850706D+00
MO Center= -1.5D+00, 5.5D-01, 4.5D-06, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 6.168861 8 C py 257 4.448821 10 C s
41 -4.309659 2 C s 176 -4.289385 7 C s
212 3.942902 8 C d -2 446 3.747918 17 C s
286 3.423045 11 C py 151 3.125496 6 C py
95 2.999117 4 C s 415 -2.976177 16 C s
Vector 357 Occ=0.000000D+00 E= 2.873842D+00
MO Center= -7.5D-02, 3.2D-01, 2.4D-04, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.349059 7 C pz 198 0.951955 8 C pz
260 0.847582 10 C pz 171 0.838102 7 C pz
152 -0.713037 6 C pz 194 -0.688687 8 C pz
206 -0.670883 8 C pz 44 -0.664064 2 C pz
167 -0.623508 7 C pz 117 -0.595189 5 C pz
Vector 358 Occ=0.000000D+00 E= 2.876629D+00
MO Center= 7.3D-01, -1.8D+00, -1.4D-04, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 3.897077 15 C s 95 3.779928 4 C s
415 -3.768711 16 C s 149 -3.712253 6 C s
199 -3.702845 8 C s 254 -3.572966 10 C px
528 3.273308 23 H s 361 -3.012660 14 O s
280 2.809039 11 C s 419 2.792785 16 C s
Vector 359 Occ=0.000000D+00 E= 2.914362D+00
MO Center= -1.6D-01, -2.0D+00, 3.0D-04, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -5.457674 15 C s 253 5.256726 10 C s
254 4.817008 10 C px 281 4.832041 11 C px
151 -4.067299 6 C py 417 3.517273 16 C py
286 -3.437601 11 C py 538 3.397814 24 H s
149 3.332733 6 C s 280 -3.216897 11 C s
Vector 360 Occ=0.000000D+00 E= 2.919069D+00
MO Center= 6.9D-01, 3.1D+00, -1.9D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.100417 4 C pz 86 -0.801341 4 C pz
63 -0.761963 3 C pz 117 0.750260 5 C pz
36 -0.658080 2 C pz 113 -0.562141 5 C pz
59 0.550163 3 C pz 144 -0.537915 6 C pz
32 0.473912 2 C pz 140 0.380677 6 C pz
Vector 361 Occ=0.000000D+00 E= 2.921576D+00
MO Center= 2.5D-01, 3.2D+00, 3.1D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.109690 3 C pz 59 -0.814782 3 C pz
117 -0.771190 5 C pz 90 0.754313 4 C pz
179 -0.688197 7 C pz 36 -0.616033 2 C pz
206 0.606791 8 C pz 260 -0.581066 10 C pz
113 0.559287 5 C pz 86 -0.542568 4 C pz
Vector 362 Occ=0.000000D+00 E= 2.931750D+00
MO Center= -1.1D+00, 2.3D+00, 2.2D-04, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 -4.370455 7 C py 172 -4.250570 7 C s
37 4.102732 2 C s 147 3.482406 6 C py
39 -3.067878 2 C py 255 -3.062614 10 C py
95 3.033120 4 C s 442 -2.660512 17 C s
119 2.074661 5 C px 335 -2.018547 13 C px
Vector 363 Occ=0.000000D+00 E= 2.952683D+00
MO Center= -4.1D-02, 2.6D-01, -9.7D-05, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 6.012596 8 C px 230 4.517306 9 O s
255 -3.445883 10 C py 226 3.386409 9 O s
307 3.388326 12 O s 158 3.235473 6 C d -2
174 3.184191 7 C py 293 -2.714298 11 C d -2
185 2.629834 7 C d -2 281 2.331636 11 C px
Vector 364 Occ=0.000000D+00 E= 2.960353D+00
MO Center= 1.3D-02, -5.0D-01, 1.2D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.722701 10 C pz 287 -1.580562 11 C pz
179 -1.318299 7 C pz 152 1.183124 6 C pz
414 -0.843068 16 C pz 252 0.801717 10 C pz
144 0.723793 6 C pz 44 0.672808 2 C pz
341 0.658677 13 C pz 449 -0.653641 17 C pz
Vector 365 Occ=0.000000D+00 E= 2.975987D+00
MO Center= 8.1D-01, -2.8D+00, 3.5D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 1.193423 15 C pz 383 -0.885676 15 C pz
179 -0.767617 7 C pz 152 0.687416 6 C pz
441 -0.652954 17 C pz 206 0.617410 8 C pz
414 0.608980 16 C pz 279 -0.594154 11 C pz
333 -0.590869 13 C pz 437 0.456217 17 C pz
Vector 366 Occ=0.000000D+00 E= 2.984469D+00
MO Center= -1.1D+00, -2.6D+00, 2.2D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 5.140393 17 C s 255 4.042405 10 C py
205 3.853146 8 C py 253 -3.745116 10 C s
419 -3.705591 16 C s 444 3.537375 17 C py
176 -3.410855 7 C s 257 3.381559 10 C s
68 3.337378 3 C s 174 3.290155 7 C py
Vector 367 Occ=0.000000D+00 E= 3.019209D+00
MO Center= 4.8D-01, 2.8D+00, 5.3D-06, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.942589 3 C s 205 3.518407 8 C py
518 -3.533554 22 H s 119 3.447360 5 C px
419 -3.399370 16 C s 151 -3.325907 6 C py
37 -2.989911 2 C s 66 -2.998521 3 C py
95 -2.818077 4 C s 498 2.780251 20 H s
Vector 368 Occ=0.000000D+00 E= 3.023058D+00
MO Center= 7.5D-02, -1.7D-01, 1.1D-04, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 1.138382 11 C pz 144 -0.920818 6 C pz
36 0.851016 2 C pz 341 -0.785606 13 C pz
152 -0.727879 6 C pz 260 -0.724032 10 C pz
333 0.641024 13 C pz 140 0.614590 6 C pz
387 0.602653 15 C pz 441 -0.588197 17 C pz
Vector 369 Occ=0.000000D+00 E= 3.048291D+00
MO Center= -4.2D-01, -6.4D-01, 1.3D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.716092 10 C pz 287 -1.315736 11 C pz
198 0.976914 8 C pz 441 0.956913 17 C pz
449 -0.938840 17 C pz 341 0.783822 13 C pz
333 -0.731421 13 C pz 206 -0.672585 8 C pz
437 -0.668867 17 C pz 194 -0.639290 8 C pz
Vector 370 Occ=0.000000D+00 E= 3.077647D+00
MO Center= 6.6D-01, -8.1D-01, 1.0D-05, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 -0.942899 13 C pz 279 0.913811 11 C pz
252 0.656206 10 C pz 329 0.638702 13 C pz
275 -0.629467 11 C pz 260 0.625291 10 C pz
441 -0.559619 17 C pz 179 -0.542589 7 C pz
449 -0.496154 17 C pz 283 -0.486522 11 C pz
Vector 371 Occ=0.000000D+00 E= 3.150210D+00
MO Center= 2.2D-01, 3.6D-01, -1.4D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
417 -2.895589 16 C py 442 2.840964 17 C s
37 2.756667 2 C s 334 -2.579510 13 C s
415 -2.429790 16 C s 145 -2.348252 6 C s
388 2.312159 15 C s 95 -2.279711 4 C s
390 2.228731 15 C py 443 1.929448 17 C px
Vector 372 Occ=0.000000D+00 E= 3.160514D+00
MO Center= 2.9D-02, 4.0D-01, 7.3D-05, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.066983 8 C pz 202 -0.712900 8 C pz
194 -0.703198 8 C pz 314 0.640755 12 O pz
179 0.619214 7 C pz 279 0.588693 11 C pz
171 -0.580429 7 C pz 148 -0.549666 6 C pz
175 0.538482 7 C pz 252 -0.541169 10 C pz
Vector 373 Occ=0.000000D+00 E= 3.166521D+00
MO Center= 4.0D-01, -9.6D-01, 6.9D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 -3.123082 13 C s 91 -3.004508 4 C s
64 2.933870 3 C s 419 2.698702 16 C s
415 -2.664769 16 C s 118 2.596878 5 C s
93 2.454853 4 C py 176 2.297748 7 C s
417 -2.056786 16 C py 254 -2.026535 10 C px
Vector 374 Occ=0.000000D+00 E= 3.189229D+00
MO Center= 1.9D-01, -3.4D-01, 3.3D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 2.886097 4 C s 280 2.157987 11 C s
145 -2.090574 6 C s 417 1.959722 16 C py
442 -1.821519 17 C s 392 1.804968 15 C s
415 1.780892 16 C s 443 -1.749313 17 C px
475 -1.695901 18 O py 459 -1.631973 17 C d 2
Vector 375 Occ=0.000000D+00 E= 3.193738D+00
MO Center= 2.1D-01, 1.4D+00, -2.3D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 0.603780 10 C pz 333 -0.505190 13 C pz
36 0.473271 2 C pz 179 0.460210 7 C pz
248 -0.397038 10 C pz 127 -0.365923 5 C d -1
100 0.337772 4 C d -1 46 -0.334776 2 C d -1
156 -0.336232 6 C d 1 198 -0.329741 8 C pz
Vector 376 Occ=0.000000D+00 E= 3.208008D+00
MO Center= 3.7D-01, 4.5D-01, 4.4D-05, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.572822 7 C pz 44 -0.492892 2 C pz
144 0.430147 6 C pz 152 -0.380611 6 C pz
154 -0.332363 6 C d -1 260 -0.321712 10 C pz
198 -0.306961 8 C pz 129 -0.296843 5 C d 1
451 -0.284876 17 C d -1 102 -0.283252 4 C d 1
Vector 377 Occ=0.000000D+00 E= 3.242042D+00
MO Center= 3.4D-01, 2.5D+00, -7.7D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 -0.959893 7 C pz 90 0.909684 4 C pz
144 0.897230 6 C pz 63 -0.826843 3 C pz
117 -0.799971 5 C pz 36 0.728268 2 C pz
179 -0.670401 7 C pz 152 0.666561 6 C pz
175 0.619900 7 C pz 44 0.612581 2 C pz
Vector 378 Occ=0.000000D+00 E= 3.243546D+00
MO Center= 2.2D-01, 7.3D-01, 7.4D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 5.433287 6 C s 307 -4.110330 12 O s
280 4.061686 11 C s 95 3.995212 4 C s
118 -3.924075 5 C s 91 3.525353 4 C s
419 -3.402857 16 C s 64 -3.138547 3 C s
119 3.106336 5 C px 338 3.009178 13 C s
Vector 379 Occ=0.000000D+00 E= 3.253175D+00
MO Center= 1.5D-03, 4.5D-01, 8.7D-05, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 7.011286 4 C s 199 4.277234 8 C s
392 4.189590 15 C s 149 -4.091682 6 C s
43 -2.983442 2 C py 91 2.976606 4 C s
119 2.826423 5 C px 284 -2.732032 11 C s
64 -2.665763 3 C s 93 -2.529688 4 C py
Vector 380 Occ=0.000000D+00 E= 3.270057D+00
MO Center= 4.7D-01, -2.1D+00, 9.9D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -0.921490 11 C pz 387 -0.888355 15 C pz
252 0.866866 10 C pz 414 0.833003 16 C pz
441 -0.684207 17 C pz 333 0.665900 13 C pz
283 0.651586 11 C pz 256 -0.623649 10 C pz
260 0.582132 10 C pz 275 0.574002 11 C pz
Vector 381 Occ=0.000000D+00 E= 3.283674D+00
MO Center= 1.8D-01, -4.4D-01, 6.7D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.547378 7 C pz 171 0.468362 7 C pz
441 0.452673 17 C pz 152 -0.377596 6 C pz
144 0.354235 6 C pz 206 -0.349358 8 C pz
451 0.341253 17 C d -1 314 0.317050 12 O pz
252 -0.314769 10 C pz 424 -0.307542 16 C d -1
Vector 382 Occ=0.000000D+00 E= 3.308933D+00
MO Center= 3.0D-01, -1.6D+00, 1.4D-04, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 0.438000 10 C pz 252 0.424421 10 C pz
279 0.425692 11 C pz 424 -0.385303 16 C d -1
399 -0.376599 15 C d 1 453 0.371112 17 C d 1
449 -0.325263 17 C pz 426 0.323606 16 C d 1
404 0.300035 15 C d 1 248 -0.274905 10 C pz
Vector 383 Occ=0.000000D+00 E= 3.336019D+00
MO Center= 4.8D-01, 2.7D+00, 4.1D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.854103 4 C s 151 -2.288073 6 C py
392 2.082075 15 C s 254 -1.880015 10 C px
280 1.885786 11 C s 281 -1.741370 11 C px
199 1.608082 8 C s 420 -1.581654 16 C px
172 -1.540984 7 C s 284 -1.498539 11 C s
Vector 384 Occ=0.000000D+00 E= 3.359851D+00
MO Center= -4.5D-02, 7.4D-01, 6.5D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 5.302116 4 C s 145 4.487803 6 C s
172 -3.669387 7 C s 173 -3.104344 7 C px
146 -2.449124 6 C px 201 -2.400574 8 C py
95 2.250542 4 C s 118 -2.246567 5 C s
119 2.212285 5 C px 388 -2.196622 15 C s
Vector 385 Occ=0.000000D+00 E= 3.388552D+00
MO Center= 2.0D-01, -2.5D-01, 5.6D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 5.294183 4 C s 254 -3.859268 10 C px
201 3.316267 8 C py 280 2.753362 11 C s
41 -2.580537 2 C s 309 -2.587806 12 O py
173 2.501470 7 C px 69 -2.188645 3 C px
149 -2.131045 6 C s 442 -2.120884 17 C s
Vector 386 Occ=0.000000D+00 E= 3.394107D+00
MO Center= 2.6D-01, 9.6D-01, 7.2D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 4.308810 8 C s 173 3.250910 7 C px
338 3.024410 13 C s 419 -3.002614 16 C s
145 -2.850089 6 C s 118 -2.749013 5 C s
64 2.675484 3 C s 254 2.209342 10 C px
415 2.207283 16 C s 280 -2.066197 11 C s
Vector 387 Occ=0.000000D+00 E= 3.403908D+00
MO Center= 4.3D-01, 2.5D+00, -4.5D-05, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.467807 5 C d 1 78 -0.462705 3 C d -1
134 -0.423494 5 C d 1 48 0.420884 2 C d 1
73 0.399369 3 C d -1 100 -0.399284 4 C d -1
105 0.397565 4 C d -1 46 -0.297907 2 C d -1
127 0.289395 5 C d -1 102 -0.275224 4 C d 1
Vector 388 Occ=0.000000D+00 E= 3.409938D+00
MO Center= 6.4D-01, 5.2D-01, 5.1D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 5.700791 7 C s 91 -4.436763 4 C s
254 2.960115 10 C px 201 -2.580720 8 C py
95 2.539431 4 C s 281 2.515687 11 C px
258 2.460061 10 C px 442 2.427164 17 C s
508 2.161950 21 H s 122 2.144005 5 C s
Vector 389 Occ=0.000000D+00 E= 3.436306D+00
MO Center= 4.4D-01, -1.2D-01, 1.8D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 4.874576 7 C s 199 -4.435605 8 C s
91 -3.589158 4 C s 253 3.500030 10 C s
95 3.240227 4 C s 37 3.068893 2 C s
146 2.936305 6 C px 151 -2.586195 6 C py
200 -2.303883 8 C px 64 -2.232061 3 C s
Vector 390 Occ=0.000000D+00 E= 3.437876D+00
MO Center= 3.3D-01, 1.5D+00, -7.3D-05, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.466765 6 C d -1 75 0.458070 3 C d 1
80 -0.383777 3 C d 1 40 0.381039 2 C pz
175 -0.364150 7 C pz 102 -0.329023 4 C d 1
181 0.318873 7 C d -1 53 0.311610 2 C d 1
48 -0.307081 2 C d 1 107 0.303416 4 C d 1
Vector 391 Occ=0.000000D+00 E= 3.455144D+00
MO Center= -2.8D-01, 6.1D-01, 1.4D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.570562 8 C d -1 156 -0.396725 6 C d 1
46 0.376134 2 C d -1 73 -0.358569 3 C d -1
51 -0.354734 2 C d -1 161 0.307285 6 C d 1
175 -0.302372 7 C pz 213 -0.290691 8 C d -1
424 -0.286845 16 C d -1 78 0.257342 3 C d -1
Vector 392 Occ=0.000000D+00 E= 3.456338D+00
MO Center= 4.7D-01, 2.7D-01, -3.6D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.234949 8 C s 95 3.494942 4 C s
172 -3.356910 7 C s 174 3.114373 7 C py
145 3.085854 6 C s 334 -3.012604 13 C s
254 2.992691 10 C px 415 2.663068 16 C s
151 -2.249225 6 C py 200 2.110947 8 C px
Vector 393 Occ=0.000000D+00 E= 3.462248D+00
MO Center= 5.7D-01, -1.4D+00, 7.6D-05, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.982995 7 C s 257 -3.765296 10 C s
388 3.071377 15 C s 415 3.071146 16 C s
68 -2.665761 3 C s 528 -2.638840 23 H s
122 2.624893 5 C s 253 -2.628879 10 C s
172 -2.393030 7 C s 177 -2.374208 7 C px
Vector 394 Occ=0.000000D+00 E= 3.472102D+00
MO Center= -7.0D-02, 6.4D-01, -5.6D-06, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.635775 8 C d 1 148 -0.498000 6 C pz
260 0.372009 10 C pz 127 0.342379 5 C d -1
129 -0.331120 5 C d 1 159 0.296500 6 C d -1
287 -0.292955 11 C pz 48 -0.289433 2 C d 1
215 -0.273021 8 C d 1 154 -0.270793 6 C d -1
Vector 395 Occ=0.000000D+00 E= 3.485542D+00
MO Center= 5.1D-01, -4.6D-01, 5.6D-05, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 6.575465 10 C s 280 -5.066398 11 C s
334 -4.520453 13 C s 118 4.364025 5 C s
95 -4.337339 4 C s 199 -4.071826 8 C s
254 4.054103 10 C px 281 3.844222 11 C px
173 -3.595516 7 C px 146 -3.524171 6 C px
Vector 396 Occ=0.000000D+00 E= 3.494291D+00
MO Center= 6.9D-01, -2.5D+00, 1.2D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.527622 13 C d 1 453 0.529529 17 C d 1
397 0.515078 15 C d -1 402 -0.490181 15 C d -1
343 -0.394048 13 C d -1 458 -0.373642 17 C d 1
429 0.368947 16 C d -1 424 -0.329866 16 C d -1
256 0.297970 10 C pz 287 -0.291717 11 C pz
Vector 397 Occ=0.000000D+00 E= 3.495320D+00
MO Center= 6.6D-01, 2.7D+00, 1.9D-05, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 -3.165668 10 C s 118 3.092775 5 C s
70 -2.763908 3 C py 64 -2.374760 3 C s
281 -2.144909 11 C px 334 2.107994 13 C s
123 1.906957 5 C px 340 -1.903221 13 C py
499 1.827636 20 H s 419 -1.745530 16 C s
Vector 398 Occ=0.000000D+00 E= 3.504261D+00
MO Center= 6.1D-01, 2.1D+00, -1.3D-05, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 3.611258 7 C px 392 2.831537 15 C s
95 2.750330 4 C s 415 -2.698456 16 C s
43 -2.614582 2 C py 118 -2.469397 5 C s
205 -2.368685 8 C py 66 2.284839 3 C py
37 2.248072 2 C s 178 2.156455 7 C py
Vector 399 Occ=0.000000D+00 E= 3.510924D+00
MO Center= 2.2D-02, -1.8D-01, 5.0D-05, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.417836 10 C d -1 399 0.411427 15 C d 1
48 -0.378028 2 C d 1 53 0.372916 2 C d 1
426 -0.355805 16 C d 1 46 -0.344808 2 C d -1
102 -0.343615 4 C d 1 431 0.345291 16 C d 1
445 -0.304536 17 C pz 337 -0.302151 13 C pz
Vector 400 Occ=0.000000D+00 E= 3.524995D+00
MO Center= 1.4D-01, -8.2D-01, 7.7D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 -3.278026 17 C s 64 -3.239056 3 C s
37 3.074827 2 C s 394 -3.007030 15 C py
10 -2.201066 1 O s 151 -2.053093 6 C py
421 2.027998 16 C py 95 1.881335 4 C s
145 1.811639 6 C s 469 1.812274 18 O s
Vector 401 Occ=0.000000D+00 E= 3.533626D+00
MO Center= -6.0D-03, -7.0D-01, 2.6D-05, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.867728 3 C s 122 -4.266216 5 C s
37 3.104881 2 C s 415 3.110836 16 C s
205 2.696730 8 C py 253 -2.602790 10 C s
10 -2.500880 1 O s 258 -2.482529 10 C px
421 -2.491224 16 C py 284 -2.462675 11 C s
Vector 402 Occ=0.000000D+00 E= 3.551943D+00
MO Center= 5.6D-01, 2.0D-01, -1.7D-05, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.530141 6 C d 1 148 0.401085 6 C pz
121 -0.395167 5 C pz 188 0.361882 7 C d 1
161 -0.355016 6 C d 1 343 -0.345825 13 C d -1
256 0.334776 10 C pz 291 0.322391 11 C d 1
202 -0.313771 8 C pz 183 -0.306662 7 C d 1
Vector 403 Occ=0.000000D+00 E= 3.564213D+00
MO Center= 6.8D-02, -2.1D-01, 6.7D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 3.555176 8 C px 145 3.127986 6 C s
199 -3.120175 8 C s 173 -3.058937 7 C px
95 2.927440 4 C s 230 2.769137 9 O s
442 2.665692 17 C s 149 -2.384114 6 C s
172 -2.364049 7 C s 226 2.288829 9 O s
Vector 404 Occ=0.000000D+00 E= 3.575374D+00
MO Center= 5.6D-01, -8.7D-01, 1.8D-06, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.593569 7 C pz 283 0.529626 11 C pz
289 -0.487955 11 C d -1 179 -0.479055 7 C pz
264 -0.421653 10 C d 1 294 0.404090 11 C d -1
287 -0.361350 11 C pz 348 -0.359721 13 C d -1
418 0.357669 16 C pz 269 0.351796 10 C d 1
Vector 405 Occ=0.000000D+00 E= 3.577399D+00
MO Center= 3.4D-01, 5.3D-01, 5.9D-05, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 5.970597 6 C s 280 4.466322 11 C s
95 3.923012 4 C s 388 -3.640232 15 C s
172 -3.471487 7 C s 254 -3.456489 10 C px
118 -3.438610 5 C s 307 -3.169225 12 O s
119 2.998829 5 C px 281 -2.895484 11 C px
Vector 406 Occ=0.000000D+00 E= 3.588554D+00
MO Center= 5.8D-01, -1.7D+00, 1.2D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 5.436325 4 C s 442 3.804054 17 C s
286 3.388168 11 C py 145 3.365149 6 C s
149 -3.204583 6 C s 253 -3.115724 10 C s
96 -2.216163 4 C px 172 -2.181791 7 C s
311 -2.135563 12 O s 419 2.032965 16 C s
Vector 407 Occ=0.000000D+00 E= 3.602800D+00
MO Center= -9.0D-02, 2.5D-01, 3.1D-05, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.875293 7 C pz 179 -0.858604 7 C pz
260 0.788557 10 C pz 213 -0.734097 8 C d -1
208 0.708526 8 C d -1 256 -0.643296 10 C pz
152 0.576684 6 C pz 291 -0.551345 11 C d 1
287 -0.485291 11 C pz 148 -0.467717 6 C pz
Vector 408 Occ=0.000000D+00 E= 3.623476D+00
MO Center= -4.9D-01, -3.2D-01, 6.5D-05, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 1.036352 10 C pz 202 -0.598475 8 C pz
210 -0.563006 8 C d 1 175 0.550234 7 C pz
260 -0.548440 10 C pz 451 0.537947 17 C d -1
215 0.508437 8 C d 1 456 -0.486277 17 C d -1
283 -0.380712 11 C pz 48 -0.369127 2 C d 1
Vector 409 Occ=0.000000D+00 E= 3.631654D+00
MO Center= 3.7D-01, 5.8D-02, 1.0D-04, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 4.094063 8 C py 68 3.761396 3 C s
118 3.745038 5 C s 257 3.465699 10 C s
176 -3.351434 7 C s 122 -3.107730 5 C s
172 -2.902349 7 C s 258 -2.893057 10 C px
37 2.833907 2 C s 254 2.811671 10 C px
Vector 410 Occ=0.000000D+00 E= 3.636626D+00
MO Center= 3.8D-01, 1.1D+00, 4.7D-05, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 4.881359 5 C s 64 -4.249817 3 C s
253 -3.356305 10 C s 37 3.205008 2 C s
172 -3.182817 7 C s 199 3.076721 8 C s
38 2.369898 2 C px 91 -2.336043 4 C s
442 2.312998 17 C s 119 -1.717191 5 C px
Vector 411 Occ=0.000000D+00 E= 3.652133D+00
MO Center= 6.6D-01, 6.2D-01, 6.4D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 5.635746 6 C s 118 -4.352432 5 C s
415 -4.025700 16 C s 147 3.786368 6 C py
280 -3.479763 11 C s 64 3.453299 3 C s
388 3.352279 15 C s 178 -3.242067 7 C py
174 -2.619343 7 C py 443 2.614055 17 C px
Vector 412 Occ=0.000000D+00 E= 3.656836D+00
MO Center= 7.3D-01, 9.7D-01, -1.8D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.611699 6 C d -1 154 -0.538548 6 C d -1
67 0.479349 3 C pz 80 -0.465425 3 C d 1
283 0.463609 11 C pz 75 0.429722 3 C d 1
121 -0.421215 5 C pz 179 -0.389077 7 C pz
53 0.387098 2 C d 1 345 0.386194 13 C d 1
Vector 413 Occ=0.000000D+00 E= 3.673416D+00
MO Center= 6.3D-01, 1.5D+00, 1.7D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 8.162419 4 C s 118 -7.828249 5 C s
95 -5.481583 4 C s 64 -4.708999 3 C s
172 4.271117 7 C s 254 -2.953268 10 C px
280 2.952791 11 C s 284 2.545768 11 C s
158 -2.364286 6 C d -2 185 -2.340011 7 C d -2
Vector 414 Occ=0.000000D+00 E= 3.678548D+00
MO Center= 3.7D-01, 2.7D+00, 1.9D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.611148 4 C pz 127 0.580932 5 C d -1
132 -0.569878 5 C d -1 51 -0.516690 2 C d -1
46 0.460367 2 C d -1 121 -0.449890 5 C pz
53 0.425406 2 C d 1 48 -0.391501 2 C d 1
105 -0.391326 4 C d -1 100 0.381718 4 C d -1
Vector 415 Occ=0.000000D+00 E= 3.694272D+00
MO Center= 1.6D-01, -3.3D-01, 4.5D-05, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 -7.652151 11 C s 199 7.102476 8 C s
145 -5.517528 6 C s 174 5.168680 7 C py
415 -4.645609 16 C s 173 4.004938 7 C px
282 3.475745 11 C py 38 -3.452287 2 C px
334 3.425693 13 C s 254 3.371466 10 C px
Vector 416 Occ=0.000000D+00 E= 3.703414D+00
MO Center= 5.7D-01, -7.2D-01, 3.7D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.592374 13 C d -1 391 0.554754 15 C pz
343 -0.531430 13 C d -1 186 -0.440131 7 C d -1
215 0.440784 8 C d 1 107 -0.437383 4 C d 1
94 -0.418490 4 C pz 402 0.409574 15 C d -1
148 -0.402879 6 C pz 260 0.383407 10 C pz
Vector 417 Occ=0.000000D+00 E= 3.717207D+00
MO Center= 4.5D-01, -1.8D-01, 4.1D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.605825 4 C pz 67 0.601591 3 C pz
175 0.557392 7 C pz 148 -0.520145 6 C pz
287 -0.498678 11 C pz 121 0.487736 5 C pz
134 0.438077 5 C d 1 107 -0.429894 4 C d 1
105 0.391420 4 C d -1 418 -0.392562 16 C pz
Vector 418 Occ=0.000000D+00 E= 3.729007D+00
MO Center= 2.6D-01, 1.1D+00, 5.5D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.570719 3 C d -1 105 -0.565559 4 C d -1
40 0.512321 2 C pz 188 -0.510366 7 C d 1
152 0.453441 6 C pz 179 -0.455220 7 C pz
418 -0.446554 16 C pz 100 0.441700 4 C d -1
73 -0.428827 3 C d -1 183 0.430425 7 C d 1
Vector 419 Occ=0.000000D+00 E= 3.737043D+00
MO Center= 1.4D-01, 7.6D-01, 3.1D-05, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 -8.715661 7 C py 37 8.491204 2 C s
64 -5.916007 3 C s 199 -5.708615 8 C s
38 4.654779 2 C px 200 -3.795714 8 C px
147 3.738223 6 C py 388 2.790340 15 C s
442 -2.413099 17 C s 253 2.325628 10 C s
Vector 420 Occ=0.000000D+00 E= 3.743901D+00
MO Center= 1.3D-01, -6.8D-01, 6.6D-05, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 7.159589 17 C s 145 6.561563 6 C s
37 -5.181953 2 C s 255 4.891160 10 C py
415 -4.285000 16 C s 173 -3.544647 7 C px
443 3.499994 17 C px 253 -3.408119 10 C s
334 3.367552 13 C s 172 -2.404804 7 C s
Vector 421 Occ=0.000000D+00 E= 3.751124D+00
MO Center= 2.4D-01, -3.2D-01, 1.2D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 -0.541307 11 C d -1 289 0.504209 11 C d -1
350 -0.497669 13 C d 1 154 0.411328 6 C d -1
458 0.409952 17 C d 1 345 0.380521 13 C d 1
159 -0.371798 6 C d -1 445 -0.353617 17 C pz
456 -0.350194 17 C d -1 186 -0.344955 7 C d -1
Vector 422 Occ=0.000000D+00 E= 3.754267D+00
MO Center= 2.1D-01, -1.2D-01, 2.9D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 4.155807 10 C s 91 3.685204 4 C s
151 3.314567 6 C py 286 3.234852 11 C py
257 3.148564 10 C s 446 3.158998 17 C s
176 -2.961310 7 C s 443 -2.967185 17 C px
118 -2.806292 5 C s 205 2.652129 8 C py
Vector 423 Occ=0.000000D+00 E= 3.755667D+00
MO Center= 2.2D-01, -1.6D+00, 6.0D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.757506 8 C d 1 267 0.750141 10 C d -1
391 -0.695599 15 C pz 256 0.675161 10 C pz
404 -0.619505 15 C d 1 202 -0.605246 8 C pz
418 0.565761 16 C pz 262 -0.549637 10 C d -1
431 -0.545099 16 C d 1 350 0.541839 13 C d 1
Vector 424 Occ=0.000000D+00 E= 3.768051D+00
MO Center= 3.8D-01, -3.9D-01, 6.7D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 8.327845 10 C py 442 6.637884 17 C s
334 -5.475166 13 C s 199 -5.385794 8 C s
282 -4.847799 11 C py 200 -4.720901 8 C px
172 4.600147 7 C s 281 3.833380 11 C px
335 3.113108 13 C px 64 2.985901 3 C s
Vector 425 Occ=0.000000D+00 E= 3.785196D+00
MO Center= 7.8D-02, -1.5D+00, 1.3D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 0.683632 16 C d -1 445 -0.633936 17 C pz
402 -0.607759 15 C d -1 269 0.599147 10 C d 1
287 -0.581109 11 C pz 213 0.549709 8 C d -1
418 0.515730 16 C pz 260 0.513144 10 C pz
424 -0.504765 16 C d -1 264 -0.451899 10 C d 1
Vector 426 Occ=0.000000D+00 E= 3.790329D+00
MO Center= 3.7D-01, 1.2D+00, 8.6D-06, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 6.381968 5 C s 145 -5.485741 6 C s
257 -5.162602 10 C s 176 4.978151 7 C s
151 -4.939285 6 C py 199 -4.645508 8 C s
286 -4.082042 11 C py 307 2.984917 12 O s
446 -2.963535 17 C s 146 -2.850275 6 C px
Vector 427 Occ=0.000000D+00 E= 3.798253D+00
MO Center= 1.9D-01, -7.3D-01, 1.1D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 4.300337 11 C s 145 -3.645331 6 C s
37 3.588945 2 C s 172 -3.392493 7 C s
173 2.895937 7 C px 253 2.906026 10 C s
281 2.686225 11 C px 336 -2.585426 13 C py
388 -2.581284 15 C s 334 -2.500471 13 C s
Vector 428 Occ=0.000000D+00 E= 3.839205D+00
MO Center= 3.3D-01, -3.8D-01, -2.9D-05, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 7.161709 10 C s 415 -5.722213 16 C s
281 4.978546 11 C px 255 4.276041 10 C py
282 -4.205601 11 C py 442 3.903159 17 C s
118 3.663737 5 C s 254 3.108655 10 C px
146 -2.985856 6 C px 173 -2.883573 7 C px
Vector 429 Occ=0.000000D+00 E= 3.843284D+00
MO Center= -1.5D-01, 1.3D+00, 3.7D-05, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.408702 7 C d -1 159 -0.992901 6 C d -1
53 0.973919 2 C d 1 134 0.758690 5 C d 1
40 -0.743696 2 C pz 148 -0.739208 6 C pz
67 0.718178 3 C pz 181 -0.714700 7 C d -1
121 0.664585 5 C pz 267 -0.664435 10 C d -1
Vector 430 Occ=0.000000D+00 E= 3.852682D+00
MO Center= -1.8D-01, 3.9D-02, 2.8D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 6.409111 17 C s 280 -5.197266 11 C s
255 5.057538 10 C py 145 -4.409318 6 C s
37 4.021627 2 C s 199 -3.732889 8 C s
38 2.879308 2 C px 443 2.826647 17 C px
200 -2.709443 8 C px 151 2.576036 6 C py
Vector 431 Occ=0.000000D+00 E= 3.860028D+00
MO Center= -9.7D-01, 2.5D+00, -1.0D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.841928 6 C d 1 493 -0.826765 19 H pz
188 0.814563 7 C d 1 287 0.692942 11 C pz
260 -0.604021 10 C pz 132 -0.599109 5 C d -1
152 -0.535417 6 C pz 496 0.484145 19 H pz
183 -0.464417 7 C d 1 156 -0.421147 6 C d 1
Vector 432 Occ=0.000000D+00 E= 3.866045D+00
MO Center= 5.6D-01, -4.3D-02, 8.5D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 5.887070 6 C s 388 5.669094 15 C s
64 3.588832 3 C s 172 -3.583930 7 C s
254 3.344024 10 C px 173 -3.279509 7 C px
68 -3.205525 3 C s 334 -2.868374 13 C s
91 -2.783634 4 C s 95 2.748069 4 C s
Vector 433 Occ=0.000000D+00 E= 3.887508D+00
MO Center= 7.2D-01, -2.8D-01, -5.0D-06, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.491328 7 C s 257 -4.192472 10 C s
419 4.178481 16 C s 334 3.991076 13 C s
68 -3.868666 3 C s 338 -3.718983 13 C s
388 -3.473084 15 C s 122 3.396611 5 C s
390 -3.001853 15 C py 392 -2.950057 15 C s
Vector 434 Occ=0.000000D+00 E= 3.889644D+00
MO Center= -6.8D-01, -2.0D+00, 4.8D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 1.033827 10 C d 1 296 0.864837 11 C d 1
458 -0.688107 17 C d 1 553 -0.684216 25 H pz
283 0.671963 11 C pz 152 0.654849 6 C pz
256 -0.653517 10 C pz 264 -0.576735 10 C d 1
179 -0.551462 7 C pz 267 0.533928 10 C d -1
Vector 435 Occ=0.000000D+00 E= 3.898431D+00
MO Center= -2.5D-01, -1.7D+00, 2.8D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 1.085479 10 C d -1 294 -0.866320 11 C d -1
350 -0.789008 13 C d 1 458 -0.761242 17 C d 1
404 0.683080 15 C d 1 418 -0.671261 16 C pz
283 0.613876 11 C pz 391 0.613876 15 C pz
337 -0.599857 13 C pz 431 0.580950 16 C d 1
Vector 436 Occ=0.000000D+00 E= 3.928651D+00
MO Center= 2.8D-01, -7.6D-01, 8.4D-05, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 6.361939 13 C s 280 -5.311275 11 C s
174 -5.229955 7 C py 147 4.666732 6 C py
255 -4.089884 10 C py 307 4.078760 12 O s
388 -3.095265 15 C s 172 2.927806 7 C s
281 -2.816711 11 C px 282 2.797350 11 C py
Vector 437 Occ=0.000000D+00 E= 3.943451D+00
MO Center= -1.3D+00, 2.1D+00, 1.3D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.005967 2 C d -1 188 0.998776 7 C d 1
493 0.798922 19 H pz 161 0.768890 6 C d 1
186 0.602924 7 C d -1 132 -0.558454 5 C d -1
215 -0.485345 8 C d 1 496 -0.482686 19 H pz
80 -0.470088 3 C d 1 183 -0.461007 7 C d 1
Vector 438 Occ=0.000000D+00 E= 3.948516D+00
MO Center= -2.8D-01, -6.3D-01, 9.4D-05, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 7.472087 6 C s 254 7.358948 10 C px
201 -7.256286 8 C py 173 -6.265259 7 C px
174 -5.552540 7 C py 280 -5.332346 11 C s
255 -4.813855 10 C py 257 -4.177338 10 C s
281 4.169368 11 C px 176 4.086955 7 C s
Vector 439 Occ=0.000000D+00 E= 3.983482D+00
MO Center= 7.0D-02, -3.7D-01, 2.6D-04, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 6.132365 16 C s 199 5.845909 8 C s
442 -5.849787 17 C s 280 -5.252809 11 C s
334 4.375639 13 C s 172 -4.223844 7 C s
417 3.533455 16 C py 37 -3.402074 2 C s
443 -3.108912 17 C px 388 -2.950369 15 C s
Vector 440 Occ=0.000000D+00 E= 3.985987D+00
MO Center= -8.6D-01, -2.0D+00, 3.8D-04, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
456 -1.056949 17 C d -1 269 1.037221 10 C d 1
296 0.845413 11 C d 1 553 0.739679 25 H pz
267 -0.641656 10 C d -1 431 -0.608670 16 C d 1
348 0.604411 13 C d -1 451 0.472509 17 C d -1
264 -0.460858 10 C d 1 556 -0.444319 25 H pz
Vector 441 Occ=0.000000D+00 E= 4.005399D+00
MO Center= 3.1D-01, 1.9D+00, -1.3D-05, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 9.431244 2 C s 172 -8.247571 7 C s
64 -8.115817 3 C s 118 -7.705000 5 C s
91 7.178353 4 C s 145 6.926949 6 C s
442 -4.351854 17 C s 66 4.316059 3 C py
119 4.170844 5 C px 38 4.122944 2 C px
Vector 442 Occ=0.000000D+00 E= 4.027489D+00
MO Center= 2.0D-01, -5.5D-01, 9.1D-05, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 8.696228 13 C s 253 8.308491 10 C s
442 -7.941883 17 C s 388 -6.686433 15 C s
280 -6.214810 11 C s 255 -5.871266 10 C py
415 5.507705 16 C s 282 4.762834 11 C py
172 3.967095 7 C s 174 -3.940917 7 C py
Vector 443 Occ=0.000000D+00 E= 4.046213D+00
MO Center= 5.4D-02, 1.5D+00, 8.2D-05, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 5.401055 8 C s 39 -4.367178 2 C py
173 3.615048 7 C px 253 -3.554957 10 C s
146 3.467640 6 C px 255 -2.997543 10 C py
307 -2.946626 12 O s 419 -2.780703 16 C s
280 2.737147 11 C s 95 2.701539 4 C s
Vector 444 Occ=0.000000D+00 E= 4.047616D+00
MO Center= 8.2D-01, 4.2D+00, 4.1D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.833684 21 H pz 503 0.692000 20 H pz
516 -0.675741 21 H pz 506 -0.562475 20 H pz
523 0.382823 22 H pz 260 -0.347195 10 C pz
100 -0.341022 4 C d -1 152 -0.317557 6 C pz
287 0.313606 11 C pz 73 -0.288874 3 C d -1
Vector 445 Occ=0.000000D+00 E= 4.072718D+00
MO Center= -1.1D-02, 6.4D-01, 1.3D-05, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 4.885833 6 C s 37 4.171896 2 C s
174 -3.873239 7 C py 172 -3.722243 7 C s
95 -3.267388 4 C s 255 2.812903 10 C py
442 2.807981 17 C s 199 -2.783518 8 C s
281 2.773435 11 C px 444 2.739473 17 C py
Vector 446 Occ=0.000000D+00 E= 4.087193D+00
MO Center= 5.3D-01, 3.9D+00, 3.6D-05, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
503 0.859484 20 H pz 506 -0.792721 20 H pz
523 -0.591196 22 H pz 526 0.516471 22 H pz
513 -0.442697 21 H pz 78 0.426722 3 C d -1
516 0.404379 21 H pz 67 0.377092 3 C pz
73 -0.367019 3 C d -1 129 -0.330533 5 C d 1
Vector 447 Occ=0.000000D+00 E= 4.095030D+00
MO Center= -7.4D-01, 2.5D+00, -4.0D-06, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 10.197349 7 C s 64 9.348460 3 C s
145 -8.651011 6 C s 91 -8.214172 4 C s
118 6.456651 5 C s 37 -6.325495 2 C s
173 5.064596 7 C px 146 3.967624 6 C px
119 -3.812739 5 C px 38 -3.439063 2 C px
Vector 448 Occ=0.000000D+00 E= 4.096404D+00
MO Center= 7.3D-02, -4.2D+00, 2.0D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
543 0.997151 24 H pz 546 -0.849102 24 H pz
533 0.557887 23 H pz 424 0.437208 16 C d -1
536 -0.430366 23 H pz 429 -0.423810 16 C d -1
179 -0.323984 7 C pz 418 0.310863 16 C pz
449 -0.305505 17 C pz 206 0.276431 8 C pz
Vector 449 Occ=0.000000D+00 E= 4.097435D+00
MO Center= -4.9D-01, -1.2D+00, 3.8D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 5.343349 16 C s 253 4.812626 10 C s
442 -4.492961 17 C s 388 -3.781229 15 C s
443 -3.208275 17 C px 91 3.032502 4 C s
64 -2.757568 3 C s 95 2.708848 4 C s
255 -2.645336 10 C py 254 2.532006 10 C px
Vector 450 Occ=0.000000D+00 E= 4.120354D+00
MO Center= 2.0D+00, 3.2D+00, 1.2D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
523 0.916840 22 H pz 526 -0.850803 22 H pz
513 -0.655405 21 H pz 516 0.651319 21 H pz
152 -0.607562 6 C pz 179 0.602303 7 C pz
121 0.560036 5 C pz 94 -0.495628 4 C pz
134 -0.464058 5 C d 1 44 -0.402065 2 C pz
Vector 451 Occ=0.000000D+00 E= 4.124377D+00
MO Center= 2.2D-01, -2.4D-01, 1.8D-05, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 4.313585 13 C s 118 4.215400 5 C s
173 -3.811744 7 C px 146 -3.727449 6 C px
388 -3.600202 15 C s 172 -3.150954 7 C s
415 2.658407 16 C s 91 -2.572399 4 C s
419 -2.446508 16 C s 338 2.418296 13 C s
Vector 452 Occ=0.000000D+00 E= 4.148064D+00
MO Center= 2.1D-01, -6.3D-01, 6.2D-05, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.249749 11 C px 280 -6.060578 11 C s
254 5.975155 10 C px 145 5.405321 6 C s
253 5.071411 10 C s 151 4.251433 6 C py
201 -4.170959 8 C py 173 -3.867610 7 C px
146 -3.642313 6 C px 95 -3.413838 4 C s
Vector 453 Occ=0.000000D+00 E= 4.154688D+00
MO Center= 1.2D+00, -4.1D+00, 1.4D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 1.013333 23 H pz 536 -0.925284 23 H pz
260 -0.608632 10 C pz 543 -0.578539 24 H pz
391 0.565902 15 C pz 546 0.562062 24 H pz
287 0.556106 11 C pz 341 -0.495747 13 C pz
418 -0.465561 16 C pz 449 0.453082 17 C pz
Vector 454 Occ=0.000000D+00 E= 4.174969D+00
MO Center= 5.2D-03, 3.0D-01, 9.7D-05, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 8.755836 11 C s 172 -6.704460 7 C s
253 -6.092210 10 C s 37 5.324806 2 C s
254 -4.895063 10 C px 281 -4.293823 11 C px
415 -4.206304 16 C s 388 3.634389 15 C s
335 3.243771 13 C px 334 -3.133858 13 C s
Vector 455 Occ=0.000000D+00 E= 4.181147D+00
MO Center= -1.9D-01, 3.2D-03, 6.9D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 -7.417423 11 C s 253 7.314138 10 C s
200 -5.323952 8 C px 254 4.833064 10 C px
199 -4.090084 8 C s 281 3.825145 11 C px
255 3.782247 10 C py 415 3.780407 16 C s
95 -3.450367 4 C s 388 -3.412312 15 C s
Vector 456 Occ=0.000000D+00 E= 4.202808D+00
MO Center= -3.3D-01, -6.4D-01, 1.4D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 -4.876447 17 C s 253 4.558751 10 C s
415 3.481273 16 C s 281 3.074424 11 C px
388 -2.929928 15 C s 280 -2.781650 11 C s
91 2.764521 4 C s 37 2.733622 2 C s
64 -2.656358 3 C s 417 2.666496 16 C py
Vector 457 Occ=0.000000D+00 E= 4.219231D+00
MO Center= 6.3D-02, 4.8D-01, 4.6D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 7.073439 11 C s 253 -5.396368 10 C s
334 -4.873587 13 C s 419 -4.518323 16 C s
254 -3.942969 10 C px 205 3.796259 8 C py
388 3.734682 15 C s 37 3.662846 2 C s
415 -3.503309 16 C s 258 -3.484402 10 C px
Vector 458 Occ=0.000000D+00 E= 4.242362D+00
MO Center= -2.4D-01, 7.0D-01, 1.9D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 12.742833 7 C s 145 -11.203610 6 C s
37 -6.394894 2 C s 118 6.123080 5 C s
91 -5.410967 4 C s 199 -5.045039 8 C s
64 4.709553 3 C s 253 4.688759 10 C s
442 -3.542901 17 C s 173 3.250697 7 C px
Vector 459 Occ=0.000000D+00 E= 4.252507D+00
MO Center= -6.9D-01, -1.2D+00, 4.2D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 4.173068 17 C s 199 -3.646881 8 C s
254 -2.560064 10 C px 255 2.542103 10 C py
253 -2.316068 10 C s 282 -2.295053 11 C py
334 -2.257509 13 C s 388 2.202845 15 C s
145 -2.188354 6 C s 172 2.112914 7 C s
Vector 460 Occ=0.000000D+00 E= 4.300195D+00
MO Center= 5.2D-01, -5.6D-01, 4.6D-05, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 6.156020 5 C s 145 -5.253868 6 C s
334 -4.858103 13 C s 91 -4.783737 4 C s
280 4.334920 11 C s 172 3.939780 7 C s
205 3.485845 8 C py 388 3.465691 15 C s
258 -3.266990 10 C px 95 -2.877242 4 C s
Vector 461 Occ=0.000000D+00 E= 4.327661D+00
MO Center= -8.9D-03, 2.9D-01, 1.8D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 5.145657 10 C s 442 -4.503704 17 C s
199 -4.353039 8 C s 280 -3.854551 11 C s
334 3.793212 13 C s 118 -3.575829 5 C s
205 -3.328738 8 C py 255 -2.986500 10 C py
91 2.716549 4 C s 174 -2.670163 7 C py
Vector 462 Occ=0.000000D+00 E= 4.344600D+00
MO Center= -1.1D+00, 2.2D+00, 1.8D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 6.395806 7 C s 199 -5.223147 8 C s
95 4.677363 4 C s 118 4.497579 5 C s
145 -3.749900 6 C s 69 -3.049514 3 C px
37 -2.695367 2 C s 415 -2.620340 16 C s
442 2.599498 17 C s 255 2.498801 10 C py
Vector 463 Occ=0.000000D+00 E= 4.351080D+00
MO Center= -6.7D-01, -3.9D-01, 1.7D-04, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 12.031401 10 C s 442 -8.383126 17 C s
280 -7.441412 11 C s 172 -6.173367 7 C s
37 4.028210 2 C s 334 3.672023 13 C s
178 -3.589236 7 C py 145 3.541722 6 C s
415 3.415435 16 C s 68 -3.224268 3 C s
Vector 464 Occ=0.000000D+00 E= 4.365888D+00
MO Center= -2.8D-01, -8.5D-02, 2.0D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.569671 2 C s 307 4.212801 12 O s
281 -4.039990 11 C px 280 -2.820375 11 C s
254 -2.699747 10 C px 334 2.647950 13 C s
286 -2.321190 11 C py 469 -2.164591 18 O s
444 -2.151296 17 C py 64 -2.037508 3 C s
Vector 465 Occ=0.000000D+00 E= 4.389834D+00
MO Center= 2.2D-01, -2.1D-01, 3.1D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.670358 3 C s 415 -4.493455 16 C s
118 4.142755 5 C s 37 -3.445614 2 C s
91 -3.317414 4 C s 95 3.307107 4 C s
145 -2.868536 6 C s 147 -2.882642 6 C py
420 -2.816600 16 C px 120 -2.680422 5 C py
Vector 466 Occ=0.000000D+00 E= 4.400393D+00
MO Center= -3.5D-01, 4.8D-01, 1.7D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -3.695707 3 C s 95 3.621478 4 C s
64 3.447549 3 C s 122 3.032855 5 C s
120 -2.994871 5 C py 199 2.640462 8 C s
258 2.591461 10 C px 146 -2.524555 6 C px
174 2.357143 7 C py 145 -2.296187 6 C s
Vector 467 Occ=0.000000D+00 E= 4.422837D+00
MO Center= -4.5D-02, 1.7D+00, 1.4D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 6.931037 10 C s 118 -6.100813 5 C s
37 5.297876 2 C s 64 -4.866301 3 C s
91 4.846232 4 C s 442 -4.510380 17 C s
145 4.170808 6 C s 39 4.085369 2 C py
120 -3.996534 5 C py 65 3.652732 3 C px
Vector 468 Occ=0.000000D+00 E= 4.442210D+00
MO Center= 1.2D-01, -9.0D-01, 1.5D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.714414 6 C px 173 3.112865 7 C px
174 -2.684419 7 C py 254 -2.469989 10 C px
37 2.369853 2 C s 39 -2.263645 2 C py
336 -2.157328 13 C py 95 -2.138067 4 C s
201 2.140316 8 C py 199 -2.111836 8 C s
Vector 469 Occ=0.000000D+00 E= 4.463518D+00
MO Center= 3.8D-01, 1.6D+00, 1.5D-05, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 5.817601 5 C s 39 -5.250517 2 C py
145 -5.228798 6 C s 68 4.686838 3 C s
172 -4.466644 7 C s 37 4.291401 2 C s
173 4.146821 7 C px 177 3.819031 7 C px
122 -3.577766 5 C s 253 3.484341 10 C s
Vector 470 Occ=0.000000D+00 E= 4.483790D+00
MO Center= 2.8D-01, -1.6D+00, 1.2D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 -5.372274 16 C px 91 5.336468 4 C s
444 4.604336 17 C py 172 -4.307123 7 C s
336 -4.202289 13 C py 389 -4.098422 15 C px
118 -3.471208 5 C s 254 3.217872 10 C px
281 3.231496 11 C px 95 -3.155779 4 C s
Vector 471 Occ=0.000000D+00 E= 4.493938D+00
MO Center= 1.4D-01, -7.3D-01, 1.8D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 6.426782 16 C s 174 6.162776 7 C py
91 -5.828917 4 C s 444 5.649035 17 C py
39 5.316386 2 C py 95 5.320235 4 C s
37 -5.227544 2 C s 254 5.090316 10 C px
64 4.749623 3 C s 65 4.001406 3 C px
Vector 472 Occ=0.000000D+00 E= 4.505511D+00
MO Center= 3.5D-01, 6.0D-01, 1.5D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 6.601669 7 C px 146 6.051710 6 C px
120 5.404030 5 C py 281 -5.324960 11 C px
254 -5.233628 10 C px 255 -5.216633 10 C py
444 -5.063482 17 C py 39 -4.980693 2 C py
280 4.671415 11 C s 442 -4.580812 17 C s
Vector 473 Occ=0.000000D+00 E= 4.526843D+00
MO Center= 2.2D-02, -1.0D+00, 2.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 4.828958 17 C s 173 4.677004 7 C px
146 4.616553 6 C px 388 4.166750 15 C s
255 4.015638 10 C py 200 -3.979931 8 C px
444 3.913319 17 C py 174 -3.337619 7 C py
120 3.271180 5 C py 415 -3.211987 16 C s
Vector 474 Occ=0.000000D+00 E= 4.616448D+00
MO Center= 5.4D-01, -2.3D-01, 1.8D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 4.895964 15 C s 95 4.448394 4 C s
91 -3.403238 4 C s 185 -3.385457 7 C d -2
416 -2.624159 16 C px 149 -2.414065 6 C s
415 -2.420446 16 C s 54 2.369231 2 C d 2
150 -2.310524 6 C px 158 -2.291917 6 C d -2
Vector 475 Occ=0.000000D+00 E= 4.681948D+00
MO Center= 2.9D-01, 1.6D+00, -2.6D-05, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 4.942088 11 C s 415 -3.552280 16 C s
508 3.368958 21 H s 388 3.333104 15 C s
172 -3.186663 7 C s 37 3.157455 2 C s
145 3.030893 6 C s 253 -2.868656 10 C s
104 -2.770033 4 C d -2 254 -2.496530 10 C px
Vector 476 Occ=0.000000D+00 E= 4.703310D+00
MO Center= 4.0D-01, -1.3D+00, 7.8D-05, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 3.990517 6 C s 173 -3.760785 7 C px
146 -3.711041 6 C px 172 -3.462788 7 C s
280 2.850497 11 C s 415 -2.586146 16 C s
151 2.454470 6 C py 91 2.422316 4 C s
286 2.416042 11 C py 351 2.290664 13 C d 2
Vector 477 Occ=0.000000D+00 E= 4.821508D+00
MO Center= 5.7D-01, 9.3D-01, 4.6D-05, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 3.856896 10 C s 388 -3.821871 15 C s
307 -2.555437 12 O s 91 -2.432967 4 C s
95 2.445071 4 C s 151 -2.291471 6 C py
280 -2.293617 11 C s 172 2.237604 7 C s
281 2.142119 11 C px 97 -2.022416 4 C py
Vector 478 Occ=0.000000D+00 E= 4.859173D+00
MO Center= 1.9D-02, 2.1D+00, -5.1D-06, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.428599 3 C s 118 -3.254396 5 C s
498 -2.801819 20 H s 151 2.667821 6 C py
253 2.582760 10 C s 280 -2.371154 11 C s
286 2.188074 11 C py 257 2.094770 10 C s
178 2.054441 7 C py 176 -1.989356 7 C s
Vector 479 Occ=0.000000D+00 E= 4.895301D+00
MO Center= 1.9D-02, -1.9D+00, 1.7D-04, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 4.213188 16 C s 538 -3.144491 24 H s
307 2.863625 12 O s 432 -2.189766 16 C d 2
176 1.954171 7 C s 428 1.871936 16 C d -2
266 -1.827652 10 C d -2 419 1.833904 16 C s
95 1.806688 4 C s 443 -1.741855 17 C px
Vector 480 Occ=0.000000D+00 E= 4.955392D+00
MO Center= 6.9D-01, 5.9D-01, 5.6D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 5.635024 11 C py 257 4.857218 10 C s
176 -4.817812 7 C s 95 4.317830 4 C s
149 -4.238706 6 C s 151 4.138756 6 C py
41 -3.762765 2 C s 205 2.785388 8 C py
177 2.747707 7 C px 43 -2.706659 2 C py
Vector 481 Occ=0.000000D+00 E= 5.087663D+00
MO Center= 5.7D-01, -1.7D+00, 1.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 2.706188 7 C s 419 2.403786 16 C s
286 -2.385761 11 C py 199 2.208706 8 C s
393 2.018077 15 C px 95 1.998444 4 C s
340 1.979389 13 C py 284 -1.920836 11 C s
338 -1.885364 13 C s 37 -1.856120 2 C s
Vector 482 Occ=0.000000D+00 E= 5.141286D+00
MO Center= -1.7D+00, 2.2D+00, -3.0D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.420465 1 O pz 5 -1.134234 1 O pz
44 -1.122914 2 C pz 13 -1.031619 1 O pz
179 0.783798 7 C pz 306 -0.696368 12 O pz
17 0.612587 1 O pz 310 0.572677 12 O pz
302 0.552407 12 O pz 71 0.506891 3 C pz
Vector 483 Occ=0.000000D+00 E= 5.159976D+00
MO Center= 8.1D-01, 6.3D-01, -2.3D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 1.421278 12 O pz 179 1.112918 7 C pz
302 -1.118221 12 O pz 310 -1.094152 12 O pz
152 -0.895720 6 C pz 44 -0.752248 2 C pz
9 0.717867 1 O pz 314 0.678850 12 O pz
5 -0.569216 1 O pz 287 -0.513274 11 C pz
Vector 484 Occ=0.000000D+00 E= 5.180045D+00
MO Center= 5.1D-01, 3.5D+00, -1.6D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.794261 3 C s 70 1.766989 3 C py
115 1.738892 5 C px 69 -1.670776 3 C px
95 1.563163 4 C s 145 -1.566808 6 C s
123 -1.530763 5 C px 61 1.409409 3 C px
88 1.394838 4 C px 500 -1.381981 20 H s
Vector 485 Occ=0.000000D+00 E= 5.182918D+00
MO Center= -2.2D+00, -2.6D+00, 5.8D-04, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
468 1.559406 18 O pz 449 -1.294636 17 C pz
464 -1.245354 18 O pz 260 1.203923 10 C pz
472 -1.122101 18 O pz 476 0.652252 18 O pz
422 0.573136 16 C pz 287 -0.396650 11 C pz
445 0.390242 17 C pz 256 -0.361820 10 C pz
Vector 486 Occ=0.000000D+00 E= 5.192880D+00
MO Center= 6.1D-01, 3.5D-01, 1.8D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 2.216213 10 C px 91 -1.873023 4 C s
393 1.775278 15 C px 340 1.760408 13 C py
149 -1.721426 6 C s 170 1.616972 7 C py
444 1.614824 17 C py 281 1.599116 11 C px
197 1.577407 8 C py 280 -1.579241 11 C s
Vector 487 Occ=0.000000D+00 E= 5.233831D+00
MO Center= -2.4D+00, 5.4D-02, 1.4D-04, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.601109 9 O pz 221 -1.274896 9 O pz
206 -1.110384 8 C pz 229 -1.108825 9 O pz
233 0.745068 9 O pz 179 0.564126 7 C pz
260 0.443657 10 C pz 202 0.382838 8 C pz
175 -0.270612 7 C pz 256 -0.271512 10 C pz
Vector 488 Occ=0.000000D+00 E= 5.234435D+00
MO Center= 1.3D+00, 1.6D+00, 6.8D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 4.540887 4 C s 118 4.086537 5 C s
91 -3.673491 4 C s 64 2.580087 3 C s
147 -2.009103 6 C py 392 1.819919 15 C s
420 -1.805032 16 C px 393 -1.768842 15 C px
151 -1.693693 6 C py 43 -1.585351 2 C py
Vector 489 Occ=0.000000D+00 E= 5.253024D+00
MO Center= 5.2D-01, -2.4D+00, 1.8D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 2.961249 5 C s 176 2.403626 7 C s
257 -2.261400 10 C s 415 -2.219476 16 C s
91 -1.904720 4 C s 388 1.883221 15 C s
64 1.751970 3 C s 147 -1.712668 6 C py
421 1.635806 16 C py 338 -1.580271 13 C s
Vector 490 Occ=0.000000D+00 E= 5.298114D+00
MO Center= 3.0D+00, -1.9D+00, -3.1D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
341 1.572282 13 C pz 360 -1.561825 14 O pz
287 -1.414083 11 C pz 356 1.244598 14 O pz
364 1.081610 14 O pz 260 0.915786 10 C pz
395 -0.823559 15 C pz 368 -0.760041 14 O pz
449 -0.651810 17 C pz 422 0.557600 16 C pz
Vector 491 Occ=0.000000D+00 E= 5.351658D+00
MO Center= 4.9D-01, -1.2D+00, 8.0D-05, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 2.728377 17 C py 266 -2.049656 10 C d -2
412 -2.048532 16 C px 385 -1.767259 15 C px
251 1.744334 10 C py 332 -1.554542 13 C py
293 -1.514323 11 C d -2 116 1.502507 5 C py
455 1.411713 17 C d -2 282 1.387875 11 C py
Vector 492 Occ=0.000000D+00 E= 5.395208D+00
MO Center= 6.5D-02, 1.6D+00, 1.1D-05, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.833775 2 C py 116 -2.310029 5 C py
185 -2.059700 7 C d -2 61 2.046591 3 C px
201 1.996945 8 C py 88 1.975025 4 C px
170 1.823913 7 C py 440 1.714965 17 C py
158 -1.624633 6 C d -2 50 1.491767 2 C d -2
Vector 493 Occ=0.000000D+00 E= 5.564518D+00
MO Center= 1.1D+00, -1.2D+00, -1.2D-04, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 3.795361 10 C py 145 -3.391976 6 C s
282 -3.318993 11 C py 419 2.984976 16 C s
336 -2.911485 13 C py 118 2.845602 5 C s
280 2.849442 11 C s 338 -2.816805 13 C s
201 2.778130 8 C py 199 -2.666537 8 C s
Vector 494 Occ=0.000000D+00 E= 5.662885D+00
MO Center= -7.9D-01, 2.0D-01, -4.2D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 5.840791 7 C px 201 5.802687 8 C py
254 -5.252006 10 C px 146 4.482789 6 C px
280 4.011218 11 C s 281 -3.997931 11 C px
145 -3.498114 6 C s 336 2.600810 13 C py
189 2.488910 7 C d 2 174 2.328175 7 C py
Vector 495 Occ=0.000000D+00 E= 5.753143D+00
MO Center= -1.4D+00, 2.7D-01, -4.1D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 6.464831 4 C s 254 -3.887191 10 C px
281 -3.905447 11 C px 43 -3.687471 2 C py
444 -3.079404 17 C py 336 2.961087 13 C py
174 2.865466 7 C py 420 -2.845174 16 C px
393 -2.811512 15 C px 37 -2.742132 2 C s
Vector 496 Occ=0.000000D+00 E= 5.794450D+00
MO Center= 8.5D-01, -7.8D-02, -1.3D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.380308 11 C px 254 3.307062 10 C px
307 -3.229691 12 O s 336 -2.845897 13 C py
253 2.164569 10 C s 95 2.118381 4 C s
146 2.095871 6 C px 444 2.029791 17 C py
270 1.676807 10 C d 2 297 -1.666442 11 C d 2
Vector 497 Occ=0.000000D+00 E= 5.813551D+00
MO Center= -2.2D+00, -7.5D-01, 2.3D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
469 2.691969 18 O s 255 -2.351988 10 C py
442 -2.214649 17 C s 10 -1.982067 1 O s
16 -1.716750 1 O py 232 -1.722924 9 O py
475 -1.663442 18 O py 286 -1.622870 11 C py
259 -1.540946 10 C py 37 1.480927 2 C s
Vector 498 Occ=0.000000D+00 E= 6.192659D+00
MO Center= 1.7D+00, -1.4D+00, -1.5D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 3.462342 14 O s 286 -2.424012 11 C py
95 -2.124938 4 C s 331 -1.955394 13 C px
358 -1.661512 14 O px 254 1.617389 10 C px
149 1.563961 6 C s 281 1.516446 11 C px
307 -1.519594 12 O s 351 -1.523152 13 C d 2
Vector 499 Occ=0.000000D+00 E= 6.277330D+00
MO Center= -2.1D+00, 4.9D-01, 6.8D-05, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 2.664335 4 C s 226 -2.614259 9 O s
199 2.456777 8 C s 196 -1.860218 8 C px
43 -1.788254 2 C py 281 -1.474269 11 C px
223 -1.331238 9 O px 253 -1.251735 10 C s
448 1.256982 17 C py 203 -1.228454 8 C s
Vector 500 Occ=0.000000D+00 E= 6.293445D+00
MO Center= -1.1D+00, 4.4D-01, -4.3D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.670013 9 O s 173 -2.309618 7 C px
37 -2.257668 2 C s 54 2.213568 2 C d 2
39 2.007592 2 C py 185 -1.916930 7 C d -2
361 -1.869639 14 O s 176 -1.859968 7 C s
254 1.826233 10 C px 200 1.769001 8 C px
Vector 501 Occ=0.000000D+00 E= 6.312368D+00
MO Center= -1.6D+00, -1.4D+00, 3.0D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 3.979983 9 O s 442 -3.942739 17 C s
255 -3.464232 10 C py 200 3.033998 8 C px
459 2.573616 17 C d 2 444 -2.432823 17 C py
266 2.353639 10 C d -2 196 2.210556 8 C px
254 -2.044915 10 C px 361 2.043937 14 O s
Vector 502 Occ=0.000000D+00 E= 6.373940D+00
MO Center= 9.0D-01, 2.3D-01, -1.7D-04, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 -3.157543 7 C py 37 2.914684 2 C s
118 -2.741487 5 C s 255 -2.546911 10 C py
147 2.293548 6 C py 442 -2.128300 17 C s
39 -2.039343 2 C py 172 -1.984123 7 C s
282 1.972701 11 C py 173 1.888600 7 C px
Vector 503 Occ=0.000000D+00 E= 6.967612D+00
MO Center= -2.4D+00, 7.2D-02, 1.1D-04, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 1.108080 9 O d -1 240 -0.583276 9 O d -1
179 0.429872 7 C pz 260 -0.428316 10 C pz
213 0.307096 8 C d -1 449 0.307597 17 C pz
44 -0.301516 2 C pz 287 0.238438 11 C pz
152 -0.227637 6 C pz 316 -0.152272 12 O d -1
Vector 504 Occ=0.000000D+00 E= 6.993762D+00
MO Center= -2.3D+00, 2.6D+00, -3.2D-04, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.112416 1 O d -1 24 -0.682877 1 O d -1
51 0.300871 2 C d -1 496 0.255905 19 H pz
318 -0.242666 12 O d 1 13 -0.208251 1 O pz
179 -0.189723 7 C pz 323 0.144849 12 O d 1
80 -0.139560 3 C d 1 44 0.121821 2 C pz
Vector 505 Occ=0.000000D+00 E= 7.023168D+00
MO Center= 9.1D-01, -2.2D+00, 3.8D-05, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 0.854393 14 O d -1 478 0.716440 18 O d -1
375 -0.440724 14 O d -1 483 -0.433269 18 O d -1
348 0.220586 13 C d -1 556 -0.168572 25 H pz
456 0.143891 17 C d -1 372 0.129514 14 O d 1
472 0.127961 18 O pz 260 0.126229 10 C pz
Vector 506 Occ=0.000000D+00 E= 7.036041D+00
MO Center= 4.1D-01, -1.7D+00, 7.6D-05, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 -0.733092 18 O d -1 370 0.668286 14 O d -1
318 -0.529195 12 O d 1 483 0.449976 18 O d -1
375 -0.350830 14 O d -1 323 0.334402 12 O d 1
348 0.210149 13 C d -1 456 -0.207083 17 C d -1
310 0.198783 12 O pz 159 0.190817 6 C d -1
Vector 507 Occ=0.000000D+00 E= 7.054315D+00
MO Center= -2.4D+00, 2.5D+00, -3.0D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.123388 1 O d 1 26 -0.746692 1 O d 1
53 -0.439255 2 C d 1 13 0.343851 1 O pz
186 -0.162482 7 C d -1 179 0.160248 7 C pz
316 0.151222 12 O d -1 188 0.146995 7 C d 1
78 0.145447 3 C d -1 260 0.139261 10 C pz
Vector 508 Occ=0.000000D+00 E= 7.063006D+00
MO Center= 8.2D-01, -3.7D-01, -9.4D-05, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 0.936388 12 O d 1 323 -0.610928 12 O d 1
478 -0.459959 18 O d -1 310 -0.380218 12 O pz
294 0.299765 11 C d -1 483 0.290664 18 O d -1
159 -0.280662 6 C d -1 370 0.250363 14 O d -1
372 0.235962 14 O d 1 267 -0.221648 10 C d -1
Vector 509 Occ=0.000000D+00 E= 7.078608D+00
MO Center= -2.4D+00, 8.6D-02, 1.1D-04, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 2.855513 4 C s 199 -2.769809 8 C s
200 -2.392822 8 C px 37 2.343217 2 C s
253 2.324530 10 C s 442 1.916528 17 C s
174 -1.897575 7 C py 255 1.749957 10 C py
172 1.711908 7 C s 226 -1.448785 9 O s
Vector 510 Occ=0.000000D+00 E= 7.088987D+00
MO Center= -2.2D+00, -2.5D+00, 5.8D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
480 1.122468 18 O d 1 485 -0.734629 18 O d 1
458 -0.427202 17 C d 1 472 0.332142 18 O pz
316 -0.183661 12 O d -1 260 0.157540 10 C pz
478 -0.156795 18 O d -1 269 0.150696 10 C d 1
429 -0.147829 16 C d -1 267 0.135108 10 C d -1
Vector 511 Occ=0.000000D+00 E= 7.130587D+00
MO Center= 3.1D+00, -1.9D+00, -3.3D-04, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 5.510796 11 C s 253 -4.015206 10 C s
388 3.794296 15 C s 254 -3.388297 10 C px
415 -3.167591 16 C s 281 -2.800731 11 C px
335 2.457712 13 C px 361 -1.938039 14 O s
443 1.748869 17 C px 334 -1.614865 13 C s
Vector 512 Occ=0.000000D+00 E= 7.177475D+00
MO Center= 1.6D+00, -1.2D-01, -2.1D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 1.040976 12 O d -1 321 -0.779796 12 O d -1
372 -0.376720 14 O d 1 161 -0.363198 6 C d 1
296 0.323033 11 C d 1 269 0.248342 10 C d 1
188 -0.246711 7 C d 1 377 0.238019 14 O d 1
159 -0.232998 6 C d -1 213 0.216411 8 C d -1
Vector 513 Occ=0.000000D+00 E= 7.218032D+00
MO Center= -2.3D+00, 4.0D-02, 9.9D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 1.133772 9 O d 1 242 -0.841933 9 O d 1
215 -0.616384 8 C d 1 229 0.532367 9 O pz
186 0.295802 7 C d -1 267 -0.297195 10 C d -1
318 0.196171 12 O d 1 198 -0.183596 8 C pz
269 0.172822 10 C d 1 456 -0.168870 17 C d -1
Vector 514 Occ=0.000000D+00 E= 7.252099D+00
MO Center= 1.6D+00, 1.3D-01, -2.2D-04, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 6.537883 6 C s 280 5.458540 11 C s
172 -4.675112 7 C s 253 -3.919946 10 C s
173 -2.561829 7 C px 146 -2.343061 6 C px
118 -2.103776 5 C s 91 1.971407 4 C s
254 -1.864528 10 C px 307 -1.693716 12 O s
Vector 515 Occ=0.000000D+00 E= 7.280345D+00
MO Center= -2.4D+00, 2.6D+00, -3.1D-04, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.841142 2 C s 172 -4.014386 7 C s
64 -3.766845 3 C s 10 -3.673454 1 O s
118 -2.416752 5 C s 145 2.139399 6 C s
91 2.102140 4 C s 95 2.111792 4 C s
205 1.808550 8 C py 488 1.625891 19 H s
Vector 516 Occ=0.000000D+00 E= 7.282819D+00
MO Center= 2.9D+00, -1.7D+00, -3.0D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 1.064942 14 O d 1 377 -0.780294 14 O d 1
350 -0.568313 13 C d 1 364 -0.469947 14 O pz
316 0.415150 12 O d -1 321 -0.349918 12 O d -1
294 -0.305933 11 C d -1 296 0.229888 11 C d 1
267 0.191780 10 C d -1 333 0.182897 13 C pz
Vector 517 Occ=0.000000D+00 E= 7.321982D+00
MO Center= -2.2D+00, -2.5D+00, 5.7D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 6.463902 17 C s 469 -3.547582 18 O s
253 -3.427481 10 C s 415 -3.300103 16 C s
205 -1.834060 8 C py 548 1.625652 25 H s
470 -1.617108 18 O px 37 -1.563495 2 C s
419 1.528878 16 C s 473 -1.449613 18 O s
Vector 518 Occ=0.000000D+00 E= 7.415670D+00
MO Center= -2.4D+00, 4.3D-01, 4.8D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 5.373143 8 C s 226 -3.025330 9 O s
227 -1.979900 9 O px 230 -1.935684 9 O s
253 -1.579638 10 C s 172 -1.508469 7 C s
442 -1.277093 17 C s 37 -1.124821 2 C s
216 1.056086 8 C d 2 255 -1.036948 10 C py
Vector 519 Occ=0.000000D+00 E= 7.437856D+00
MO Center= -2.2D+00, 1.1D+00, -8.6D-05, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.174189 8 C s 174 1.373104 7 C py
95 -1.320724 4 C s 50 1.278997 2 C d -2
173 1.224220 7 C px 12 1.072273 1 O py
14 -1.011627 1 O s 226 -0.947782 9 O s
18 -0.927354 1 O d -2 38 -0.904651 2 C px
Vector 520 Occ=0.000000D+00 E= 7.456718D+00
MO Center= -1.0D+00, -1.2D+00, 1.6D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 3.612864 8 C s 255 -1.610454 10 C py
172 -1.595807 7 C s 95 -1.409738 4 C s
254 1.259914 10 C px 334 1.238234 13 C s
253 -1.176622 10 C s 145 1.130895 6 C s
392 -1.048027 15 C s 455 -0.967756 17 C d -2
Vector 521 Occ=0.000000D+00 E= 7.495476D+00
MO Center= 1.7D+00, -1.5D+00, -2.1D-04, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 6.275349 13 C s 442 -3.190140 17 C s
361 -3.120092 14 O s 388 -2.149581 15 C s
415 1.976555 16 C s 255 -1.965206 10 C py
362 1.958878 14 O px 365 -1.579652 14 O s
281 -1.295255 11 C px 280 -1.279398 11 C s
Vector 522 Occ=0.000000D+00 E= 7.500660D+00
MO Center= -1.1D+00, -6.5D-01, 5.3D-05, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 2.876694 13 C s 173 -2.001804 7 C px
212 1.520460 8 C d -2 95 1.494543 4 C s
361 -1.418813 14 O s 145 1.269009 6 C s
254 1.226512 10 C px 286 1.180638 11 C py
41 -1.162634 2 C s 201 -1.151520 8 C py
Vector 523 Occ=0.000000D+00 E= 7.520240D+00
MO Center= 1.5D+00, -1.8D+00, -1.2D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 1.934415 6 C s 151 -1.689307 6 C py
340 -1.534837 13 C py 420 -1.529561 16 C px
347 1.429686 13 C d -2 419 -1.342207 16 C s
446 -1.344217 17 C s 393 -1.249464 15 C px
338 1.174878 13 C s 334 -1.088235 13 C s
Vector 524 Occ=0.000000D+00 E= 7.616552D+00
MO Center= -2.4D+00, 2.6D+00, -3.0D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
488 -2.351942 19 H s 64 2.316291 3 C s
39 -2.076751 2 C py 145 -1.943128 6 C s
12 1.890575 1 O py 38 -1.767337 2 C px
419 1.769431 16 C s 14 -1.708891 1 O s
338 -1.675829 13 C s 11 -1.654912 1 O px
Vector 525 Occ=0.000000D+00 E= 7.659908D+00
MO Center= -2.2D+00, -2.5D+00, 5.7D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.078394 4 C s 280 2.530085 11 C s
254 -2.295450 10 C px 548 2.263831 25 H s
415 -2.241333 16 C s 444 -2.023723 17 C py
443 1.995828 17 C px 471 1.971686 18 O py
420 -1.851422 16 C px 473 1.816524 18 O s
Vector 526 Occ=0.000000D+00 E= 7.732038D+00
MO Center= 1.5D+00, 1.1D-01, -2.0D-04, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 4.215107 11 C s 253 -3.479202 10 C s
254 -3.372289 10 C px 281 -3.295374 11 C px
145 3.160252 6 C s 307 -2.535731 12 O s
309 -1.675628 12 O py 158 -1.544856 6 C d -2
297 1.508513 11 C d 2 185 -1.400419 7 C d -2
Vector 527 Occ=0.000000D+00 E= 7.784013D+00
MO Center= 1.6D+00, 8.4D-02, -2.2D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 4.270118 6 C px 281 -4.151693 11 C px
173 3.962488 7 C px 309 -3.710599 12 O py
254 -3.580220 10 C px 201 2.870832 8 C py
172 2.769601 7 C s 145 -2.190133 6 C s
282 -2.119476 11 C py 253 -1.922902 10 C s
Vector 528 Occ=0.000000D+00 E= 2.377163D+01
MO Center= 4.4D-01, 1.3D+00, 1.3D-05, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.063169 8 C s 253 -1.546597 10 C s
172 -1.522449 7 C s 340 1.020897 13 C py
338 -0.988586 13 C s 419 0.930769 16 C s
83 -0.904897 4 C s 122 -0.880173 5 C s
393 0.846868 15 C px 82 0.831678 4 C s
Vector 529 Occ=0.000000D+00 E= 2.393792D+01
MO Center= 3.0D-01, -1.0D+00, 1.3D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -1.943494 11 C py 176 1.922817 7 C s
257 -1.727063 10 C s 151 -1.616687 6 C py
41 1.484538 2 C s 338 -1.101728 13 C s
380 -1.014820 15 C s 254 0.994283 10 C px
149 0.987834 6 C s 446 -0.961563 17 C s
Vector 530 Occ=0.000000D+00 E= 2.410016D+01
MO Center= -3.7D-01, 8.3D-01, -3.1D-06, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 1.331891 8 C px 164 -1.138169 7 C s
255 -1.096376 10 C py 191 1.050988 8 C s
163 1.034104 7 C s 226 0.999782 9 O s
442 -1.000390 17 C s 190 -0.951857 8 C s
29 0.818052 2 C s 174 0.815983 7 C py
Vector 531 Occ=0.000000D+00 E= 2.414056D+01
MO Center= 4.2D-01, 2.8D+00, -1.4D-05, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.470184 3 C s 55 -1.333177 3 C s
145 1.164594 6 C s 110 -1.111564 5 C s
109 1.007954 5 C s 137 0.980478 6 C s
136 -0.886816 6 C s 254 0.854877 10 C px
173 -0.798218 7 C px 281 0.752999 11 C px
Vector 532 Occ=0.000000D+00 E= 2.416940D+01
MO Center= 1.2D-01, -2.2D-01, 9.4D-05, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.109712 2 C s 176 1.053097 7 C s
257 -1.009284 10 C s 434 -0.984568 17 C s
83 -0.951265 4 C s 245 0.942563 10 C s
380 0.901253 15 C s 433 0.891021 17 C s
29 0.865475 2 C s 82 0.861106 4 C s
Vector 533 Occ=0.000000D+00 E= 2.419068D+01
MO Center= 9.4D-01, -1.7D+00, 7.3D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 1.585796 11 C s 326 -1.438389 13 C s
325 1.301338 13 C s 272 1.142892 11 C s
271 -1.033456 11 C s 254 -0.939273 10 C px
335 0.846536 13 C px 253 -0.778148 10 C s
407 0.768726 16 C s 434 -0.753102 17 C s
Vector 534 Occ=0.000000D+00 E= 2.421537D+01
MO Center= 6.5D-01, 1.4D+00, 4.1D-05, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.172641 4 C s 83 1.053012 4 C s
110 -1.030956 5 C s 82 -0.952142 4 C s
109 0.932978 5 C s 56 -0.754427 3 C s
173 -0.748129 7 C px 137 0.738379 6 C s
253 0.727985 10 C s 119 0.714134 5 C px
Vector 535 Occ=0.000000D+00 E= 2.425399D+01
MO Center= 4.1D-01, -1.7D+00, 1.1D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
380 1.209166 15 C s 407 -1.152552 16 C s
379 -1.094247 15 C s 406 1.042415 16 C s
335 0.931230 13 C px 282 -0.886249 11 C py
255 0.804113 10 C py 443 0.793249 17 C px
174 0.782813 7 C py 245 -0.773929 10 C s
Vector 536 Occ=0.000000D+00 E= 2.427861D+01
MO Center= 1.2D-01, 1.7D-01, 5.9D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 1.783984 8 C s 164 -1.080592 7 C s
407 1.009745 16 C s 163 0.972926 7 C s
172 -0.962322 7 C s 255 -0.917015 10 C py
406 -0.911336 16 C s 83 0.815158 4 C s
82 -0.733565 4 C s 56 0.727987 3 C s
Vector 537 Occ=0.000000D+00 E= 2.435175D+01
MO Center= 1.3D-01, 1.7D+00, -3.2D-05, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.359647 2 C s 28 -1.217055 2 C s
110 -1.167799 5 C s 109 1.048856 5 C s
33 -0.908692 2 C s 281 -0.881180 11 C px
137 -0.872967 6 C s 136 0.781713 6 C s
114 0.748784 5 C s 95 -0.719549 4 C s
Vector 538 Occ=0.000000D+00 E= 2.440152D+01
MO Center= 2.3D-01, -1.3D+00, 8.6D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 1.166388 17 C s 176 1.097720 7 C s
245 1.096540 10 C s 326 -1.080835 13 C s
257 -1.045098 10 C s 433 -1.044384 17 C s
244 -0.983312 10 C s 325 0.968737 13 C s
205 -0.924081 8 C py 438 -0.779298 17 C s
Vector 539 Occ=0.000000D+00 E= 2.443623D+01
MO Center= 2.6D-01, -2.7D-01, -2.3D-05, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.486520 4 C s 272 1.322725 11 C s
280 1.238972 11 C s 271 -1.182805 11 C s
174 -1.052859 7 C py 146 1.019905 6 C px
191 -0.997544 8 C s 205 -1.002372 8 C py
254 -0.985147 10 C px 164 -0.939604 7 C s
Vector 540 Occ=0.000000D+00 E= 2.447995D+01
MO Center= -3.6D-01, -4.3D-01, 4.3D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 1.560018 8 C s 190 -1.390068 8 C s
255 -1.280310 10 C py 145 -1.144000 6 C s
281 -1.083278 11 C px 195 -1.058061 8 C s
266 -0.955659 10 C d -2 442 -0.956135 17 C s
307 0.822129 12 O s 245 0.804443 10 C s
Vector 541 Occ=0.000000D+00 E= 5.014950D+01
MO Center= -2.4D+00, 2.7D+00, -3.2D-04, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -2.340979 1 O s 1 2.236313 1 O s
38 -1.456064 2 C px 145 -1.246809 6 C s
10 -1.179657 1 O s 173 1.078017 7 C px
64 1.015343 3 C s 91 -0.990595 4 C s
174 0.932059 7 C py 199 0.740687 8 C s
Vector 542 Occ=0.000000D+00 E= 5.018640D+01
MO Center= -2.2D+00, -2.5D+00, 5.6D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
461 -2.271827 18 O s 460 2.170569 18 O s
443 -1.396654 17 C px 469 -1.141015 18 O s
280 -1.080430 11 C s 255 -0.955397 10 C py
415 0.928870 16 C s 254 0.914107 10 C px
388 -0.875866 15 C s 199 0.751367 8 C s
Vector 543 Occ=0.000000D+00 E= 5.021790D+01
MO Center= 4.8D-01, -1.5D-02, -1.1D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 -1.938224 12 O s 298 1.848519 12 O s
199 1.550511 8 C s 307 -1.323178 12 O s
218 -1.167618 9 O s 217 1.116166 9 O s
311 -1.056739 12 O s 254 0.872365 10 C px
147 -0.853520 6 C py 281 0.697925 11 C px
Vector 544 Occ=0.000000D+00 E= 5.030006D+01
MO Center= 9.2D-01, -1.1D+00, -1.4D-04, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 1.820811 11 C s 353 -1.755283 14 O s
352 1.677417 14 O s 253 -1.600149 10 C s
200 1.428459 8 C px 218 1.416520 9 O s
217 -1.351470 9 O s 335 1.161169 13 C px
174 1.098358 7 C py 388 1.026448 15 C s
Vector 545 Occ=0.000000D+00 E= 5.031688D+01
MO Center= 8.0D-01, -7.2D-01, -1.5D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 1.489035 14 O s 352 -1.422435 14 O s
218 1.396446 9 O s 217 -1.331819 9 O s
200 1.314974 8 C px 255 -1.295892 10 C py
145 1.189311 6 C s 299 -1.171812 12 O s
298 1.115014 12 O s 282 1.062720 11 C py
center of mass
--------------
x = 0.00019894 y = -0.02381622 z = 0.00004585
moments of inertia (a.u.)
------------------
4983.057851262342 441.994296487606 0.161050848824
441.994296487606 2498.321596583021 0.217955721515
0.161050848824 0.217955721515 7481.379332690984
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -1.612426 -0.721680 -0.721680 -0.169065
1 0 1 0 2.540396 1.295393 1.295393 -0.050390
1 0 0 1 0.000849 -0.003425 -0.003425 0.007699
2 2 0 0 -109.902054 -704.836078 -704.836078 1299.770101
2 1 1 0 11.118306 112.722263 112.722263 -214.326220
2 1 0 1 -0.000459 0.042926 0.042926 -0.086312
2 0 2 0 -79.301911 -1387.477025 -1387.477025 2695.652139
2 0 1 1 -0.002295 0.058265 0.058265 -0.118826
2 0 0 2 -80.719165 -40.359599 -40.359599 0.000033
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 25
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
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: 556
number of shells: 240
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 21.0 434
C 0.70 49 21.0 434
H 0.35 45 22.0 434
Grid pruning is: on
Number of quadrature shells: 1197
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000015 0.000011 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000024 -0.000026 0.000002
3 C -0.613661 7.171172 -0.000012 0.000016 0.000017 -0.000000
4 C 2.021932 7.027940 0.000202 -0.000017 -0.000000 -0.000001
5 C 3.218661 4.718551 0.000078 -0.000019 -0.000004 0.000002
6 C 1.748806 2.510727 -0.000176 0.000022 -0.000025 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000033 0.000034 -0.000003
8 C -2.343094 0.139900 0.000080 -0.000006 -0.000038 0.000003
9 O -4.656797 0.111619 0.000210 0.000055 0.000007 0.000001
10 C -0.773408 -2.168000 0.000235 -0.000047 0.000067 -0.000001
11 C 1.881999 -1.967092 -0.000141 0.000040 -0.000019 0.000002
12 O 3.056067 0.352549 -0.000409 -0.000009 -0.000003 -0.000005
13 C 3.657272 -4.051129 -0.000246 -0.000026 0.000029 -0.000000
14 O 6.027880 -3.743452 -0.000636 0.000022 0.000007 -0.000000
15 C 2.411674 -6.439820 0.000158 -0.000045 -0.000034 0.000000
16 C -0.206649 -6.691066 0.000580 0.000023 -0.000046 -0.000001
17 C -1.819867 -4.629075 0.000684 0.000066 0.000022 0.000002
18 O -4.423952 -4.976697 0.001138 -0.000052 -0.000008 -0.000003
19 H -5.063038 6.925179 0.000265 0.000002 -0.000015 0.000004
20 H -1.552268 8.992061 -0.000063 -0.000014 -0.000004 -0.000000
21 H 3.124712 8.750341 0.000435 -0.000002 -0.000001 0.000001
22 H 5.250345 4.531840 0.000156 -0.000003 0.000015 -0.000000
23 H 3.601325 -8.104485 0.000102 0.000029 0.000020 -0.000000
24 H -1.030522 -8.574320 0.000825 -0.000002 0.000016 -0.000000
25 H -4.696309 -6.772607 0.002572 -0.000008 -0.000024 0.000003
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 63.10 |
----------------------------------------
| WALL | 0.04 | 68.57 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -876.02832528 2.2D-07 0.00007 0.00001 0.00040 0.00174 2445.1
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.36510 0.00001
2 Stretch 1 19 0.96225 -0.00001
3 Stretch 2 3 1.39074 0.00000
4 Stretch 2 7 1.41630 -0.00002
5 Stretch 3 4 1.39675 -0.00002
6 Stretch 3 20 1.08405 0.00000
7 Stretch 4 5 1.37641 0.00000
8 Stretch 4 21 1.08227 -0.00000
9 Stretch 5 6 1.40356 0.00000
10 Stretch 5 22 1.07965 -0.00000
11 Stretch 6 7 1.40710 0.00000
12 Stretch 6 12 1.33523 -0.00001
13 Stretch 7 8 1.49020 -0.00001
14 Stretch 8 9 1.22445 -0.00005
15 Stretch 8 10 1.47699 -0.00004
16 Stretch 10 11 1.40920 0.00002
17 Stretch 10 17 1.41519 0.00003
18 Stretch 11 12 1.37578 -0.00001
19 Stretch 11 13 1.44871 -0.00002
20 Stretch 13 14 1.26499 0.00002
21 Stretch 13 15 1.42558 0.00002
22 Stretch 15 16 1.39192 -0.00001
23 Stretch 15 23 1.08273 -0.00000
24 Stretch 16 17 1.38542 0.00002
25 Stretch 16 24 1.08777 -0.00001
26 Stretch 17 18 1.39025 0.00007
27 Stretch 18 25 0.96122 0.00002
28 Bend 1 2 3 119.50530 -0.00001
29 Bend 1 2 7 119.49867 -0.00000
30 Bend 2 1 19 107.52878 -0.00000
31 Bend 2 3 4 120.36295 -0.00000
32 Bend 2 3 20 119.25678 -0.00000
33 Bend 2 7 6 116.67552 0.00000
34 Bend 2 7 8 123.87211 -0.00000
35 Bend 3 2 7 120.99603 0.00001
36 Bend 3 4 5 120.50393 0.00000
37 Bend 3 4 21 119.51900 0.00000
38 Bend 4 3 20 120.38027 0.00001
39 Bend 4 5 6 118.95314 0.00000
40 Bend 4 5 22 122.64395 -0.00001
41 Bend 5 4 21 119.97706 -0.00000
42 Bend 5 6 7 122.50842 -0.00001
43 Bend 5 6 12 115.14209 0.00001
44 Bend 6 5 22 118.40290 0.00001
45 Bend 6 7 8 119.45237 -0.00000
46 Bend 6 12 11 121.94981 -0.00001
47 Bend 7 6 12 122.34949 -0.00000
48 Bend 7 8 9 121.29786 -0.00001
49 Bend 7 8 10 115.18140 0.00001
50 Bend 8 10 11 119.89428 0.00000
51 Bend 8 10 17 122.74354 0.00001
52 Bend 9 8 10 123.52074 -0.00000
53 Bend 10 11 12 121.17265 -0.00000
54 Bend 10 11 13 126.09902 0.00001
55 Bend 10 17 16 118.92641 0.00000
56 Bend 10 17 18 120.63894 0.00001
57 Bend 11 10 17 117.36217 -0.00001
58 Bend 11 13 14 123.03078 -0.00001
59 Bend 11 13 15 112.03414 0.00001
60 Bend 12 11 13 112.72833 -0.00000
61 Bend 13 15 16 123.02122 0.00000
62 Bend 13 15 23 116.90846 -0.00002
63 Bend 14 13 15 124.93508 -0.00001
64 Bend 15 16 17 122.55704 -0.00001
65 Bend 15 16 24 119.10922 0.00001
66 Bend 16 15 23 120.07032 0.00002
67 Bend 16 17 18 120.43465 -0.00001
68 Bend 17 16 24 118.33374 -0.00000
69 Bend 17 18 25 106.22694 0.00001
70 Torsion 1 2 3 4 -179.99581 0.00000
71 Torsion 1 2 3 20 0.00212 0.00000
72 Torsion 1 2 7 6 179.99144 -0.00000
73 Torsion 1 2 7 8 -0.01583 -0.00000
74 Torsion 2 3 4 5 0.00278 0.00000
75 Torsion 2 3 4 21 -179.99828 0.00000
76 Torsion 2 7 6 5 0.00637 0.00000
77 Torsion 2 7 6 12 -179.99291 0.00000
78 Torsion 2 7 8 9 0.00307 -0.00000
79 Torsion 2 7 8 10 -179.99608 -0.00000
80 Torsion 3 2 1 19 -0.03053 -0.00000
81 Torsion 3 2 7 6 -0.00575 -0.00000
82 Torsion 3 2 7 8 179.98697 -0.00000
83 Torsion 3 4 5 6 -0.00224 -0.00000
84 Torsion 3 4 5 22 179.99735 -0.00000
85 Torsion 4 3 2 7 0.00139 0.00000
86 Torsion 4 5 6 7 -0.00248 -0.00000
87 Torsion 4 5 6 12 179.99684 -0.00000
88 Torsion 5 4 3 20 -179.99513 0.00000
89 Torsion 5 6 7 8 -179.98670 0.00000
90 Torsion 5 6 12 11 179.98616 -0.00000
91 Torsion 6 5 4 21 179.99882 -0.00000
92 Torsion 6 7 8 9 179.99560 -0.00000
93 Torsion 6 7 8 10 -0.00355 -0.00000
94 Torsion 6 12 11 10 0.00401 0.00000
95 Torsion 6 12 11 13 -179.99497 0.00000
96 Torsion 7 2 1 19 179.97223 -0.00000
97 Torsion 7 2 3 20 179.99932 0.00000
98 Torsion 7 6 5 22 179.99791 -0.00000
99 Torsion 7 6 12 11 -0.01451 -0.00000
100 Torsion 7 8 10 11 -0.00607 -0.00000
101 Torsion 7 8 10 17 179.99570 -0.00000
102 Torsion 8 7 6 12 0.01402 0.00000
103 Torsion 8 10 11 12 0.00631 0.00000
104 Torsion 8 10 11 13 -179.99485 0.00000
105 Torsion 8 10 17 16 179.99449 -0.00000
106 Torsion 8 10 17 18 -0.00342 -0.00000
107 Torsion 9 8 10 11 179.99480 -0.00000
108 Torsion 9 8 10 17 -0.00343 -0.00000
109 Torsion 10 11 13 14 179.99871 -0.00000
110 Torsion 10 11 13 15 -0.00176 -0.00000
111 Torsion 10 17 16 15 0.00278 0.00000
112 Torsion 10 17 16 24 -179.99676 0.00000
113 Torsion 10 17 18 25 -179.96107 0.00000
114 Torsion 11 10 17 16 -0.00378 -0.00000
115 Torsion 11 10 17 18 179.99831 -0.00000
116 Torsion 11 13 15 16 0.00048 -0.00000
117 Torsion 11 13 15 23 179.99976 -0.00000
118 Torsion 12 6 5 22 -0.00276 -0.00000
119 Torsion 12 11 10 17 -179.99537 0.00000
120 Torsion 12 11 13 14 -0.00237 -0.00000
121 Torsion 12 11 13 15 179.99716 -0.00000
122 Torsion 13 11 10 17 0.00347 0.00000
123 Torsion 13 15 16 17 -0.00110 0.00000
124 Torsion 13 15 16 24 179.99844 0.00000
125 Torsion 14 13 15 16 180.00000 -0.00000
126 Torsion 14 13 15 23 -0.00072 -0.00000
127 Torsion 15 16 17 18 -179.99930 0.00000
128 Torsion 16 17 18 25 0.04104 0.00000
129 Torsion 17 16 15 23 179.99964 0.00000
130 Torsion 18 17 16 24 0.00115 0.00000
131 Torsion 20 3 4 21 0.00381 0.00000
132 Torsion 21 4 5 22 -0.00159 -0.00000
133 Torsion 23 15 16 24 -0.00082 0.00000
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -876.02832528 2.2D-07 0.00007 0.00001 0.00040 0.00174 2445.1
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.36510 0.00001
2 Stretch 1 19 0.96225 -0.00001
3 Stretch 2 3 1.39074 0.00000
4 Stretch 2 7 1.41630 -0.00002
5 Stretch 3 4 1.39675 -0.00002
6 Stretch 3 20 1.08405 0.00000
7 Stretch 4 5 1.37641 0.00000
8 Stretch 4 21 1.08227 -0.00000
9 Stretch 5 6 1.40356 0.00000
10 Stretch 5 22 1.07965 -0.00000
11 Stretch 6 7 1.40710 0.00000
12 Stretch 6 12 1.33523 -0.00001
13 Stretch 7 8 1.49020 -0.00001
14 Stretch 8 9 1.22445 -0.00005
15 Stretch 8 10 1.47699 -0.00004
16 Stretch 10 11 1.40920 0.00002
17 Stretch 10 17 1.41519 0.00003
18 Stretch 11 12 1.37578 -0.00001
19 Stretch 11 13 1.44871 -0.00002
20 Stretch 13 14 1.26499 0.00002
21 Stretch 13 15 1.42558 0.00002
22 Stretch 15 16 1.39192 -0.00001
23 Stretch 15 23 1.08273 -0.00000
24 Stretch 16 17 1.38542 0.00002
25 Stretch 16 24 1.08777 -0.00001
26 Stretch 17 18 1.39025 0.00007
27 Stretch 18 25 0.96122 0.00002
28 Bend 1 2 3 119.50530 -0.00001
29 Bend 1 2 7 119.49867 -0.00000
30 Bend 2 1 19 107.52878 -0.00000
31 Bend 2 3 4 120.36295 -0.00000
32 Bend 2 3 20 119.25678 -0.00000
33 Bend 2 7 6 116.67552 0.00000
34 Bend 2 7 8 123.87211 -0.00000
35 Bend 3 2 7 120.99603 0.00001
36 Bend 3 4 5 120.50393 0.00000
37 Bend 3 4 21 119.51900 0.00000
38 Bend 4 3 20 120.38027 0.00001
39 Bend 4 5 6 118.95314 0.00000
40 Bend 4 5 22 122.64395 -0.00001
41 Bend 5 4 21 119.97706 -0.00000
42 Bend 5 6 7 122.50842 -0.00001
43 Bend 5 6 12 115.14209 0.00001
44 Bend 6 5 22 118.40290 0.00001
45 Bend 6 7 8 119.45237 -0.00000
46 Bend 6 12 11 121.94981 -0.00001
47 Bend 7 6 12 122.34949 -0.00000
48 Bend 7 8 9 121.29786 -0.00001
49 Bend 7 8 10 115.18140 0.00001
50 Bend 8 10 11 119.89428 0.00000
51 Bend 8 10 17 122.74354 0.00001
52 Bend 9 8 10 123.52074 -0.00000
53 Bend 10 11 12 121.17265 -0.00000
54 Bend 10 11 13 126.09902 0.00001
55 Bend 10 17 16 118.92641 0.00000
56 Bend 10 17 18 120.63894 0.00001
57 Bend 11 10 17 117.36217 -0.00001
58 Bend 11 13 14 123.03078 -0.00001
59 Bend 11 13 15 112.03414 0.00001
60 Bend 12 11 13 112.72833 -0.00000
61 Bend 13 15 16 123.02122 0.00000
62 Bend 13 15 23 116.90846 -0.00002
63 Bend 14 13 15 124.93508 -0.00001
64 Bend 15 16 17 122.55704 -0.00001
65 Bend 15 16 24 119.10922 0.00001
66 Bend 16 15 23 120.07032 0.00002
67 Bend 16 17 18 120.43465 -0.00001
68 Bend 17 16 24 118.33374 -0.00000
69 Bend 17 18 25 106.22694 0.00001
70 Torsion 1 2 3 4 -179.99581 0.00000
71 Torsion 1 2 3 20 0.00212 0.00000
72 Torsion 1 2 7 6 179.99144 -0.00000
73 Torsion 1 2 7 8 -0.01583 -0.00000
74 Torsion 2 3 4 5 0.00278 0.00000
75 Torsion 2 3 4 21 -179.99828 0.00000
76 Torsion 2 7 6 5 0.00637 0.00000
77 Torsion 2 7 6 12 -179.99291 0.00000
78 Torsion 2 7 8 9 0.00307 -0.00000
79 Torsion 2 7 8 10 -179.99608 -0.00000
80 Torsion 3 2 1 19 -0.03053 -0.00000
81 Torsion 3 2 7 6 -0.00575 -0.00000
82 Torsion 3 2 7 8 179.98697 -0.00000
83 Torsion 3 4 5 6 -0.00224 -0.00000
84 Torsion 3 4 5 22 179.99735 -0.00000
85 Torsion 4 3 2 7 0.00139 0.00000
86 Torsion 4 5 6 7 -0.00248 -0.00000
87 Torsion 4 5 6 12 179.99684 -0.00000
88 Torsion 5 4 3 20 -179.99513 0.00000
89 Torsion 5 6 7 8 -179.98670 0.00000
90 Torsion 5 6 12 11 179.98616 -0.00000
91 Torsion 6 5 4 21 179.99882 -0.00000
92 Torsion 6 7 8 9 179.99560 -0.00000
93 Torsion 6 7 8 10 -0.00355 -0.00000
94 Torsion 6 12 11 10 0.00401 0.00000
95 Torsion 6 12 11 13 -179.99497 0.00000
96 Torsion 7 2 1 19 179.97223 -0.00000
97 Torsion 7 2 3 20 179.99932 0.00000
98 Torsion 7 6 5 22 179.99791 -0.00000
99 Torsion 7 6 12 11 -0.01451 -0.00000
100 Torsion 7 8 10 11 -0.00607 -0.00000
101 Torsion 7 8 10 17 179.99570 -0.00000
102 Torsion 8 7 6 12 0.01402 0.00000
103 Torsion 8 10 11 12 0.00631 0.00000
104 Torsion 8 10 11 13 -179.99485 0.00000
105 Torsion 8 10 17 16 179.99449 -0.00000
106 Torsion 8 10 17 18 -0.00342 -0.00000
107 Torsion 9 8 10 11 179.99480 -0.00000
108 Torsion 9 8 10 17 -0.00343 -0.00000
109 Torsion 10 11 13 14 179.99871 -0.00000
110 Torsion 10 11 13 15 -0.00176 -0.00000
111 Torsion 10 17 16 15 0.00278 0.00000
112 Torsion 10 17 16 24 -179.99676 0.00000
113 Torsion 10 17 18 25 -179.96107 0.00000
114 Torsion 11 10 17 16 -0.00378 -0.00000
115 Torsion 11 10 17 18 179.99831 -0.00000
116 Torsion 11 13 15 16 0.00048 -0.00000
117 Torsion 11 13 15 23 179.99976 -0.00000
118 Torsion 12 6 5 22 -0.00276 -0.00000
119 Torsion 12 11 10 17 -179.99537 0.00000
120 Torsion 12 11 13 14 -0.00237 -0.00000
121 Torsion 12 11 13 15 179.99716 -0.00000
122 Torsion 13 11 10 17 0.00347 0.00000
123 Torsion 13 15 16 17 -0.00110 0.00000
124 Torsion 13 15 16 24 179.99844 0.00000
125 Torsion 14 13 15 16 180.00000 -0.00000
126 Torsion 14 13 15 23 -0.00072 -0.00000
127 Torsion 15 16 17 18 -179.99930 0.00000
128 Torsion 16 17 18 25 0.04104 0.00000
129 Torsion 17 16 15 23 179.99964 0.00000
130 Torsion 18 17 16 24 0.00115 0.00000
131 Torsion 20 3 4 21 0.00381 0.00000
132 Torsion 21 4 5 22 -0.00159 -0.00000
133 Torsion 23 15 16 24 -0.00082 0.00000
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -2.45362485 2.72922154 -0.00032549
2 C 6.0000 -1.09180228 2.63474971 -0.00012898
3 C 6.0000 -0.32473529 3.79482088 -0.00000622
4 C 6.0000 1.06996055 3.71902600 0.00010707
5 C 6.0000 1.70324198 2.49694986 0.00004125
6 C 6.0000 0.92542859 1.32861968 -0.00009337
7 C 6.0000 -0.48139333 1.35674211 -0.00011261
8 C 6.0000 -1.23991228 0.07403185 0.00004231
9 O 8.0000 -2.46427078 0.05906634 0.00011089
10 C 6.0000 -0.40926976 -1.14725634 0.00012432
11 C 6.0000 0.99591124 -1.04094020 -0.00007458
12 O 8.0000 1.61720108 0.18656089 -0.00021626
13 C 6.0000 1.93534508 -2.14376554 -0.00013039
14 O 8.0000 3.18981677 -1.98094941 -0.00033637
15 C 6.0000 1.27620280 -3.40780634 0.00008342
16 C 6.0000 -0.10935398 -3.54076006 0.00030680
17 C 6.0000 -0.96303245 -2.44960105 0.00036173
18 O 8.0000 -2.34105492 -2.63355485 0.00060209
19 H 1.0000 -2.67924469 3.66464728 0.00014005
20 H 1.0000 -0.82142493 4.75839408 -0.00003358
21 H 1.0000 1.65352624 4.63048133 0.00023016
22 H 1.0000 2.77836332 2.39814677 0.00008247
23 H 1.0000 1.90573913 -4.28870903 0.00005414
24 H 1.0000 -0.54532861 -4.53733532 0.00043675
25 H 1.0000 -2.48517967 -3.58390935 0.00136099
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 1253.2733481384
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1690651133 -0.0503895199 0.0076994978
Final and change from initial internal coordinates
--------------------------------------------------
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Change
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.36510 0.01255
2 Stretch 1 19 0.96225 -0.00078
3 Stretch 2 3 1.39074 -0.00088
4 Stretch 2 7 1.41630 -0.00098
5 Stretch 3 4 1.39675 0.00620
6 Stretch 3 20 1.08405 0.00123
7 Stretch 4 5 1.37641 -0.00563
8 Stretch 4 21 1.08227 0.00131
9 Stretch 5 6 1.40356 0.01365
10 Stretch 5 22 1.07965 0.00064
11 Stretch 6 7 1.40710 0.00522
12 Stretch 6 12 1.33523 -0.03030
13 Stretch 7 8 1.49020 0.00796
14 Stretch 8 9 1.22445 0.00874
15 Stretch 8 10 1.47699 -0.01420
16 Stretch 10 11 1.40920 0.02117
17 Stretch 10 17 1.41519 -0.00776
18 Stretch 11 12 1.37578 0.03659
19 Stretch 11 13 1.44871 -0.01953
20 Stretch 13 14 1.26499 0.02158
21 Stretch 13 15 1.42558 -0.01280
22 Stretch 15 16 1.39192 0.02540
23 Stretch 15 23 1.08273 0.00230
24 Stretch 16 17 1.38542 -0.02426
25 Stretch 16 24 1.08777 0.00370
26 Stretch 17 18 1.39025 0.04717
27 Stretch 18 25 0.96122 -0.00298
28 Bend 1 2 3 119.50530 -1.31806
29 Bend 1 2 7 119.49867 0.60416
30 Bend 2 1 19 107.52878 -1.46849
31 Bend 2 3 4 120.36295 -0.31928
32 Bend 2 3 20 119.25678 0.09346
33 Bend 2 7 6 116.67552 -0.00554
34 Bend 2 7 8 123.87211 0.45458
35 Bend 3 2 7 120.99603 0.71390
36 Bend 3 4 5 120.50393 -0.20754
37 Bend 3 4 21 119.51900 0.02366
38 Bend 4 3 20 120.38027 0.22582
39 Bend 4 5 6 118.95314 0.76338
40 Bend 4 5 22 122.64395 0.07906
41 Bend 5 4 21 119.97706 0.18388
42 Bend 5 6 7 122.50842 -0.94492
43 Bend 5 6 12 115.14209 0.35189
44 Bend 6 5 22 118.40290 -0.84243
45 Bend 6 7 8 119.45237 -0.44904
46 Bend 6 12 11 121.94981 0.65511
47 Bend 7 6 12 122.34949 0.59303
48 Bend 7 8 9 121.29786 -1.92566
49 Bend 7 8 10 115.18140 0.85151
50 Bend 8 10 11 119.89428 -0.08618
51 Bend 8 10 17 122.74354 -0.22015
52 Bend 9 8 10 123.52074 1.07414
53 Bend 10 11 12 121.17265 -1.56442
54 Bend 10 11 13 126.09902 2.14176
55 Bend 10 17 16 118.92641 -2.01176
56 Bend 10 17 18 120.63894 1.53567
57 Bend 11 10 17 117.36217 0.30634
58 Bend 11 13 14 123.03078 1.29778
59 Bend 11 13 15 112.03414 -2.96416
60 Bend 12 11 13 112.72833 -0.57734
61 Bend 13 15 16 123.02122 1.45550
62 Bend 13 15 23 116.90846 0.03058
63 Bend 14 13 15 124.93508 1.66638
64 Bend 15 16 17 122.55704 1.07232
65 Bend 15 16 24 119.10922 -1.15063
66 Bend 16 15 23 120.07032 -1.48607
67 Bend 16 17 18 120.43465 0.47609
68 Bend 17 16 24 118.33374 0.07831
69 Bend 17 18 25 106.22694 -3.14998
70 Torsion 1 2 3 4 -179.99581 -0.00327
71 Torsion 1 2 3 20 0.00212 -0.00362
72 Torsion 1 2 7 6 179.99144 0.00596
73 Torsion 1 2 7 8 -0.01583 0.00957
74 Torsion 2 3 4 5 0.00278 -0.00163
75 Torsion 2 3 4 21 -179.99828 -0.00112
76 Torsion 2 7 6 5 0.00637 -0.00437
77 Torsion 2 7 6 12 -179.99291 -0.00529
78 Torsion 2 7 8 9 0.00307 0.00199
79 Torsion 2 7 8 10 -179.99608 0.00048
80 Torsion 3 2 1 19 -0.03053 0.01223
81 Torsion 3 2 7 6 -0.00575 0.00511
82 Torsion 3 2 7 8 179.98697 0.00872
83 Torsion 3 4 5 6 -0.00224 0.00254
84 Torsion 3 4 5 22 179.99735 0.00214
85 Torsion 4 3 2 7 0.00139 -0.00235
86 Torsion 4 5 6 7 -0.00248 0.00057
87 Torsion 4 5 6 12 179.99684 0.00143
88 Torsion 5 4 3 20 -179.99513 -0.00128
89 Torsion 5 6 7 8 -179.98670 -0.00792
90 Torsion 5 6 12 11 179.98616 0.00717
91 Torsion 6 5 4 21 179.99882 0.00202
92 Torsion 6 7 8 9 179.99560 0.00575
93 Torsion 6 7 8 10 -0.00355 0.00424
94 Torsion 6 12 11 10 0.00401 -0.00234
95 Torsion 6 12 11 13 -179.99497 -0.00206
96 Torsion 7 2 1 19 179.97223 0.01132
97 Torsion 7 2 3 20 179.99932 -0.00270
98 Torsion 7 6 5 22 179.99791 0.00095
99 Torsion 7 6 12 11 -0.01451 0.00801
100 Torsion 7 8 10 11 -0.00607 0.00117
101 Torsion 7 8 10 17 179.99570 0.00278
102 Torsion 8 7 6 12 0.01402 -0.00884
103 Torsion 8 10 11 12 0.00631 -0.00221
104 Torsion 8 10 11 13 -179.99485 -0.00256
105 Torsion 8 10 17 16 179.99449 0.00234
106 Torsion 8 10 17 18 -0.00342 0.00135
107 Torsion 9 8 10 11 179.99480 -0.00030
108 Torsion 9 8 10 17 -0.00343 0.00131
109 Torsion 10 11 13 14 179.99871 0.00163
110 Torsion 10 11 13 15 -0.00176 0.00141
111 Torsion 10 17 16 15 0.00278 -0.00086
112 Torsion 10 17 16 24 -179.99676 -0.00213
113 Torsion 10 17 18 25 -179.96107 -0.00702
114 Torsion 11 10 17 16 -0.00378 0.00391
115 Torsion 11 10 17 18 179.99831 0.00292
116 Torsion 11 13 15 16 0.00048 0.00180
117 Torsion 11 13 15 23 179.99976 0.00120
118 Torsion 12 6 5 22 -0.00276 0.00182
119 Torsion 12 11 10 17 -179.99537 -0.00373
120 Torsion 12 11 13 14 -0.00237 0.00130
121 Torsion 12 11 13 15 179.99716 0.00108
122 Torsion 13 11 10 17 0.00347 -0.00408
123 Torsion 13 15 16 17 -0.00110 -0.00214
124 Torsion 13 15 16 24 179.99844 -0.00083
125 Torsion 14 13 15 16 180.00000 0.00158
126 Torsion 14 13 15 23 -0.00072 0.00097
127 Torsion 15 16 17 18 -179.99930 0.00016
128 Torsion 16 17 18 25 0.04104 -0.00795
129 Torsion 17 16 15 23 179.99964 -0.00151
130 Torsion 18 17 16 24 0.00115 -0.00111
131 Torsion 20 3 4 21 0.00381 -0.00076
132 Torsion 21 4 5 22 -0.00159 0.00162
133 Torsion 23 15 16 24 -0.00082 -0.00021
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 O | 2.57966 | 1.36510
3 C | 2 C | 2.62812 | 1.39074
4 C | 3 C | 2.63948 | 1.39675
5 C | 4 C | 2.60105 | 1.37641
6 C | 5 C | 2.65235 | 1.40356
7 C | 2 C | 2.67642 | 1.41630
7 C | 6 C | 2.65904 | 1.40710
8 C | 7 C | 2.81607 | 1.49020
9 O | 8 C | 2.31387 | 1.22445
10 C | 8 C | 2.79111 | 1.47699
11 C | 10 C | 2.66300 | 1.40920
12 O | 6 C | 2.52322 | 1.33523
12 O | 11 C | 2.59984 | 1.37578
13 C | 11 C | 2.73766 | 1.44871
14 O | 13 C | 2.39049 | 1.26499
15 C | 13 C | 2.69395 | 1.42558
16 C | 15 C | 2.63035 | 1.39192
17 C | 10 C | 2.67432 | 1.41519
17 C | 16 C | 2.61807 | 1.38542
18 O | 17 C | 2.62718 | 1.39025
19 H | 1 O | 1.81839 | 0.96225
20 H | 3 C | 2.04857 | 1.08405
21 H | 4 C | 2.04519 | 1.08227
22 H | 5 C | 2.04025 | 1.07965
23 H | 15 C | 2.04606 | 1.08273
24 H | 16 C | 2.05558 | 1.08777
25 H | 18 O | 1.81644 | 0.96122
------------------------------------------------------------------------------
number of included internuclear distances: 27
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 O | 19 H | 107.53
1 O | 2 C | 3 C | 119.51
1 O | 2 C | 7 C | 119.50
3 C | 2 C | 7 C | 121.00
2 C | 3 C | 4 C | 120.36
2 C | 3 C | 20 H | 119.26
4 C | 3 C | 20 H | 120.38
3 C | 4 C | 5 C | 120.50
3 C | 4 C | 21 H | 119.52
5 C | 4 C | 21 H | 119.98
4 C | 5 C | 6 C | 118.95
4 C | 5 C | 22 H | 122.64
6 C | 5 C | 22 H | 118.40
5 C | 6 C | 7 C | 122.51
5 C | 6 C | 12 O | 115.14
7 C | 6 C | 12 O | 122.35
2 C | 7 C | 6 C | 116.68
2 C | 7 C | 8 C | 123.87
6 C | 7 C | 8 C | 119.45
7 C | 8 C | 9 O | 121.30
7 C | 8 C | 10 C | 115.18
9 O | 8 C | 10 C | 123.52
8 C | 10 C | 11 C | 119.89
8 C | 10 C | 17 C | 122.74
11 C | 10 C | 17 C | 117.36
10 C | 11 C | 12 O | 121.17
10 C | 11 C | 13 C | 126.10
12 O | 11 C | 13 C | 112.73
6 C | 12 O | 11 C | 121.95
11 C | 13 C | 14 O | 123.03
11 C | 13 C | 15 C | 112.03
14 O | 13 C | 15 C | 124.94
13 C | 15 C | 16 C | 123.02
13 C | 15 C | 23 H | 116.91
16 C | 15 C | 23 H | 120.07
15 C | 16 C | 17 C | 122.56
15 C | 16 C | 24 H | 119.11
17 C | 16 C | 24 H | 118.33
10 C | 17 C | 16 C | 118.93
10 C | 17 C | 18 O | 120.64
16 C | 17 C | 18 O | 120.43
17 C | 18 O | 25 H | 106.23
------------------------------------------------------------------------------
number of included internuclear angles: 42
==============================================================================
Task times cpu: 2353.2s wall: 2444.0s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 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
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 25
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
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: 556
number of shells: 240
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 21.0 434
C 0.70 49 21.0 434
H 0.35 45 22.0 434
Grid pruning is: on
Number of quadrature shells: 1197
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 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89223E-08
Largest S eigenvalue : 9.05175E-06
!! The overlap matrix has 11 vectors deemed linearly dependent with
eigenvalues:
5.89D-08 1.97D-07 2.67D-07 3.17D-07 1.14D-06 1.18D-06 2.41D-06 3.17D-06
3.72D-06 4.31D-06 9.05D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Time after variat. SCF: 2447.7
Time prior to 1st pass: 2447.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.08 62080388
Stack Space remaining (MW): 62.26 62255468
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -876.0283260156 -2.13D+03 1.31D-06 5.85D-08 2467.4
d= 0,ls=0.0,diis 2 -876.0283259912 2.44D-08 9.19D-07 2.62D-07 2486.9
Total DFT energy = -876.028325991171
One electron energy = -3701.484271303518
Coulomb energy = 1688.739308840777
Exchange-Corr. energy = -116.556711666782
Nuclear repulsion energy = 1253.273348138351
Numeric. integr. density = 125.999981517404
Total iterative time = 39.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.906098D+01
MO Center= -2.5D+00, 2.7D+00, -3.3D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551327 1 O s 2 0.469583 1 O s
38 -0.026069 2 C px
Vector 2 Occ=2.000000D+00 E=-1.906071D+01
MO Center= 1.6D+00, 1.9D-01, -2.2D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.551332 12 O s 299 0.469479 12 O s
307 -0.029982 12 O s 199 0.025792 8 C s
Vector 3 Occ=2.000000D+00 E=-1.901791D+01
MO Center= -2.3D+00, -2.6D+00, 6.0D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
460 0.551334 18 O s 461 0.469586 18 O s
443 -0.026649 17 C px
Vector 4 Occ=2.000000D+00 E=-1.896228D+01
MO Center= -2.5D+00, 5.9D-02, 1.1D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.551307 9 O s 218 0.469576 9 O s
200 -0.034455 8 C px
Vector 5 Occ=2.000000D+00 E=-1.889301D+01
MO Center= 3.2D+00, -2.0D+00, -3.4D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 0.551333 14 O s 353 0.469608 14 O s
335 0.027053 13 C px
Vector 6 Occ=2.000000D+00 E=-1.014815D+01
MO Center= -1.1D+00, 2.6D+00, -1.3D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.563031 2 C s 29 0.462939 2 C s
Vector 7 Occ=2.000000D+00 E=-1.013933D+01
MO Center= 9.3D-01, 1.3D+00, -9.3D-05, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.563003 6 C s 137 0.462876 6 C s
145 -0.028637 6 C s 141 0.025406 6 C s
Vector 8 Occ=2.000000D+00 E=-1.013106D+01
MO Center= -1.2D+00, 7.4D-02, 4.2D-05, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.563086 8 C s 191 0.462745 8 C s
195 0.026271 8 C s
Vector 9 Occ=2.000000D+00 E=-1.009405D+01
MO Center= 1.0D+00, -1.0D+00, -7.5D-05, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.562986 11 C s 272 0.462912 11 C s
280 -0.033332 11 C s 276 0.025174 11 C s
Vector 10 Occ=2.000000D+00 E=-1.008946D+01
MO Center= -9.6D-01, -2.4D+00, 3.6D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
433 0.563008 17 C s 434 0.462903 17 C s
438 0.025122 17 C s
Vector 11 Occ=2.000000D+00 E=-1.008799D+01
MO Center= 1.1D+00, 3.7D+00, 1.1D-04, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.562670 4 C s 83 0.462920 4 C s
Vector 12 Occ=2.000000D+00 E=-1.007555D+01
MO Center= -3.2D-01, 3.8D+00, -6.2D-06, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.562493 3 C s 56 0.462720 3 C s
176 -0.028879 7 C s 257 0.026731 10 C s
Vector 13 Occ=2.000000D+00 E=-1.007529D+01
MO Center= -4.8D-01, 1.4D+00, -1.1D-04, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.562664 7 C s 164 0.462708 7 C s
95 0.035340 4 C s 172 -0.032998 7 C s
168 0.026706 7 C s
Vector 14 Occ=2.000000D+00 E=-1.006840D+01
MO Center= 1.7D+00, 2.5D+00, 4.1D-05, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.562782 5 C s 110 0.462936 5 C s
Vector 15 Occ=2.000000D+00 E=-1.006663D+01
MO Center= 1.9D+00, -2.1D+00, -1.3D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.563023 13 C s 326 0.462892 13 C s
286 -0.027917 11 C py
Vector 16 Occ=2.000000D+00 E=-1.005142D+01
MO Center= -4.1D-01, -1.1D+00, 1.2D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.562901 10 C s 245 0.462882 10 C s
253 -0.026912 10 C s 249 0.026489 10 C s
Vector 17 Occ=2.000000D+00 E=-1.003681D+01
MO Center= -1.1D-01, -3.5D+00, 3.1D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.562792 16 C s 407 0.462973 16 C s
176 0.028432 7 C s 257 -0.027314 10 C s
Vector 18 Occ=2.000000D+00 E=-1.001939D+01
MO Center= 1.3D+00, -3.4D+00, 8.3D-05, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
379 0.562792 15 C s 380 0.463041 15 C s
Vector 19 Occ=2.000000D+00 E=-9.861971D-01
MO Center= 1.4D+00, 2.5D-01, -1.7D-04, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 0.489513 12 O s 307 0.451916 12 O s
141 0.176181 6 C s 299 -0.172625 12 O s
276 0.137661 11 C s 298 -0.107995 12 O s
174 -0.106563 7 C py 311 0.100915 12 O s
147 0.096920 6 C py 255 0.093944 10 C py
Vector 20 Occ=2.000000D+00 E=-9.735519D-01
MO Center= -2.2D+00, 2.8D+00, -2.2D-04, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.502952 1 O s 10 0.419877 1 O s
2 -0.175522 1 O s 33 0.175767 2 C s
38 0.125592 2 C px 145 0.113468 6 C s
1 -0.109772 1 O s 173 -0.103117 7 C px
487 0.089917 19 H s 172 -0.074760 7 C s
Vector 21 Occ=2.000000D+00 E=-9.241527D-01
MO Center= -2.1D+00, -2.6D+00, 6.5D-04, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
465 0.496641 18 O s 469 0.418670 18 O s
461 -0.173421 18 O s 438 0.162879 17 C s
443 0.132450 17 C px 280 0.124266 11 C s
254 -0.118944 10 C px 460 -0.108475 18 O s
547 0.091115 25 H s 222 0.090194 9 O s
Vector 22 Occ=2.000000D+00 E=-8.977347D-01
MO Center= -2.1D+00, -3.2D-02, 1.1D-04, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.463736 9 O s 226 0.378170 9 O s
195 0.260088 8 C s 218 -0.162767 9 O s
465 -0.110821 18 O s 223 0.109245 9 O px
217 -0.101869 9 O s 191 -0.099701 8 C s
196 -0.093240 8 C px 200 0.088698 8 C px
Vector 23 Occ=2.000000D+00 E=-8.192543D-01
MO Center= 2.7D+00, -2.0D+00, -2.6D-04, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 0.458041 14 O s 361 0.377223 14 O s
330 0.269703 13 C s 353 -0.161072 14 O s
326 -0.103575 13 C s 358 -0.101766 14 O px
352 -0.100845 14 O s 331 0.080794 13 C px
335 -0.080805 13 C px 253 0.073326 10 C s
Vector 24 Occ=2.000000D+00 E=-7.592979D-01
MO Center= 3.7D-01, 2.5D+00, -2.8D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.226000 4 C s 114 0.206403 5 C s
60 0.203429 3 C s 141 0.179985 6 C s
168 0.180065 7 C s 33 0.170833 2 C s
172 0.135334 7 C s 118 0.120714 5 C s
64 0.116397 3 C s 307 -0.103366 12 O s
Vector 25 Occ=2.000000D+00 E=-7.074317D-01
MO Center= 1.1D-01, -1.7D+00, 1.2D-04, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.257447 10 C s 438 0.192715 17 C s
276 0.191254 11 C s 411 0.187489 16 C s
280 0.143729 11 C s 253 0.142223 10 C s
384 0.141823 15 C s 357 -0.120505 14 O s
361 -0.115210 14 O s 465 -0.102665 18 O s
Vector 26 Occ=2.000000D+00 E=-6.691775D-01
MO Center= 9.9D-02, 1.9D+00, -1.5D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.294447 7 C s 87 -0.245965 4 C s
60 -0.154894 3 C s 172 0.155281 7 C s
95 -0.133616 4 C s 141 0.130411 6 C s
114 -0.124144 5 C s 164 -0.113245 7 C s
222 -0.104297 9 O s 91 -0.102363 4 C s
Vector 27 Occ=2.000000D+00 E=-6.547771D-01
MO Center= 4.2D-01, 1.3D+00, -1.4D-05, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.225188 3 C s 141 -0.222728 6 C s
114 -0.216495 5 C s 33 0.190482 2 C s
411 -0.143017 16 C s 145 -0.135093 6 C s
276 0.129480 11 C s 305 -0.121131 12 O py
118 -0.104573 5 C s 384 -0.103021 15 C s
Vector 28 Occ=2.000000D+00 E=-6.247941D-01
MO Center= 9.5D-02, -8.6D-01, 9.6D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 -0.232379 16 C s 249 0.227809 10 C s
384 -0.209249 15 C s 33 -0.157778 2 C s
415 -0.137676 16 C s 114 0.123926 5 C s
276 0.117451 11 C s 87 0.115997 4 C s
253 0.113862 10 C s 195 0.103743 8 C s
Vector 29 Occ=2.000000D+00 E=-5.817479D-01
MO Center= 3.7D-01, -6.2D-01, 6.4D-05, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
438 0.216989 17 C s 276 -0.196296 11 C s
60 0.152602 3 C s 330 -0.152523 13 C s
384 -0.141679 15 C s 357 0.139163 14 O s
361 0.133029 14 O s 249 0.125052 10 C s
305 0.122473 12 O py 172 -0.116266 7 C s
Vector 30 Occ=2.000000D+00 E=-5.438278D-01
MO Center= -2.5D-01, 9.8D-01, 5.7D-06, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.201166 2 C s 114 0.152499 5 C s
384 -0.150306 15 C s 195 -0.146107 8 C s
438 0.139209 17 C s 95 0.124114 4 C s
60 -0.111126 3 C s 118 0.110575 5 C s
170 0.107497 7 C py 87 -0.105271 4 C s
Vector 31 Occ=2.000000D+00 E=-5.349171D-01
MO Center= 3.3D-01, 2.2D-01, 5.4D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.183742 4 C s 411 0.178504 16 C s
141 -0.151366 6 C s 330 -0.136271 13 C s
60 -0.117460 3 C s 168 0.114495 7 C s
257 0.114053 10 C s 91 0.112269 4 C s
176 -0.111577 7 C s 68 0.099481 3 C s
Vector 32 Occ=2.000000D+00 E=-5.045791D-01
MO Center= -4.2D-01, 9.0D-01, -5.6D-05, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.147151 1 O px 173 -0.146423 7 C px
384 0.143975 15 C s 8 -0.125369 1 O py
195 0.122105 8 C s 69 -0.113742 3 C px
11 0.112311 1 O px 169 -0.110203 7 C px
33 0.109574 2 C s 68 -0.109119 3 C s
Vector 33 Occ=2.000000D+00 E=-4.743173D-01
MO Center= -1.2D-01, -3.2D-01, 1.8D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 0.156082 16 C s 114 0.150581 5 C s
438 -0.144034 17 C s 415 0.136339 16 C s
87 -0.132333 4 C s 330 -0.127211 13 C s
195 0.110446 8 C s 467 -0.109152 18 O py
338 -0.106551 13 C s 251 0.101252 10 C py
Vector 34 Occ=2.000000D+00 E=-4.558589D-01
MO Center= -3.4D-01, -7.6D-01, 1.7D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 0.200249 10 C px 384 -0.148668 15 C s
145 0.142730 6 C s 257 0.131886 10 C s
467 -0.131071 18 O py 250 0.127676 10 C px
415 0.128311 16 C s 176 -0.122364 7 C s
151 0.121517 6 C py 305 0.121915 12 O py
Vector 35 Occ=2.000000D+00 E=-4.345157D-01
MO Center= 1.6D-01, 2.2D-01, 2.2D-05, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.162126 8 C s 330 0.146344 13 C s
286 0.130826 11 C py 249 -0.129902 10 C s
176 -0.126301 7 C s 257 0.119801 10 C s
197 0.106225 8 C py 170 -0.101861 7 C py
222 -0.099371 9 O s 277 0.097666 11 C px
Vector 36 Occ=2.000000D+00 E=-4.095504D-01
MO Center= -8.3D-01, 1.1D+00, 3.2D-05, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.153848 4 C s 7 0.152236 1 O px
34 -0.151544 2 C px 141 0.151727 6 C s
169 0.122986 7 C px 11 0.108353 1 O px
69 -0.107385 3 C px 30 -0.105275 2 C px
3 0.103786 1 O px 303 -0.103871 12 O s
Vector 37 Occ=2.000000D+00 E=-3.988500D-01
MO Center= 4.3D-01, 2.1D+00, -5.8D-06, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.211643 4 C s 88 -0.173288 4 C px
61 0.139703 3 C px 10 0.130490 1 O s
143 0.129754 6 C py 84 -0.123606 4 C px
116 -0.124203 5 C py 149 -0.115555 6 C s
8 -0.107890 1 O py 43 -0.107773 2 C py
Vector 38 Occ=2.000000D+00 E=-3.790337D-01
MO Center= 1.5D-01, 1.0D+00, 3.5D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.149702 13 C s 62 -0.130375 3 C py
195 0.127383 8 C s 35 0.116225 2 C py
498 -0.110551 20 H s 115 -0.103070 5 C px
168 -0.099389 7 C s 89 -0.096777 4 C py
518 -0.095435 22 H s 7 0.093445 1 O px
Vector 39 Occ=2.000000D+00 E=-3.632471D-01
MO Center= -2.9D-01, 1.2D-01, 1.4D-04, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.151190 10 C px 466 0.135790 18 O px
277 -0.126511 11 C px 197 0.107737 8 C py
276 0.104227 11 C s 246 0.103020 10 C px
470 0.102572 18 O px 95 0.100149 4 C s
169 -0.100645 7 C px 439 -0.099950 17 C px
Vector 40 Occ=2.000000D+00 E=-3.579348D-01
MO Center= 1.8D-01, -1.1D+00, 1.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
413 0.153511 16 C py 538 -0.135209 24 H s
438 0.134149 17 C s 280 -0.126984 11 C s
332 -0.113223 13 C py 305 -0.111855 12 O py
409 0.108097 16 C py 278 0.105664 11 C py
439 0.104638 17 C px 467 -0.100935 18 O py
Vector 41 Occ=2.000000D+00 E=-3.485871D-01
MO Center= 5.4D-01, 8.0D-01, -1.4D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.247455 12 O pz 310 0.213564 12 O pz
302 0.168022 12 O pz 144 0.165009 6 C pz
179 -0.123983 7 C pz 171 0.111224 7 C pz
140 0.108140 6 C pz 279 0.106042 11 C pz
36 0.100264 2 C pz 9 0.093982 1 O pz
Vector 42 Occ=2.000000D+00 E=-3.375432D-01
MO Center= 7.3D-02, -1.3D+00, 1.4D-04, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 0.165360 15 C px 412 -0.152926 16 C px
469 -0.148038 18 O s 197 -0.125666 8 C py
95 -0.123329 4 C s 381 0.117584 15 C px
465 -0.114327 18 O s 467 -0.113489 18 O py
170 0.110177 7 C py 408 -0.109710 16 C px
Vector 43 Occ=2.000000D+00 E=-3.157367D-01
MO Center= -2.1D-01, 1.3D+00, -3.1D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.224577 4 C s 10 0.180514 1 O s
8 -0.161028 1 O py 115 0.134625 5 C px
43 -0.133955 2 C py 6 0.118919 1 O s
12 -0.116049 1 O py 4 -0.112959 1 O py
7 -0.111799 1 O px 143 -0.111751 6 C py
Vector 44 Occ=2.000000D+00 E=-3.122507D-01
MO Center= -9.7D-01, 2.0D+00, 3.3D-05, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.274871 1 O pz 13 0.237962 1 O pz
5 0.187538 1 O pz 36 0.187625 2 C pz
306 -0.175233 12 O pz 310 -0.151636 12 O pz
32 0.122474 2 C pz 302 -0.118745 12 O pz
40 0.106957 2 C pz 63 0.094210 3 C pz
Vector 45 Occ=2.000000D+00 E=-2.984069D-01
MO Center= 3.9D-01, -2.3D-01, 1.4D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
413 0.136250 16 C py 89 0.130247 4 C py
116 -0.125755 5 C py 538 -0.121442 24 H s
95 -0.116239 4 C s 385 -0.097464 15 C px
409 0.097714 16 C py 440 -0.094359 17 C py
498 -0.092338 20 H s 85 0.091263 4 C py
Vector 46 Occ=2.000000D+00 E=-2.933260D-01
MO Center= -1.4D+00, 6.8D-01, 3.2D-05, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -0.291450 9 O s 223 0.272611 9 O px
196 -0.199893 8 C px 219 0.194710 9 O px
222 -0.184410 9 O s 227 0.177043 9 O px
304 -0.149769 12 O px 200 -0.140003 8 C px
192 -0.137322 8 C px 308 -0.124507 12 O px
Vector 47 Occ=2.000000D+00 E=-2.858907D-01
MO Center= 2.9D-01, 3.2D-01, 3.1D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.131497 4 C s 115 -0.128678 5 C px
251 0.128390 10 C py 386 0.120761 15 C py
498 0.109879 20 H s 205 -0.103043 8 C py
528 -0.103407 23 H s 62 0.102382 3 C py
518 -0.102511 22 H s 88 0.101287 4 C px
Vector 48 Occ=2.000000D+00 E=-2.810048D-01
MO Center= -1.0D+00, -1.3D+00, 2.0D-04, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
468 0.209290 18 O pz 472 0.183732 18 O pz
441 0.168744 17 C pz 464 0.143270 18 O pz
198 0.139553 8 C pz 225 0.140021 9 O pz
252 0.123226 10 C pz 229 0.121014 9 O pz
306 -0.113166 12 O pz 437 0.109441 17 C pz
Vector 49 Occ=2.000000D+00 E=-2.717219D-01
MO Center= -8.0D-01, 1.3D+00, -2.5D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.183651 1 O py 10 -0.182273 1 O s
7 0.153331 1 O px 12 0.135623 1 O py
11 0.130959 1 O px 61 0.131535 3 C px
4 0.128428 1 O py 88 -0.123950 4 C px
176 0.116758 7 C s 35 -0.116036 2 C py
Vector 50 Occ=2.000000D+00 E=-2.581521D-01
MO Center= -3.8D-01, -6.3D-01, 1.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.171128 18 O px 469 -0.167516 18 O s
95 -0.153275 4 C s 467 -0.148178 18 O py
470 0.142649 18 O px 462 0.118497 18 O px
471 -0.108726 18 O py 361 0.106371 14 O s
465 -0.105499 18 O s 463 -0.103846 18 O py
Vector 51 Occ=2.000000D+00 E=-2.522553D-01
MO Center= -1.4D+00, -3.9D-01, 1.2D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 0.225786 9 O pz 198 0.197757 8 C pz
229 0.186896 9 O pz 468 -0.156049 18 O pz
221 0.153439 9 O pz 9 -0.140926 1 O pz
472 -0.133350 18 O pz 194 0.132263 8 C pz
202 0.123646 8 C pz 13 -0.121627 1 O pz
Vector 52 Occ=2.000000D+00 E=-2.415378D-01
MO Center= 1.4D+00, -9.9D-01, -5.2D-05, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 0.221259 12 O px 308 0.188928 12 O px
358 0.182487 14 O px 307 0.160084 12 O s
300 0.153611 12 O px 361 0.147089 14 O s
362 0.135092 14 O px 281 -0.127607 11 C px
354 0.128054 14 O px 142 -0.119371 6 C px
Vector 53 Occ=2.000000D+00 E=-2.389884D-01
MO Center= -3.2D-02, 1.3D+00, 3.1D-05, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 -0.173997 4 C pz 9 0.172923 1 O pz
468 -0.160316 18 O pz 13 0.156584 1 O pz
117 -0.153805 5 C pz 472 -0.141473 18 O pz
94 -0.129946 4 C pz 5 0.118379 1 O pz
63 -0.116821 3 C pz 86 -0.113468 4 C pz
Vector 54 Occ=2.000000D+00 E=-2.278873D-01
MO Center= -1.7D-02, -2.4D+00, 2.2D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 -0.159892 17 C py 95 0.147252 4 C s
469 0.140440 18 O s 386 -0.138213 15 C py
467 0.130516 18 O py 528 0.128311 23 H s
413 0.126561 16 C py 444 -0.121420 17 C py
205 -0.117006 8 C py 176 0.114364 7 C s
Vector 55 Occ=2.000000D+00 E=-2.158610D-01
MO Center= 1.7D+00, -1.6D+00, -1.3D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 0.227177 14 O px 361 0.215156 14 O s
331 -0.171509 13 C px 304 -0.167968 12 O px
354 0.161699 14 O px 362 0.154158 14 O px
308 -0.140812 12 O px 357 0.132022 14 O s
277 0.125415 11 C px 307 -0.120997 12 O s
Vector 56 Occ=2.000000D+00 E=-2.123309D-01
MO Center= 9.8D-01, -9.6D-01, 3.6D-05, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 0.193409 13 C pz 360 0.169032 14 O pz
468 -0.158820 18 O pz 364 0.145879 14 O pz
472 -0.142924 18 O pz 329 0.127502 13 C pz
306 -0.126516 12 O pz 387 0.124713 15 C pz
337 0.118132 13 C pz 356 0.115921 14 O pz
Vector 57 Occ=2.000000D+00 E=-1.497787D-01
MO Center= 6.2D-01, -5.2D-01, -1.7D-06, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
360 0.196771 14 O pz 364 0.173870 14 O pz
252 -0.158909 10 C pz 468 0.155231 18 O pz
171 0.144358 7 C pz 472 0.144375 18 O pz
356 0.135127 14 O pz 144 0.121348 6 C pz
256 -0.120315 10 C pz 175 0.114668 7 C pz
Vector 58 Occ=2.000000D+00 E=-1.478595D-01
MO Center= -3.0D-01, -1.0D-01, 6.2D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.188813 7 C pz 225 -0.164523 9 O pz
175 0.152810 7 C pz 229 -0.149393 9 O pz
414 0.137732 16 C pz 468 -0.138347 18 O pz
472 -0.130952 18 O pz 90 -0.122897 4 C pz
167 0.123360 7 C pz 221 -0.112851 9 O pz
Vector 59 Occ=2.000000D+00 E=-1.359489D-01
MO Center= -9.9D-02, 1.3D+00, -4.1D-06, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.187204 5 C pz 9 0.172760 1 O pz
121 0.169516 5 C pz 13 0.167658 1 O pz
63 -0.160211 3 C pz 36 -0.156527 2 C pz
67 -0.149272 3 C pz 40 -0.136603 2 C pz
113 0.123961 5 C pz 414 0.124140 16 C pz
Vector 60 Occ=2.000000D+00 E=-1.166740D-01
MO Center= -1.8D+00, -5.6D-03, 8.0D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.383860 9 O py 228 0.369392 9 O py
220 0.268278 9 O py 201 -0.208781 8 C py
257 0.202252 10 C s 205 0.187242 8 C py
176 -0.185585 7 C s 446 0.176747 17 C s
151 0.161841 6 C py 286 0.130937 11 C py
Vector 61 Occ=2.000000D+00 E=-1.083114D-01
MO Center= 1.2D-01, -6.8D-01, 6.1D-05, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 0.189294 10 C pz 306 -0.161507 12 O pz
414 -0.159462 16 C pz 256 0.158141 10 C pz
310 -0.156684 12 O pz 225 -0.146181 9 O pz
418 -0.144364 16 C pz 387 -0.142350 15 C pz
229 -0.136414 9 O pz 260 0.132103 10 C pz
Vector 62 Occ=2.000000D+00 E=-7.029764D-02
MO Center= 2.7D+00, -2.0D+00, -2.7D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.388492 14 O py 363 0.375859 14 O py
392 0.277390 15 C s 355 0.271703 14 O py
284 -0.251476 11 C s 340 0.234882 13 C py
95 0.198855 4 C s 336 -0.191451 13 C py
124 -0.167549 5 C py 149 -0.156198 6 C s
Vector 63 Occ=2.000000D+00 E=-2.681851D-02
MO Center= 1.1D+00, -2.1D+00, 8.7D-06, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.268241 11 C pz 360 -0.245915 14 O pz
364 -0.237641 14 O pz 445 -0.210199 17 C pz
395 0.201774 15 C pz 441 -0.194356 17 C pz
283 0.184213 11 C pz 341 -0.184736 13 C pz
260 -0.182679 10 C pz 391 0.177095 15 C pz
Vector 64 Occ=0.000000D+00 E= 5.994493D-02
MO Center= -1.7D-01, 1.3D+00, 2.9D-05, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.372587 4 C pz 125 -0.269818 5 C pz
94 0.251937 4 C pz 202 0.235297 8 C pz
40 -0.229012 2 C pz 44 -0.217172 2 C pz
206 0.205790 8 C pz 121 -0.190380 5 C pz
90 0.183542 4 C pz 229 -0.184021 9 O pz
Vector 65 Occ=0.000000D+00 E= 6.182052D-02
MO Center= -1.4D+00, 5.5D+00, 2.7D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
500 3.520995 20 H s 95 -2.649223 4 C s
70 -2.093283 3 C py 68 -1.759318 3 C s
392 -1.715486 15 C s 178 -1.665501 7 C py
510 1.650978 21 H s 69 1.558098 3 C px
151 -1.409460 6 C py 286 -1.181226 11 C py
Vector 66 Occ=0.000000D+00 E= 8.032356D-02
MO Center= 7.3D-01, 5.2D+00, 5.0D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 5.389156 21 H s 97 -3.968520 4 C py
257 -3.099144 10 C s 151 -2.626173 6 C py
205 -2.548248 8 C py 96 -2.494429 4 C px
176 2.451317 7 C s 446 -2.019636 17 C s
68 -1.771440 3 C s 70 1.613979 3 C py
Vector 67 Occ=0.000000D+00 E= 8.568440D-02
MO Center= -2.0D+00, -5.3D+00, 1.5D-03, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
540 4.000445 24 H s 421 3.164422 16 C py
419 -1.816472 16 C s 286 1.753512 11 C py
259 1.707809 10 C py 68 -1.559250 3 C s
446 -1.375430 17 C s 393 -1.357504 15 C px
550 1.255255 25 H s 122 1.160836 5 C s
Vector 68 Occ=0.000000D+00 E= 8.787372D-02
MO Center= 1.7D-01, 1.5D+00, -3.4D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.774886 3 C pz 152 0.494335 6 C pz
179 -0.462679 7 C pz 98 -0.453800 4 C pz
148 0.309735 6 C pz 67 0.274908 3 C pz
395 0.250403 15 C pz 44 -0.235064 2 C pz
40 -0.230893 2 C pz 144 0.224272 6 C pz
Vector 69 Occ=0.000000D+00 E= 1.051470D-01
MO Center= 9.3D-01, 4.3D+00, 2.9D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
500 6.402116 20 H s 520 -4.914288 22 H s
123 4.791765 5 C px 70 -4.558680 3 C py
177 3.206761 7 C px 69 2.795305 3 C px
151 2.571590 6 C py 42 -2.489986 2 C px
490 -2.320186 19 H s 393 2.293872 15 C px
Vector 70 Occ=0.000000D+00 E= 1.116471D-01
MO Center= 2.8D-01, -5.3D+00, 6.9D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
530 5.323424 23 H s 176 -4.362877 7 C s
394 3.386241 15 C py 419 -3.350455 16 C s
393 -3.148231 15 C px 257 3.098698 10 C s
259 2.836390 10 C py 286 2.775447 11 C py
540 2.404999 24 H s 447 -2.351536 17 C px
Vector 71 Occ=0.000000D+00 E= 1.142494D-01
MO Center= 3.3D-01, 6.7D-01, -8.5D-05, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.767054 5 C pz 152 -0.489126 6 C pz
98 -0.473729 4 C pz 260 0.475757 10 C pz
287 -0.295673 11 C pz 40 0.293927 2 C pz
395 0.264703 15 C pz 121 0.232950 5 C pz
148 -0.218151 6 C pz 283 -0.218269 11 C pz
Vector 72 Occ=0.000000D+00 E= 1.277385D-01
MO Center= 1.0D+00, 3.4D+00, -3.4D-04, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 10.606609 4 C s 149 -7.247851 6 C s
510 7.091730 21 H s 500 -6.601156 20 H s
392 6.476194 15 C s 520 -5.809051 22 H s
97 -5.746237 4 C py 123 4.971277 5 C px
43 -4.561078 2 C py 69 -3.737089 3 C px
Vector 73 Occ=0.000000D+00 E= 1.352961D-01
MO Center= 4.5D-01, 9.3D-01, 8.1D-04, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 4.223298 4 C s 97 -3.950914 4 C py
510 3.961358 21 H s 520 -3.702581 22 H s
530 3.468542 23 H s 151 -3.406632 6 C py
540 -3.338775 24 H s 42 -2.842713 2 C px
394 2.722475 15 C py 123 2.609026 5 C px
Vector 74 Occ=0.000000D+00 E= 1.394849D-01
MO Center= 8.1D-02, 2.4D+00, -4.8D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.993777 8 C pz 260 -1.661709 10 C pz
179 -1.593943 7 C pz 287 1.218665 11 C pz
71 0.902110 3 C pz 125 0.567990 5 C pz
422 0.448676 16 C pz 341 -0.421689 13 C pz
233 -0.369936 9 O pz 44 0.362309 2 C pz
Vector 75 Occ=0.000000D+00 E= 1.406475D-01
MO Center= 1.4D-01, -3.3D+00, 5.3D-03, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
540 7.838320 24 H s 530 -7.081211 23 H s
394 -6.377836 15 C py 421 6.071569 16 C py
176 5.988200 7 C s 95 -5.957991 4 C s
149 5.973202 6 C s 257 -5.980792 10 C s
286 -5.847801 11 C py 41 5.307681 2 C s
Vector 76 Occ=0.000000D+00 E= 1.503186D-01
MO Center= 2.6D-01, -8.3D-01, -3.8D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 1.371483 16 C pz 98 -0.936308 4 C pz
395 -0.723859 15 C pz 449 -0.612668 17 C pz
287 -0.408066 11 C pz 152 0.387448 6 C pz
44 -0.380937 2 C pz 341 0.375228 13 C pz
71 0.361929 3 C pz 445 -0.333719 17 C pz
Vector 77 Occ=0.000000D+00 E= 1.640883D-01
MO Center= -8.8D-01, 1.7D-01, -1.2D-03, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 10.813005 4 C s 151 -8.320887 6 C py
257 -8.097889 10 C s 176 7.917995 7 C s
286 -7.464238 11 C py 284 -6.304515 11 C s
420 -6.256993 16 C px 446 -6.211669 17 C s
448 6.152664 17 C py 540 -4.629701 24 H s
Vector 78 Occ=0.000000D+00 E= 1.678033D-01
MO Center= -1.6D+00, 4.1D+00, -1.8D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 17.602270 4 C s 69 -12.753156 3 C px
286 8.941875 11 C py 149 -8.767142 6 C s
151 7.885296 6 C py 500 -7.744471 20 H s
392 7.172469 15 C s 41 -6.439998 2 C s
43 -6.388088 2 C py 203 -4.167356 8 C s
Vector 79 Occ=0.000000D+00 E= 1.696569D-01
MO Center= -4.7D-01, -9.5D-01, 4.0D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.632373 7 C pz 152 -2.290430 6 C pz
206 -2.194386 8 C pz 260 2.173671 10 C pz
44 -1.826285 2 C pz 71 1.728944 3 C pz
125 1.480786 5 C pz 449 -1.487106 17 C pz
98 -1.153925 4 C pz 395 -0.701040 15 C pz
Vector 80 Occ=0.000000D+00 E= 1.753424D-01
MO Center= 6.8D-02, 1.3D+00, 1.5D-03, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.419938 3 C s 95 -8.028762 4 C s
257 7.503692 10 C s 96 6.657473 4 C px
122 -6.395028 5 C s 446 6.394761 17 C s
420 6.296182 16 C px 510 -6.292982 21 H s
205 6.107308 8 C py 151 6.026840 6 C py
Vector 81 Occ=0.000000D+00 E= 1.771909D-01
MO Center= -6.3D-02, 2.4D+00, -1.6D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.795615 7 C pz 44 -2.458960 2 C pz
152 -1.602896 6 C pz 206 -1.100810 8 C pz
98 1.029901 4 C pz 125 0.706197 5 C pz
422 0.464248 16 C pz 17 0.238994 1 O pz
287 0.233379 11 C pz 94 -0.226866 4 C pz
Vector 82 Occ=0.000000D+00 E= 1.824504D-01
MO Center= 5.5D-01, 1.1D+00, 9.2D-05, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 5.787781 8 C py 500 4.463504 20 H s
176 -4.369310 7 C s 70 -4.169735 3 C py
446 4.072911 17 C s 257 3.606941 10 C s
258 -3.593706 10 C px 421 -3.478750 16 C py
339 -3.450774 13 C px 41 -3.052490 2 C s
Vector 83 Occ=0.000000D+00 E= 1.855411D-01
MO Center= 1.1D+00, 8.5D-01, -2.8D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.867986 5 C pz 98 -1.075666 4 C pz
179 0.995015 7 C pz 152 -0.877532 6 C pz
395 -0.734332 15 C pz 449 0.723501 17 C pz
287 0.649747 11 C pz 341 0.649168 13 C pz
260 -0.531455 10 C pz 422 -0.470877 16 C pz
Vector 84 Occ=0.000000D+00 E= 1.873857D-01
MO Center= 2.0D-01, 2.9D+00, 6.0D-04, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 7.771571 13 C s 419 -7.794931 16 C s
97 6.859570 4 C py 510 -6.868097 21 H s
257 6.565716 10 C s 176 -5.794567 7 C s
205 5.687754 8 C py 150 5.286507 6 C px
42 5.191183 2 C px 68 4.980341 3 C s
Vector 85 Occ=0.000000D+00 E= 1.938633D-01
MO Center= -1.4D+00, -2.9D+00, 1.1D-03, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 7.358515 11 C py 68 -5.939077 3 C s
122 5.051924 5 C s 540 4.970521 24 H s
392 -4.579433 15 C s 421 4.539286 16 C py
151 4.400077 6 C py 69 -4.136944 3 C px
285 4.016361 11 C px 41 -3.834268 2 C s
Vector 86 Occ=0.000000D+00 E= 1.967397D-01
MO Center= -2.9D-01, -9.7D-01, -3.4D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.320947 2 C pz 179 -2.656123 7 C pz
71 -2.501888 3 C pz 260 2.492454 10 C pz
152 2.001228 6 C pz 449 -1.969049 17 C pz
98 1.164639 4 C pz 287 -1.107351 11 C pz
125 -0.954784 5 C pz 337 -0.321322 13 C pz
Vector 87 Occ=0.000000D+00 E= 2.041167D-01
MO Center= 5.2D-01, -1.5D+00, 4.8D-04, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 3.958453 10 C pz 449 -3.191527 17 C pz
287 -2.955864 11 C pz 341 2.365763 13 C pz
98 -1.717694 4 C pz 206 -1.616350 8 C pz
71 1.591024 3 C pz 422 1.517132 16 C pz
44 -0.769207 2 C pz 125 0.662028 5 C pz
Vector 88 Occ=0.000000D+00 E= 2.050232D-01
MO Center= 1.1D+00, 7.3D-01, -5.8D-04, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 14.560247 4 C s 69 -9.201145 3 C px
420 -9.036423 16 C px 500 -8.250095 20 H s
43 -8.016670 2 C py 448 7.754438 17 C py
70 7.577128 3 C py 257 -7.309716 10 C s
205 -7.191288 8 C py 68 -7.079956 3 C s
Vector 89 Occ=0.000000D+00 E= 2.092099D-01
MO Center= 1.0D+00, 3.9D-01, 5.9D-04, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 9.570470 4 C s 123 7.883606 5 C px
177 7.875432 7 C px 520 -7.171701 22 H s
70 -6.878176 3 C py 500 6.054788 20 H s
421 -5.594341 16 C py 124 -5.262264 5 C py
540 -4.927798 24 H s 205 4.792984 8 C py
Vector 90 Occ=0.000000D+00 E= 2.150674D-01
MO Center= 1.2D+00, 8.2D-01, -9.0D-05, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 11.287291 6 C py 123 6.608421 5 C px
446 6.614775 17 C s 95 -5.992336 4 C s
42 -5.597579 2 C px 70 -5.539105 3 C py
420 5.431073 16 C px 257 5.111804 10 C s
286 5.037369 11 C py 393 5.046389 15 C px
Vector 91 Occ=0.000000D+00 E= 2.177369D-01
MO Center= -8.4D-02, -9.7D-01, 3.9D-04, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 18.201199 4 C s 419 10.227259 16 C s
176 10.087800 7 C s 258 9.597610 10 C px
178 -8.330468 7 C py 257 -7.942116 10 C s
338 -7.841153 13 C s 259 -6.917065 10 C py
149 -6.653633 6 C s 124 -6.379577 5 C py
Vector 92 Occ=0.000000D+00 E= 2.217060D-01
MO Center= 4.2D-01, -1.9D+00, -9.1D-05, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 26.282398 4 C s 149 -14.925134 6 C s
392 12.120320 15 C s 124 -8.667448 5 C py
284 -8.671838 11 C s 43 -7.868884 2 C py
203 -7.514821 8 C s 41 -6.364315 2 C s
69 -5.858901 3 C px 97 -5.643720 4 C py
Vector 93 Occ=0.000000D+00 E= 2.232896D-01
MO Center= -2.2D-02, 4.3D-02, 2.6D-04, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.496213 2 C pz 71 -3.414938 3 C pz
179 -3.401862 7 C pz 449 -3.117413 17 C pz
422 2.307967 16 C pz 260 2.103663 10 C pz
98 1.322656 4 C pz 341 -0.952425 13 C pz
287 -0.534120 11 C pz 125 0.349064 5 C pz
Vector 94 Occ=0.000000D+00 E= 2.290820D-01
MO Center= 6.7D-01, 1.5D+00, -7.7D-05, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 24.995424 4 C s 392 17.131403 15 C s
149 -14.107654 6 C s 97 -12.910262 4 C py
43 -12.636687 2 C py 123 10.382752 5 C px
177 10.055549 7 C px 203 -9.084690 8 C s
68 8.199929 3 C s 510 8.168021 21 H s
Vector 95 Occ=0.000000D+00 E= 2.362670D-01
MO Center= 9.0D-01, 1.4D+00, 3.7D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -4.868044 5 C pz 98 4.649076 4 C pz
152 3.982071 6 C pz 260 3.952110 10 C pz
71 -3.823796 3 C pz 287 -3.107866 11 C pz
44 2.937402 2 C pz 449 -2.343744 17 C pz
179 -2.046952 7 C pz 341 1.791937 13 C pz
Vector 96 Occ=0.000000D+00 E= 2.414707D-01
MO Center= 1.4D-01, -9.6D-01, -3.0D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 3.721277 16 C pz 260 3.620614 10 C pz
395 -3.233831 15 C pz 449 -3.091546 17 C pz
206 -2.695457 8 C pz 287 -1.752792 11 C pz
341 1.510599 13 C pz 179 1.395287 7 C pz
98 -0.905886 4 C pz 152 0.872040 6 C pz
Vector 97 Occ=0.000000D+00 E= 2.446740D-01
MO Center= 5.6D-01, 1.3D+00, 2.3D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.734601 3 C s 122 -15.445538 5 C s
95 -15.075069 4 C s 257 13.449644 10 C s
96 12.431410 4 C px 176 -10.824645 7 C s
205 10.624689 8 C py 178 8.960098 7 C py
69 8.399613 3 C px 177 8.390704 7 C px
Vector 98 Occ=0.000000D+00 E= 2.466000D-01
MO Center= 2.6D-01, 1.7D+00, 4.9D-04, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 22.235489 3 C s 122 -18.309097 5 C s
205 12.443042 8 C py 257 11.454398 10 C s
340 9.949027 13 C py 392 9.930662 15 C s
97 -9.345841 4 C py 149 -9.088334 6 C s
176 -9.043707 7 C s 258 -8.356424 10 C px
Vector 99 Occ=0.000000D+00 E= 2.536322D-01
MO Center= 1.2D+00, -8.0D-01, -9.5D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 5.967257 7 C pz 341 -5.904021 13 C pz
395 4.730178 15 C pz 287 4.383363 11 C pz
44 -4.066826 2 C pz 152 -3.758720 6 C pz
422 -3.218040 16 C pz 71 2.793404 3 C pz
98 -2.431689 4 C pz 449 2.378727 17 C pz
Vector 100 Occ=0.000000D+00 E= 2.577351D-01
MO Center= 1.3D+00, -4.4D+00, 3.2D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 16.081439 15 C py 421 -14.574600 16 C py
286 13.658592 11 C py 530 12.033260 23 H s
540 -10.763309 24 H s 41 -8.207030 2 C s
446 7.900554 17 C s 151 7.745522 6 C py
176 -7.416673 7 C s 392 -7.346947 15 C s
Vector 101 Occ=0.000000D+00 E= 2.612398D-01
MO Center= 6.5D-01, 5.0D-01, -2.0D-04, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 40.559249 4 C s 149 -21.548325 6 C s
41 -20.622298 2 C s 392 19.546482 15 C s
69 -16.901901 3 C px 176 -16.336059 7 C s
338 15.862548 13 C s 419 -15.160923 16 C s
43 -14.231044 2 C py 420 -11.293831 16 C px
Vector 102 Occ=0.000000D+00 E= 2.665211D-01
MO Center= 2.7D-01, 3.9D-01, -4.9D-04, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 18.375041 4 C s 448 9.280452 17 C py
178 -8.880088 7 C py 68 -8.231986 3 C s
69 -7.776075 3 C px 259 -7.449708 10 C py
122 7.238719 5 C s 96 -6.841104 4 C px
285 6.789629 11 C px 257 -6.252489 10 C s
Vector 103 Occ=0.000000D+00 E= 2.741201D-01
MO Center= 5.0D-01, -4.1D-01, -2.8D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -15.007207 16 C s 286 -14.595615 11 C py
149 14.319535 6 C s 151 -12.426659 6 C py
338 11.306162 13 C s 95 -11.134608 4 C s
393 -9.845717 15 C px 394 -9.107632 15 C py
124 7.657289 5 C py 446 -7.200919 17 C s
Vector 104 Occ=0.000000D+00 E= 2.807816D-01
MO Center= 4.2D-01, -1.0D+00, -1.1D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 22.746323 3 C s 122 -19.386891 5 C s
284 -17.241182 11 C s 392 16.123084 15 C s
340 15.744694 13 C py 96 13.413104 4 C px
97 -11.673062 4 C py 124 -11.412353 5 C py
149 -11.072836 6 C s 95 10.519232 4 C s
Vector 105 Occ=0.000000D+00 E= 2.821916D-01
MO Center= -6.0D-02, 2.7D-02, -2.1D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 39.360032 4 C s 338 28.216062 13 C s
419 -25.905770 16 C s 69 -22.982653 3 C px
43 -22.470054 2 C py 393 -21.057798 15 C px
41 -20.445668 2 C s 420 -18.717269 16 C px
392 16.507735 15 C s 149 -14.004809 6 C s
Vector 106 Occ=0.000000D+00 E= 2.841436D-01
MO Center= -2.1D-01, -6.3D-01, 3.8D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 4.374026 17 C pz 179 3.370693 7 C pz
422 -2.900221 16 C pz 206 -2.614931 8 C pz
287 -2.036477 11 C pz 260 -1.798754 10 C pz
341 1.290113 13 C pz 395 1.002691 15 C pz
71 -0.720237 3 C pz 125 -0.678568 5 C pz
Vector 107 Occ=0.000000D+00 E= 2.878152D-01
MO Center= 2.6D-01, 2.6D-03, 7.4D-07, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 3.551455 16 C pz 152 3.402932 6 C pz
395 -3.301271 15 C pz 341 3.136943 13 C pz
125 -2.890121 5 C pz 287 -2.841520 11 C pz
449 -2.530051 17 C pz 206 2.019322 8 C pz
98 1.854541 4 C pz 179 -1.433103 7 C pz
Vector 108 Occ=0.000000D+00 E= 2.902131D-01
MO Center= -2.3D-02, -3.7D-01, -2.0D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 6.696218 10 C pz 206 -5.577485 8 C pz
179 3.825352 7 C pz 152 -3.275317 6 C pz
287 -2.935764 11 C pz 341 1.993777 13 C pz
395 -1.880992 15 C pz 71 -1.600195 3 C pz
449 -1.218889 17 C pz 44 1.114230 2 C pz
Vector 109 Occ=0.000000D+00 E= 2.950643D-01
MO Center= -3.7D-01, 7.3D-01, 3.5D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 12.394764 4 C s 257 -12.001190 10 C s
68 -10.873076 3 C s 176 10.029547 7 C s
420 -9.197310 16 C px 178 -8.925364 7 C py
286 -8.961221 11 C py 122 8.861469 5 C s
151 -8.285466 6 C py 448 8.240631 17 C py
Vector 110 Occ=0.000000D+00 E= 3.016456D-01
MO Center= 5.2D-01, 3.4D-01, 1.3D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 7.688977 7 C pz 152 -6.856119 6 C pz
287 -5.576295 11 C pz 341 5.337133 13 C pz
260 5.179598 10 C pz 125 5.060799 5 C pz
44 -4.822219 2 C pz 98 -3.886976 4 C pz
449 -3.885850 17 C pz 71 3.708233 3 C pz
Vector 111 Occ=0.000000D+00 E= 3.090720D-01
MO Center= -1.2D-01, 1.3D+00, -3.2D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.708857 3 C s 122 -14.746154 5 C s
69 13.816971 3 C px 95 -11.436037 4 C s
177 10.269284 7 C px 285 -9.846306 11 C px
151 -9.448138 6 C py 340 9.095129 13 C py
96 8.351368 4 C px 286 -8.386212 11 C py
Vector 112 Occ=0.000000D+00 E= 3.171877D-01
MO Center= 1.1D-01, 5.3D-01, -1.4D-04, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 21.590623 13 C s 122 20.744708 5 C s
340 -19.661704 13 C py 419 -19.355332 16 C s
393 -17.704955 15 C px 68 -16.481271 3 C s
284 15.792187 11 C s 69 -15.703275 3 C px
149 14.842731 6 C s 420 -14.244293 16 C px
Vector 113 Occ=0.000000D+00 E= 3.220682D-01
MO Center= 3.9D-01, -4.9D-01, 6.9D-05, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 33.821990 13 C s 419 -31.515109 16 C s
393 -22.917214 15 C px 284 21.552622 11 C s
122 20.731871 5 C s 96 -19.537064 4 C px
340 -18.617433 13 C py 394 -18.276466 15 C py
68 -17.105934 3 C s 97 16.610310 4 C py
Vector 114 Occ=0.000000D+00 E= 3.284786D-01
MO Center= -6.0D-01, 3.3D-01, 2.3D-05, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -29.938093 4 C s 41 28.113437 2 C s
176 27.849286 7 C s 205 -25.677269 8 C py
257 -22.375899 10 C s 419 22.463117 16 C s
338 -21.338679 13 C s 149 17.414599 6 C s
69 17.287470 3 C px 286 -16.722033 11 C py
Vector 115 Occ=0.000000D+00 E= 3.326305D-01
MO Center= 6.1D-02, 4.9D-01, 2.8D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 38.353620 4 C s 419 29.902597 16 C s
338 -25.739291 13 C s 149 -22.533251 6 C s
176 18.035896 7 C s 124 -16.750144 5 C py
205 -16.796167 8 C py 258 16.437383 10 C px
150 -15.894393 6 C px 284 -15.600484 11 C s
Vector 116 Occ=0.000000D+00 E= 3.403345D-01
MO Center= 2.7D-01, -1.3D+00, -3.9D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.494511 7 C pz 206 -1.336521 8 C pz
422 -1.163888 16 C pz 395 1.018854 15 C pz
287 0.740471 11 C pz 256 0.636709 10 C pz
283 -0.587004 11 C pz 445 -0.546685 17 C pz
337 0.540184 13 C pz 449 0.539106 17 C pz
Vector 117 Occ=0.000000D+00 E= 3.440948D-01
MO Center= -5.0D-01, -3.6D-01, -1.5D-03, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 59.208023 4 C s 420 -33.348650 16 C px
205 -33.081496 8 C py 68 -32.489482 3 C s
446 -31.408119 17 C s 257 -29.256951 10 C s
122 27.566296 5 C s 69 -25.457079 3 C px
43 -22.650696 2 C py 392 21.566322 15 C s
Vector 118 Occ=0.000000D+00 E= 3.489682D-01
MO Center= -3.9D-01, 3.5D-01, -1.9D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -34.652191 10 C s 176 34.250191 7 C s
205 -32.126162 8 C py 41 30.274221 2 C s
151 -27.164593 6 C py 286 -25.677268 11 C py
446 -23.615302 17 C s 95 -22.790970 4 C s
149 21.393121 6 C s 177 -17.738462 7 C px
Vector 119 Occ=0.000000D+00 E= 3.516753D-01
MO Center= 1.6D-02, -3.0D-01, 6.3D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 12.742895 10 C pz 287 -12.534687 11 C pz
152 11.216756 6 C pz 179 -10.999066 7 C pz
449 -5.987175 17 C pz 341 5.498036 13 C pz
44 5.238786 2 C pz 125 -4.803307 5 C pz
422 3.338787 16 C pz 395 -2.948603 15 C pz
Vector 120 Occ=0.000000D+00 E= 3.554387D-01
MO Center= -7.5D-01, 1.2D+00, 2.2D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -11.384525 16 C s 338 10.877090 13 C s
420 -9.469817 16 C px 69 -7.284604 3 C px
258 -6.939220 10 C px 151 -6.335220 6 C py
447 5.965477 17 C px 393 -5.645525 15 C px
95 5.574965 4 C s 394 -5.475386 15 C py
Vector 121 Occ=0.000000D+00 E= 3.603576D-01
MO Center= 5.2D-01, 4.8D-01, 1.4D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 13.753826 6 C py 257 13.727564 10 C s
176 -12.983753 7 C s 177 12.387478 7 C px
258 -10.822308 10 C px 205 10.424415 8 C py
41 -10.091129 2 C s 123 9.077761 5 C px
149 -8.041939 6 C s 68 7.592275 3 C s
Vector 122 Occ=0.000000D+00 E= 3.632435D-01
MO Center= 7.0D-02, 1.1D-01, -7.3D-04, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 27.468399 4 C s 151 -25.050585 6 C py
446 -24.356357 17 C s 286 -21.712002 11 C py
257 -20.985189 10 C s 205 -19.778177 8 C py
392 18.486520 15 C s 420 -17.487059 16 C px
176 16.048805 7 C s 393 -14.859358 15 C px
Vector 123 Occ=0.000000D+00 E= 3.744170D-01
MO Center= 3.5D-01, -1.9D-01, -6.8D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 17.296991 4 C s 178 -11.776638 7 C py
420 -10.211164 16 C px 286 -9.102247 11 C py
96 -8.878451 4 C px 151 -8.503888 6 C py
70 -8.233705 3 C py 448 8.072006 17 C py
259 -7.868805 10 C py 257 -7.759267 10 C s
Vector 124 Occ=0.000000D+00 E= 3.799886D-01
MO Center= -2.2D+00, 2.2D+00, -1.3D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 -8.118806 7 C pz 44 7.512353 2 C pz
206 3.277302 8 C pz 71 -3.135970 3 C pz
17 -2.747174 1 O pz 152 2.652795 6 C pz
287 2.223362 11 C pz 260 -1.784975 10 C pz
98 1.482219 4 C pz 125 -1.345502 5 C pz
Vector 125 Occ=0.000000D+00 E= 3.838207D-01
MO Center= 6.2D-01, 1.2D+00, -2.4D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 26.717349 4 C s 69 -24.251268 3 C px
68 -23.960431 3 C s 96 -20.669637 4 C px
286 20.234025 11 C py 122 19.869938 5 C s
41 -18.733822 2 C s 340 -18.287178 13 C py
393 -14.865101 15 C px 285 13.860383 11 C px
Vector 126 Occ=0.000000D+00 E= 3.871485D-01
MO Center= 6.4D-01, -1.1D+00, -3.9D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 12.215531 4 C s 338 11.191835 13 C s
177 10.616016 7 C px 419 -10.217164 16 C s
392 9.565046 15 C s 393 -8.514453 15 C px
259 7.863975 10 C py 42 -7.056775 2 C px
258 -7.091184 10 C px 420 -6.268176 16 C px
Vector 127 Occ=0.000000D+00 E= 3.907610D-01
MO Center= -1.1D+00, 1.6D+00, -9.4D-06, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 27.969486 4 C s 149 -23.457409 6 C s
392 17.780565 15 C s 68 15.199186 3 C s
97 -15.209885 4 C py 122 -13.822423 5 C s
41 -13.163229 2 C s 286 12.280931 11 C py
257 11.802809 10 C s 205 11.141086 8 C py
Vector 128 Occ=0.000000D+00 E= 3.957311D-01
MO Center= 1.0D-01, 1.1D+00, 5.6D-06, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 20.926604 4 C s 393 -16.467634 15 C px
69 -14.779846 3 C px 338 14.727435 13 C s
420 -14.696635 16 C px 43 -13.983450 2 C py
96 -13.761598 4 C px 419 -12.620726 16 C s
122 11.500706 5 C s 446 -11.374561 17 C s
Vector 129 Occ=0.000000D+00 E= 3.988682D-01
MO Center= -1.8D+00, -2.0D+00, 1.5D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 7.726378 10 C pz 449 -7.236438 17 C pz
422 2.955357 16 C pz 476 2.652767 18 O pz
206 -2.565560 8 C pz 44 2.192983 2 C pz
287 -1.997988 11 C pz 152 -1.533923 6 C pz
71 -1.100874 3 C pz 395 -0.971930 15 C pz
Vector 130 Occ=0.000000D+00 E= 4.015971D-01
MO Center= 4.7D-02, -2.3D-01, -1.8D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 40.909076 16 C s 338 -31.964573 13 C s
151 22.815689 6 C py 286 19.763173 11 C py
68 -18.937100 3 C s 393 18.051594 15 C px
420 17.915595 16 C px 394 17.462961 15 C py
150 -17.094251 6 C px 178 -14.117670 7 C py
Vector 131 Occ=0.000000D+00 E= 4.072167D-01
MO Center= -5.0D-01, -2.7D-01, -1.0D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 21.976477 4 C s 149 -12.685184 6 C s
151 -10.525878 6 C py 258 10.012352 10 C px
392 9.051417 15 C s 285 -8.177615 11 C px
203 -7.532406 8 C s 284 -7.375717 11 C s
447 -6.844382 17 C px 124 -6.762344 5 C py
Vector 132 Occ=0.000000D+00 E= 4.115792D-01
MO Center= -5.9D-01, -1.5D-01, 8.0D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 14.464070 4 C s 176 11.255154 7 C s
151 -11.196370 6 C py 258 9.565410 10 C px
286 -8.800781 11 C py 259 -8.609874 10 C py
448 8.097992 17 C py 257 -7.423417 10 C s
124 -6.425094 5 C py 447 -5.986276 17 C px
Vector 133 Occ=0.000000D+00 E= 4.137811D-01
MO Center= -3.4D-01, 2.4D-01, -1.6D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 18.943554 11 C py 95 16.649925 4 C s
149 -15.145212 6 C s 43 -14.878720 2 C py
69 -13.181409 3 C px 178 11.957590 7 C py
151 11.147806 6 C py 205 -10.520384 8 C py
41 -8.618291 2 C s 258 8.530279 10 C px
Vector 134 Occ=0.000000D+00 E= 4.191084D-01
MO Center= 1.4D+00, -4.6D-01, -4.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 2.865846 6 C pz 449 -2.520861 17 C pz
314 -2.463375 12 O pz 179 -2.281024 7 C pz
341 2.033464 13 C pz 422 1.731658 16 C pz
395 -1.635106 15 C pz 368 -1.108996 14 O pz
260 0.929868 10 C pz 476 0.802519 18 O pz
Vector 135 Occ=0.000000D+00 E= 4.210492D-01
MO Center= 6.7D-01, 6.3D-01, -2.1D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 14.700905 11 C py 420 10.937742 16 C px
176 -10.621076 7 C s 257 10.509985 10 C s
149 -10.164621 6 C s 446 10.029539 17 C s
151 9.498174 6 C py 123 9.271072 5 C px
205 7.227679 8 C py 70 -7.186941 3 C py
Vector 136 Occ=0.000000D+00 E= 4.256557D-01
MO Center= 5.7D-01, -1.7D-01, 1.5D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 50.413020 4 C s 69 -23.976911 3 C px
68 -23.667354 3 C s 96 -22.418917 4 C px
43 -21.145891 2 C py 448 20.507657 17 C py
122 20.120549 5 C s 203 -18.034257 8 C s
420 -17.974710 16 C px 285 15.990396 11 C px
Vector 137 Occ=0.000000D+00 E= 4.325734D-01
MO Center= -1.8D+00, 3.5D-02, 1.5D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 5.544927 8 C pz 233 -2.827845 9 O pz
260 -2.814861 10 C pz 179 -2.518534 7 C pz
314 -1.227390 12 O pz 287 1.184875 11 C pz
449 -1.050314 17 C pz 44 -0.979381 2 C pz
152 0.970901 6 C pz 476 0.742174 18 O pz
Vector 138 Occ=0.000000D+00 E= 4.368201D-01
MO Center= 7.3D-01, -4.0D-01, -7.3D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.372737 3 C s 286 -10.394927 11 C py
151 -9.732462 6 C py 177 8.536340 7 C px
122 -8.044633 5 C s 258 -8.041842 10 C px
392 7.886016 15 C s 97 -7.831601 4 C py
69 7.165585 3 C px 284 -6.655613 11 C s
Vector 139 Occ=0.000000D+00 E= 4.398452D-01
MO Center= 3.1D-01, -1.1D+00, -3.3D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 45.329122 4 C s 419 -37.491449 16 C s
338 35.924956 13 C s 393 -27.124253 15 C px
420 -27.057661 16 C px 43 -24.904898 2 C py
392 24.961074 15 C s 177 23.994330 7 C px
151 -23.738199 6 C py 258 -19.257386 10 C px
Vector 140 Occ=0.000000D+00 E= 4.436077D-01
MO Center= 1.0D+00, -3.0D-01, 2.7D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 18.097790 6 C py 286 17.702094 11 C py
176 -17.611159 7 C s 284 15.811546 11 C s
257 14.532162 10 C s 338 11.975684 13 C s
178 9.357347 7 C py 259 8.897106 10 C py
41 -8.553615 2 C s 97 8.291380 4 C py
Vector 141 Occ=0.000000D+00 E= 4.470316D-01
MO Center= 1.7D-01, -1.1D+00, -1.1D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 23.890083 7 C s 257 -23.154315 10 C s
151 -16.946054 6 C py 286 -16.976857 11 C py
338 -16.145319 13 C s 178 -14.504045 7 C py
419 12.707652 16 C s 259 -12.245747 10 C py
41 12.063819 2 C s 43 11.784943 2 C py
Vector 142 Occ=0.000000D+00 E= 4.542894D-01
MO Center= -7.3D-01, 3.2D-01, -3.0D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 26.885794 4 C s 338 23.002211 13 C s
419 -22.690918 16 C s 420 -22.221497 16 C px
393 -20.906700 15 C px 394 -16.199787 15 C py
69 -15.226785 3 C px 340 -15.157335 13 C py
43 -15.073236 2 C py 446 -15.124321 17 C s
Vector 143 Occ=0.000000D+00 E= 4.580375D-01
MO Center= 3.8D-01, -6.9D-01, -6.4D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 12.766505 8 C py 95 -8.656046 4 C s
177 8.398980 7 C px 446 8.374997 17 C s
14 8.143780 1 O s 257 8.066832 10 C s
151 7.805623 6 C py 176 -7.821624 7 C s
339 -6.727853 13 C px 43 6.469470 2 C py
Vector 144 Occ=0.000000D+00 E= 4.643309D-01
MO Center= -9.7D-01, -9.1D-01, 1.5D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 14.355876 7 C py 259 13.772226 10 C py
392 13.220695 15 C s 95 11.962310 4 C s
473 11.764777 18 O s 43 -9.901191 2 C py
149 -9.802773 6 C s 176 -8.931910 7 C s
286 8.784612 11 C py 177 8.735838 7 C px
Vector 145 Occ=0.000000D+00 E= 4.767092D-01
MO Center= 8.4D-01, -6.8D-01, -5.7D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.548253 3 C s 96 9.827552 4 C px
122 -9.171726 5 C s 259 9.215489 10 C py
392 7.577043 15 C s 286 -7.287138 11 C py
340 7.154882 13 C py 285 -6.559879 11 C px
284 -6.478414 11 C s 124 -6.267005 5 C py
Vector 146 Occ=0.000000D+00 E= 4.791086D-01
MO Center= 2.7D+00, -1.3D+00, 4.4D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 8.420561 11 C pz 341 -8.111839 13 C pz
260 -5.055052 10 C pz 395 3.762000 15 C pz
368 3.015693 14 O pz 449 3.023342 17 C pz
422 -2.433564 16 C pz 314 -2.259336 12 O pz
125 0.678461 5 C pz 152 -0.645486 6 C pz
Vector 147 Occ=0.000000D+00 E= 4.828119D-01
MO Center= 1.1D-01, -1.9D-02, -5.6D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 5.151770 17 C px 393 4.863619 15 C px
178 4.396847 7 C py 285 3.997282 11 C px
394 -3.874256 15 C py 530 -3.671329 23 H s
97 3.598354 4 C py 258 -3.381651 10 C px
96 3.344440 4 C px 205 -3.244208 8 C py
Vector 148 Occ=0.000000D+00 E= 4.965504D-01
MO Center= 8.0D-01, -1.2D-01, -7.2D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 -9.793134 10 C py 122 9.324126 5 C s
150 -8.135069 6 C px 178 -7.861242 7 C py
123 7.470391 5 C px 68 -6.950431 3 C s
394 -6.732607 15 C py 96 -6.550930 4 C px
530 -5.436709 23 H s 284 5.317748 11 C s
Vector 149 Occ=0.000000D+00 E= 5.009191D-01
MO Center= 1.9D-01, -8.8D-01, 1.8D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 12.690443 10 C px 421 11.167104 16 C py
285 -10.418807 11 C px 95 9.918874 4 C s
177 9.429544 7 C px 204 -9.475728 8 C px
392 8.100351 15 C s 340 7.982039 13 C py
311 -7.575577 12 O s 339 7.205698 13 C px
Vector 150 Occ=0.000000D+00 E= 5.066655D-01
MO Center= 1.8D-01, 1.2D+00, -1.4D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 -12.537320 8 C py 176 11.986286 7 C s
95 10.790493 4 C s 257 -10.618390 10 C s
258 10.103048 10 C px 177 -9.935640 7 C px
419 8.452434 16 C s 122 7.639012 5 C s
42 7.441691 2 C px 68 -7.243273 3 C s
Vector 151 Occ=0.000000D+00 E= 5.145180D-01
MO Center= -2.6D-01, -4.8D-01, -1.8D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 21.436213 4 C s 149 -21.490289 6 C s
68 16.471817 3 C s 122 -16.468670 5 C s
392 16.102399 15 C s 340 15.148501 13 C py
284 -13.660814 11 C s 97 -13.169503 4 C py
394 13.109346 15 C py 419 12.624643 16 C s
Vector 152 Occ=0.000000D+00 E= 5.255315D-01
MO Center= -2.2D-01, -2.4D-01, -1.5D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 29.292247 8 C py 257 23.396069 10 C s
176 -22.993246 7 C s 446 20.232306 17 C s
151 19.544869 6 C py 286 16.669686 11 C py
41 -15.925263 2 C s 68 14.199590 3 C s
258 -13.785504 10 C px 420 12.722708 16 C px
Vector 153 Occ=0.000000D+00 E= 5.350837D-01
MO Center= 1.5D-01, -4.2D-01, -1.6D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 31.799093 8 C py 176 -21.311775 7 C s
419 -21.153058 16 C s 257 20.696253 10 C s
68 17.551484 3 C s 338 16.517178 13 C s
446 15.759632 17 C s 177 14.006961 7 C px
41 -13.383757 2 C s 258 -13.011029 10 C px
Vector 154 Occ=0.000000D+00 E= 5.464624D-01
MO Center= -6.0D-01, 3.8D-01, -7.8D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 22.252088 8 C py 446 15.931606 17 C s
257 13.954476 10 C s 176 -12.092128 7 C s
41 -11.576675 2 C s 151 11.626848 6 C py
393 9.612613 15 C px 178 -8.728347 7 C py
259 -8.199204 10 C py 420 7.443994 16 C px
Vector 155 Occ=0.000000D+00 E= 5.521537D-01
MO Center= -4.8D-01, -7.4D-01, -3.3D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 14.289026 8 C py 95 -12.911554 4 C s
446 9.685719 17 C s 176 -9.574496 7 C s
284 9.463278 11 C s 392 -9.224141 15 C s
257 8.730245 10 C s 447 -7.529218 17 C px
419 -7.139172 16 C s 420 6.559686 16 C px
Vector 156 Occ=0.000000D+00 E= 5.646221D-01
MO Center= -5.1D-01, -3.2D-01, -6.7D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 13.146821 4 C s 177 11.111116 7 C px
205 11.019464 8 C py 68 9.664021 3 C s
258 -9.491951 10 C px 122 -8.057825 5 C s
41 -6.686819 2 C s 149 -6.622952 6 C s
257 6.281923 10 C s 392 6.307094 15 C s
Vector 157 Occ=0.000000D+00 E= 5.760295D-01
MO Center= 1.6D-01, 1.0D-01, -2.1D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 -11.853369 15 C s 205 10.954813 8 C py
284 8.985279 11 C s 446 8.666680 17 C s
151 8.565179 6 C py 95 -7.745209 4 C s
97 7.774194 4 C py 70 -7.378555 3 C py
176 -7.370635 7 C s 41 -6.455599 2 C s
Vector 158 Occ=0.000000D+00 E= 5.845248D-01
MO Center= -4.3D-01, -8.4D-01, -4.2D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 18.441765 4 C s 43 -13.795113 2 C py
419 -12.265933 16 C s 338 12.021079 13 C s
393 -10.814038 15 C px 151 -10.573040 6 C py
420 -10.524859 16 C px 340 -10.423309 13 C py
69 -9.634272 3 C px 203 -9.283365 8 C s
Vector 159 Occ=0.000000D+00 E= 5.908450D-01
MO Center= 6.2D-01, 3.2D+00, -1.4D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 2.096577 6 C pz 44 1.789242 2 C pz
71 -1.327493 3 C pz 125 -1.257049 5 C pz
179 -1.218954 7 C pz 206 -0.771030 8 C pz
341 -0.772600 13 C pz 314 -0.619265 12 O pz
17 -0.434273 1 O pz 94 0.428979 4 C pz
Vector 160 Occ=0.000000D+00 E= 5.955063D-01
MO Center= 1.0D+00, 1.0D-01, 1.2D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 14.876566 11 C py 284 10.547166 11 C s
258 8.405760 10 C px 176 -8.207933 7 C s
340 -8.101520 13 C py 365 7.367796 14 O s
446 7.174833 17 C s 257 6.953014 10 C s
177 -6.551976 7 C px 69 -6.301037 3 C px
Vector 161 Occ=0.000000D+00 E= 6.137356D-01
MO Center= 3.9D-01, 2.6D+00, -6.3D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 8.454321 11 C py 258 8.191355 10 C px
178 7.942684 7 C py 284 6.455340 11 C s
177 -6.216955 7 C px 257 6.226838 10 C s
176 -5.698724 7 C s 313 5.601511 12 O py
42 5.559748 2 C px 285 -5.241546 11 C px
Vector 162 Occ=0.000000D+00 E= 6.164294D-01
MO Center= -1.2D-01, -8.7D-01, -8.7D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 16.524196 4 C s 205 -15.608711 8 C py
257 -14.131496 10 C s 151 -13.637767 6 C py
446 -12.796028 17 C s 68 -11.209907 3 C s
176 10.706219 7 C s 420 -10.045995 16 C px
230 8.986497 9 O s 448 8.853793 17 C py
Vector 163 Occ=0.000000D+00 E= 6.237955D-01
MO Center= 3.6D-02, 2.7D+00, 7.7D-04, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.029195 8 C pz 152 -0.883071 6 C pz
67 0.874731 3 C pz 287 0.835269 11 C pz
260 -0.744301 10 C pz 94 0.640139 4 C pz
125 0.636000 5 C pz 63 -0.571529 3 C pz
40 0.483543 2 C pz 98 -0.444044 4 C pz
Vector 164 Occ=0.000000D+00 E= 6.351080D-01
MO Center= 7.1D-02, 2.1D-01, -1.5D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.899102 10 C pz 449 -1.823367 17 C pz
287 -1.406626 11 C pz 44 -0.976005 2 C pz
422 0.834956 16 C pz 148 -0.790607 6 C pz
314 0.613234 12 O pz 283 -0.591749 11 C pz
179 0.579005 7 C pz 341 0.558422 13 C pz
Vector 165 Occ=0.000000D+00 E= 6.383854D-01
MO Center= 5.3D-01, 1.2D+00, 1.4D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 9.375929 6 C py 340 8.538565 13 C py
69 6.894256 3 C px 393 6.656089 15 C px
43 5.874818 2 C py 448 -5.628459 17 C py
42 -5.424528 2 C px 95 -4.952910 4 C s
420 4.952801 16 C px 96 4.595179 4 C px
Vector 166 Occ=0.000000D+00 E= 6.417827D-01
MO Center= 3.9D-01, -1.4D+00, 2.7D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.234262 8 C pz 422 1.130006 16 C pz
449 -1.127083 17 C pz 71 0.701889 3 C pz
98 -0.559955 4 C pz 68 -0.537176 3 C s
341 -0.506707 13 C pz 418 -0.501877 16 C pz
121 0.490220 5 C pz 44 -0.486041 2 C pz
Vector 167 Occ=0.000000D+00 E= 6.420299D-01
MO Center= 3.1D-01, 1.3D+00, -1.1D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.627976 3 C s 419 -13.991314 16 C s
122 -12.794744 5 C s 177 12.464495 7 C px
257 11.301706 10 C s 338 10.931941 13 C s
258 -10.102020 10 C px 176 -10.043731 7 C s
205 8.562480 8 C py 178 7.964906 7 C py
Vector 168 Occ=0.000000D+00 E= 6.485884D-01
MO Center= 8.0D-01, -1.9D+00, -1.6D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 9.035824 10 C px 177 -8.174414 7 C px
393 -8.170149 15 C px 68 -7.862643 3 C s
340 -7.736937 13 C py 205 -7.560846 8 C py
122 6.865191 5 C s 151 -6.515930 6 C py
446 -6.251314 17 C s 257 -5.764182 10 C s
Vector 169 Occ=0.000000D+00 E= 6.508732D-01
MO Center= 5.4D-01, 1.1D+00, 3.6D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.660010 3 C pz 179 1.613192 7 C pz
287 1.594897 11 C pz 44 -1.410874 2 C pz
98 -1.228519 4 C pz 260 -1.198511 10 C pz
152 -1.173782 6 C pz 422 -0.865420 16 C pz
449 0.862866 17 C pz 67 -0.812696 3 C pz
Vector 170 Occ=0.000000D+00 E= 6.519473D-01
MO Center= -1.1D+00, 2.8D+00, -2.4D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 30.700398 4 C s 69 -19.674547 3 C px
68 -16.686502 3 C s 122 14.596023 5 C s
149 -13.476907 6 C s 96 -12.778308 4 C px
258 11.897275 10 C px 43 -11.227595 2 C py
41 -10.854381 2 C s 489 -9.378361 19 H s
Vector 171 Occ=0.000000D+00 E= 6.701928D-01
MO Center= 1.5D-01, -1.7D+00, 1.1D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.904986 7 C pz 206 -1.705343 8 C pz
152 -1.220738 6 C pz 287 1.029864 11 C pz
418 -0.894994 16 C pz 341 -0.819851 13 C pz
71 0.764678 3 C pz 98 -0.712984 4 C pz
67 -0.683691 3 C pz 44 -0.625003 2 C pz
Vector 172 Occ=0.000000D+00 E= 6.767827D-01
MO Center= -1.1D+00, -8.4D-01, -5.8D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -25.112978 16 C s 338 23.426004 13 C s
95 18.208199 4 C s 420 -15.482354 16 C px
176 -15.347231 7 C s 43 -13.741637 2 C py
392 13.585860 15 C s 393 -12.506996 15 C px
258 -12.435324 10 C px 68 11.299826 3 C s
Vector 173 Occ=0.000000D+00 E= 6.837929D-01
MO Center= 6.2D-01, 1.3D+00, 1.6D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 10.882868 11 C s 338 10.575337 13 C s
122 9.289340 5 C s 96 -9.077158 4 C px
419 -8.767961 16 C s 68 -8.344863 3 C s
340 -8.062443 13 C py 151 7.924676 6 C py
392 -7.791868 15 C s 41 -6.988804 2 C s
Vector 174 Occ=0.000000D+00 E= 6.919899D-01
MO Center= 6.4D-02, -1.7D+00, -8.4D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 22.760982 4 C s 68 -17.589031 3 C s
122 15.036837 5 C s 257 -15.059258 10 C s
176 13.311257 7 C s 448 12.763620 17 C py
205 -12.055044 8 C py 96 -11.122997 4 C px
420 -10.569182 16 C px 258 9.941420 10 C px
Vector 175 Occ=0.000000D+00 E= 7.006195D-01
MO Center= 6.5D-01, 2.0D+00, 2.8D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 1.749255 4 C pz 125 -1.680620 5 C pz
94 -1.491873 4 C pz 121 1.438288 5 C pz
260 1.389409 10 C pz 71 -0.863367 3 C pz
449 -0.850602 17 C pz 395 -0.771841 15 C pz
422 0.741570 16 C pz 206 -0.634589 8 C pz
Vector 176 Occ=0.000000D+00 E= 7.023963D-01
MO Center= 8.1D-02, -3.6D-01, -3.5D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 18.945060 6 C py 286 17.724665 11 C py
257 15.241537 10 C s 176 -15.085832 7 C s
446 12.223410 17 C s 41 -12.004213 2 C s
205 11.135586 8 C py 420 7.901625 16 C px
149 -7.458995 6 C s 394 7.375871 15 C py
Vector 177 Occ=0.000000D+00 E= 7.057531D-01
MO Center= -2.6D-01, -4.2D-01, 6.6D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 11.082686 11 C py 420 8.650885 16 C px
419 8.163958 16 C s 338 -7.418951 13 C s
446 7.380244 17 C s 151 7.211442 6 C py
392 -7.211714 15 C s 549 5.848276 25 H s
258 5.428461 10 C px 177 -5.331475 7 C px
Vector 178 Occ=0.000000D+00 E= 7.130285D-01
MO Center= -3.1D-01, 1.1D+00, -2.5D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 6.151597 7 C pz 152 -3.046137 6 C pz
44 -2.787422 2 C pz 206 -2.422798 8 C pz
287 -1.913539 11 C pz 125 1.722243 5 C pz
341 1.529571 13 C pz 98 -1.345789 4 C pz
71 1.216282 3 C pz 40 -1.085853 2 C pz
Vector 179 Occ=0.000000D+00 E= 7.183562D-01
MO Center= 2.0D-03, -1.6D-01, 3.0D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.461041 7 C pz 152 -2.021928 6 C pz
206 -1.511430 8 C pz 395 1.335154 15 C pz
341 -1.156924 13 C pz 67 1.068931 3 C pz
40 -1.063420 2 C pz 391 -1.067878 15 C pz
422 -0.870787 16 C pz 260 0.863544 10 C pz
Vector 180 Occ=0.000000D+00 E= 7.229456D-01
MO Center= 2.4D-01, -6.4D-01, -1.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 3.795934 10 C pz 287 -2.626364 11 C pz
395 -2.262863 15 C pz 449 -2.143155 17 C pz
422 2.108290 16 C pz 341 1.895368 13 C pz
44 1.511748 2 C pz 71 -1.150268 3 C pz
391 1.108959 15 C pz 206 -1.098730 8 C pz
Vector 181 Occ=0.000000D+00 E= 7.253450D-01
MO Center= -7.5D-01, 5.2D-01, 2.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -17.646797 11 C py 149 17.137336 6 C s
257 -14.535547 10 C s 176 14.030266 7 C s
95 -13.070655 4 C s 151 -12.168209 6 C py
41 11.705800 2 C s 43 10.766627 2 C py
446 -8.693582 17 C s 392 -8.505891 15 C s
Vector 182 Occ=0.000000D+00 E= 7.295792D-01
MO Center= -5.6D-01, 4.4D-01, -2.0D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 11.417633 7 C s 257 -10.361125 10 C s
41 7.971729 2 C s 338 -8.003892 13 C s
43 7.521824 2 C py 149 7.500282 6 C s
419 7.431558 16 C s 95 -7.271218 4 C s
151 -6.933380 6 C py 69 6.885225 3 C px
Vector 183 Occ=0.000000D+00 E= 7.414460D-01
MO Center= 4.1D-02, 7.0D-01, 2.3D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 13.477932 7 C s 286 -13.113196 11 C py
257 -12.025636 10 C s 178 -7.229949 7 C py
446 -7.016032 17 C s 205 -6.910093 8 C py
151 -6.517190 6 C py 95 6.403189 4 C s
258 6.157171 10 C px 68 -6.083182 3 C s
Vector 184 Occ=0.000000D+00 E= 7.438081D-01
MO Center= 3.2D-01, -3.8D-01, 1.3D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 15.389199 6 C py 286 12.599243 11 C py
446 12.526538 17 C s 257 10.832406 10 C s
205 9.358479 8 C py 394 9.235238 15 C py
420 9.200760 16 C px 393 9.072858 15 C px
419 8.162925 16 C s 176 -8.005449 7 C s
Vector 185 Occ=0.000000D+00 E= 7.445177D-01
MO Center= -3.3D-01, 3.5D-01, -1.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 6.225385 10 C pz 287 -3.829616 11 C pz
449 -2.699138 17 C pz 206 -2.476649 8 C pz
341 1.800189 13 C pz 125 1.718261 5 C pz
179 1.627985 7 C pz 98 -1.533354 4 C pz
152 -1.419633 6 C pz 71 1.153589 3 C pz
Vector 186 Occ=0.000000D+00 E= 7.592874D-01
MO Center= -1.8D-01, 2.9D-01, 8.2D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 11.485511 13 C s 419 -10.213450 16 C s
284 9.728216 11 C s 176 -8.658340 7 C s
69 -8.078537 3 C px 340 -7.949891 13 C py
286 7.207961 11 C py 124 6.838276 5 C py
393 -6.831954 15 C px 41 -6.240957 2 C s
Vector 187 Occ=0.000000D+00 E= 7.614526D-01
MO Center= -4.8D-02, -1.2D-01, -5.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 2.185391 11 C pz 152 -1.709221 6 C pz
341 -1.338024 13 C pz 175 1.054115 7 C pz
44 0.986372 2 C pz 148 0.971430 6 C pz
422 -0.913540 16 C pz 40 -0.818777 2 C pz
125 0.799195 5 C pz 395 0.799003 15 C pz
Vector 188 Occ=0.000000D+00 E= 7.681056D-01
MO Center= 2.0D-01, -2.8D-01, 1.3D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 15.712914 4 C s 151 14.026514 6 C py
149 -13.746968 6 C s 41 -12.788804 2 C s
257 12.207086 10 C s 286 12.205467 11 C py
176 -11.947226 7 C s 205 9.140397 8 C py
177 8.032986 7 C px 446 7.918483 17 C s
Vector 189 Occ=0.000000D+00 E= 7.686317D-01
MO Center= -7.0D-02, -7.9D-01, 1.2D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 1.694385 11 C pz 445 1.375415 17 C pz
152 -1.040145 6 C pz 341 -0.991011 13 C pz
283 -0.901861 11 C pz 418 -0.854239 16 C pz
449 -0.819382 17 C pz 44 0.800114 2 C pz
256 -0.803576 10 C pz 148 0.706498 6 C pz
Vector 190 Occ=0.000000D+00 E= 7.750483D-01
MO Center= -1.4D-01, -7.9D-01, 4.2D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.527923 7 C pz 152 -2.191340 6 C pz
44 -2.059488 2 C pz 202 -1.356718 8 C pz
422 1.228810 16 C pz 337 -1.200899 13 C pz
395 -1.134189 15 C pz 287 1.127564 11 C pz
71 1.112062 3 C pz 260 -1.092190 10 C pz
Vector 191 Occ=0.000000D+00 E= 7.804895D-01
MO Center= 9.5D-02, 1.0D+00, -2.4D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 19.377509 7 C s 151 -17.289742 6 C py
257 -16.513960 10 C s 338 -14.907449 13 C s
419 13.234672 16 C s 284 -12.414808 11 C s
41 12.070578 2 C s 205 -11.968177 8 C py
286 -11.648198 11 C py 97 -11.234051 4 C py
Vector 192 Occ=0.000000D+00 E= 7.831547D-01
MO Center= 3.7D-01, -5.0D-01, 3.6D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.598603 7 C pz 152 -2.165222 6 C pz
287 1.814558 11 C pz 206 -1.572103 8 C pz
337 -1.525480 13 C pz 449 1.243979 17 C pz
260 -1.092764 10 C pz 40 -0.938777 2 C pz
202 0.781143 8 C pz 391 0.763818 15 C pz
Vector 193 Occ=0.000000D+00 E= 7.964618D-01
MO Center= -2.8D-01, 1.5D+00, -2.9D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 30.193427 4 C s 392 19.275611 15 C s
149 -17.851197 6 C s 43 -14.984603 2 C py
69 -11.078593 3 C px 178 10.535477 7 C py
203 -10.178030 8 C s 177 9.540458 7 C px
41 -8.903600 2 C s 286 8.502863 11 C py
Vector 194 Occ=0.000000D+00 E= 8.018260D-01
MO Center= 6.2D-01, 1.7D+00, 4.2D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -1.677326 11 C pz 260 1.600169 10 C pz
449 -1.400164 17 C pz 341 1.331611 13 C pz
422 1.143758 16 C pz 395 -1.034573 15 C pz
179 -0.838641 7 C pz 283 0.815811 11 C pz
445 0.790844 17 C pz 67 -0.683056 3 C pz
Vector 195 Occ=0.000000D+00 E= 8.084577D-01
MO Center= 1.8D-01, -1.8D+00, 5.1D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 11.591129 10 C s 122 -11.478582 5 C s
421 -11.457317 16 C py 68 11.300702 3 C s
394 11.227301 15 C py 446 11.114226 17 C s
205 10.407151 8 C py 95 -9.879131 4 C s
96 9.905511 4 C px 393 8.927678 15 C px
Vector 196 Occ=0.000000D+00 E= 8.185981D-01
MO Center= 8.5D-02, -5.1D-01, 1.4D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 3.560810 10 C pz 449 -2.435950 17 C pz
287 -2.420264 11 C pz 179 -1.961855 7 C pz
152 1.727672 6 C pz 256 -1.461311 10 C pz
422 1.125884 16 C pz 341 0.895540 13 C pz
148 -0.872997 6 C pz 125 -0.783341 5 C pz
Vector 197 Occ=0.000000D+00 E= 8.303405D-01
MO Center= 9.5D-02, 4.2D-01, 3.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -5.248799 11 C pz 260 5.208214 10 C pz
152 4.772709 6 C pz 179 -4.510796 7 C pz
44 2.503859 2 C pz 341 2.459881 13 C pz
125 -2.261004 5 C pz 449 -1.917583 17 C pz
175 1.884116 7 C pz 148 -1.562340 6 C pz
Vector 198 Occ=0.000000D+00 E= 8.337918D-01
MO Center= 3.7D-01, 2.1D+00, 1.5D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 38.988980 4 C s 149 -18.297212 6 C s
392 15.876706 15 C s 43 -13.314500 2 C py
203 -12.942973 8 C s 96 -12.842649 4 C px
97 -12.354298 4 C py 448 11.903654 17 C py
41 -10.059725 2 C s 69 -9.879553 3 C px
Vector 199 Occ=0.000000D+00 E= 8.440925D-01
MO Center= -8.5D-01, 2.8D-01, 1.0D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.225780 7 C pz 179 -0.992144 7 C pz
445 0.995566 17 C pz 44 0.791712 2 C pz
283 0.760045 11 C pz 40 -0.739226 2 C pz
152 0.711625 6 C pz 449 -0.671990 17 C pz
422 0.665737 16 C pz 496 0.633426 19 H pz
Vector 200 Occ=0.000000D+00 E= 8.506781D-01
MO Center= 4.2D-01, 5.7D-02, -9.0D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 14.566448 4 C s 176 9.599327 7 C s
178 -9.276427 7 C py 419 9.229936 16 C s
257 -8.655801 10 C s 338 -8.161639 13 C s
258 7.410538 10 C px 97 -6.586638 4 C py
259 -6.409360 10 C py 284 -6.279496 11 C s
Vector 201 Occ=0.000000D+00 E= 8.572413D-01
MO Center= 9.5D-01, -1.8D+00, -3.5D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 12.785539 7 C s 419 12.186081 16 C s
338 -12.020549 13 C s 95 -11.152902 4 C s
257 -10.891121 10 C s 205 -10.089231 8 C py
41 9.411814 2 C s 258 8.924669 10 C px
43 8.645032 2 C py 177 -8.311170 7 C px
Vector 202 Occ=0.000000D+00 E= 8.658205D-01
MO Center= -3.1D-01, 1.1D+00, 9.9D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 17.522946 4 C s 69 -7.754769 3 C px
448 7.734875 17 C py 43 -6.706765 2 C py
123 -6.699730 5 C px 420 -6.345551 16 C px
64 5.861067 3 C s 177 -5.784270 7 C px
257 -5.700903 10 C s 91 -5.568781 4 C s
Vector 203 Occ=0.000000D+00 E= 8.666546D-01
MO Center= 3.6D-01, -8.6D-01, 2.2D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.458578 7 C pz 314 1.327496 12 O pz
148 -1.318635 6 C pz 283 -1.239933 11 C pz
206 -1.231406 8 C pz 256 1.035567 10 C pz
260 0.941923 10 C pz 175 0.937068 7 C pz
287 -0.842163 11 C pz 152 -0.732506 6 C pz
Vector 204 Occ=0.000000D+00 E= 8.711949D-01
MO Center= 2.9D-01, 1.5D+00, -2.9D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 6.589553 4 C s 68 5.510770 3 C s
421 -5.028356 16 C py 123 4.648656 5 C px
257 4.075466 10 C s 65 -3.877045 3 C px
178 3.530087 7 C py 39 -3.484448 2 C py
14 3.442921 1 O s 174 -3.411557 7 C py
Vector 205 Occ=0.000000D+00 E= 8.765683D-01
MO Center= 8.5D-01, -2.2D+00, 3.9D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 15.074404 6 C s 286 -13.389357 11 C py
95 -11.203928 4 C s 394 -10.529679 15 C py
176 9.889090 7 C s 259 -9.664266 10 C py
392 -9.708211 15 C s 122 8.809441 5 C s
257 -8.331747 10 C s 68 -7.399614 3 C s
Vector 206 Occ=0.000000D+00 E= 8.826085D-01
MO Center= 1.1D-03, 2.4D+00, -7.7D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -9.263248 3 C s 64 8.912632 3 C s
151 8.533725 6 C py 69 -8.165735 3 C px
205 -8.011368 8 C py 122 7.760387 5 C s
95 6.443905 4 C s 70 5.866164 3 C py
286 5.854539 11 C py 92 4.899308 4 C px
Vector 207 Occ=0.000000D+00 E= 8.921134D-01
MO Center= -2.9D-01, 3.0D-02, 5.6D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -0.774611 3 C pz 148 -0.735468 6 C pz
40 0.726823 2 C pz 121 0.667714 5 C pz
337 -0.626422 13 C pz 418 0.613304 16 C pz
283 0.594918 11 C pz 125 -0.555495 5 C pz
152 0.534452 6 C pz 445 -0.454943 17 C pz
Vector 208 Occ=0.000000D+00 E= 8.964175D-01
MO Center= 2.0D-01, -2.0D-01, 2.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 6.957019 15 C s 151 -5.059133 6 C py
415 -4.923792 16 C s 118 4.883378 5 C s
70 -4.541063 3 C py 205 4.483150 8 C py
258 -4.086617 10 C px 259 -3.627965 10 C py
123 3.245203 5 C px 286 -3.111682 11 C py
Vector 209 Occ=0.000000D+00 E= 9.071211D-01
MO Center= 2.5D-02, -3.6D-01, 6.7D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 15.223232 13 C s 419 -15.248090 16 C s
176 -10.864532 7 C s 393 -9.403277 15 C px
340 -7.442983 13 C py 43 -7.168915 2 C py
284 6.778288 11 C s 257 6.678126 10 C s
41 -6.560294 2 C s 259 5.863243 10 C py
Vector 210 Occ=0.000000D+00 E= 9.141324D-01
MO Center= 8.3D-02, -3.8D-01, -6.0D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 9.150691 11 C py 284 6.799728 11 C s
68 -6.756807 3 C s 151 5.908198 6 C py
69 -5.651081 3 C px 122 5.117619 5 C s
392 -5.090831 15 C s 96 -4.748567 4 C px
177 -4.716440 7 C px 124 4.597244 5 C py
Vector 211 Occ=0.000000D+00 E= 9.163631D-01
MO Center= 2.4D-01, 2.2D-01, 6.7D-04, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 1.743911 10 C pz 283 -1.651695 11 C pz
148 -1.200818 6 C pz 337 1.130127 13 C pz
202 -1.016684 8 C pz 175 0.906395 7 C pz
121 0.796337 5 C pz 391 -0.741529 15 C pz
179 0.687435 7 C pz 445 -0.659303 17 C pz
Vector 212 Occ=0.000000D+00 E= 9.191664D-01
MO Center= 7.1D-01, -1.9D-02, 1.7D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 23.379958 4 C s 392 12.735099 15 C s
118 9.805761 5 C s 151 -9.740807 6 C py
149 -9.022629 6 C s 420 -8.633893 16 C px
43 -7.715938 2 C py 177 7.677501 7 C px
203 -7.348991 8 C s 284 -7.052263 11 C s
Vector 213 Occ=0.000000D+00 E= 9.242580D-01
MO Center= 4.9D-01, 1.1D+00, -2.4D-04, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 13.657413 8 C py 68 8.309122 3 C s
177 8.257975 7 C px 259 -7.811292 10 C py
258 -6.273273 10 C px 122 -6.082713 5 C s
446 5.982338 17 C s 178 -5.143134 7 C py
173 4.943657 7 C px 145 -4.546319 6 C s
Vector 214 Occ=0.000000D+00 E= 9.324223D-01
MO Center= -6.2D-01, 8.1D-01, -2.3D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.708893 8 C pz 256 -1.693584 10 C pz
283 1.554950 11 C pz 175 -1.063863 7 C pz
94 -0.850257 4 C pz 314 -0.842135 12 O pz
67 0.794099 3 C pz 152 0.686061 6 C pz
148 0.630155 6 C pz 233 -0.538164 9 O pz
Vector 215 Occ=0.000000D+00 E= 9.387791D-01
MO Center= 3.1D-02, -4.1D-01, 9.3D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 7.715097 6 C py 419 6.738268 16 C s
420 6.290394 16 C px 393 6.126040 15 C px
446 6.036094 17 C s 258 5.722959 10 C px
338 -5.600671 13 C s 199 5.492232 8 C s
95 -5.086819 4 C s 174 4.637903 7 C py
Vector 216 Occ=0.000000D+00 E= 9.445151D-01
MO Center= 5.6D-01, -2.1D-01, -5.7D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 27.765081 4 C s 151 -14.130276 6 C py
393 -12.332275 15 C px 420 -12.246755 16 C px
448 10.890565 17 C py 203 -9.746620 8 C s
43 -9.404581 2 C py 340 -9.250993 13 C py
69 -9.157351 3 C px 388 -8.855075 15 C s
Vector 217 Occ=0.000000D+00 E= 9.495177D-01
MO Center= 2.0D-01, 6.9D-01, -4.2D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.634506 2 C py 65 7.128558 3 C px
95 -7.107971 4 C s 43 6.840777 2 C py
147 -6.853023 6 C py 174 6.023948 7 C py
118 5.953815 5 C s 120 -5.670982 5 C py
442 5.366686 17 C s 149 5.100980 6 C s
Vector 218 Occ=0.000000D+00 E= 9.606018D-01
MO Center= 3.7D-01, -1.4D+00, 1.7D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 0.774711 10 C pz 418 -0.578809 16 C pz
175 0.514021 7 C pz 148 -0.503418 6 C pz
391 0.453818 15 C pz 256 -0.447759 10 C pz
287 -0.438219 11 C pz 294 -0.428526 11 C d -1
337 -0.426641 13 C pz 395 -0.421729 15 C pz
Vector 219 Occ=0.000000D+00 E= 9.638561D-01
MO Center= -1.3D-01, -1.1D+00, 3.7D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
418 -1.019237 16 C pz 391 0.983353 15 C pz
148 -0.666852 6 C pz 175 0.653933 7 C pz
202 -0.619298 8 C pz 152 0.604499 6 C pz
287 -0.576771 11 C pz 445 0.559510 17 C pz
40 -0.504774 2 C pz 67 0.478668 3 C pz
Vector 220 Occ=0.000000D+00 E= 9.701066D-01
MO Center= 4.5D-01, -2.7D-01, -1.3D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 10.255251 4 C s 392 8.266224 15 C s
43 -8.063041 2 C py 146 7.922741 6 C px
173 6.800946 7 C px 149 -6.495325 6 C s
178 6.094711 7 C py 199 5.770270 8 C s
64 5.003270 3 C s 336 5.015849 13 C py
Vector 221 Occ=0.000000D+00 E= 9.949742D-01
MO Center= 6.8D-01, -4.9D-01, -1.8D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 11.132669 11 C py 151 9.361519 6 C py
176 -8.470091 7 C s 257 7.933206 10 C s
178 7.140146 7 C py 259 6.504059 10 C py
284 6.376044 11 C s 95 -5.798141 4 C s
334 5.047919 13 C s 38 4.869427 2 C px
Vector 222 Occ=0.000000D+00 E= 9.976560D-01
MO Center= -6.6D-03, 8.9D-01, -9.6D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 11.169728 12 O s 199 -10.038658 8 C s
259 -7.068034 10 C py 388 6.941328 15 C s
177 -6.823103 7 C px 68 -6.428259 3 C s
95 6.177552 4 C s 282 -5.815345 11 C py
147 5.473622 6 C py 178 -5.457377 7 C py
Vector 223 Occ=0.000000D+00 E= 9.990338D-01
MO Center= 6.2D-01, 3.1D-01, 9.6D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 -1.102505 15 C pz 337 1.083432 13 C pz
418 0.985398 16 C pz 283 -0.864076 11 C pz
256 0.787583 10 C pz 445 -0.771909 17 C pz
121 -0.572594 5 C pz 148 0.563052 6 C pz
125 0.414504 5 C pz 161 -0.411085 6 C d 1
Vector 224 Occ=0.000000D+00 E= 1.000158D+00
MO Center= 2.2D-01, -1.7D+00, -2.7D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
444 8.850790 17 C py 419 8.632249 16 C s
338 -8.284187 13 C s 416 -7.946091 16 C px
259 -7.857605 10 C py 253 -7.296307 10 C s
178 -6.997796 7 C py 393 6.795806 15 C px
176 5.997762 7 C s 335 5.806447 13 C px
Vector 225 Occ=0.000000D+00 E= 1.013837D+00
MO Center= -5.3D-01, -8.4D-01, 1.9D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
444 -8.994595 17 C py 95 8.551313 4 C s
281 -7.513585 11 C px 334 6.733253 13 C s
286 6.672232 11 C py 473 -6.689093 18 O s
149 -6.535816 6 C s 254 -6.541876 10 C px
230 6.225311 9 O s 255 -5.972564 10 C py
Vector 226 Occ=0.000000D+00 E= 1.036111D+00
MO Center= 4.0D-02, 1.3D+00, -8.8D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 11.506713 6 C py 419 10.734448 16 C s
446 9.483477 17 C s 286 9.391756 11 C py
393 8.853455 15 C px 313 8.649416 12 O py
420 7.950117 16 C px 178 -7.704638 7 C py
392 -7.633097 15 C s 281 7.433069 11 C px
Vector 227 Occ=0.000000D+00 E= 1.039697D+00
MO Center= -4.0D-02, 1.2D+00, -1.3D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 8.303456 8 C py 311 -6.735929 12 O s
176 -5.895539 7 C s 419 -5.862154 16 C s
257 5.722636 10 C s 200 -5.603102 8 C px
14 5.318067 1 O s 68 5.021481 3 C s
338 5.027063 13 C s 230 -4.918657 9 O s
Vector 228 Occ=0.000000D+00 E= 1.052134D+00
MO Center= 9.1D-02, -8.3D-01, -6.8D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
443 -8.532401 17 C px 199 7.987295 8 C s
415 7.972083 16 C s 313 7.926447 12 O py
255 -7.767100 10 C py 258 7.720395 10 C px
473 -7.353988 18 O s 254 7.200758 10 C px
392 -6.222863 15 C s 284 5.642994 11 C s
Vector 229 Occ=0.000000D+00 E= 1.055542D+00
MO Center= 3.4D-01, -6.5D-01, 2.0D-04, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.258431 7 C pz 337 -1.024534 13 C pz
40 -0.942946 2 C pz 202 -0.856350 8 C pz
67 0.845989 3 C pz 283 0.676584 11 C pz
287 0.595864 11 C pz 148 -0.562208 6 C pz
391 0.550040 15 C pz 121 0.505204 5 C pz
Vector 230 Occ=0.000000D+00 E= 1.067755D+00
MO Center= -4.4D-01, -7.5D-02, 8.0D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 8.094250 4 C s 41 -7.560091 2 C s
14 7.032175 1 O s 172 -6.339914 7 C s
205 6.024456 8 C py 286 5.475732 11 C py
38 5.414125 2 C px 69 -5.335764 3 C px
311 -5.133188 12 O s 338 5.135121 13 C s
Vector 231 Occ=0.000000D+00 E= 1.083444D+00
MO Center= -2.3D-01, 9.4D-01, -2.9D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.336657 7 C pz 40 -1.131678 2 C pz
256 0.954310 10 C pz 445 -0.815350 17 C pz
202 -0.808187 8 C pz 67 0.764648 3 C pz
506 -0.751619 20 H pz 418 0.536457 16 C pz
546 -0.531278 24 H pz 44 -0.492918 2 C pz
Vector 232 Occ=0.000000D+00 E= 1.086568D+00
MO Center= -9.5D-02, -1.0D+00, -1.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.462728 3 C s 205 13.094005 8 C py
122 -10.972303 5 C s 95 -10.280364 4 C s
285 -10.330571 11 C px 96 8.834758 4 C px
420 7.345488 16 C px 257 7.306929 10 C s
69 7.124620 3 C px 150 6.105904 6 C px
Vector 233 Occ=0.000000D+00 E= 1.092397D+00
MO Center= 1.1D-02, 3.5D-01, 2.5D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 8.731689 6 C py 311 7.990517 12 O s
37 7.909229 2 C s 118 -7.594935 5 C s
338 -7.107044 13 C s 176 6.943763 7 C s
419 6.924239 16 C s 286 -6.645909 11 C py
200 -6.371749 8 C px 43 6.056730 2 C py
Vector 234 Occ=0.000000D+00 E= 1.098495D+00
MO Center= -1.3D-01, 3.3D-01, 2.3D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 8.756367 4 C s 151 -6.404508 6 C py
38 5.581313 2 C px 415 5.362541 16 C s
146 5.114924 6 C px 64 -4.952979 3 C s
392 4.860911 15 C s 280 -4.506718 11 C s
443 -4.492159 17 C px 311 -4.090890 12 O s
Vector 235 Occ=0.000000D+00 E= 1.113150D+00
MO Center= 6.4D-01, -7.2D-01, 4.1D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 12.137458 3 C s 336 -11.550507 13 C py
281 11.429894 11 C px 176 -9.547211 7 C s
254 9.362723 10 C px 388 -8.794986 15 C s
286 8.672871 11 C py 91 -8.379350 4 C s
415 8.409245 16 C s 257 8.201793 10 C s
Vector 236 Occ=0.000000D+00 E= 1.120766D+00
MO Center= 9.9D-01, 2.1D+00, -3.0D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.051128 5 C pz 94 -1.711581 4 C pz
148 -1.265611 6 C pz 256 -1.000259 10 C pz
526 -0.998871 22 H pz 67 0.983413 3 C pz
445 0.738758 17 C pz 506 -0.564865 20 H pz
105 0.521962 4 C d -1 98 0.496076 4 C pz
Vector 237 Occ=0.000000D+00 E= 1.130732D+00
MO Center= -1.9D-01, -1.7D-01, 3.6D-04, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.674248 3 C s 122 -10.226323 5 C s
177 8.770906 7 C px 257 8.035254 10 C s
205 7.633466 8 C py 176 -7.531417 7 C s
258 -7.269495 10 C px 282 -6.527626 11 C py
392 6.475637 15 C s 311 5.914115 12 O s
Vector 238 Occ=0.000000D+00 E= 1.132453D+00
MO Center= 2.3D-01, 1.3D+00, -4.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 1.332273 10 C pz 67 1.285419 3 C pz
94 -1.287153 4 C pz 152 -1.211782 6 C pz
283 -1.163692 11 C pz 179 1.110208 7 C pz
148 0.889980 6 C pz 175 -0.826472 7 C pz
287 0.584792 11 C pz 132 0.576344 5 C d -1
Vector 239 Occ=0.000000D+00 E= 1.139352D+00
MO Center= -3.6D-01, -7.7D-01, 1.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 10.557781 16 C s 258 10.224634 10 C px
338 -8.794759 13 C s 205 -8.361829 8 C py
68 -7.871060 3 C s 201 -6.940914 8 C py
177 -5.770238 7 C px 335 -5.617783 13 C px
149 -5.359952 6 C s 286 5.158736 11 C py
Vector 240 Occ=0.000000D+00 E= 1.146381D+00
MO Center= 4.2D-01, -6.6D-01, -9.6D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 11.038521 6 C py 257 10.787525 10 C s
415 -10.456276 16 C s 205 10.060007 8 C py
446 9.550652 17 C s 37 8.918004 2 C s
122 -8.786101 5 C s 64 -8.618041 3 C s
68 8.545687 3 C s 442 8.585744 17 C s
Vector 241 Occ=0.000000D+00 E= 1.160538D+00
MO Center= 5.9D-01, -2.1D-01, 7.2D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -2.083966 11 C pz 260 1.899708 10 C pz
418 1.463026 16 C pz 391 -1.399488 15 C pz
341 1.028541 13 C pz 148 -0.981169 6 C pz
94 -0.936034 4 C pz 314 0.918761 12 O pz
445 -0.914198 17 C pz 175 0.858456 7 C pz
Vector 242 Occ=0.000000D+00 E= 1.177002D+00
MO Center= 4.4D-01, 1.2D+00, 4.0D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 14.057679 5 C s 91 -12.850041 4 C s
64 12.158840 3 C s 281 -9.897371 11 C px
37 -9.366346 2 C s 334 8.778634 13 C s
253 -8.675224 10 C s 172 -7.665716 7 C s
286 -7.528417 11 C py 176 7.380000 7 C s
Vector 243 Occ=0.000000D+00 E= 1.191377D+00
MO Center= 1.8D-01, -3.2D-01, -3.7D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.895962 2 C pz 121 0.639455 5 C pz
67 -0.618374 3 C pz 445 -0.621232 17 C pz
256 0.616051 10 C pz 546 -0.615496 24 H pz
536 -0.602150 23 H pz 80 -0.515470 3 C d 1
506 0.510140 20 H pz 337 -0.500646 13 C pz
Vector 244 Occ=0.000000D+00 E= 1.197788D+00
MO Center= 2.3D-01, -1.2D+00, 1.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 13.179300 8 C py 68 10.113424 3 C s
257 10.039488 10 C s 176 -9.810548 7 C s
419 -9.561872 16 C s 281 -8.709770 11 C px
334 8.410372 13 C s 415 7.849506 16 C s
122 -7.789202 5 C s 253 -7.560529 10 C s
Vector 245 Occ=0.000000D+00 E= 1.207174D+00
MO Center= 2.1D-04, 2.5D-01, -4.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.182009 7 C pz 206 -1.555508 8 C pz
44 -1.401264 2 C pz 260 1.233588 10 C pz
148 -1.224966 6 C pz 175 1.074283 7 C pz
152 -0.918426 6 C pz 314 0.877377 12 O pz
13 -0.818792 1 O pz 202 -0.806456 8 C pz
Vector 246 Occ=0.000000D+00 E= 1.221293D+00
MO Center= -1.5D-01, 1.7D+00, 1.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 13.378219 7 C s 253 13.289460 10 C s
442 -8.870130 17 C s 257 7.568808 10 C s
176 -7.064450 7 C s 286 7.050296 11 C py
64 -6.918502 3 C s 199 -6.785171 8 C s
39 6.699491 2 C py 68 6.255539 3 C s
Vector 247 Occ=0.000000D+00 E= 1.228193D+00
MO Center= -7.6D-01, 1.4D+00, -4.3D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 28.486870 2 C s 172 -14.983130 7 C s
174 -11.971220 7 C py 255 10.576331 10 C py
442 9.686881 17 C s 64 -9.244885 3 C s
173 8.781936 7 C px 39 -7.784294 2 C py
176 -6.888571 7 C s 444 6.902527 17 C py
Vector 248 Occ=0.000000D+00 E= 1.232698D+00
MO Center= -2.9D-02, -4.6D-02, 2.0D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 2.002960 10 C pz 287 -1.546903 11 C pz
44 1.134104 2 C pz 283 -1.125625 11 C pz
256 1.075834 10 C pz 445 -1.054162 17 C pz
314 0.972628 12 O pz 418 0.944589 16 C pz
449 -0.932463 17 C pz 13 0.915389 1 O pz
Vector 249 Occ=0.000000D+00 E= 1.241181D+00
MO Center= -5.0D-01, 2.1D-01, 4.0D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 26.760241 6 C s 173 -16.280916 7 C px
280 16.228495 11 C s 118 -16.050743 5 C s
253 -15.160182 10 C s 172 -14.076274 7 C s
64 -13.933778 3 C s 91 11.710120 4 C s
415 -10.732628 16 C s 146 -10.250308 6 C px
Vector 250 Occ=0.000000D+00 E= 1.242176D+00
MO Center= -1.6D+00, 1.5D+00, -3.1D-04, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.638247 2 C pz 179 -2.367328 7 C pz
13 1.820297 1 O pz 17 -1.369056 1 O pz
175 1.167605 7 C pz 71 -1.145440 3 C pz
40 -0.970928 2 C pz 152 0.909386 6 C pz
148 -0.695111 6 C pz 9 -0.654275 1 O pz
Vector 251 Occ=0.000000D+00 E= 1.257438D+00
MO Center= -6.6D-01, -1.3D+00, -1.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 21.464015 7 C s 442 21.295869 17 C s
145 -17.850097 6 C s 91 -13.185037 4 C s
64 11.952601 3 C s 205 -11.676339 8 C py
176 11.481874 7 C s 415 -11.433550 16 C s
257 -11.155755 10 C s 118 11.018502 5 C s
Vector 252 Occ=0.000000D+00 E= 1.269210D+00
MO Center= -8.8D-01, 5.6D-01, -2.1D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 10.247393 8 C py 199 9.847338 8 C s
64 9.696708 3 C s 91 -9.582109 4 C s
257 8.945439 10 C s 176 -8.850391 7 C s
388 8.815460 15 C s 68 7.188827 3 C s
177 6.860338 7 C px 335 6.246418 13 C px
Vector 253 Occ=0.000000D+00 E= 1.269775D+00
MO Center= -2.1D+00, -2.4D+00, 3.2D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 3.120393 17 C pz 260 -2.776921 10 C pz
472 2.111969 18 O pz 476 -1.646365 18 O pz
422 -1.309350 16 C pz 44 -0.953978 2 C pz
179 0.958336 7 C pz 287 0.829005 11 C pz
468 -0.739848 18 O pz 256 0.635775 10 C pz
Vector 254 Occ=0.000000D+00 E= 1.277909D+00
MO Center= 1.6D-01, 5.8D-02, -4.0D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 23.169046 11 C s 91 -19.386554 4 C s
118 18.751932 5 C s 145 -18.799048 6 C s
334 -17.047774 13 C s 388 16.957512 15 C s
415 -16.483050 16 C s 254 -15.515306 10 C px
64 13.209625 3 C s 172 10.840334 7 C s
Vector 255 Occ=0.000000D+00 E= 1.288141D+00
MO Center= -9.3D-01, 6.3D-02, 6.6D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 21.590058 10 C s 201 13.949466 8 C py
172 -13.581371 7 C s 37 9.195196 2 C s
173 9.130068 7 C px 91 8.983569 4 C s
254 -8.769778 10 C px 64 -8.708218 3 C s
442 -7.922707 17 C s 257 -7.242566 10 C s
Vector 256 Occ=0.000000D+00 E= 1.289544D+00
MO Center= -3.7D-01, -1.7D-02, -4.1D-04, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.543478 8 C pz 229 1.541433 9 O pz
233 -1.384060 9 O pz 310 -1.351030 12 O pz
314 1.098319 12 O pz 152 -0.852774 6 C pz
287 -0.593865 11 C pz 215 -0.545739 8 C d 1
225 -0.485004 9 O pz 306 0.451485 12 O pz
Vector 257 Occ=0.000000D+00 E= 1.303283D+00
MO Center= -5.4D-02, 4.7D-01, 7.9D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 22.870065 10 C s 388 -13.770297 15 C s
91 -13.075570 4 C s 64 12.875361 3 C s
280 -11.678499 11 C s 442 -11.116364 17 C s
199 -9.769899 8 C s 415 9.780785 16 C s
334 9.107478 13 C s 172 7.875385 7 C s
Vector 258 Occ=0.000000D+00 E= 1.313250D+00
MO Center= 5.0D-01, -1.5D+00, -4.9D-04, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -1.681547 11 C pz 341 1.637506 13 C pz
260 1.597222 10 C pz 206 -1.148630 8 C pz
449 -1.086667 17 C pz 364 1.073296 14 O pz
179 1.050332 7 C pz 445 1.020144 17 C pz
368 -0.943598 14 O pz 350 0.878582 13 C d 1
Vector 259 Occ=0.000000D+00 E= 1.315947D+00
MO Center= -3.2D-01, 1.2D+00, 1.0D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 -14.138769 11 C s 172 13.451454 7 C s
39 10.015795 2 C py 254 9.798984 10 C px
91 -8.961935 4 C s 334 8.117901 13 C s
201 -7.313257 8 C py 253 7.264058 10 C s
388 -7.099234 15 C s 442 -6.985078 17 C s
Vector 260 Occ=0.000000D+00 E= 1.328474D+00
MO Center= 4.0D-01, -3.3D-01, 2.2D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 2.101187 8 C pz 179 -1.587509 7 C pz
341 1.539396 13 C pz 229 1.357299 9 O pz
310 1.292264 12 O pz 152 1.268341 6 C pz
233 -1.202481 9 O pz 364 1.113438 14 O pz
368 -1.047637 14 O pz 148 -0.956564 6 C pz
Vector 261 Occ=0.000000D+00 E= 1.338393D+00
MO Center= 6.4D-01, -1.3D+00, -4.4D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 -18.032066 16 C s 145 16.975917 6 C s
172 -17.014851 7 C s 118 -14.957423 5 C s
91 13.409188 4 C s 64 -11.661303 3 C s
37 10.899564 2 C s 280 10.482597 11 C s
442 7.988226 17 C s 443 7.479944 17 C px
Vector 262 Occ=0.000000D+00 E= 1.349385D+00
MO Center= 1.0D+00, -9.2D-01, 3.7D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 13.448195 2 C s 64 -12.924357 3 C s
174 -8.926163 7 C py 253 -8.874525 10 C s
145 8.815451 6 C s 335 8.243934 13 C px
38 7.563860 2 C px 388 7.394013 15 C s
280 6.878881 11 C s 201 -6.285260 8 C py
Vector 263 Occ=0.000000D+00 E= 1.356169D+00
MO Center= 4.0D-01, 2.1D+00, -3.6D-04, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.126088 7 C pz 132 -0.958098 5 C d -1
152 -0.895123 6 C pz 51 -0.868412 2 C d -1
78 -0.758370 3 C d -1 134 -0.712355 5 C d 1
107 -0.688111 4 C d 1 67 0.639659 3 C pz
53 0.563979 2 C d 1 188 -0.501809 7 C d 1
Vector 264 Occ=0.000000D+00 E= 1.367371D+00
MO Center= 2.0D-01, -6.0D-01, 1.4D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 1.073074 10 C pz 456 -0.822946 17 C d -1
202 -0.733245 8 C pz 260 -0.712396 10 C pz
348 -0.709758 13 C d -1 152 -0.621922 6 C pz
472 0.549285 18 O pz 134 -0.541026 5 C d 1
404 0.539477 15 C d 1 78 -0.531478 3 C d -1
Vector 265 Occ=0.000000D+00 E= 1.367626D+00
MO Center= 2.3D-01, -8.7D-01, -1.9D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -20.533761 15 C s 415 19.400328 16 C s
334 19.032957 13 C s 255 -15.669909 10 C py
442 -13.972497 17 C s 199 13.636517 8 C s
282 10.368250 11 C py 389 8.588456 15 C px
443 -8.482162 17 C px 416 8.288898 16 C px
Vector 266 Occ=0.000000D+00 E= 1.374230D+00
MO Center= 2.0D+00, -1.2D+00, 7.1D-04, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 3.104598 11 C pz 341 -3.089012 13 C pz
260 -2.020673 10 C pz 364 -1.599811 14 O pz
368 1.435417 14 O pz 395 1.418806 15 C pz
310 1.078805 12 O pz 314 -0.966842 12 O pz
449 0.879744 17 C pz 337 0.853908 13 C pz
Vector 267 Occ=0.000000D+00 E= 1.377845D+00
MO Center= 6.3D-02, 3.6D-01, -1.5D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 23.408931 10 C s 442 -18.853294 17 C s
37 15.833253 2 C s 255 -15.463593 10 C py
174 -14.727225 7 C py 64 -9.861822 3 C s
282 9.863601 11 C py 388 -9.868137 15 C s
444 -9.851140 17 C py 147 9.565023 6 C py
Vector 268 Occ=0.000000D+00 E= 1.383119D+00
MO Center= 4.6D-01, 9.5D-01, 8.1D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 18.738339 5 C s 199 18.746939 8 C s
174 18.570690 7 C py 37 -16.157322 2 C s
145 -12.730222 6 C s 147 -12.771948 6 C py
253 -11.126425 10 C s 64 9.883430 3 C s
91 -9.235161 4 C s 173 8.703333 7 C px
Vector 269 Occ=0.000000D+00 E= 1.390483D+00
MO Center= 5.5D-01, 4.3D-01, -6.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 11.927885 7 C s 442 11.293888 17 C s
146 8.320404 6 C px 91 8.013613 4 C s
280 -7.494909 11 C s 255 6.424004 10 C py
64 -5.596696 3 C s 118 -5.395233 5 C s
392 5.302182 15 C s 173 5.190925 7 C px
Vector 270 Occ=0.000000D+00 E= 1.405103D+00
MO Center= -4.1D-02, 8.4D-01, -4.2D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.755126 7 C pz 260 -1.453254 10 C pz
287 1.449278 11 C pz 152 -1.286488 6 C pz
175 -1.251247 7 C pz 449 0.999349 17 C pz
44 -0.990427 2 C pz 80 0.902067 3 C d 1
51 -0.819895 2 C d -1 161 0.715851 6 C d 1
Vector 271 Occ=0.000000D+00 E= 1.407461D+00
MO Center= 2.4D-02, 1.3D+00, 2.2D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 -14.094093 10 C py 199 13.981551 8 C s
172 -12.122525 7 C s 442 -10.621183 17 C s
64 10.560580 3 C s 145 -10.324759 6 C s
120 -8.518223 5 C py 39 -8.426945 2 C py
200 6.601000 8 C px 37 6.201815 2 C s
Vector 272 Occ=0.000000D+00 E= 1.410445D+00
MO Center= 4.0D-01, -3.4D-01, 2.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 1.061765 15 C d 1 431 0.875522 16 C d 1
186 -0.833899 7 C d -1 107 -0.821686 4 C d 1
267 -0.678856 10 C d -1 337 0.679309 13 C pz
40 0.644400 2 C pz 80 -0.544782 3 C d 1
445 -0.518975 17 C pz 152 0.428226 6 C pz
Vector 273 Occ=0.000000D+00 E= 1.411095D+00
MO Center= -1.8D-01, 5.8D-01, 5.2D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 9.728279 8 C s 253 -6.377950 10 C s
172 -6.309165 7 C s 200 5.710536 8 C px
255 -5.195920 10 C py 39 -4.759100 2 C py
68 4.759301 3 C s 120 4.760235 5 C py
65 -4.451498 3 C px 415 4.465273 16 C s
Vector 274 Occ=0.000000D+00 E= 1.418334D+00
MO Center= 1.7D-01, -2.0D+00, -2.6D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 -9.967515 5 C s 257 9.706942 10 C s
389 -9.342471 15 C px 37 9.283862 2 C s
176 -8.914078 7 C s 205 8.501165 8 C py
416 -8.360588 16 C px 145 8.160881 6 C s
68 7.693005 3 C s 174 -7.343813 7 C py
Vector 275 Occ=0.000000D+00 E= 1.426732D+00
MO Center= 3.0D-01, 2.4D-02, -6.2D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 14.225121 4 C s 149 -8.792121 6 C s
442 -8.043549 17 C s 392 6.457991 15 C s
415 5.704461 16 C s 43 -4.935827 2 C py
284 -4.871209 11 C s 334 -4.775200 13 C s
280 4.710193 11 C s 443 -4.467795 17 C px
Vector 276 Occ=0.000000D+00 E= 1.427454D+00
MO Center= -1.5D-01, 2.1D+00, 4.0D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 14.854718 8 C s 118 -11.259179 5 C s
95 9.549412 4 C s 174 9.414216 7 C py
39 9.107663 2 C py 68 -8.967528 3 C s
96 -7.046409 4 C px 200 6.982755 8 C px
254 6.780803 10 C px 65 6.734438 3 C px
Vector 277 Occ=0.000000D+00 E= 1.444581D+00
MO Center= 8.6D-01, 3.8D-01, -2.1D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -9.430492 5 C s 118 9.132719 5 C s
149 -8.811778 6 C s 392 8.662552 15 C s
91 -8.540327 4 C s 68 7.950105 3 C s
340 6.906573 13 C py 97 -6.135980 4 C py
95 6.017305 4 C s 284 -5.899755 11 C s
Vector 278 Occ=0.000000D+00 E= 1.459440D+00
MO Center= 3.4D-01, 1.1D+00, -4.5D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.014108 3 C d -1 256 0.970774 10 C pz
105 -0.880590 4 C d -1 310 -0.713798 12 O pz
296 -0.678885 11 C d 1 456 -0.626577 17 C d -1
132 -0.621454 5 C d -1 159 -0.613087 6 C d -1
148 -0.564484 6 C pz 431 -0.566639 16 C d 1
Vector 279 Occ=0.000000D+00 E= 1.460972D+00
MO Center= 4.9D-01, -1.7D+00, 6.5D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 17.067864 13 C s 280 -11.846506 11 C s
37 -9.587988 2 C s 173 -9.559790 7 C px
390 -8.451978 15 C py 442 -8.343058 17 C s
335 -8.290281 13 C px 254 8.142515 10 C px
419 8.078249 16 C s 444 8.107974 17 C py
Vector 280 Occ=0.000000D+00 E= 1.466105D+00
MO Center= 3.8D-02, -1.0D+00, 3.7D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 1.202645 11 C pz 260 -1.054107 10 C pz
283 -0.946314 11 C pz 269 -0.780339 10 C d 1
429 -0.726238 16 C d -1 152 -0.710010 6 C pz
431 -0.704971 16 C d 1 188 0.688161 7 C d 1
213 -0.680710 8 C d -1 402 0.647043 15 C d -1
Vector 281 Occ=0.000000D+00 E= 1.470631D+00
MO Center= -3.6D-02, 9.2D-01, -1.1D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 10.222968 4 C s 419 -9.038448 16 C s
37 -8.789374 2 C s 338 8.058870 13 C s
174 7.554719 7 C py 420 -7.251358 16 C px
199 6.943649 8 C s 393 -6.835660 15 C px
43 -6.641389 2 C py 145 6.457831 6 C s
Vector 282 Occ=0.000000D+00 E= 1.482978D+00
MO Center= 1.6D-01, 4.1D-01, 1.0D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 15.969992 8 C s 172 -11.335852 7 C s
334 8.883127 13 C s 37 8.782170 2 C s
286 8.667305 11 C py 257 8.509028 10 C s
442 -8.522894 17 C s 255 -8.154955 10 C py
446 7.656235 17 C s 151 7.530316 6 C py
Vector 283 Occ=0.000000D+00 E= 1.491275D+00
MO Center= 2.3D-01, 3.2D-01, 1.0D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 15.998394 8 C s 151 -12.909363 6 C py
257 -9.962166 10 C s 174 8.811419 7 C py
176 8.698194 7 C s 145 -8.316941 6 C s
286 -7.660711 11 C py 446 -7.515927 17 C s
253 -7.289245 10 C s 41 7.047937 2 C s
Vector 284 Occ=0.000000D+00 E= 1.503191D+00
MO Center= -2.1D-01, -2.3D-01, -1.9D-04, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -1.134043 10 C d -1 202 1.093442 8 C pz
186 0.982511 7 C d -1 215 -0.985546 8 C d 1
404 0.598881 15 C d 1 206 -0.575568 8 C pz
107 0.553442 4 C d 1 431 0.510515 16 C d 1
152 -0.504043 6 C pz 134 -0.491509 5 C d 1
Vector 285 Occ=0.000000D+00 E= 1.508690D+00
MO Center= 2.3D-01, 1.7D+00, 6.4D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 -12.631900 5 C s 37 12.463540 2 C s
91 10.573099 4 C s 66 8.093279 3 C py
172 8.088830 7 C s 64 -7.913348 3 C s
93 -7.758654 4 C py 146 7.465885 6 C px
173 6.112079 7 C px 145 -5.190644 6 C s
Vector 286 Occ=0.000000D+00 E= 1.510472D+00
MO Center= 1.1D-01, 3.1D-01, 5.4D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 14.400084 10 C px 444 14.083034 17 C py
95 -12.668002 4 C s 255 9.999899 10 C py
281 10.011695 11 C px 442 9.702621 17 C s
416 -8.749662 16 C px 280 -8.141657 11 C s
420 7.966725 16 C px 39 -7.807495 2 C py
Vector 287 Occ=0.000000D+00 E= 1.533221D+00
MO Center= 8.4D-01, -1.4D+00, -2.8D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 11.114920 11 C s 336 -7.379098 13 C py
254 -7.146101 10 C px 95 -6.142613 4 C s
388 -5.952954 15 C s 338 -5.703124 13 C s
43 5.217533 2 C py 419 5.070395 16 C s
37 4.921345 2 C s 91 4.902302 4 C s
Vector 288 Occ=0.000000D+00 E= 1.543666D+00
MO Center= 3.7D-01, -1.1D+00, 1.1D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 9.915803 7 C s 338 -9.549002 13 C s
419 9.342773 16 C s 146 9.090180 6 C px
442 8.756295 17 C s 39 -7.806139 2 C py
120 7.767464 5 C py 286 -7.458414 11 C py
173 7.360389 7 C px 257 -7.113516 10 C s
Vector 289 Occ=0.000000D+00 E= 1.553340D+00
MO Center= -3.8D-02, -1.2D+00, 6.0D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 16.428076 17 C s 334 -13.868375 13 C s
281 11.863386 11 C px 254 11.686007 10 C px
173 -8.921513 7 C px 415 -8.863240 16 C s
417 -8.311359 16 C py 146 -7.143729 6 C px
253 6.196796 10 C s 39 6.048553 2 C py
Vector 290 Occ=0.000000D+00 E= 1.566278D+00
MO Center= -1.2D+00, 1.5D+00, -2.1D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 9.191532 7 C px 254 -9.161215 10 C px
201 8.228382 8 C py 146 7.967344 6 C px
37 7.027545 2 C s 69 6.991499 3 C px
281 -6.143085 11 C px 64 -5.905094 3 C s
199 -5.874157 8 C s 340 5.813606 13 C py
Vector 291 Occ=0.000000D+00 E= 1.572882D+00
MO Center= -6.4D-01, -5.9D-01, -9.7D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.406988 8 C s 95 6.746838 4 C s
174 6.075293 7 C py 340 -5.144319 13 C py
388 5.153320 15 C s 420 -4.629842 16 C px
253 -4.598435 10 C s 68 -4.533713 3 C s
145 -4.466780 6 C s 448 4.482965 17 C py
Vector 292 Occ=0.000000D+00 E= 1.597825D+00
MO Center= 4.3D-01, 1.8D+00, 9.7D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.430671 6 C pz 125 -1.274948 5 C pz
71 -1.198954 3 C pz 98 1.201944 4 C pz
134 1.204416 5 C d 1 44 1.163426 2 C pz
148 -1.149281 6 C pz 105 1.131673 4 C d -1
179 -1.077430 7 C pz 67 1.007871 3 C pz
Vector 293 Occ=0.000000D+00 E= 1.598484D+00
MO Center= 8.4D-01, 2.8D+00, -1.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 18.340683 4 C s 149 -11.596916 6 C s
43 -9.890146 2 C py 69 -9.489702 3 C px
286 7.894122 11 C py 41 -7.622584 2 C s
392 7.504792 15 C s 96 -7.404227 4 C px
199 6.461307 8 C s 203 -6.363481 8 C s
Vector 294 Occ=0.000000D+00 E= 1.600161D+00
MO Center= -1.3D+00, -2.0D+00, 6.7D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 -11.135938 17 C s 280 10.577641 11 C s
173 10.273676 7 C px 254 -9.380919 10 C px
420 -8.379179 16 C px 37 7.694480 2 C s
151 -7.633971 6 C py 255 -7.368421 10 C py
172 -7.328671 7 C s 39 -6.988304 2 C py
Vector 295 Occ=0.000000D+00 E= 1.615741D+00
MO Center= 4.7D-01, -2.4D+00, 2.8D-04, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 -1.314503 16 C d -1 337 -1.286407 13 C pz
402 1.287429 15 C d -1 422 1.263361 16 C pz
445 1.265574 17 C pz 283 1.233387 11 C pz
449 -1.209001 17 C pz 341 1.199011 13 C pz
395 -1.192771 15 C pz 418 -1.135316 16 C pz
Vector 296 Occ=0.000000D+00 E= 1.619066D+00
MO Center= 3.8D-01, -4.9D-01, -1.1D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -18.275347 11 C px 146 17.627169 6 C px
173 17.581651 7 C px 254 -16.376097 10 C px
174 -15.562027 7 C py 255 -15.635380 10 C py
444 -15.629920 17 C py 39 -14.894903 2 C py
37 13.956582 2 C s 147 12.825744 6 C py
Vector 297 Occ=0.000000D+00 E= 1.627443D+00
MO Center= -1.3D+00, 2.3D-01, 2.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 10.236469 8 C s 253 -9.198424 10 C s
254 8.686378 10 C px 172 -8.489483 7 C s
444 8.061153 17 C py 95 -6.746583 4 C s
416 -6.018128 16 C px 336 -5.781958 13 C py
281 5.707082 11 C px 338 -5.265813 13 C s
Vector 298 Occ=0.000000D+00 E= 1.657589D+00
MO Center= 5.3D-01, -1.7D-01, 7.7D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 1.127610 11 C d 1 269 1.100066 10 C d 1
105 -0.952318 4 C d -1 134 -0.905981 5 C d 1
161 0.839606 6 C d 1 431 -0.842779 16 C d 1
456 -0.839454 17 C d -1 175 -0.765532 7 C pz
98 -0.751914 4 C pz 44 -0.744725 2 C pz
Vector 299 Occ=0.000000D+00 E= 1.692855D+00
MO Center= -7.9D-01, -8.7D-01, 7.0D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 9.369811 11 C s 145 -7.691286 6 C s
259 -6.456832 10 C py 442 -6.090552 17 C s
173 6.024293 7 C px 254 -5.992311 10 C px
178 -5.949424 7 C py 419 4.887243 16 C s
549 4.911497 25 H s 338 -4.836853 13 C s
Vector 300 Occ=0.000000D+00 E= 1.698508D+00
MO Center= 2.3D-02, 9.9D-01, -8.6D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -1.285783 6 C d 1 132 1.223206 5 C d -1
188 -1.213168 7 C d 1 51 -0.964683 2 C d -1
107 0.966205 4 C d 1 80 0.897679 3 C d 1
294 0.656664 11 C d -1 186 -0.617455 7 C d -1
287 -0.618282 11 C pz 159 0.610769 6 C d -1
Vector 301 Occ=0.000000D+00 E= 1.699817D+00
MO Center= 3.4D-02, 5.4D-01, 5.6D-04, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 8.478671 8 C s 37 -6.270951 2 C s
282 5.729707 11 C py 336 5.616710 13 C py
174 5.217743 7 C py 280 -5.122362 11 C s
255 -4.624594 10 C py 286 4.045797 11 C py
257 3.777211 10 C s 39 3.699967 2 C py
Vector 302 Occ=0.000000D+00 E= 1.717204D+00
MO Center= 1.2D-01, -3.9D-01, -1.0D-04, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
444 9.876926 17 C py 255 8.607082 10 C py
254 7.152075 10 C px 281 7.083910 11 C px
416 -6.169853 16 C px 442 6.117635 17 C s
39 5.653664 2 C py 173 -5.500696 7 C px
37 -5.417373 2 C s 174 5.152572 7 C py
Vector 303 Occ=0.000000D+00 E= 1.743713D+00
MO Center= 4.8D-01, -1.6D+00, 8.2D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 4.881859 10 C s 280 -4.452602 11 C s
147 -4.081379 6 C py 334 -3.537856 13 C s
120 -3.503467 5 C py 421 -3.029707 16 C py
393 -2.796346 15 C px 151 -2.676104 6 C py
529 2.680966 23 H s 390 2.652817 15 C py
Vector 304 Occ=0.000000D+00 E= 1.751535D+00
MO Center= 2.6D-01, 1.0D+00, 3.0D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 7.518012 6 C s 95 7.031489 4 C s
172 -4.703031 7 C s 281 -4.152115 11 C px
280 -3.972062 11 C s 201 3.874013 8 C py
174 3.792131 7 C py 10 3.570768 1 O s
43 -3.361715 2 C py 388 3.346858 15 C s
Vector 305 Occ=0.000000D+00 E= 1.768246D+00
MO Center= 5.6D-01, 5.6D-01, 6.5D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 7.806987 11 C s 145 -5.819128 6 C s
257 5.138867 10 C s 177 4.650144 7 C px
172 -4.586244 7 C s 68 4.388946 3 C s
176 -4.394681 7 C s 258 -4.111489 10 C px
39 -3.969706 2 C py 205 3.938604 8 C py
Vector 306 Occ=0.000000D+00 E= 1.783035D+00
MO Center= 8.3D-01, 4.1D-01, -2.6D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 7.219046 10 C s 176 -6.276667 7 C s
257 5.473126 10 C s 338 4.931668 13 C s
174 -4.747606 7 C py 286 4.745226 11 C py
419 -4.569621 16 C s 123 4.382299 5 C px
388 -4.378377 15 C s 205 4.308921 8 C py
Vector 307 Occ=0.000000D+00 E= 1.802558D+00
MO Center= 1.3D-01, -3.8D-02, 2.6D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 6.732985 11 C py 199 6.467339 8 C s
419 6.040045 16 C s 151 5.934668 6 C py
280 -5.851923 11 C s 201 5.486208 8 C py
173 5.426973 7 C px 172 -5.078061 7 C s
338 -4.915443 13 C s 149 -4.481945 6 C s
Vector 308 Occ=0.000000D+00 E= 1.829024D+00
MO Center= -1.4D-01, -4.9D-01, 4.7D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 15.754575 8 C s 118 12.393210 5 C s
145 -9.123530 6 C s 91 -8.773952 4 C s
254 8.774919 10 C px 253 -7.784153 10 C s
280 -5.691944 11 C s 442 5.514115 17 C s
334 5.396740 13 C s 469 -5.197313 18 O s
Vector 309 Occ=0.000000D+00 E= 1.836540D+00
MO Center= -3.8D-01, 2.3D+00, -3.0D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 21.103136 4 C s 91 -15.035575 4 C s
64 13.195240 3 C s 37 -12.587099 2 C s
43 -11.283841 2 C py 118 10.871277 5 C s
392 9.902313 15 C s 205 -9.593006 8 C py
173 -9.503062 7 C px 172 8.807253 7 C s
Vector 310 Occ=0.000000D+00 E= 1.858462D+00
MO Center= 1.7D+00, -2.1D+00, -8.3D-05, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 16.032636 13 C s 415 13.557700 16 C s
280 -13.334278 11 C s 388 -12.967954 15 C s
442 -12.978838 17 C s 255 -7.542007 10 C py
282 6.765954 11 C py 335 -6.203935 13 C px
253 5.966256 10 C s 118 -5.680347 5 C s
Vector 311 Occ=0.000000D+00 E= 1.873644D+00
MO Center= 1.0D+00, -1.4D+00, 8.6D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 10.522782 4 C s 388 -10.445833 15 C s
415 9.844411 16 C s 118 -9.553854 5 C s
145 8.728290 6 C s 64 -8.213914 3 C s
334 6.977797 13 C s 286 6.590146 11 C py
178 6.557130 7 C py 176 -6.319264 7 C s
Vector 312 Occ=0.000000D+00 E= 1.882405D+00
MO Center= -9.1D-02, 8.4D-01, -1.0D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 25.695081 4 C s 91 -21.082137 4 C s
118 19.520794 5 C s 64 17.344097 3 C s
145 -11.292879 6 C s 149 -10.208191 6 C s
392 9.896850 15 C s 448 8.373673 17 C py
41 -8.101071 2 C s 203 -7.733189 8 C s
Vector 313 Occ=0.000000D+00 E= 1.889173D+00
MO Center= -1.6D+00, 4.5D-02, 1.5D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.522041 7 C pz 260 -1.242729 10 C pz
44 -1.020918 2 C pz 213 1.004419 8 C d -1
240 -0.888756 9 O d -1 449 0.858087 17 C pz
152 -0.683656 6 C pz 269 0.491895 10 C d 1
287 0.492442 11 C pz 175 -0.487157 7 C pz
Vector 314 Occ=0.000000D+00 E= 1.896682D+00
MO Center= -2.6D-01, 1.8D-01, 8.9D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 12.168357 8 C s 253 -10.028556 10 C s
255 -6.934821 10 C py 172 -6.075253 7 C s
64 5.420699 3 C s 282 4.964106 11 C py
336 4.129828 13 C py 281 -4.101285 11 C px
389 4.114224 15 C px 335 -3.931966 13 C px
Vector 315 Occ=0.000000D+00 E= 1.917275D+00
MO Center= 5.2D-01, -1.8D-01, -4.1D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 9.001153 4 C s 91 -7.407717 4 C s
145 -7.138881 6 C s 442 -6.460109 17 C s
118 6.410439 5 C s 254 -6.221954 10 C px
281 -5.978624 11 C px 173 5.831168 7 C px
151 -5.438274 6 C py 201 5.216987 8 C py
Vector 316 Occ=0.000000D+00 E= 1.937567D+00
MO Center= -6.8D-01, -1.2D-01, 9.2D-05, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 14.029068 17 C s 37 13.016660 2 C s
334 -11.467581 13 C s 388 9.529497 15 C s
255 9.357316 10 C py 253 -9.194882 10 C s
280 9.002638 11 C s 415 -8.808526 16 C s
172 -8.568269 7 C s 64 -8.168076 3 C s
Vector 317 Occ=0.000000D+00 E= 1.943337D+00
MO Center= 5.8D-01, -2.0D+00, 7.6D-05, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.902735 13 C d -1 375 -0.725766 14 O d -1
483 -0.708513 18 O d -1 260 0.592123 10 C pz
556 -0.506659 25 H pz 296 0.495936 11 C d 1
283 -0.471411 11 C pz 449 -0.463984 17 C pz
404 -0.409893 15 C d 1 152 -0.389728 6 C pz
Vector 318 Occ=0.000000D+00 E= 1.946880D+00
MO Center= -2.4D-01, -7.5D-01, 1.3D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.576508 8 C s 145 7.147199 6 C s
64 7.018346 3 C s 37 -6.526517 2 C s
415 -6.435421 16 C s 254 5.754016 10 C px
442 5.684125 17 C s 118 -5.396032 5 C s
253 -4.976906 10 C s 307 -4.116746 12 O s
Vector 319 Occ=0.000000D+00 E= 1.965245D+00
MO Center= -1.2D+00, 1.3D+00, -2.7D-04, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.884489 1 O d -1 51 -0.753405 2 C d -1
310 -0.649188 12 O pz 496 -0.599312 19 H pz
260 0.512677 10 C pz 323 -0.514690 12 O d 1
287 -0.496715 11 C pz 80 0.452239 3 C d 1
78 -0.435574 3 C d -1 294 0.430579 11 C d -1
Vector 320 Occ=0.000000D+00 E= 1.999639D+00
MO Center= 1.4D-01, 4.0D-01, 4.8D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 12.471757 3 C s 37 -10.875144 2 C s
415 9.338979 16 C s 199 8.785724 8 C s
442 -8.324339 17 C s 174 7.357297 7 C py
145 6.076481 6 C s 38 -5.894588 2 C px
443 -5.130673 17 C px 118 -5.056331 5 C s
Vector 321 Occ=0.000000D+00 E= 2.030751D+00
MO Center= 8.2D-01, 2.0D+00, -6.3D-05, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 16.274747 7 C s 145 -13.719369 6 C s
37 -12.854917 2 C s 64 10.809235 3 C s
415 -8.087443 16 C s 388 7.704531 15 C s
38 -6.096338 2 C px 92 5.668390 4 C px
199 -5.628492 8 C s 253 5.390186 10 C s
Vector 322 Occ=0.000000D+00 E= 2.031627D+00
MO Center= 1.9D-02, -2.7D-01, 1.2D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 17.653542 16 C s 388 -15.462164 15 C s
145 -8.708292 6 C s 280 -7.497788 11 C s
172 7.227558 7 C s 442 -7.254931 17 C s
64 6.583390 3 C s 334 6.192030 13 C s
37 -6.007473 2 C s 335 -5.790921 13 C px
Vector 323 Occ=0.000000D+00 E= 2.052265D+00
MO Center= 1.9D-01, -9.8D-01, 7.0D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 -16.217621 17 C s 253 15.393762 10 C s
415 7.552118 16 C s 443 -6.463258 17 C px
255 -6.027928 10 C py 259 -5.534951 10 C py
145 -5.463083 6 C s 280 -5.488110 11 C s
118 5.121330 5 C s 64 -4.900764 3 C s
Vector 324 Occ=0.000000D+00 E= 2.056762D+00
MO Center= -1.9D-01, 1.6D-01, 5.0D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -0.958219 6 C d -1 51 0.910363 2 C d -1
456 0.707625 17 C d -1 186 0.649943 7 C d -1
310 -0.636849 12 O pz 348 -0.634460 13 C d -1
80 -0.607554 3 C d 1 431 0.585153 16 C d 1
24 -0.572864 1 O d -1 132 -0.568348 5 C d -1
Vector 325 Occ=0.000000D+00 E= 2.066441D+00
MO Center= -2.6D-01, 2.7D-01, 8.7D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 15.359056 6 C s 415 14.240002 16 C s
37 12.635099 2 C s 172 -12.006394 7 C s
173 -10.582337 7 C px 388 -10.230790 15 C s
118 -9.624377 5 C s 442 -9.665180 17 C s
253 8.469549 10 C s 64 -8.393325 3 C s
Vector 326 Occ=0.000000D+00 E= 2.070438D+00
MO Center= -7.1D-01, 4.5D-01, 2.3D-05, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.026494 7 C pz 152 -0.843807 6 C pz
53 -0.810150 2 C d 1 26 -0.690948 1 O d 1
13 0.591324 1 O pz 242 -0.577834 9 O d 1
260 0.571485 10 C pz 202 -0.559213 8 C pz
294 -0.524059 11 C d -1 125 0.495785 5 C pz
Vector 327 Occ=0.000000D+00 E= 2.095144D+00
MO Center= 6.9D-01, 2.6D-01, -2.9D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 22.295356 6 C s 172 -18.779452 7 C s
37 16.486790 2 C s 173 -14.359194 7 C px
199 -14.312137 8 C s 64 -13.169581 3 C s
118 -13.173828 5 C s 174 -13.016975 7 C py
146 -11.654400 6 C px 91 11.258029 4 C s
Vector 328 Occ=0.000000D+00 E= 2.113391D+00
MO Center= -4.8D-01, -5.5D-02, -2.2D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.955619 2 C d 1 348 -0.718116 13 C d -1
26 0.700888 1 O d 1 456 0.629712 17 C d -1
429 0.562953 16 C d -1 13 -0.551552 1 O pz
458 0.545841 17 C d 1 78 -0.535274 3 C d -1
188 -0.534971 7 C d 1 294 -0.525478 11 C d -1
Vector 329 Occ=0.000000D+00 E= 2.116089D+00
MO Center= 3.2D-01, 1.0D+00, 7.5D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 -12.236843 8 C s 118 -12.155867 5 C s
91 11.959805 4 C s 37 11.549399 2 C s
174 -10.821862 7 C py 64 -8.756871 3 C s
147 7.435893 6 C py 200 -7.222944 8 C px
38 6.224891 2 C px 255 5.976641 10 C py
Vector 330 Occ=0.000000D+00 E= 2.121018D+00
MO Center= 6.1D-01, 4.2D-01, 1.0D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 15.370697 7 C s 145 -13.553730 6 C s
199 -12.325754 8 C s 91 -9.139063 4 C s
95 -9.052591 4 C s 254 -8.375491 10 C px
64 7.603417 3 C s 173 7.250776 7 C px
200 -7.146608 8 C px 255 6.632762 10 C py
Vector 331 Occ=0.000000D+00 E= 2.124231D+00
MO Center= -1.3D+00, -1.2D+00, 1.6D-04, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
458 1.142237 17 C d 1 485 0.947577 18 O d 1
287 0.866034 11 C pz 472 -0.805494 18 O pz
260 -0.797036 10 C pz 53 -0.596591 2 C d 1
341 -0.515413 13 C pz 429 0.489629 16 C d -1
26 -0.473554 1 O d 1 13 0.470924 1 O pz
Vector 332 Occ=0.000000D+00 E= 2.168930D+00
MO Center= -8.2D-01, -9.5D-01, 3.2D-04, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 -16.512649 8 C s 200 -15.955960 8 C px
172 15.472365 7 C s 255 15.020639 10 C py
174 -11.711958 7 C py 253 11.135266 10 C s
442 9.070251 17 C s 281 8.951660 11 C px
145 -8.562441 6 C s 254 7.486798 10 C px
Vector 333 Occ=0.000000D+00 E= 2.176412D+00
MO Center= 5.3D-01, 1.4D+00, -8.5D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 12.554598 7 C s 146 8.811442 6 C px
145 -7.824094 6 C s 199 -7.522381 8 C s
68 6.644050 3 C s 64 -5.794622 3 C s
173 5.817595 7 C px 419 -5.313280 16 C s
122 -5.150634 5 C s 151 -5.109812 6 C py
Vector 334 Occ=0.000000D+00 E= 2.235921D+00
MO Center= 7.3D-01, -1.0D+00, -2.2D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 30.570091 11 C s 253 -27.176020 10 C s
388 18.146966 15 C s 415 -17.021568 16 C s
254 -15.567087 10 C px 334 -13.774806 13 C s
281 -12.592085 11 C px 335 11.970874 13 C px
442 11.796734 17 C s 443 9.918048 17 C px
Vector 335 Occ=0.000000D+00 E= 2.247562D+00
MO Center= 1.2D+00, -7.7D-01, 4.1D-05, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 0.956307 13 C d 1 161 -0.817358 6 C d 1
188 -0.753220 7 C d 1 269 0.743709 10 C d 1
377 0.741756 14 O d 1 296 0.715014 11 C d 1
364 0.717324 14 O pz 159 -0.697381 6 C d -1
213 0.686703 8 C d -1 321 -0.649423 12 O d -1
Vector 336 Occ=0.000000D+00 E= 2.257516D+00
MO Center= 2.8D-01, -6.4D-01, 1.1D-04, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 21.376431 11 C s 253 -18.052821 10 C s
388 14.893481 15 C s 334 -13.250160 13 C s
254 -11.157656 10 C px 335 11.108474 13 C px
415 -11.127853 16 C s 442 10.342518 17 C s
281 -8.733134 11 C px 282 -8.257354 11 C py
Vector 337 Occ=0.000000D+00 E= 2.331466D+00
MO Center= -1.4D+00, -2.3D-02, -9.9D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 1.644771 8 C d 1 229 -1.182593 9 O pz
186 -1.061371 7 C d -1 242 1.061287 9 O d 1
267 0.971980 10 C d -1 456 0.784992 17 C d -1
53 -0.674728 2 C d 1 296 -0.648226 11 C d 1
269 -0.599735 10 C d 1 51 -0.561581 2 C d -1
Vector 338 Occ=0.000000D+00 E= 2.341919D+00
MO Center= 5.7D-01, -8.9D-01, 2.0D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 11.360251 10 C s 281 9.099189 11 C px
388 -7.465771 15 C s 254 6.376789 10 C px
280 -6.280919 11 C s 335 -5.848372 13 C px
282 4.502771 11 C py 307 -4.337724 12 O s
469 -3.973476 18 O s 311 -3.377684 12 O s
Vector 339 Occ=0.000000D+00 E= 2.396899D+00
MO Center= 1.4D+00, -1.1D+00, -2.5D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 1.347855 13 C d 1 294 1.027413 11 C d -1
364 0.896485 14 O pz 377 0.862817 14 O d 1
321 0.829089 12 O d -1 161 0.783026 6 C d 1
152 -0.767215 6 C pz 188 0.767088 7 C d 1
269 -0.765132 10 C d 1 213 -0.736777 8 C d -1
Vector 340 Occ=0.000000D+00 E= 2.420437D+00
MO Center= -1.4D+00, 1.7D+00, -1.9D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.188725 1 O s 488 -6.332138 19 H s
199 -4.236813 8 C s 253 4.127319 10 C s
12 3.929668 1 O py 498 -3.757175 20 H s
54 -3.705294 2 C d 2 176 3.644626 7 C s
280 -3.496863 11 C s 257 -3.390811 10 C s
Vector 341 Occ=0.000000D+00 E= 2.434215D+00
MO Center= -4.0D-01, -6.7D-01, 1.5D-04, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 -6.709245 8 C py 257 -6.570481 10 C s
307 6.397195 12 O s 176 6.158031 7 C s
280 -5.893982 11 C s 446 -5.508720 17 C s
469 -5.314819 18 O s 548 4.556195 25 H s
286 -4.299193 11 C py 10 4.212351 1 O s
Vector 342 Occ=0.000000D+00 E= 2.476460D+00
MO Center= -1.7D+00, 1.1D+00, -2.7D-05, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 6.296034 10 C s 172 5.787879 7 C s
469 5.788889 18 O s 199 -5.574167 8 C s
442 -5.332986 17 C s 37 -4.961705 2 C s
145 -4.615475 6 C s 280 -4.593057 11 C s
14 4.263517 1 O s 200 -3.586563 8 C px
Vector 343 Occ=0.000000D+00 E= 2.511093D+00
MO Center= -1.7D+00, -1.6D+00, 4.3D-04, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 6.708956 16 C s 338 -6.493586 13 C s
258 5.948951 10 C px 145 4.932793 6 C s
176 4.879439 7 C s 443 -4.664812 17 C px
442 4.511224 17 C s 473 -4.476732 18 O s
447 -4.415621 17 C px 280 -4.041170 11 C s
Vector 344 Occ=0.000000D+00 E= 2.554907D+00
MO Center= -9.9D-01, -4.2D-01, 4.7D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.554284 2 C s 469 7.763686 18 O s
205 6.683144 8 C py 10 -5.873601 1 O s
442 -5.623003 17 C s 145 -5.287952 6 C s
254 -4.733283 10 C px 307 4.634346 12 O s
548 -4.451841 25 H s 446 4.240262 17 C s
Vector 345 Occ=0.000000D+00 E= 2.597752D+00
MO Center= -1.3D+00, 2.1D+00, -2.0D-04, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 11.044036 2 C s 95 7.080249 4 C s
172 -6.194455 7 C s 145 4.394297 6 C s
488 4.262360 19 H s 118 -4.135959 5 C s
12 -3.997188 1 O py 10 -3.865686 1 O s
64 -3.835646 3 C s 498 -3.790273 20 H s
Vector 346 Occ=0.000000D+00 E= 2.639115D+00
MO Center= -1.4D+00, 6.8D-02, 1.1D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 6.920864 17 C s 253 -4.929525 10 C s
199 3.620525 8 C s 95 3.382887 4 C s
257 -3.393768 10 C s 176 3.210240 7 C s
38 -3.126191 2 C px 205 -3.073594 8 C py
174 2.993584 7 C py 446 -2.953103 17 C s
Vector 347 Occ=0.000000D+00 E= 2.658658D+00
MO Center= 6.5D-02, -7.5D-01, 6.3D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 8.140486 17 C s 37 6.583223 2 C s
307 6.183837 12 O s 174 -5.432600 7 C py
147 5.202690 6 C py 95 4.783652 4 C s
392 4.308904 15 C s 200 -4.178607 8 C px
361 -4.110142 14 O s 145 -4.077762 6 C s
Vector 348 Occ=0.000000D+00 E= 2.667437D+00
MO Center= -3.1D-01, -7.1D-01, 1.1D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.354287 8 C s 145 6.337593 6 C s
172 -5.709135 7 C s 280 5.636067 11 C s
311 -5.043651 12 O s 442 -4.352448 17 C s
282 4.297697 11 C py 255 -3.939805 10 C py
226 -3.917214 9 O s 307 -3.630232 12 O s
Vector 349 Occ=0.000000D+00 E= 2.691773D+00
MO Center= -1.4D+00, -7.7D-01, 2.0D-04, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 5.717319 9 O s 255 -4.775438 10 C py
443 -4.757905 17 C px 200 4.141539 8 C px
216 -3.759736 8 C d 2 38 -3.441754 2 C px
469 -3.386432 18 O s 227 3.151636 9 O px
338 3.047798 13 C s 270 -2.871264 10 C d 2
Vector 350 Occ=0.000000D+00 E= 2.733165D+00
MO Center= 3.4D-01, -6.4D-01, -2.5D-05, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 12.882976 6 C s 280 12.911425 11 C s
253 -8.811675 10 C s 172 -6.489705 7 C s
254 -5.753648 10 C px 200 5.268721 8 C px
173 -5.182406 7 C px 307 -5.161452 12 O s
415 -4.774735 16 C s 311 -4.670124 12 O s
Vector 351 Occ=0.000000D+00 E= 2.742135D+00
MO Center= 3.5D-01, 2.7D+00, 3.9D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.037916 7 C pz 206 -0.779100 8 C pz
287 -0.703115 11 C pz 63 0.671235 3 C pz
90 0.644679 4 C pz 117 0.615770 5 C pz
59 -0.599171 3 C pz 36 0.593016 2 C pz
86 -0.576707 4 C pz 113 -0.559612 5 C pz
Vector 352 Occ=0.000000D+00 E= 2.749037D+00
MO Center= 1.2D+00, -1.0D+00, -1.1D-04, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 6.399161 17 C s 334 -5.401344 13 C s
253 -4.063737 10 C s 199 3.913346 8 C s
226 -3.781674 9 O s 280 3.575662 11 C s
415 -3.562434 16 C s 528 3.325796 23 H s
388 3.043480 15 C s 200 -2.972065 8 C px
Vector 353 Occ=0.000000D+00 E= 2.789449D+00
MO Center= 3.8D-01, -2.3D+00, 1.4D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.007483 10 C pz 206 -0.844175 8 C pz
414 0.718122 16 C pz 410 -0.636442 16 C pz
279 0.607117 11 C pz 152 -0.603877 6 C pz
441 0.580530 17 C pz 252 0.576713 10 C pz
333 0.563140 13 C pz 387 0.538443 15 C pz
Vector 354 Occ=0.000000D+00 E= 2.799390D+00
MO Center= 2.3D+00, -1.1D+00, -2.7D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 -7.435878 14 O s 334 7.001574 13 C s
335 6.350503 13 C px 365 -4.793132 14 O s
362 4.261384 14 O px 281 -3.904817 11 C px
199 3.806436 8 C s 282 -3.771203 11 C py
118 3.454725 5 C s 419 3.263852 16 C s
Vector 355 Occ=0.000000D+00 E= 2.833568D+00
MO Center= 9.8D-01, 2.5D+00, 5.3D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.273485 4 C s 508 -3.571424 21 H s
122 -3.110208 5 C s 172 -3.047336 7 C s
177 2.856746 7 C px 68 2.646642 3 C s
258 -2.480596 10 C px 178 2.190453 7 C py
419 -2.093137 16 C s 498 -1.961101 20 H s
Vector 356 Occ=0.000000D+00 E= 2.850702D+00
MO Center= -1.5D+00, 5.5D-01, 4.5D-06, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 6.168981 8 C py 257 4.448771 10 C s
41 -4.309581 2 C s 176 -4.289373 7 C s
212 3.942954 8 C d -2 446 3.747913 17 C s
286 3.422836 11 C py 151 3.125340 6 C py
95 2.998820 4 C s 415 -2.975829 16 C s
Vector 357 Occ=0.000000D+00 E= 2.873842D+00
MO Center= -7.5D-02, 3.2D-01, 2.4D-04, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.349038 7 C pz 198 0.951982 8 C pz
260 0.847607 10 C pz 171 0.838089 7 C pz
152 -0.713029 6 C pz 194 -0.688704 8 C pz
206 -0.670885 8 C pz 44 -0.664051 2 C pz
167 -0.623498 7 C pz 117 -0.595143 5 C pz
Vector 358 Occ=0.000000D+00 E= 2.876631D+00
MO Center= 7.3D-01, -1.8D+00, -1.4D-04, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 3.897198 15 C s 95 3.780033 4 C s
415 -3.768760 16 C s 149 -3.712341 6 C s
199 -3.702810 8 C s 254 -3.572966 10 C px
528 3.273390 23 H s 361 -3.012740 14 O s
280 2.809144 11 C s 419 2.792664 16 C s
Vector 359 Occ=0.000000D+00 E= 2.914364D+00
MO Center= -1.5D-01, -2.0D+00, 3.0D-04, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -5.457775 15 C s 253 5.257020 10 C s
254 4.817154 10 C px 281 4.832109 11 C px
151 -4.067378 6 C py 417 3.517387 16 C py
286 -3.437730 11 C py 538 3.397874 24 H s
149 3.333028 6 C s 280 -3.217016 11 C s
Vector 360 Occ=0.000000D+00 E= 2.919069D+00
MO Center= 6.9D-01, 3.1D+00, -1.9D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.101116 4 C pz 86 -0.801843 4 C pz
63 -0.760905 3 C pz 117 0.749562 5 C pz
36 -0.658721 2 C pz 113 -0.561636 5 C pz
59 0.549385 3 C pz 144 -0.538180 6 C pz
32 0.474360 2 C pz 140 0.380872 6 C pz
Vector 361 Occ=0.000000D+00 E= 2.921577D+00
MO Center= 2.5D-01, 3.2D+00, 3.0D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.110418 3 C pz 59 -0.815307 3 C pz
117 -0.771877 5 C pz 90 0.753253 4 C pz
179 -0.688081 7 C pz 36 -0.615473 2 C pz
206 0.606539 8 C pz 260 -0.580722 10 C pz
113 0.559803 5 C pz 86 -0.541797 4 C pz
Vector 362 Occ=0.000000D+00 E= 2.931747D+00
MO Center= -1.1D+00, 2.3D+00, 2.2D-04, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 -4.370650 7 C py 172 -4.250780 7 C s
37 4.102966 2 C s 147 3.482552 6 C py
39 -3.067955 2 C py 255 -3.062660 10 C py
95 3.033000 4 C s 442 -2.660739 17 C s
119 2.074654 5 C px 335 -2.018706 13 C px
Vector 363 Occ=0.000000D+00 E= 2.952683D+00
MO Center= -4.1D-02, 2.6D-01, -9.7D-05, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 6.012384 8 C px 230 4.517139 9 O s
255 -3.445820 10 C py 226 3.386214 9 O s
307 3.388258 12 O s 158 3.235463 6 C d -2
174 3.184123 7 C py 293 -2.714253 11 C d -2
185 2.629798 7 C d -2 281 2.331831 11 C px
Vector 364 Occ=0.000000D+00 E= 2.960353D+00
MO Center= 1.3D-02, -5.0D-01, 1.2D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.722690 10 C pz 287 -1.580539 11 C pz
179 -1.318269 7 C pz 152 1.183101 6 C pz
414 -0.843083 16 C pz 252 0.801734 10 C pz
144 0.723797 6 C pz 44 0.672820 2 C pz
341 0.658658 13 C pz 449 -0.653610 17 C pz
Vector 365 Occ=0.000000D+00 E= 2.975990D+00
MO Center= 8.1D-01, -2.8D+00, 3.5D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 1.193424 15 C pz 383 -0.885672 15 C pz
179 -0.767606 7 C pz 152 0.687446 6 C pz
441 -0.652957 17 C pz 206 0.617405 8 C pz
414 0.608928 16 C pz 279 -0.594204 11 C pz
333 -0.590847 13 C pz 437 0.456224 17 C pz
Vector 366 Occ=0.000000D+00 E= 2.984471D+00
MO Center= -1.1D+00, -2.6D+00, 2.2D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 5.140346 17 C s 255 4.042357 10 C py
205 3.853092 8 C py 253 -3.744991 10 C s
419 -3.705624 16 C s 444 3.537412 17 C py
176 -3.410783 7 C s 257 3.381478 10 C s
68 3.337405 3 C s 174 3.290049 7 C py
Vector 367 Occ=0.000000D+00 E= 3.019212D+00
MO Center= 4.8D-01, 2.8D+00, 5.2D-06, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.942523 3 C s 205 3.518321 8 C py
518 -3.533622 22 H s 119 3.447404 5 C px
419 -3.399299 16 C s 151 -3.325964 6 C py
37 -2.989817 2 C s 66 -2.998523 3 C py
95 -2.817965 4 C s 498 2.780220 20 H s
Vector 368 Occ=0.000000D+00 E= 3.023061D+00
MO Center= 7.5D-02, -1.7D-01, 1.1D-04, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 1.138132 11 C pz 144 -0.920929 6 C pz
36 0.851147 2 C pz 341 -0.785449 13 C pz
152 -0.727899 6 C pz 260 -0.723677 10 C pz
333 0.640798 13 C pz 140 0.614664 6 C pz
387 0.602612 15 C pz 441 -0.587966 17 C pz
Vector 369 Occ=0.000000D+00 E= 3.048296D+00
MO Center= -4.2D-01, -6.4D-01, 1.3D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.716267 10 C pz 287 -1.316033 11 C pz
198 0.976901 8 C pz 441 0.957050 17 C pz
449 -0.938940 17 C pz 341 0.784025 13 C pz
333 -0.731484 13 C pz 206 -0.672571 8 C pz
437 -0.668969 17 C pz 194 -0.639280 8 C pz
Vector 370 Occ=0.000000D+00 E= 3.077654D+00
MO Center= 6.6D-01, -8.1D-01, 1.0D-05, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 -0.942977 13 C pz 279 0.913744 11 C pz
252 0.656199 10 C pz 329 0.638758 13 C pz
275 -0.629424 11 C pz 260 0.625363 10 C pz
441 -0.559588 17 C pz 179 -0.542595 7 C pz
449 -0.496219 17 C pz 283 -0.486511 11 C pz
Vector 371 Occ=0.000000D+00 E= 3.150211D+00
MO Center= 2.2D-01, 3.6D-01, -1.4D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
417 -2.895647 16 C py 442 2.840861 17 C s
37 2.756619 2 C s 334 -2.579639 13 C s
415 -2.429946 16 C s 145 -2.348172 6 C s
388 2.312228 15 C s 95 -2.279561 4 C s
390 2.228824 15 C py 443 1.929455 17 C px
Vector 372 Occ=0.000000D+00 E= 3.160515D+00
MO Center= 2.9D-02, 4.0D-01, 7.3D-05, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.066947 8 C pz 202 -0.712885 8 C pz
194 -0.703174 8 C pz 314 0.640748 12 O pz
179 0.619202 7 C pz 279 0.588736 11 C pz
171 -0.580416 7 C pz 148 -0.549650 6 C pz
252 -0.541165 10 C pz 175 0.538467 7 C pz
Vector 373 Occ=0.000000D+00 E= 3.166524D+00
MO Center= 4.0D-01, -9.6D-01, 6.9D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 -3.123120 13 C s 91 -3.004513 4 C s
64 2.934025 3 C s 419 2.698754 16 C s
415 -2.664716 16 C s 118 2.596885 5 C s
93 2.454970 4 C py 176 2.297766 7 C s
417 -2.056766 16 C py 254 -2.026421 10 C px
Vector 374 Occ=0.000000D+00 E= 3.189231D+00
MO Center= 1.9D-01, -3.4D-01, 3.3D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 2.886169 4 C s 280 2.158001 11 C s
145 -2.090506 6 C s 417 1.959640 16 C py
442 -1.821610 17 C s 392 1.805019 15 C s
415 1.780811 16 C s 443 -1.749313 17 C px
475 -1.695868 18 O py 459 -1.631956 17 C d 2
Vector 375 Occ=0.000000D+00 E= 3.193739D+00
MO Center= 2.1D-01, 1.4D+00, -2.3D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 0.603801 10 C pz 333 -0.505189 13 C pz
36 0.473278 2 C pz 179 0.460185 7 C pz
248 -0.397051 10 C pz 127 -0.365916 5 C d -1
100 0.337787 4 C d -1 46 -0.334781 2 C d -1
156 -0.336223 6 C d 1 198 -0.329770 8 C pz
Vector 376 Occ=0.000000D+00 E= 3.208010D+00
MO Center= 3.7D-01, 4.5D-01, 4.4D-05, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.572841 7 C pz 44 -0.492907 2 C pz
144 0.430165 6 C pz 152 -0.380628 6 C pz
154 -0.332357 6 C d -1 260 -0.321727 10 C pz
198 -0.306928 8 C pz 129 -0.296834 5 C d 1
451 -0.284865 17 C d -1 102 -0.283263 4 C d 1
Vector 377 Occ=0.000000D+00 E= 3.242043D+00
MO Center= 3.4D-01, 2.5D+00, -7.7D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 -0.959905 7 C pz 90 0.909675 4 C pz
144 0.897260 6 C pz 63 -0.826835 3 C pz
117 -0.799969 5 C pz 36 0.728241 2 C pz
179 -0.670407 7 C pz 152 0.666567 6 C pz
175 0.619908 7 C pz 44 0.612580 2 C pz
Vector 378 Occ=0.000000D+00 E= 3.243547D+00
MO Center= 2.2D-01, 7.3D-01, 7.4D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 5.433319 6 C s 307 -4.110323 12 O s
280 4.062019 11 C s 95 3.994479 4 C s
118 -3.923774 5 C s 91 3.524937 4 C s
419 -3.402746 16 C s 64 -3.138177 3 C s
119 3.105982 5 C px 338 3.009080 13 C s
Vector 379 Occ=0.000000D+00 E= 3.253175D+00
MO Center= 1.6D-03, 4.5D-01, 8.7D-05, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 7.011813 4 C s 199 4.277342 8 C s
392 4.189945 15 C s 149 -4.091852 6 C s
43 -2.983797 2 C py 91 2.977061 4 C s
119 2.826787 5 C px 284 -2.732145 11 C s
64 -2.666150 3 C s 93 -2.530015 4 C py
Vector 380 Occ=0.000000D+00 E= 3.270060D+00
MO Center= 4.7D-01, -2.1D+00, 9.9D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -0.921498 11 C pz 387 -0.888349 15 C pz
252 0.866834 10 C pz 414 0.832999 16 C pz
441 -0.684250 17 C pz 333 0.665959 13 C pz
283 0.651591 11 C pz 256 -0.623636 10 C pz
260 0.582069 10 C pz 275 0.574007 11 C pz
Vector 381 Occ=0.000000D+00 E= 3.283677D+00
MO Center= 1.8D-01, -4.4D-01, 6.7D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.547357 7 C pz 171 0.468356 7 C pz
441 0.452660 17 C pz 152 -0.377574 6 C pz
144 0.354253 6 C pz 206 -0.349365 8 C pz
451 0.341258 17 C d -1 314 0.317045 12 O pz
252 -0.314758 10 C pz 424 -0.307546 16 C d -1
Vector 382 Occ=0.000000D+00 E= 3.308934D+00
MO Center= 3.0D-01, -1.6D+00, 1.4D-04, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 0.437995 10 C pz 252 0.424401 10 C pz
279 0.425700 11 C pz 424 -0.385316 16 C d -1
399 -0.376606 15 C d 1 453 0.371106 17 C d 1
449 -0.325262 17 C pz 426 0.323616 16 C d 1
404 0.300044 15 C d 1 248 -0.274890 10 C pz
Vector 383 Occ=0.000000D+00 E= 3.336020D+00
MO Center= 4.8D-01, 2.7D+00, 4.1D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.854166 4 C s 151 -2.288050 6 C py
392 2.082059 15 C s 254 -1.880087 10 C px
280 1.885786 11 C s 281 -1.741391 11 C px
199 1.608033 8 C s 420 -1.581664 16 C px
172 -1.541046 7 C s 284 -1.498535 11 C s
Vector 384 Occ=0.000000D+00 E= 3.359852D+00
MO Center= -4.5D-02, 7.4D-01, 6.5D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 5.302170 4 C s 145 4.487643 6 C s
172 -3.669297 7 C s 173 -3.104293 7 C px
146 -2.449085 6 C px 201 -2.400719 8 C py
95 2.250159 4 C s 118 -2.246703 5 C s
119 2.212235 5 C px 388 -2.196648 15 C s
Vector 385 Occ=0.000000D+00 E= 3.388553D+00
MO Center= 2.0D-01, -2.5D-01, 5.6D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 5.294195 4 C s 254 -3.859522 10 C px
201 3.316131 8 C py 280 2.753705 11 C s
41 -2.580437 2 C s 309 -2.587766 12 O py
173 2.500840 7 C px 69 -2.188494 3 C px
149 -2.131234 6 C s 442 -2.120719 17 C s
Vector 386 Occ=0.000000D+00 E= 3.394110D+00
MO Center= 2.6D-01, 9.6D-01, 7.2D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 4.308807 8 C s 173 3.251445 7 C px
338 3.024504 13 C s 419 -3.002612 16 C s
145 -2.850100 6 C s 118 -2.749089 5 C s
64 2.675267 3 C s 254 2.208606 10 C px
415 2.207382 16 C s 280 -2.065708 11 C s
Vector 387 Occ=0.000000D+00 E= 3.403908D+00
MO Center= 4.3D-01, 2.5D+00, -4.5D-05, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.467801 5 C d 1 78 -0.462694 3 C d -1
134 -0.423486 5 C d 1 48 0.420904 2 C d 1
73 0.399358 3 C d -1 100 -0.399310 4 C d -1
105 0.397587 4 C d -1 46 -0.297920 2 C d -1
127 0.289411 5 C d -1 102 -0.275207 4 C d 1
Vector 388 Occ=0.000000D+00 E= 3.409939D+00
MO Center= 6.4D-01, 5.2D-01, 5.1D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 5.700645 7 C s 91 -4.436654 4 C s
254 2.960114 10 C px 201 -2.580720 8 C py
95 2.539228 4 C s 281 2.515713 11 C px
258 2.460137 10 C px 442 2.427240 17 C s
508 2.161878 21 H s 122 2.144043 5 C s
Vector 389 Occ=0.000000D+00 E= 3.436306D+00
MO Center= 4.4D-01, -1.2D-01, 1.8D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 4.874791 7 C s 199 -4.435721 8 C s
91 -3.589333 4 C s 253 3.500010 10 C s
95 3.240445 4 C s 37 3.068983 2 C s
146 2.936361 6 C px 151 -2.586168 6 C py
200 -2.303970 8 C px 64 -2.232145 3 C s
Vector 390 Occ=0.000000D+00 E= 3.437877D+00
MO Center= 3.3D-01, 1.5D+00, -7.3D-05, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.466745 6 C d -1 75 0.458074 3 C d 1
80 -0.383781 3 C d 1 40 0.381047 2 C pz
175 -0.364131 7 C pz 102 -0.329043 4 C d 1
181 0.318886 7 C d -1 53 0.311628 2 C d 1
48 -0.307085 2 C d 1 107 0.303426 4 C d 1
Vector 391 Occ=0.000000D+00 E= 3.455144D+00
MO Center= -2.8D-01, 6.1D-01, 1.4D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.570574 8 C d -1 156 -0.396694 6 C d 1
46 0.376160 2 C d -1 73 -0.358545 3 C d -1
51 -0.354757 2 C d -1 161 0.307261 6 C d 1
175 -0.302364 7 C pz 213 -0.290707 8 C d -1
424 -0.286851 16 C d -1 78 0.257332 3 C d -1
Vector 392 Occ=0.000000D+00 E= 3.456341D+00
MO Center= 4.7D-01, 2.7D-01, -3.6D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.235223 8 C s 95 3.495388 4 C s
172 -3.356764 7 C s 174 3.114497 7 C py
145 3.085739 6 C s 334 -3.012311 13 C s
254 2.992449 10 C px 415 2.662978 16 C s
151 -2.249250 6 C py 200 2.111041 8 C px
Vector 393 Occ=0.000000D+00 E= 3.462249D+00
MO Center= 5.7D-01, -1.4D+00, 7.6D-05, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.982994 7 C s 257 -3.765279 10 C s
388 3.071469 15 C s 415 3.071126 16 C s
68 -2.665687 3 C s 528 -2.638816 23 H s
122 2.624820 5 C s 253 -2.628652 10 C s
172 -2.392952 7 C s 177 -2.374227 7 C px
Vector 394 Occ=0.000000D+00 E= 3.472102D+00
MO Center= -7.0D-02, 6.4D-01, -5.6D-06, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.635772 8 C d 1 148 -0.498039 6 C pz
260 0.372000 10 C pz 127 0.342393 5 C d -1
129 -0.331125 5 C d 1 159 0.296535 6 C d -1
287 -0.292956 11 C pz 48 -0.289418 2 C d 1
215 -0.273028 8 C d 1 154 -0.270853 6 C d -1
Vector 395 Occ=0.000000D+00 E= 3.485546D+00
MO Center= 5.1D-01, -4.6D-01, 5.6D-05, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 6.575203 10 C s 280 -5.066262 11 C s
334 -4.520469 13 C s 118 4.364495 5 C s
95 -4.336897 4 C s 199 -4.071142 8 C s
254 4.054253 10 C px 281 3.844279 11 C px
173 -3.595665 7 C px 146 -3.524343 6 C px
Vector 396 Occ=0.000000D+00 E= 3.494300D+00
MO Center= 6.9D-01, -2.5D+00, 1.2D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.527595 13 C d 1 453 0.529524 17 C d 1
397 0.515110 15 C d -1 402 -0.490228 15 C d -1
343 -0.394064 13 C d -1 458 -0.373621 17 C d 1
429 0.368982 16 C d -1 424 -0.329880 16 C d -1
256 0.297992 10 C pz 287 -0.291758 11 C pz
Vector 397 Occ=0.000000D+00 E= 3.495322D+00
MO Center= 6.6D-01, 2.7D+00, 1.9D-05, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 -3.166661 10 C s 118 3.092571 5 C s
70 -2.763900 3 C py 64 -2.374715 3 C s
281 -2.145330 11 C px 334 2.108346 13 C s
123 1.906968 5 C px 340 -1.903198 13 C py
499 1.827636 20 H s 419 -1.745448 16 C s
Vector 398 Occ=0.000000D+00 E= 3.504263D+00
MO Center= 6.1D-01, 2.1D+00, -1.3D-05, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 3.610976 7 C px 392 2.831515 15 C s
95 2.750387 4 C s 415 -2.698569 16 C s
43 -2.614606 2 C py 118 -2.468975 5 C s
205 -2.368724 8 C py 66 2.284692 3 C py
37 2.247930 2 C s 178 2.156486 7 C py
Vector 399 Occ=0.000000D+00 E= 3.510923D+00
MO Center= 2.2D-02, -1.8D-01, 5.0D-05, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.417840 10 C d -1 399 0.411416 15 C d 1
48 -0.378028 2 C d 1 53 0.372924 2 C d 1
426 -0.355798 16 C d 1 46 -0.344814 2 C d -1
102 -0.343620 4 C d 1 431 0.345279 16 C d 1
445 -0.304549 17 C pz 337 -0.302173 13 C pz
Vector 400 Occ=0.000000D+00 E= 3.524995D+00
MO Center= 1.4D-01, -8.2D-01, 7.7D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 -3.278396 17 C s 64 -3.239521 3 C s
37 3.075622 2 C s 394 -3.006361 15 C py
10 -2.201919 1 O s 151 -2.053480 6 C py
421 2.027246 16 C py 95 1.881851 4 C s
145 1.811929 6 C s 469 1.812132 18 O s
Vector 401 Occ=0.000000D+00 E= 3.533627D+00
MO Center= -5.7D-03, -7.0D-01, 2.6D-05, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.867759 3 C s 122 -4.266410 5 C s
37 3.103819 2 C s 415 3.110123 16 C s
205 2.696538 8 C py 253 -2.602592 10 C s
10 -2.500235 1 O s 258 -2.482330 10 C px
421 -2.491946 16 C py 284 -2.462537 11 C s
Vector 402 Occ=0.000000D+00 E= 3.551948D+00
MO Center= 5.6D-01, 2.0D-01, -1.7D-05, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.530180 6 C d 1 148 0.401055 6 C pz
121 -0.395168 5 C pz 188 0.361930 7 C d 1
161 -0.355050 6 C d 1 343 -0.345764 13 C d -1
256 0.334714 10 C pz 291 0.322421 11 C d 1
202 -0.313791 8 C pz 183 -0.306712 7 C d 1
Vector 403 Occ=0.000000D+00 E= 3.564216D+00
MO Center= 6.8D-02, -2.1D-01, 6.7D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 3.555117 8 C px 145 3.127558 6 C s
199 -3.120259 8 C s 173 -3.058755 7 C px
95 2.926840 4 C s 230 2.769134 9 O s
442 2.665476 17 C s 149 -2.383722 6 C s
172 -2.363740 7 C s 226 2.288751 9 O s
Vector 404 Occ=0.000000D+00 E= 3.575379D+00
MO Center= 5.6D-01, -8.7D-01, 1.8D-06, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.593552 7 C pz 283 0.529604 11 C pz
289 -0.488003 11 C d -1 179 -0.479022 7 C pz
264 -0.421611 10 C d 1 294 0.404123 11 C d -1
287 -0.361373 11 C pz 348 -0.359724 13 C d -1
418 0.357677 16 C pz 269 0.351771 10 C d 1
Vector 405 Occ=0.000000D+00 E= 3.577401D+00
MO Center= 3.4D-01, 5.3D-01, 5.9D-05, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 5.970858 6 C s 280 4.466193 11 C s
95 3.923437 4 C s 388 -3.640107 15 C s
172 -3.471781 7 C s 254 -3.456219 10 C px
118 -3.438543 5 C s 307 -3.169266 12 O s
119 2.999039 5 C px 281 -2.895302 11 C px
Vector 406 Occ=0.000000D+00 E= 3.588559D+00
MO Center= 5.8D-01, -1.7D+00, 1.2D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 5.436281 4 C s 442 3.804305 17 C s
286 3.388321 11 C py 145 3.364909 6 C s
149 -3.204646 6 C s 253 -3.115582 10 C s
96 -2.216014 4 C px 172 -2.181874 7 C s
311 -2.135687 12 O s 419 2.032962 16 C s
Vector 407 Occ=0.000000D+00 E= 3.602801D+00
MO Center= -9.0D-02, 2.5D-01, 3.1D-05, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.875314 7 C pz 179 -0.858594 7 C pz
260 0.788530 10 C pz 213 -0.734100 8 C d -1
208 0.708514 8 C d -1 256 -0.643253 10 C pz
152 0.576664 6 C pz 291 -0.551346 11 C d 1
287 -0.485270 11 C pz 148 -0.467706 6 C pz
Vector 408 Occ=0.000000D+00 E= 3.623477D+00
MO Center= -4.9D-01, -3.2D-01, 6.5D-05, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 1.036385 10 C pz 202 -0.598483 8 C pz
210 -0.562991 8 C d 1 175 0.550202 7 C pz
260 -0.548462 10 C pz 451 0.537966 17 C d -1
215 0.508437 8 C d 1 456 -0.486281 17 C d -1
283 -0.380763 11 C pz 48 -0.369115 2 C d 1
Vector 409 Occ=0.000000D+00 E= 3.631656D+00
MO Center= 3.7D-01, 5.8D-02, 1.0D-04, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 4.094295 8 C py 68 3.761298 3 C s
118 3.744370 5 C s 257 3.465717 10 C s
176 -3.351419 7 C s 122 -3.107589 5 C s
172 -2.902032 7 C s 258 -2.893138 10 C px
37 2.833711 2 C s 254 2.811620 10 C px
Vector 410 Occ=0.000000D+00 E= 3.636627D+00
MO Center= 3.8D-01, 1.1D+00, 4.7D-05, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 4.881415 5 C s 64 -4.249805 3 C s
253 -3.356468 10 C s 37 3.205281 2 C s
172 -3.183300 7 C s 199 3.077150 8 C s
38 2.369941 2 C px 91 -2.336141 4 C s
442 2.313197 17 C s 119 -1.717122 5 C px
Vector 411 Occ=0.000000D+00 E= 3.652134D+00
MO Center= 6.6D-01, 6.1D-01, 6.4D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 5.635696 6 C s 118 -4.353237 5 C s
415 -4.025632 16 C s 147 3.786449 6 C py
280 -3.479473 11 C s 64 3.453413 3 C s
388 3.352306 15 C s 178 -3.242048 7 C py
174 -2.619386 7 C py 443 2.614286 17 C px
Vector 412 Occ=0.000000D+00 E= 3.656842D+00
MO Center= 7.3D-01, 9.7D-01, -1.8D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.611702 6 C d -1 154 -0.538560 6 C d -1
67 0.479402 3 C pz 80 -0.465413 3 C d 1
283 0.463585 11 C pz 75 0.429695 3 C d 1
121 -0.421229 5 C pz 53 0.387162 2 C d 1
179 -0.389058 7 C pz 345 0.386184 13 C d 1
Vector 413 Occ=0.000000D+00 E= 3.673418D+00
MO Center= 6.3D-01, 1.5D+00, 1.7D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 8.162750 4 C s 118 -7.827842 5 C s
95 -5.481401 4 C s 64 -4.709294 3 C s
172 4.271247 7 C s 254 -2.953022 10 C px
280 2.952299 11 C s 284 2.545589 11 C s
158 -2.364427 6 C d -2 185 -2.340122 7 C d -2
Vector 414 Occ=0.000000D+00 E= 3.678547D+00
MO Center= 3.7D-01, 2.7D+00, 1.9D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.611155 4 C pz 127 0.580943 5 C d -1
132 -0.569884 5 C d -1 51 -0.516712 2 C d -1
46 0.460378 2 C d -1 121 -0.449821 5 C pz
53 0.425380 2 C d 1 48 -0.391472 2 C d 1
105 -0.391280 4 C d -1 100 0.381685 4 C d -1
Vector 415 Occ=0.000000D+00 E= 3.694274D+00
MO Center= 1.6D-01, -3.3D-01, 4.5D-05, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 -7.652463 11 C s 199 7.102728 8 C s
145 -5.517395 6 C s 174 5.169116 7 C py
415 -4.645699 16 C s 173 4.004721 7 C px
282 3.475541 11 C py 38 -3.452550 2 C px
334 3.425578 13 C s 254 3.371879 10 C px
Vector 416 Occ=0.000000D+00 E= 3.703420D+00
MO Center= 5.7D-01, -7.1D-01, 3.7D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.592267 13 C d -1 391 0.554726 15 C pz
343 -0.531343 13 C d -1 186 -0.440262 7 C d -1
215 0.440878 8 C d 1 107 -0.437523 4 C d 1
94 -0.418633 4 C pz 402 0.409461 15 C d -1
148 -0.403062 6 C pz 260 0.383512 10 C pz
Vector 417 Occ=0.000000D+00 E= 3.717211D+00
MO Center= 4.5D-01, -1.8D-01, 4.1D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.605745 4 C pz 67 0.601516 3 C pz
175 0.557251 7 C pz 148 -0.520006 6 C pz
287 -0.498607 11 C pz 121 0.487733 5 C pz
134 0.438007 5 C d 1 107 -0.429724 4 C d 1
105 0.391463 4 C d -1 418 -0.392571 16 C pz
Vector 418 Occ=0.000000D+00 E= 3.729009D+00
MO Center= 2.6D-01, 1.1D+00, 5.5D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.570685 3 C d -1 105 -0.565543 4 C d -1
40 0.512287 2 C pz 188 -0.510322 7 C d 1
152 0.453467 6 C pz 179 -0.455234 7 C pz
418 -0.446613 16 C pz 100 0.441688 4 C d -1
73 -0.428797 3 C d -1 183 0.430395 7 C d 1
Vector 419 Occ=0.000000D+00 E= 3.737044D+00
MO Center= 1.4D-01, 7.6D-01, 3.1D-05, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 -8.715605 7 C py 37 8.491431 2 C s
64 -5.916174 3 C s 199 -5.708414 8 C s
38 4.654752 2 C px 200 -3.795573 8 C px
147 3.738250 6 C py 388 2.790197 15 C s
442 -2.413112 17 C s 253 2.325848 10 C s
Vector 420 Occ=0.000000D+00 E= 3.743903D+00
MO Center= 1.3D-01, -6.8D-01, 6.6D-05, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 7.159909 17 C s 145 6.561467 6 C s
37 -5.182250 2 C s 255 4.891687 10 C py
415 -4.284867 16 C s 173 -3.544586 7 C px
443 3.500203 17 C px 253 -3.408224 10 C s
334 3.367091 13 C s 172 -2.404525 7 C s
Vector 421 Occ=0.000000D+00 E= 3.751130D+00
MO Center= 2.4D-01, -3.2D-01, 1.2D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 -0.541344 11 C d -1 289 0.504231 11 C d -1
350 -0.497547 13 C d 1 154 0.411333 6 C d -1
458 0.409990 17 C d 1 345 0.380447 13 C d 1
159 -0.371772 6 C d -1 445 -0.353690 17 C pz
456 -0.350218 17 C d -1 186 -0.345062 7 C d -1
Vector 422 Occ=0.000000D+00 E= 3.754266D+00
MO Center= 2.1D-01, -1.2D-01, 2.9D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 4.155674 10 C s 91 3.685351 4 C s
151 3.314268 6 C py 286 3.234863 11 C py
257 3.148366 10 C s 446 3.158894 17 C s
176 -2.961094 7 C s 443 -2.966890 17 C px
118 -2.806061 5 C s 205 2.652034 8 C py
Vector 423 Occ=0.000000D+00 E= 3.755667D+00
MO Center= 2.2D-01, -1.6D+00, 6.0D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.757501 8 C d 1 267 0.750208 10 C d -1
391 -0.695571 15 C pz 256 0.675089 10 C pz
404 -0.619487 15 C d 1 202 -0.605246 8 C pz
418 0.565657 16 C pz 262 -0.549703 10 C d -1
431 -0.545023 16 C d 1 350 0.541999 13 C d 1
Vector 424 Occ=0.000000D+00 E= 3.768053D+00
MO Center= 3.8D-01, -3.9D-01, 6.7D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 8.327356 10 C py 442 6.637149 17 C s
334 -5.475327 13 C s 199 -5.386082 8 C s
282 -4.847630 11 C py 200 -4.721048 8 C px
172 4.600274 7 C s 281 3.833243 11 C px
335 3.113097 13 C px 64 2.985794 3 C s
Vector 425 Occ=0.000000D+00 E= 3.785196D+00
MO Center= 7.8D-02, -1.5D+00, 1.3D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 0.683602 16 C d -1 445 -0.633896 17 C pz
402 -0.607744 15 C d -1 269 0.599165 10 C d 1
287 -0.581110 11 C pz 213 0.549705 8 C d -1
260 0.513155 10 C pz 418 0.515705 16 C pz
424 -0.504747 16 C d -1 264 -0.451907 10 C d 1
Vector 426 Occ=0.000000D+00 E= 3.790330D+00
MO Center= 3.7D-01, 1.2D+00, 8.6D-06, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 6.382204 5 C s 145 -5.485886 6 C s
257 -5.162702 10 C s 176 4.978235 7 C s
151 -4.939439 6 C py 199 -4.645236 8 C s
286 -4.082201 11 C py 307 2.984873 12 O s
446 -2.963629 17 C s 146 -2.850281 6 C px
Vector 427 Occ=0.000000D+00 E= 3.798257D+00
MO Center= 1.9D-01, -7.3D-01, 1.1D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 4.300172 11 C s 145 -3.645244 6 C s
37 3.589118 2 C s 172 -3.392544 7 C s
173 2.896235 7 C px 253 2.905372 10 C s
281 2.685887 11 C px 336 -2.585184 13 C py
388 -2.581746 15 C s 334 -2.500019 13 C s
Vector 428 Occ=0.000000D+00 E= 3.839208D+00
MO Center= 3.3D-01, -3.8D-01, -2.9D-05, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 7.161735 10 C s 415 -5.722218 16 C s
281 4.978445 11 C px 255 4.276623 10 C py
282 -4.205806 11 C py 442 3.903926 17 C s
118 3.663649 5 C s 254 3.108461 10 C px
146 -2.985562 6 C px 173 -2.883224 7 C px
Vector 429 Occ=0.000000D+00 E= 3.843285D+00
MO Center= -1.5D-01, 1.3D+00, 3.7D-05, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.408695 7 C d -1 159 -0.992918 6 C d -1
53 0.973897 2 C d 1 134 0.758699 5 C d 1
40 -0.743681 2 C pz 148 -0.739221 6 C pz
67 0.718168 3 C pz 181 -0.714695 7 C d -1
121 0.664595 5 C pz 267 -0.664423 10 C d -1
Vector 430 Occ=0.000000D+00 E= 3.852685D+00
MO Center= -1.8D-01, 3.8D-02, 2.8D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 6.408872 17 C s 280 -5.197243 11 C s
255 5.057306 10 C py 145 -4.409197 6 C s
37 4.021622 2 C s 199 -3.732812 8 C s
38 2.879266 2 C px 443 2.826682 17 C px
200 -2.709289 8 C px 151 2.575918 6 C py
Vector 431 Occ=0.000000D+00 E= 3.860028D+00
MO Center= -9.7D-01, 2.5D+00, -1.0D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.841927 6 C d 1 493 -0.826782 19 H pz
188 0.814548 7 C d 1 287 0.692960 11 C pz
260 -0.604034 10 C pz 132 -0.599096 5 C d -1
152 -0.535440 6 C pz 496 0.484156 19 H pz
183 -0.464411 7 C d 1 156 -0.421153 6 C d 1
Vector 432 Occ=0.000000D+00 E= 3.866046D+00
MO Center= 5.6D-01, -4.3D-02, 8.5D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 5.886433 6 C s 388 5.668641 15 C s
64 3.588885 3 C s 172 -3.583583 7 C s
254 3.344038 10 C px 173 -3.279415 7 C px
68 -3.205890 3 C s 334 -2.867660 13 C s
91 -2.783554 4 C s 95 2.747776 4 C s
Vector 433 Occ=0.000000D+00 E= 3.887514D+00
MO Center= 7.2D-01, -2.8D-01, -5.1D-06, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.491427 7 C s 257 -4.192588 10 C s
419 4.178331 16 C s 334 3.991093 13 C s
68 -3.868558 3 C s 338 -3.718933 13 C s
388 -3.473583 15 C s 122 3.396552 5 C s
390 -3.001979 15 C py 392 -2.950196 15 C s
Vector 434 Occ=0.000000D+00 E= 3.889645D+00
MO Center= -6.8D-01, -2.0D+00, 4.8D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 1.033804 10 C d 1 296 0.864841 11 C d 1
458 -0.688123 17 C d 1 553 -0.684214 25 H pz
283 0.671966 11 C pz 152 0.654826 6 C pz
256 -0.653540 10 C pz 264 -0.576715 10 C d 1
179 -0.551451 7 C pz 267 0.533936 10 C d -1
Vector 435 Occ=0.000000D+00 E= 3.898433D+00
MO Center= -2.5D-01, -1.7D+00, 2.8D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 1.085459 10 C d -1 294 -0.866327 11 C d -1
350 -0.789029 13 C d 1 458 -0.761243 17 C d 1
404 0.683078 15 C d 1 418 -0.671262 16 C pz
283 0.613892 11 C pz 391 0.613874 15 C pz
337 -0.599871 13 C pz 431 0.580936 16 C d 1
Vector 436 Occ=0.000000D+00 E= 3.928653D+00
MO Center= 2.8D-01, -7.6D-01, 8.4D-05, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 6.362191 13 C s 280 -5.311978 11 C s
174 -5.230453 7 C py 147 4.667025 6 C py
255 -4.090468 10 C py 307 4.078604 12 O s
388 -3.095512 15 C s 172 2.927559 7 C s
281 -2.816380 11 C px 282 2.797765 11 C py
Vector 437 Occ=0.000000D+00 E= 3.943450D+00
MO Center= -1.3D+00, 2.1D+00, 1.3D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.005967 2 C d -1 188 0.998802 7 C d 1
493 0.798901 19 H pz 161 0.768926 6 C d 1
186 0.602925 7 C d -1 132 -0.558479 5 C d -1
215 -0.485340 8 C d 1 496 -0.482674 19 H pz
80 -0.470096 3 C d 1 183 -0.461021 7 C d 1
Vector 438 Occ=0.000000D+00 E= 3.948517D+00
MO Center= -2.8D-01, -6.3D-01, 9.4D-05, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 7.472386 6 C s 254 7.359125 10 C px
201 -7.255954 8 C py 173 -6.265233 7 C px
174 -5.551805 7 C py 280 -5.332009 11 C s
255 -4.813379 10 C py 257 -4.177434 10 C s
281 4.169821 11 C px 176 4.086965 7 C s
Vector 439 Occ=0.000000D+00 E= 3.983485D+00
MO Center= 7.0D-02, -3.7D-01, 2.6D-04, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 6.131772 16 C s 199 5.846301 8 C s
442 -5.848982 17 C s 280 -5.251984 11 C s
334 4.374642 13 C s 172 -4.223771 7 C s
417 3.533255 16 C py 37 -3.402715 2 C s
443 -3.108525 17 C px 388 -2.949657 15 C s
Vector 440 Occ=0.000000D+00 E= 3.985990D+00
MO Center= -8.6D-01, -2.0D+00, 3.8D-04, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
456 -1.056958 17 C d -1 269 1.037215 10 C d 1
296 0.845423 11 C d 1 553 0.739677 25 H pz
267 -0.641659 10 C d -1 431 -0.608675 16 C d 1
348 0.604429 13 C d -1 451 0.472521 17 C d -1
264 -0.460851 10 C d 1 556 -0.444318 25 H pz
Vector 441 Occ=0.000000D+00 E= 4.005399D+00
MO Center= 3.1D-01, 1.9D+00, -1.3D-05, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 9.430931 2 C s 172 -8.247951 7 C s
64 -8.115612 3 C s 118 -7.704973 5 C s
91 7.178328 4 C s 145 6.927105 6 C s
442 -4.351720 17 C s 66 4.315942 3 C py
119 4.170848 5 C px 38 4.122844 2 C px
Vector 442 Occ=0.000000D+00 E= 4.027494D+00
MO Center= 2.0D-01, -5.5D-01, 9.1D-05, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 8.696715 13 C s 253 8.308694 10 C s
442 -7.942435 17 C s 388 -6.686724 15 C s
280 -6.215396 11 C s 255 -5.871490 10 C py
415 5.508267 16 C s 282 4.763103 11 C py
172 3.966047 7 C s 174 -3.941078 7 C py
Vector 443 Occ=0.000000D+00 E= 4.046214D+00
MO Center= 5.4D-02, 1.5D+00, 8.2D-05, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 5.400887 8 C s 39 -4.367081 2 C py
173 3.615007 7 C px 253 -3.554915 10 C s
146 3.467626 6 C px 255 -2.997404 10 C py
307 -2.946634 12 O s 419 -2.780686 16 C s
280 2.737248 11 C s 95 2.701469 4 C s
Vector 444 Occ=0.000000D+00 E= 4.047617D+00
MO Center= 8.2D-01, 4.2D+00, 4.0D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.833698 21 H pz 503 0.691992 20 H pz
516 -0.675754 21 H pz 506 -0.562468 20 H pz
523 0.382804 22 H pz 260 -0.347191 10 C pz
100 -0.341027 4 C d -1 152 -0.317545 6 C pz
287 0.313602 11 C pz 73 -0.288871 3 C d -1
Vector 445 Occ=0.000000D+00 E= 4.072718D+00
MO Center= -1.1D-02, 6.4D-01, 1.3D-05, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 4.886279 6 C s 37 4.171994 2 C s
174 -3.872959 7 C py 172 -3.722837 7 C s
95 -3.267421 4 C s 255 2.813098 10 C py
442 2.808433 17 C s 199 -2.783191 8 C s
281 2.773508 11 C px 444 2.739586 17 C py
Vector 446 Occ=0.000000D+00 E= 4.087195D+00
MO Center= 5.3D-01, 3.9D+00, 3.6D-05, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
503 0.859499 20 H pz 506 -0.792735 20 H pz
523 -0.591154 22 H pz 526 0.516432 22 H pz
513 -0.442726 21 H pz 78 0.426725 3 C d -1
516 0.404407 21 H pz 67 0.377112 3 C pz
73 -0.367022 3 C d -1 129 -0.330516 5 C d 1
Vector 447 Occ=0.000000D+00 E= 4.095028D+00
MO Center= -7.4D-01, 2.5D+00, -4.0D-06, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 10.197038 7 C s 64 9.347856 3 C s
145 -8.650624 6 C s 91 -8.213567 4 C s
118 6.456077 5 C s 37 -6.324817 2 C s
173 5.064643 7 C px 146 3.967863 6 C px
119 -3.812597 5 C px 38 -3.438538 2 C px
Vector 448 Occ=0.000000D+00 E= 4.096400D+00
MO Center= 7.3D-02, -4.2D+00, 2.0D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
543 0.997168 24 H pz 546 -0.849119 24 H pz
533 0.557860 23 H pz 424 0.437215 16 C d -1
536 -0.430342 23 H pz 429 -0.423819 16 C d -1
179 -0.323994 7 C pz 418 0.310876 16 C pz
449 -0.305517 17 C pz 206 0.276431 8 C pz
Vector 449 Occ=0.000000D+00 E= 4.097438D+00
MO Center= -4.9D-01, -1.2D+00, 3.8D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 5.343300 16 C s 253 4.812370 10 C s
442 -4.493148 17 C s 388 -3.780896 15 C s
443 -3.208492 17 C px 91 3.034074 4 C s
64 -2.759264 3 C s 95 2.708859 4 C s
255 -2.645894 10 C py 254 2.532166 10 C px
Vector 450 Occ=0.000000D+00 E= 4.120356D+00
MO Center= 2.0D+00, 3.2D+00, 1.2D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
523 0.916876 22 H pz 526 -0.850833 22 H pz
513 -0.655369 21 H pz 516 0.651287 21 H pz
152 -0.607567 6 C pz 179 0.602295 7 C pz
121 0.560041 5 C pz 94 -0.495613 4 C pz
134 -0.464075 5 C d 1 44 -0.402059 2 C pz
Vector 451 Occ=0.000000D+00 E= 4.124378D+00
MO Center= 2.2D-01, -2.4D-01, 1.8D-05, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 4.313566 13 C s 118 4.215266 5 C s
173 -3.811695 7 C px 146 -3.727396 6 C px
388 -3.600220 15 C s 172 -3.151108 7 C s
415 2.658440 16 C s 91 -2.572280 4 C s
419 -2.446575 16 C s 338 2.418381 13 C s
Vector 452 Occ=0.000000D+00 E= 4.148065D+00
MO Center= 2.1D-01, -6.3D-01, 6.2D-05, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.250171 11 C px 280 -6.061022 11 C s
254 5.975602 10 C px 145 5.405418 6 C s
253 5.071747 10 C s 151 4.251309 6 C py
201 -4.171062 8 C py 173 -3.867714 7 C px
146 -3.642324 6 C px 95 -3.413780 4 C s
Vector 453 Occ=0.000000D+00 E= 4.154686D+00
MO Center= 1.2D+00, -4.1D+00, 1.4D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 1.013347 23 H pz 536 -0.925296 23 H pz
260 -0.608631 10 C pz 543 -0.578513 24 H pz
391 0.565907 15 C pz 546 0.562039 24 H pz
287 0.556102 11 C pz 341 -0.495745 13 C pz
418 -0.465555 16 C pz 449 0.453074 17 C pz
Vector 454 Occ=0.000000D+00 E= 4.174970D+00
MO Center= 5.2D-03, 3.0D-01, 9.7D-05, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 8.755612 11 C s 172 -6.704826 7 C s
253 -6.091977 10 C s 37 5.324929 2 C s
254 -4.894694 10 C px 281 -4.293376 11 C px
415 -4.206410 16 C s 388 3.634595 15 C s
335 3.243815 13 C px 334 -3.134074 13 C s
Vector 455 Occ=0.000000D+00 E= 4.181148D+00
MO Center= -1.9D-01, 3.2D-03, 6.9D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 -7.416960 11 C s 253 7.313699 10 C s
200 -5.324041 8 C px 254 4.832660 10 C px
199 -4.090173 8 C s 281 3.824700 11 C px
255 3.782255 10 C py 415 3.780142 16 C s
95 -3.450507 4 C s 388 -3.412063 15 C s
Vector 456 Occ=0.000000D+00 E= 4.202808D+00
MO Center= -3.3D-01, -6.4D-01, 1.4D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 -4.876027 17 C s 253 4.558457 10 C s
415 3.481203 16 C s 281 3.074148 11 C px
388 -2.929803 15 C s 280 -2.781208 11 C s
91 2.764797 4 C s 37 2.734268 2 C s
64 -2.656594 3 C s 417 2.666258 16 C py
Vector 457 Occ=0.000000D+00 E= 4.219233D+00
MO Center= 6.4D-02, 4.8D-01, 4.6D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 7.074254 11 C s 253 -5.397889 10 C s
334 -4.874069 13 C s 419 -4.518350 16 C s
254 -3.943506 10 C px 205 3.796249 8 C py
388 3.735538 15 C s 37 3.662897 2 C s
415 -3.504288 16 C s 258 -3.484283 10 C px
Vector 458 Occ=0.000000D+00 E= 4.242364D+00
MO Center= -2.4D-01, 7.0D-01, 1.9D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 12.742714 7 C s 145 -11.203785 6 C s
37 -6.394530 2 C s 118 6.122906 5 C s
91 -5.410763 4 C s 199 -5.045213 8 C s
64 4.709401 3 C s 253 4.688172 10 C s
442 -3.542639 17 C s 173 3.250728 7 C px
Vector 459 Occ=0.000000D+00 E= 4.252508D+00
MO Center= -6.9D-01, -1.2D+00, 4.2D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 4.172910 17 C s 199 -3.646798 8 C s
254 -2.559708 10 C px 255 2.542098 10 C py
253 -2.315602 10 C s 282 -2.294896 11 C py
334 -2.257192 13 C s 388 2.202581 15 C s
145 -2.187932 6 C s 172 2.112708 7 C s
Vector 460 Occ=0.000000D+00 E= 4.300200D+00
MO Center= 5.2D-01, -5.6D-01, 4.6D-05, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 6.155980 5 C s 145 -5.253918 6 C s
334 -4.858358 13 C s 91 -4.783740 4 C s
280 4.335173 11 C s 172 3.939615 7 C s
205 3.486032 8 C py 388 3.465905 15 C s
258 -3.267112 10 C px 95 -2.877326 4 C s
Vector 461 Occ=0.000000D+00 E= 4.327663D+00
MO Center= -9.0D-03, 2.9D-01, 1.8D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 5.145269 10 C s 442 -4.503962 17 C s
199 -4.352387 8 C s 280 -3.854081 11 C s
334 3.792939 13 C s 118 -3.576059 5 C s
205 -3.328545 8 C py 255 -2.986767 10 C py
91 2.716648 4 C s 174 -2.670210 7 C py
Vector 462 Occ=0.000000D+00 E= 4.344598D+00
MO Center= -1.1D+00, 2.2D+00, 1.8D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 6.393923 7 C s 199 -5.224107 8 C s
95 4.678219 4 C s 118 4.497125 5 C s
145 -3.748455 6 C s 69 -3.050354 3 C px
37 -2.694584 2 C s 415 -2.618853 16 C s
442 2.596316 17 C s 255 2.498297 10 C py
Vector 463 Occ=0.000000D+00 E= 4.351080D+00
MO Center= -6.7D-01, -3.9D-01, 1.7D-04, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 12.031488 10 C s 442 -8.383949 17 C s
280 -7.441997 11 C s 172 -6.175418 7 C s
37 4.029384 2 C s 334 3.672348 13 C s
178 -3.589370 7 C py 145 3.542767 6 C s
415 3.416032 16 C s 68 -3.223971 3 C s
Vector 464 Occ=0.000000D+00 E= 4.365891D+00
MO Center= -2.8D-01, -8.6D-02, 2.0D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.569263 2 C s 307 4.212927 12 O s
281 -4.040319 11 C px 280 -2.819963 11 C s
254 -2.700079 10 C px 334 2.647957 13 C s
286 -2.321383 11 C py 469 -2.164579 18 O s
444 -2.151288 17 C py 64 -2.037722 3 C s
Vector 465 Occ=0.000000D+00 E= 4.389837D+00
MO Center= 2.2D-01, -2.1D-01, 3.1D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.670134 3 C s 415 -4.493709 16 C s
118 4.142790 5 C s 37 -3.445619 2 C s
91 -3.317435 4 C s 95 3.306988 4 C s
145 -2.868627 6 C s 147 -2.882563 6 C py
420 -2.816665 16 C px 120 -2.680214 5 C py
Vector 466 Occ=0.000000D+00 E= 4.400393D+00
MO Center= -3.5D-01, 4.8D-01, 1.7D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -3.695832 3 C s 95 3.621552 4 C s
64 3.447642 3 C s 122 3.032981 5 C s
120 -2.995207 5 C py 199 2.640500 8 C s
258 2.591383 10 C px 146 -2.524870 6 C px
174 2.357104 7 C py 145 -2.295966 6 C s
Vector 467 Occ=0.000000D+00 E= 4.422837D+00
MO Center= -4.5D-02, 1.7D+00, 1.4D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 6.931071 10 C s 118 -6.100919 5 C s
37 5.297969 2 C s 64 -4.866368 3 C s
91 4.846249 4 C s 442 -4.510528 17 C s
145 4.170985 6 C s 39 4.085216 2 C py
120 -3.996408 5 C py 65 3.652669 3 C px
Vector 468 Occ=0.000000D+00 E= 4.442212D+00
MO Center= 1.2D-01, -9.0D-01, 1.5D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.714508 6 C px 173 3.112977 7 C px
174 -2.684240 7 C py 254 -2.470155 10 C px
37 2.369486 2 C s 39 -2.263731 2 C py
336 -2.157071 13 C py 95 -2.137888 4 C s
201 2.140314 8 C py 199 -2.111712 8 C s
Vector 469 Occ=0.000000D+00 E= 4.463520D+00
MO Center= 3.8D-01, 1.6D+00, 1.5D-05, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 5.817401 5 C s 39 -5.250734 2 C py
145 -5.228734 6 C s 68 4.686828 3 C s
172 -4.466779 7 C s 37 4.291634 2 C s
173 4.147076 7 C px 177 3.818975 7 C px
122 -3.577730 5 C s 253 3.484478 10 C s
Vector 470 Occ=0.000000D+00 E= 4.483790D+00
MO Center= 2.8D-01, -1.6D+00, 1.2D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 -5.373014 16 C px 91 5.335979 4 C s
444 4.605424 17 C py 172 -4.306565 7 C s
336 -4.202759 13 C py 389 -4.098966 15 C px
118 -3.471178 5 C s 254 3.218558 10 C px
281 3.231871 11 C px 95 -3.155571 4 C s
Vector 471 Occ=0.000000D+00 E= 4.493939D+00
MO Center= 1.4D-01, -7.3D-01, 1.8D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 6.426891 16 C s 174 6.162674 7 C py
91 -5.829880 4 C s 444 5.647977 17 C py
39 5.316187 2 C py 95 5.321121 4 C s
37 -5.227905 2 C s 254 5.089414 10 C px
64 4.750335 3 C s 65 4.001293 3 C px
Vector 472 Occ=0.000000D+00 E= 4.505512D+00
MO Center= 3.5D-01, 6.0D-01, 1.5D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 6.601818 7 C px 146 6.051889 6 C px
120 5.404207 5 C py 281 -5.325213 11 C px
254 -5.234160 10 C px 255 -5.216861 10 C py
444 -5.064105 17 C py 39 -4.981020 2 C py
280 4.671600 11 C s 442 -4.580862 17 C s
Vector 473 Occ=0.000000D+00 E= 4.526845D+00
MO Center= 2.2D-02, -1.0D+00, 2.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 4.829039 17 C s 173 4.676922 7 C px
146 4.616680 6 C px 388 4.166614 15 C s
255 4.015453 10 C py 200 -3.979763 8 C px
444 3.913037 17 C py 174 -3.337505 7 C py
120 3.271312 5 C py 415 -3.212008 16 C s
Vector 474 Occ=0.000000D+00 E= 4.616450D+00
MO Center= 5.4D-01, -2.3D-01, 1.8D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 4.895877 15 C s 95 4.448386 4 C s
91 -3.403205 4 C s 185 -3.385486 7 C d -2
416 -2.624074 16 C px 149 -2.414069 6 C s
415 -2.420381 16 C s 54 2.369229 2 C d 2
150 -2.310497 6 C px 158 -2.291952 6 C d -2
Vector 475 Occ=0.000000D+00 E= 4.681949D+00
MO Center= 2.9D-01, 1.6D+00, -2.6D-05, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 4.941915 11 C s 415 -3.552134 16 C s
508 3.368999 21 H s 388 3.333102 15 C s
172 -3.186489 7 C s 37 3.157403 2 C s
145 3.030723 6 C s 253 -2.868553 10 C s
104 -2.770059 4 C d -2 254 -2.496689 10 C px
Vector 476 Occ=0.000000D+00 E= 4.703315D+00
MO Center= 4.0D-01, -1.3D+00, 7.8D-05, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 3.990725 6 C s 173 -3.760851 7 C px
146 -3.711176 6 C px 172 -3.463088 7 C s
280 2.850892 11 C s 415 -2.586419 16 C s
151 2.454404 6 C py 91 2.422198 4 C s
286 2.415964 11 C py 351 2.290787 13 C d 2
Vector 477 Occ=0.000000D+00 E= 4.821510D+00
MO Center= 5.7D-01, 9.3D-01, 4.6D-05, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 3.856831 10 C s 388 -3.821903 15 C s
307 -2.555534 12 O s 91 -2.432940 4 C s
95 2.444976 4 C s 151 -2.291511 6 C py
280 -2.293463 11 C s 172 2.237607 7 C s
281 2.142106 11 C px 97 -2.022397 4 C py
Vector 478 Occ=0.000000D+00 E= 4.859174D+00
MO Center= 1.9D-02, 2.1D+00, -5.1D-06, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.428655 3 C s 118 -3.254449 5 C s
498 -2.801804 20 H s 151 2.667826 6 C py
253 2.582878 10 C s 280 -2.371276 11 C s
286 2.188183 11 C py 257 2.094802 10 C s
178 2.054490 7 C py 176 -1.989408 7 C s
Vector 479 Occ=0.000000D+00 E= 4.895303D+00
MO Center= 1.9D-02, -1.9D+00, 1.7D-04, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 4.213151 16 C s 538 -3.144473 24 H s
307 2.863572 12 O s 432 -2.189780 16 C d 2
176 1.954301 7 C s 428 1.871935 16 C d -2
266 -1.827650 10 C d -2 419 1.833980 16 C s
95 1.806662 4 C s 443 -1.741884 17 C px
Vector 480 Occ=0.000000D+00 E= 4.955393D+00
MO Center= 6.9D-01, 5.9D-01, 5.6D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 5.635012 11 C py 257 4.857199 10 C s
176 -4.817794 7 C s 95 4.317795 4 C s
149 -4.238680 6 C s 151 4.138732 6 C py
41 -3.762755 2 C s 205 2.785385 8 C py
177 2.747682 7 C px 43 -2.706634 2 C py
Vector 481 Occ=0.000000D+00 E= 5.087663D+00
MO Center= 5.7D-01, -1.7D+00, 1.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 2.706094 7 C s 419 2.403710 16 C s
286 -2.385678 11 C py 199 2.208690 8 C s
393 2.018007 15 C px 95 1.998461 4 C s
340 1.979337 13 C py 284 -1.920795 11 C s
338 -1.885291 13 C s 37 -1.856133 2 C s
Vector 482 Occ=0.000000D+00 E= 5.141273D+00
MO Center= -1.7D+00, 2.2D+00, -3.0D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.420710 1 O pz 5 -1.134428 1 O pz
44 -1.123179 2 C pz 13 -1.031793 1 O pz
179 0.784184 7 C pz 306 -0.695899 12 O pz
17 0.612682 1 O pz 310 0.572316 12 O pz
302 0.552037 12 O pz 71 0.507020 3 C pz
Vector 483 Occ=0.000000D+00 E= 5.159973D+00
MO Center= 8.1D-01, 6.3D-01, -2.3D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 1.421524 12 O pz 302 -1.118416 12 O pz
179 1.112645 7 C pz 310 -1.094353 12 O pz
152 -0.895689 6 C pz 44 -0.751863 2 C pz
9 0.717386 1 O pz 314 0.678979 12 O pz
5 -0.568832 1 O pz 287 -0.513416 11 C pz
Vector 484 Occ=0.000000D+00 E= 5.180047D+00
MO Center= 5.1D-01, 3.5D+00, -1.6D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.794336 3 C s 70 1.766994 3 C py
115 1.738861 5 C px 69 -1.670804 3 C px
95 1.563250 4 C s 145 -1.566827 6 C s
123 -1.530729 5 C px 61 1.409430 3 C px
88 1.394861 4 C px 500 -1.381989 20 H s
Vector 485 Occ=0.000000D+00 E= 5.182932D+00
MO Center= -2.2D+00, -2.6D+00, 5.8D-04, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
468 1.559414 18 O pz 449 -1.294630 17 C pz
464 -1.245362 18 O pz 260 1.203911 10 C pz
472 -1.122106 18 O pz 476 0.652254 18 O pz
422 0.573131 16 C pz 287 -0.396617 11 C pz
445 0.390239 17 C pz 256 -0.361819 10 C pz
Vector 486 Occ=0.000000D+00 E= 5.192881D+00
MO Center= 6.1D-01, 3.5D-01, 1.8D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 2.216251 10 C px 91 -1.873037 4 C s
393 1.775247 15 C px 340 1.760365 13 C py
149 -1.721441 6 C s 170 1.616978 7 C py
444 1.614848 17 C py 281 1.599101 11 C px
197 1.577415 8 C py 280 -1.579290 11 C s
Vector 487 Occ=0.000000D+00 E= 5.233817D+00
MO Center= -2.4D+00, 5.4D-02, 1.4D-04, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.601107 9 O pz 221 -1.274894 9 O pz
206 -1.110379 8 C pz 229 -1.108825 9 O pz
233 0.745068 9 O pz 179 0.564137 7 C pz
260 0.443620 10 C pz 202 0.382838 8 C pz
175 -0.270615 7 C pz 256 -0.271502 10 C pz
Vector 488 Occ=0.000000D+00 E= 5.234436D+00
MO Center= 1.3D+00, 1.6D+00, 6.9D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 4.540867 4 C s 118 4.086286 5 C s
91 -3.673254 4 C s 64 2.579874 3 C s
147 -2.008984 6 C py 392 1.819903 15 C s
420 -1.805054 16 C px 393 -1.768971 15 C px
151 -1.693643 6 C py 43 -1.585415 2 C py
Vector 489 Occ=0.000000D+00 E= 5.253022D+00
MO Center= 5.2D-01, -2.4D+00, 1.8D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 2.961715 5 C s 176 2.403727 7 C s
257 -2.261525 10 C s 415 -2.219369 16 C s
91 -1.905105 4 C s 388 1.883168 15 C s
64 1.752243 3 C s 147 -1.712903 6 C py
421 1.635758 16 C py 338 -1.580209 13 C s
Vector 490 Occ=0.000000D+00 E= 5.298127D+00
MO Center= 3.0D+00, -1.9D+00, -3.1D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
341 1.572275 13 C pz 360 -1.561829 14 O pz
287 -1.414069 11 C pz 356 1.244603 14 O pz
364 1.081612 14 O pz 260 0.915777 10 C pz
395 -0.823556 15 C pz 368 -0.760040 14 O pz
449 -0.651809 17 C pz 422 0.557598 16 C pz
Vector 491 Occ=0.000000D+00 E= 5.351663D+00
MO Center= 4.9D-01, -1.2D+00, 8.0D-05, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 2.728353 17 C py 266 -2.049633 10 C d -2
412 -2.048523 16 C px 385 -1.767245 15 C px
251 1.744284 10 C py 332 -1.554588 13 C py
293 -1.514350 11 C d -2 116 1.502532 5 C py
455 1.411707 17 C d -2 282 1.387838 11 C py
Vector 492 Occ=0.000000D+00 E= 5.395208D+00
MO Center= 6.5D-02, 1.6D+00, 1.1D-05, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.833743 2 C py 116 -2.310013 5 C py
185 -2.059686 7 C d -2 61 2.046562 3 C px
201 1.997018 8 C py 88 1.975003 4 C px
170 1.823904 7 C py 440 1.715024 17 C py
158 -1.624614 6 C d -2 50 1.491739 2 C d -2
Vector 493 Occ=0.000000D+00 E= 5.564523D+00
MO Center= 1.1D+00, -1.2D+00, -1.2D-04, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 3.795514 10 C py 145 -3.392272 6 C s
282 -3.319005 11 C py 419 2.984815 16 C s
336 -2.911192 13 C py 118 2.845665 5 C s
280 2.849789 11 C s 338 -2.816683 13 C s
201 2.778613 8 C py 199 -2.666503 8 C s
Vector 494 Occ=0.000000D+00 E= 5.662879D+00
MO Center= -7.9D-01, 2.0D-01, -4.2D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 5.840751 7 C px 201 5.802409 8 C py
254 -5.251738 10 C px 146 4.482844 6 C px
280 4.010901 11 C s 281 -3.997882 11 C px
145 -3.497855 6 C s 336 2.600924 13 C py
189 2.488892 7 C d 2 174 2.327943 7 C py
Vector 495 Occ=0.000000D+00 E= 5.753141D+00
MO Center= -1.4D+00, 2.7D-01, -4.2D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 6.464856 4 C s 254 -3.887154 10 C px
281 -3.905206 11 C px 43 -3.687724 2 C py
444 -3.079099 17 C py 336 2.960947 13 C py
174 2.865834 7 C py 420 -2.845169 16 C px
393 -2.811595 15 C px 37 -2.742473 2 C s
Vector 496 Occ=0.000000D+00 E= 5.794451D+00
MO Center= 8.5D-01, -7.8D-02, -1.3D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.380741 11 C px 254 3.307312 10 C px
307 -3.229664 12 O s 336 -2.846240 13 C py
253 2.164462 10 C s 95 2.117980 4 C s
146 2.095866 6 C px 444 2.030269 17 C py
270 1.676875 10 C d 2 297 -1.666571 11 C d 2
Vector 497 Occ=0.000000D+00 E= 5.813554D+00
MO Center= -2.2D+00, -7.5D-01, 2.3D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
469 2.692569 18 O s 255 -2.352160 10 C py
442 -2.215100 17 C s 10 -1.981373 1 O s
16 -1.716524 1 O py 232 -1.722824 9 O py
475 -1.663530 18 O py 286 -1.622674 11 C py
259 -1.540904 10 C py 37 1.480219 2 C s
Vector 498 Occ=0.000000D+00 E= 6.192669D+00
MO Center= 1.7D+00, -1.4D+00, -1.5D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 3.462186 14 O s 286 -2.423883 11 C py
95 -2.124814 4 C s 331 -1.955307 13 C px
358 -1.661444 14 O px 254 1.617387 10 C px
149 1.563903 6 C s 281 1.516398 11 C px
307 -1.519531 12 O s 351 -1.523073 13 C d 2
Vector 499 Occ=0.000000D+00 E= 6.277324D+00
MO Center= -2.1D+00, 4.9D-01, 6.7D-05, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 2.664276 4 C s 226 -2.614386 9 O s
199 2.456551 8 C s 196 -1.860282 8 C px
43 -1.788531 2 C py 281 -1.473846 11 C px
223 -1.331265 9 O px 253 -1.252254 10 C s
448 1.256733 17 C py 203 -1.228522 8 C s
Vector 500 Occ=0.000000D+00 E= 6.293441D+00
MO Center= -1.1D+00, 4.4D-01, -4.3D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.672791 9 O s 173 -2.309417 7 C px
37 -2.258761 2 C s 54 2.214015 2 C d 2
39 2.007725 2 C py 185 -1.917643 7 C d -2
176 -1.859388 7 C s 361 -1.868473 14 O s
254 1.825396 10 C px 200 1.770748 8 C px
Vector 501 Occ=0.000000D+00 E= 6.312371D+00
MO Center= -1.6D+00, -1.4D+00, 3.0D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 3.978039 9 O s 442 -3.942733 17 C s
255 -3.463952 10 C py 200 3.032970 8 C px
459 2.573993 17 C d 2 444 -2.433392 17 C py
266 2.353597 10 C d -2 196 2.209365 8 C px
254 -2.046052 10 C px 361 2.044879 14 O s
Vector 502 Occ=0.000000D+00 E= 6.373941D+00
MO Center= 9.0D-01, 2.3D-01, -1.7D-04, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 -3.157372 7 C py 37 2.914507 2 C s
118 -2.741432 5 C s 255 -2.547048 10 C py
147 2.293481 6 C py 442 -2.128353 17 C s
39 -2.039182 2 C py 172 -1.984111 7 C s
282 1.972750 11 C py 173 1.888437 7 C px
Vector 503 Occ=0.000000D+00 E= 6.967598D+00
MO Center= -2.4D+00, 7.2D-02, 1.1D-04, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 1.108085 9 O d -1 240 -0.583280 9 O d -1
179 0.429870 7 C pz 260 -0.428318 10 C pz
213 0.307102 8 C d -1 449 0.307601 17 C pz
44 -0.301517 2 C pz 287 0.238437 11 C pz
152 -0.227633 6 C pz 316 -0.152261 12 O d -1
Vector 504 Occ=0.000000D+00 E= 6.993747D+00
MO Center= -2.3D+00, 2.6D+00, -3.2D-04, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.112435 1 O d -1 24 -0.682890 1 O d -1
51 0.300883 2 C d -1 496 0.255910 19 H pz
318 -0.242598 12 O d 1 13 -0.208256 1 O pz
179 -0.189739 7 C pz 323 0.144806 12 O d 1
80 -0.139567 3 C d 1 44 0.121831 2 C pz
Vector 505 Occ=0.000000D+00 E= 7.023182D+00
MO Center= 9.1D-01, -2.2D+00, 3.8D-05, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 0.854391 14 O d -1 478 0.716438 18 O d -1
375 -0.440722 14 O d -1 483 -0.433267 18 O d -1
348 0.220586 13 C d -1 556 -0.168571 25 H pz
456 0.143885 17 C d -1 372 0.129523 14 O d 1
472 0.127960 18 O pz 260 0.126201 10 C pz
Vector 506 Occ=0.000000D+00 E= 7.036051D+00
MO Center= 4.1D-01, -1.7D+00, 7.6D-05, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 -0.732967 18 O d -1 370 0.668244 14 O d -1
318 -0.529432 12 O d 1 483 0.449897 18 O d -1
375 -0.350806 14 O d -1 323 0.334556 12 O d 1
348 0.210120 13 C d -1 456 -0.207029 17 C d -1
310 0.198879 12 O pz 159 0.190888 6 C d -1
Vector 507 Occ=0.000000D+00 E= 7.054300D+00
MO Center= -2.4D+00, 2.5D+00, -3.0D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.123413 1 O d 1 26 -0.746712 1 O d 1
53 -0.439268 2 C d 1 13 0.343849 1 O pz
186 -0.162428 7 C d -1 179 0.160196 7 C pz
316 0.151162 12 O d -1 188 0.147046 7 C d 1
78 0.145460 3 C d -1 260 0.139230 10 C pz
Vector 508 Occ=0.000000D+00 E= 7.063009D+00
MO Center= 8.2D-01, -3.7D-01, -9.3D-05, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 0.936288 12 O d 1 323 -0.610865 12 O d 1
478 -0.460175 18 O d -1 310 -0.380183 12 O pz
294 0.299765 11 C d -1 483 0.290796 18 O d -1
159 -0.280628 6 C d -1 370 0.250489 14 O d -1
372 0.235957 14 O d 1 267 -0.221662 10 C d -1
Vector 509 Occ=0.000000D+00 E= 7.078595D+00
MO Center= -2.4D+00, 8.6D-02, 1.1D-04, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 2.855513 4 C s 199 -2.769840 8 C s
200 -2.392828 8 C px 37 2.343249 2 C s
253 2.324470 10 C s 442 1.916498 17 C s
174 -1.897591 7 C py 255 1.749960 10 C py
172 1.711917 7 C s 226 -1.448791 9 O s
Vector 510 Occ=0.000000D+00 E= 7.089002D+00
MO Center= -2.2D+00, -2.5D+00, 5.8D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
480 1.122465 18 O d 1 485 -0.734626 18 O d 1
458 -0.427197 17 C d 1 472 0.332139 18 O pz
316 -0.183680 12 O d -1 260 0.157550 10 C pz
478 -0.156799 18 O d -1 269 0.150690 10 C d 1
429 -0.147827 16 C d -1 267 0.135095 10 C d -1
Vector 511 Occ=0.000000D+00 E= 7.130600D+00
MO Center= 3.1D+00, -1.9D+00, -3.3D-04, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 5.510893 11 C s 253 -4.015302 10 C s
388 3.794293 15 C s 254 -3.388334 10 C px
415 -3.167574 16 C s 281 -2.800773 11 C px
335 2.457734 13 C px 361 -1.938045 14 O s
443 1.748862 17 C px 334 -1.614866 13 C s
Vector 512 Occ=0.000000D+00 E= 7.177477D+00
MO Center= 1.6D+00, -1.2D-01, -2.1D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 1.040992 12 O d -1 321 -0.779809 12 O d -1
372 -0.376678 14 O d 1 161 -0.363205 6 C d 1
296 0.323042 11 C d 1 269 0.248348 10 C d 1
188 -0.246717 7 C d 1 377 0.237989 14 O d 1
159 -0.232992 6 C d -1 213 0.216413 8 C d -1
Vector 513 Occ=0.000000D+00 E= 7.218019D+00
MO Center= -2.3D+00, 4.0D-02, 9.9D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 1.133765 9 O d 1 242 -0.841929 9 O d 1
215 -0.616387 8 C d 1 229 0.532366 9 O pz
186 0.295808 7 C d -1 267 -0.297205 10 C d -1
318 0.196194 12 O d 1 198 -0.183593 8 C pz
269 0.172822 10 C d 1 456 -0.168878 17 C d -1
Vector 514 Occ=0.000000D+00 E= 7.252099D+00
MO Center= 1.6D+00, 1.3D-01, -2.2D-04, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 6.537813 6 C s 280 5.458417 11 C s
172 -4.674942 7 C s 253 -3.919861 10 C s
173 -2.561807 7 C px 146 -2.343028 6 C px
118 -2.103667 5 C s 91 1.971319 4 C s
254 -1.864444 10 C px 307 -1.693732 12 O s
Vector 515 Occ=0.000000D+00 E= 7.280330D+00
MO Center= -2.4D+00, 2.6D+00, -3.1D-04, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.841244 2 C s 172 -4.014618 7 C s
64 -3.766940 3 C s 10 -3.673441 1 O s
118 -2.416876 5 C s 145 2.139706 6 C s
91 2.102245 4 C s 95 2.111817 4 C s
205 1.808612 8 C py 488 1.625889 19 H s
Vector 516 Occ=0.000000D+00 E= 7.282831D+00
MO Center= 2.9D+00, -1.7D+00, -3.0D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 1.064961 14 O d 1 377 -0.780305 14 O d 1
350 -0.568317 13 C d 1 364 -0.469952 14 O pz
316 0.415107 12 O d -1 321 -0.349886 12 O d -1
294 -0.305924 11 C d -1 296 0.229878 11 C d 1
267 0.191768 10 C d -1 333 0.182900 13 C pz
Vector 517 Occ=0.000000D+00 E= 7.321996D+00
MO Center= -2.2D+00, -2.5D+00, 5.7D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 6.463823 17 C s 469 -3.547527 18 O s
253 -3.427575 10 C s 415 -3.300092 16 C s
205 -1.834005 8 C py 548 1.625638 25 H s
470 -1.617081 18 O px 37 -1.563292 2 C s
419 1.528835 16 C s 473 -1.449593 18 O s
Vector 518 Occ=0.000000D+00 E= 7.415658D+00
MO Center= -2.4D+00, 4.3D-01, 4.8D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 5.373070 8 C s 226 -3.025256 9 O s
227 -1.979855 9 O px 230 -1.935636 9 O s
253 -1.579471 10 C s 172 -1.508588 7 C s
442 -1.277423 17 C s 37 -1.124702 2 C s
216 1.056056 8 C d 2 255 -1.037146 10 C py
Vector 519 Occ=0.000000D+00 E= 7.437849D+00
MO Center= -2.2D+00, 1.1D+00, -8.6D-05, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.177138 8 C s 174 1.373610 7 C py
95 -1.321721 4 C s 50 1.279413 2 C d -2
173 1.224169 7 C px 12 1.072539 1 O py
14 -1.011711 1 O s 226 -0.948496 9 O s
18 -0.927620 1 O d -2 38 -0.904701 2 C px
Vector 520 Occ=0.000000D+00 E= 7.456724D+00
MO Center= -1.0D+00, -1.2D+00, 1.6D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 3.611122 8 C s 255 -1.610676 10 C py
172 -1.595753 7 C s 95 -1.408867 4 C s
254 1.260428 10 C px 334 1.238452 13 C s
253 -1.175962 10 C s 145 1.131477 6 C s
392 -1.048166 15 C s 455 -0.968096 17 C d -2
Vector 521 Occ=0.000000D+00 E= 7.495483D+00
MO Center= 1.7D+00, -1.5D+00, -2.1D-04, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 6.269330 13 C s 442 -3.189533 17 C s
361 -3.117123 14 O s 388 -2.147240 15 C s
255 -1.965227 10 C py 415 1.974776 16 C s
362 1.956918 14 O px 365 -1.578487 14 O s
281 -1.296074 11 C px 280 -1.277025 11 C s
Vector 522 Occ=0.000000D+00 E= 7.500656D+00
MO Center= -1.1D+00, -6.5D-01, 5.2D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 2.889751 13 C s 173 -2.000193 7 C px
212 1.518788 8 C d -2 95 1.495377 4 C s
361 -1.425279 14 O s 145 1.267805 6 C s
254 1.225231 10 C px 286 1.182961 11 C py
41 -1.163117 2 C s 201 -1.150481 8 C py
Vector 523 Occ=0.000000D+00 E= 7.520251D+00
MO Center= 1.6D+00, -1.8D+00, -1.2D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 1.934801 6 C s 151 -1.689255 6 C py
340 -1.534925 13 C py 420 -1.529555 16 C px
347 1.429746 13 C d -2 419 -1.342217 16 C s
446 -1.344036 17 C s 393 -1.249449 15 C px
338 1.174924 13 C s 334 -1.088299 13 C s
Vector 524 Occ=0.000000D+00 E= 7.616538D+00
MO Center= -2.4D+00, 2.6D+00, -3.0D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
488 -2.351947 19 H s 64 2.316295 3 C s
39 -2.076754 2 C py 145 -1.943077 6 C s
12 1.890579 1 O py 38 -1.767338 2 C px
419 1.769429 16 C s 14 -1.708888 1 O s
338 -1.675825 13 C s 11 -1.654919 1 O px
Vector 525 Occ=0.000000D+00 E= 7.659921D+00
MO Center= -2.2D+00, -2.5D+00, 5.7D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.078411 4 C s 280 2.530204 11 C s
254 -2.295558 10 C px 548 2.263816 25 H s
415 -2.241339 16 C s 444 -2.023742 17 C py
443 1.995849 17 C px 471 1.971671 18 O py
420 -1.851444 16 C px 473 1.816538 18 O s
Vector 526 Occ=0.000000D+00 E= 7.732039D+00
MO Center= 1.5D+00, 1.1D-01, -2.0D-04, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 4.215045 11 C s 253 -3.479214 10 C s
254 -3.372257 10 C px 281 -3.295367 11 C px
145 3.160260 6 C s 307 -2.535724 12 O s
309 -1.675658 12 O py 158 -1.544856 6 C d -2
297 1.508517 11 C d 2 185 -1.400410 7 C d -2
Vector 527 Occ=0.000000D+00 E= 7.784014D+00
MO Center= 1.6D+00, 8.4D-02, -2.2D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 4.270113 6 C px 281 -4.151689 11 C px
173 3.962491 7 C px 309 -3.710592 12 O py
254 -3.580213 10 C px 201 2.870824 8 C py
172 2.769600 7 C s 145 -2.190145 6 C s
282 -2.119465 11 C py 253 -1.922885 10 C s
Vector 528 Occ=0.000000D+00 E= 2.377163D+01
MO Center= 4.4D-01, 1.3D+00, 1.3D-05, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.063161 8 C s 253 -1.546592 10 C s
172 -1.522443 7 C s 340 1.020896 13 C py
338 -0.988569 13 C s 419 0.930759 16 C s
83 -0.904915 4 C s 122 -0.880181 5 C s
393 0.846869 15 C px 82 0.831695 4 C s
Vector 529 Occ=0.000000D+00 E= 2.393792D+01
MO Center= 3.0D-01, -1.0D+00, 1.3D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -1.943466 11 C py 176 1.922789 7 C s
257 -1.727036 10 C s 151 -1.616669 6 C py
41 1.484519 2 C s 338 -1.101724 13 C s
380 -1.014852 15 C s 254 0.994275 10 C px
149 0.987797 6 C s 446 -0.961554 17 C s
Vector 530 Occ=0.000000D+00 E= 2.410016D+01
MO Center= -3.7D-01, 8.3D-01, -3.1D-06, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 1.331874 8 C px 164 -1.138151 7 C s
255 -1.096394 10 C py 191 1.050994 8 C s
163 1.034088 7 C s 226 0.999792 9 O s
442 -1.000438 17 C s 190 -0.951863 8 C s
29 0.818135 2 C s 174 0.815942 7 C py
Vector 531 Occ=0.000000D+00 E= 2.414056D+01
MO Center= 4.2D-01, 2.8D+00, -1.4D-05, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.470265 3 C s 55 -1.333251 3 C s
145 1.164540 6 C s 110 -1.111475 5 C s
109 1.007874 5 C s 137 0.980452 6 C s
136 -0.886792 6 C s 254 0.854877 10 C px
173 -0.798185 7 C px 281 0.752956 11 C px
Vector 532 Occ=0.000000D+00 E= 2.416940D+01
MO Center= 1.2D-01, -2.2D-01, 9.4D-05, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.109830 2 C s 176 1.053181 7 C s
257 -1.009377 10 C s 434 -0.984228 17 C s
83 -0.951437 4 C s 245 0.942758 10 C s
380 0.901267 15 C s 433 0.890714 17 C s
29 0.865550 2 C s 82 0.861262 4 C s
Vector 533 Occ=0.000000D+00 E= 2.419069D+01
MO Center= 9.4D-01, -1.7D+00, 7.4D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 1.585878 11 C s 326 -1.438581 13 C s
325 1.301513 13 C s 272 1.142737 11 C s
271 -1.033315 11 C s 254 -0.939173 10 C px
335 0.846572 13 C px 253 -0.777812 10 C s
407 0.768789 16 C s 434 -0.753697 17 C s
Vector 534 Occ=0.000000D+00 E= 2.421537D+01
MO Center= 6.5D-01, 1.4D+00, 4.1D-05, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.172627 4 C s 83 1.053037 4 C s
110 -1.031044 5 C s 82 -0.952165 4 C s
109 0.933057 5 C s 56 -0.754313 3 C s
173 -0.748068 7 C px 137 0.738335 6 C s
253 0.727825 10 C s 119 0.714116 5 C px
Vector 535 Occ=0.000000D+00 E= 2.425399D+01
MO Center= 4.1D-01, -1.7D+00, 1.1D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
380 1.209147 15 C s 407 -1.152464 16 C s
379 -1.094230 15 C s 406 1.042335 16 C s
335 0.931269 13 C px 282 -0.886276 11 C py
255 0.804136 10 C py 443 0.793274 17 C px
174 0.782821 7 C py 245 -0.773995 10 C s
Vector 536 Occ=0.000000D+00 E= 2.427861D+01
MO Center= 1.2D-01, 1.7D-01, 5.9D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 1.784001 8 C s 164 -1.080613 7 C s
407 1.009699 16 C s 163 0.972946 7 C s
172 -0.962408 7 C s 255 -0.916981 10 C py
406 -0.911293 16 C s 83 0.815099 4 C s
82 -0.733511 4 C s 56 0.727998 3 C s
Vector 537 Occ=0.000000D+00 E= 2.435175D+01
MO Center= 1.3D-01, 1.7D+00, -3.2D-05, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.359564 2 C s 28 -1.216980 2 C s
110 -1.167814 5 C s 109 1.048870 5 C s
33 -0.908650 2 C s 281 -0.881133 11 C px
137 -0.872942 6 C s 136 0.781691 6 C s
114 0.748788 5 C s 95 -0.719609 4 C s
Vector 538 Occ=0.000000D+00 E= 2.440153D+01
MO Center= 2.3D-01, -1.3D+00, 8.6D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 1.166308 17 C s 176 1.097826 7 C s
245 1.096581 10 C s 326 -1.080695 13 C s
257 -1.045215 10 C s 433 -1.044313 17 C s
244 -0.983348 10 C s 325 0.968613 13 C s
205 -0.924295 8 C py 438 -0.779226 17 C s
Vector 539 Occ=0.000000D+00 E= 2.443623D+01
MO Center= 2.6D-01, -2.7D-01, -2.3D-05, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.486471 4 C s 272 1.322719 11 C s
280 1.238852 11 C s 271 -1.182800 11 C s
174 -1.053009 7 C py 146 1.019877 6 C px
191 -0.997811 8 C s 205 -1.002137 8 C py
254 -0.984992 10 C px 164 -0.939604 7 C s
Vector 540 Occ=0.000000D+00 E= 2.447995D+01
MO Center= -3.6D-01, -4.4D-01, 4.3D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 1.559810 8 C s 190 -1.389883 8 C s
255 -1.280369 10 C py 145 -1.144114 6 C s
281 -1.083365 11 C px 195 -1.057937 8 C s
266 -0.955684 10 C d -2 442 -0.956235 17 C s
307 0.822047 12 O s 245 0.804328 10 C s
Vector 541 Occ=0.000000D+00 E= 5.014948D+01
MO Center= -2.4D+00, 2.7D+00, -3.2D-04, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -2.340989 1 O s 1 2.236322 1 O s
38 -1.456081 2 C px 145 -1.246802 6 C s
10 -1.179665 1 O s 173 1.078006 7 C px
64 1.015358 3 C s 91 -0.990604 4 C s
174 0.932088 7 C py 199 0.740767 8 C s
Vector 542 Occ=0.000000D+00 E= 5.018642D+01
MO Center= -2.2D+00, -2.5D+00, 5.6D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
461 -2.271712 18 O s 460 2.170459 18 O s
443 -1.396536 17 C px 469 -1.140940 18 O s
280 -1.080399 11 C s 255 -0.955313 10 C py
415 0.928788 16 C s 254 0.913884 10 C px
388 -0.875779 15 C s 199 0.750966 8 C s
Vector 543 Occ=0.000000D+00 E= 5.021789D+01
MO Center= 4.8D-01, -1.6D-02, -1.1D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 -1.938077 12 O s 298 1.848378 12 O s
199 1.550642 8 C s 307 -1.323077 12 O s
218 -1.167655 9 O s 217 1.116201 9 O s
311 -1.056674 12 O s 254 0.872669 10 C px
147 -0.853445 6 C py 281 0.698039 11 C px
Vector 544 Occ=0.000000D+00 E= 5.030006D+01
MO Center= 9.1D-01, -1.1D+00, -1.4D-04, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 1.821189 11 C s 353 -1.753854 14 O s
352 1.676052 14 O s 253 -1.600101 10 C s
200 1.429711 8 C px 218 1.417771 9 O s
217 -1.352663 9 O s 335 1.160210 13 C px
174 1.099176 7 C py 388 1.025615 15 C s
Vector 545 Occ=0.000000D+00 E= 5.031688D+01
MO Center= 8.0D-01, -7.2D-01, -1.5D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 1.490745 14 O s 352 -1.424068 14 O s
218 1.395035 9 O s 217 -1.330473 9 O s
200 1.313568 8 C px 255 -1.295309 10 C py
145 1.188418 6 C s 299 -1.171300 12 O s
298 1.114527 12 O s 282 1.063011 11 C py
center of mass
--------------
x = 0.00019894 y = -0.02381622 z = 0.00004585
moments of inertia (a.u.)
------------------
4983.057851262342 441.994296487606 0.161050848824
441.994296487606 2498.321596583021 0.217955721515
0.161050848824 0.217955721515 7481.379332690984
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -1.612036 -0.721486 -0.721486 -0.169065
1 0 1 0 2.540457 1.295423 1.295423 -0.050390
1 0 0 1 0.000847 -0.003426 -0.003426 0.007699
2 2 0 0 -109.902388 -704.836244 -704.836244 1299.770101
2 1 1 0 11.118815 112.722518 112.722518 -214.326220
2 1 0 1 -0.000462 0.042925 0.042925 -0.086312
2 0 2 0 -79.303534 -1387.477836 -1387.477836 2695.652139
2 0 1 1 -0.002294 0.058266 0.058266 -0.118826
2 0 0 2 -80.719229 -40.359631 -40.359631 0.000033
Saving state for dft with suffix hess
/people/bylaska/Work/SNWC/tifany-153814-perm/dft-b3lyp-153814.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 2489.0 date: Sun Jul 24 11:37:43 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.88306E-08
Largest S eigenvalue : 9.05666E-06
Time after variat. SCF: 2491.4
Time prior to 1st pass: 2491.4
Total DFT energy = -876.028304088807
One electron energy = -3701.815840461015
Coulomb energy = 1688.906660319528
Exchange-Corr. energy = -116.558442118668
Nuclear repulsion energy = 1253.439318171349
Numeric. integr. density = 125.999979691816
Total iterative time = 59.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.626679 5.157481 -0.000615 0.004316 -0.001046 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000000 0.000000 0.000000
3 C -0.613661 7.171172 -0.000012 0.000000 0.000000 0.000000
4 C 2.021932 7.027940 0.000202 0.000000 0.000000 0.000000
5 C 3.218661 4.718551 0.000078 0.000000 0.000000 0.000000
6 C 1.748806 2.510727 -0.000176 0.000000 0.000000 0.000000
7 C -0.909701 2.563871 -0.000213 0.000000 0.000000 0.000000
8 C -2.343094 0.139900 0.000080 0.000000 0.000000 0.000000
9 O -4.656797 0.111619 0.000210 0.000000 0.000000 0.000000
10 C -0.773408 -2.168000 0.000235 0.000000 0.000000 0.000000
11 C 1.881999 -1.967092 -0.000141 0.000000 0.000000 0.000000
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 2595.1 date: Sun Jul 24 11:39:29 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.90149E-08
Largest S eigenvalue : 9.04685E-06
Time after variat. SCF: 2597.6
Time prior to 1st pass: 2597.6
Total DFT energy = -876.028304627341
One electron energy = -3701.156524808446
Coulomb energy = 1688.575227055403
Exchange-Corr. energy = -116.554963880692
Nuclear repulsion energy = 1253.107957006394
Numeric. integr. density = 125.999983344696
Total iterative time = 58.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.646679 5.157481 -0.000615 -0.004192 0.001044 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000000 0.000000 0.000000
3 C -0.613661 7.171172 -0.000012 0.000000 0.000000 0.000000
4 C 2.021932 7.027940 0.000202 0.000000 0.000000 0.000000
5 C 3.218661 4.718551 0.000078 0.000000 0.000000 0.000000
6 C 1.748806 2.510727 -0.000176 0.000000 0.000000 0.000000
7 C -0.909701 2.563871 -0.000213 0.000000 0.000000 0.000000
8 C -2.343094 0.139900 0.000080 0.000000 0.000000 0.000000
9 O -4.656797 0.111619 0.000210 0.000000 0.000000 0.000000
10 C -0.773408 -2.168000 0.000235 0.000000 0.000000 0.000000
11 C 1.881999 -1.967092 -0.000141 0.000000 0.000000 0.000000
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 2700.6 date: Sun Jul 24 11:41:15 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89241E-08
Largest S eigenvalue : 9.04914E-06
Time after variat. SCF: 2702.9
Time prior to 1st pass: 2702.9
Total DFT energy = -876.028295485348
One electron energy = -3701.362793088851
Coulomb energy = 1688.677671023673
Exchange-Corr. energy = -116.558864281249
Nuclear repulsion energy = 1253.215690861079
Numeric. integr. density = 125.999982182625
Total iterative time = 94.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.167481 -0.000615 -0.001072 0.006127 -0.000005
2 C -2.063207 4.978955 -0.000244 0.000000 0.000000 0.000000
3 C -0.613661 7.171172 -0.000012 0.000000 0.000000 0.000000
4 C 2.021932 7.027940 0.000202 0.000000 0.000000 0.000000
5 C 3.218661 4.718551 0.000078 0.000000 0.000000 0.000000
6 C 1.748806 2.510727 -0.000176 0.000000 0.000000 0.000000
7 C -0.909701 2.563871 -0.000213 0.000000 0.000000 0.000000
8 C -2.343094 0.139900 0.000080 0.000000 0.000000 0.000000
9 O -4.656797 0.111619 0.000210 0.000000 0.000000 0.000000
10 C -0.773408 -2.168000 0.000235 0.000000 0.000000 0.000000
11 C 1.881999 -1.967092 -0.000141 0.000000 0.000000 0.000000
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 2841.3 date: Sun Jul 24 11:43:36 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89209E-08
Largest S eigenvalue : 9.05438E-06
Time after variat. SCF: 2843.6
Time prior to 1st pass: 2843.6
Total DFT energy = -876.028296254900
One electron energy = -3701.608076469129
Coulomb energy = 1688.803224589292
Exchange-Corr. energy = -116.554556887373
Nuclear repulsion energy = 1253.331112512311
Numeric. integr. density = 125.999980970811
Total iterative time = 98.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.147481 -0.000615 0.001002 -0.005934 -0.000011
2 C -2.063207 4.978955 -0.000244 0.000000 0.000000 0.000000
3 C -0.613661 7.171172 -0.000012 0.000000 0.000000 0.000000
4 C 2.021932 7.027940 0.000202 0.000000 0.000000 0.000000
5 C 3.218661 4.718551 0.000078 0.000000 0.000000 0.000000
6 C 1.748806 2.510727 -0.000176 0.000000 0.000000 0.000000
7 C -0.909701 2.563871 -0.000213 0.000000 0.000000 0.000000
8 C -2.343094 0.139900 0.000080 0.000000 0.000000 0.000000
9 O -4.656797 0.111619 0.000210 0.000000 0.000000 0.000000
10 C -0.773408 -2.168000 0.000235 0.000000 0.000000 0.000000
11 C 1.881999 -1.967092 -0.000141 0.000000 0.000000 0.000000
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 2986.1 date: Sun Jul 24 11:46:00 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89284E-08
Largest S eigenvalue : 9.05189E-06
Time after variat. SCF: 2988.3
Time prior to 1st pass: 2988.4
Total DFT energy = -876.028324679211
One electron energy = -3701.485386790956
Coulomb energy = 1688.740714511348
Exchange-Corr. energy = -116.556697592427
Nuclear repulsion energy = 1253.273045192824
Numeric. integr. density = 125.999981519728
Total iterative time = 59.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 0.009385 -0.000010 -0.000006 0.000271
2 C -2.063207 4.978955 -0.000244 0.000000 0.000000 0.000000
3 C -0.613661 7.171172 -0.000012 0.000000 0.000000 0.000000
4 C 2.021932 7.027940 0.000202 0.000000 0.000000 0.000000
5 C 3.218661 4.718551 0.000078 0.000000 0.000000 0.000000
6 C 1.748806 2.510727 -0.000176 0.000000 0.000000 0.000000
7 C -0.909701 2.563871 -0.000213 0.000000 0.000000 0.000000
8 C -2.343094 0.139900 0.000080 0.000000 0.000000 0.000000
9 O -4.656797 0.111619 0.000210 0.000000 0.000000 0.000000
10 C -0.773408 -2.168000 0.000235 0.000000 0.000000 0.000000
11 C 1.881999 -1.967092 -0.000141 0.000000 0.000000 0.000000
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 3091.8 date: Sun Jul 24 11:47:46 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89294E-08
Largest S eigenvalue : 9.05194E-06
Time after variat. SCF: 3094.0
Time prior to 1st pass: 3094.1
Total DFT energy = -876.028324520983
One electron energy = -3701.485208981426
Coulomb energy = 1688.740611953071
Exchange-Corr. energy = -116.556692604618
Nuclear repulsion energy = 1253.272965111990
Numeric. integr. density = 125.999981520989
Total iterative time = 55.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.010615 -0.000009 -0.000011 -0.000287
2 C -2.063207 4.978955 -0.000244 0.000000 0.000000 0.000000
3 C -0.613661 7.171172 -0.000012 0.000000 0.000000 0.000000
4 C 2.021932 7.027940 0.000202 0.000000 0.000000 0.000000
5 C 3.218661 4.718551 0.000078 0.000000 0.000000 0.000000
6 C 1.748806 2.510727 -0.000176 0.000000 0.000000 0.000000
7 C -0.909701 2.563871 -0.000213 0.000000 0.000000 0.000000
8 C -2.343094 0.139900 0.000080 0.000000 0.000000 0.000000
9 O -4.656797 0.111619 0.000210 0.000000 0.000000 0.000000
10 C -0.773408 -2.168000 0.000235 0.000000 0.000000 0.000000
11 C 1.881999 -1.967092 -0.000141 0.000000 0.000000 0.000000
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 3193.2 date: Sun Jul 24 11:49:28 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.85985E-08
Largest S eigenvalue : 9.04402E-06
Time after variat. SCF: 3195.7
Time prior to 1st pass: 3195.8
Total DFT energy = -876.028293403605
One electron energy = -3701.543601767379
Coulomb energy = 1688.770923076973
Exchange-Corr. energy = -116.556963663022
Nuclear repulsion energy = 1253.301348949823
Numeric. integr. density = 125.999981834186
Total iterative time = 94.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.002751 0.000302 -0.000008
2 C -2.053207 4.978955 -0.000244 0.006457 0.000019 0.000002
3 C -0.613661 7.171172 -0.000012 0.000000 0.000000 0.000000
4 C 2.021932 7.027940 0.000202 0.000000 0.000000 0.000000
5 C 3.218661 4.718551 0.000078 0.000000 0.000000 0.000000
6 C 1.748806 2.510727 -0.000176 0.000000 0.000000 0.000000
7 C -0.909701 2.563871 -0.000213 0.000000 0.000000 0.000000
8 C -2.343094 0.139900 0.000080 0.000000 0.000000 0.000000
9 O -4.656797 0.111619 0.000210 0.000000 0.000000 0.000000
10 C -0.773408 -2.168000 0.000235 0.000000 0.000000 0.000000
11 C 1.881999 -1.967092 -0.000141 0.000000 0.000000 0.000000
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 3349.4 date: Sun Jul 24 11:52:04 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.92482E-08
Largest S eigenvalue : 9.05944E-06
Time after variat. SCF: 3351.6
Time prior to 1st pass: 3351.7
Total DFT energy = -876.028293669751
One electron energy = -3701.427740674359
Coulomb energy = 1688.709978190143
Exchange-Corr. energy = -116.556435676134
Nuclear repulsion energy = 1253.245904490599
Numeric. integr. density = 125.999981390417
Total iterative time = 97.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 0.002848 -0.000297 -0.000008
2 C -2.073207 4.978955 -0.000244 -0.006526 -0.000033 0.000002
3 C -0.613661 7.171172 -0.000012 0.000000 0.000000 0.000000
4 C 2.021932 7.027940 0.000202 0.000000 0.000000 0.000000
5 C 3.218661 4.718551 0.000078 0.000000 0.000000 0.000000
6 C 1.748806 2.510727 -0.000176 0.000000 0.000000 0.000000
7 C -0.909701 2.563871 -0.000213 0.000000 0.000000 0.000000
8 C -2.343094 0.139900 0.000080 0.000000 0.000000 0.000000
9 O -4.656797 0.111619 0.000210 0.000000 0.000000 0.000000
10 C -0.773408 -2.168000 0.000235 0.000000 0.000000 0.000000
11 C 1.881999 -1.967092 -0.000141 0.000000 0.000000 0.000000
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 3507.2 date: Sun Jul 24 11:54:42 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.93549E-08
Largest S eigenvalue : 9.05241E-06
Time after variat. SCF: 3509.5
Time prior to 1st pass: 3509.5
Total DFT energy = -876.028292708456
One electron energy = -3701.370660127101
Coulomb energy = 1688.684886556300
Exchange-Corr. energy = -116.556860762770
Nuclear repulsion energy = 1253.214341625116
Numeric. integr. density = 125.999980599782
Total iterative time = 97.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000248 -0.001066 -0.000008
2 C -2.063207 4.988955 -0.000244 0.000086 0.006704 0.000002
3 C -0.613661 7.171172 -0.000012 0.000000 0.000000 0.000000
4 C 2.021932 7.027940 0.000202 0.000000 0.000000 0.000000
5 C 3.218661 4.718551 0.000078 0.000000 0.000000 0.000000
6 C 1.748806 2.510727 -0.000176 0.000000 0.000000 0.000000
7 C -0.909701 2.563871 -0.000213 0.000000 0.000000 0.000000
8 C -2.343094 0.139900 0.000080 0.000000 0.000000 0.000000
9 O -4.656797 0.111619 0.000210 0.000000 0.000000 0.000000
10 C -0.773408 -2.168000 0.000235 0.000000 0.000000 0.000000
11 C 1.881999 -1.967092 -0.000141 0.000000 0.000000 0.000000
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 3663.0 date: Sun Jul 24 11:57:17 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.84871E-08
Largest S eigenvalue : 9.05102E-06
Time after variat. SCF: 3665.2
Time prior to 1st pass: 3665.3
Total DFT energy = -876.028292004119
One electron energy = -3701.599732681746
Coulomb energy = 1688.795319754507
Exchange-Corr. energy = -116.556579312522
Nuclear repulsion energy = 1253.332700235643
Numeric. integr. density = 125.999982391440
Total iterative time = 98.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 0.000230 0.001082 -0.000008
2 C -2.063207 4.968955 -0.000244 0.000037 -0.006759 0.000002
3 C -0.613661 7.171172 -0.000012 0.000000 0.000000 0.000000
4 C 2.021932 7.027940 0.000202 0.000000 0.000000 0.000000
5 C 3.218661 4.718551 0.000078 0.000000 0.000000 0.000000
6 C 1.748806 2.510727 -0.000176 0.000000 0.000000 0.000000
7 C -0.909701 2.563871 -0.000213 0.000000 0.000000 0.000000
8 C -2.343094 0.139900 0.000080 0.000000 0.000000 0.000000
9 O -4.656797 0.111619 0.000210 0.000000 0.000000 0.000000
10 C -0.773408 -2.168000 0.000235 0.000000 0.000000 0.000000
11 C 1.881999 -1.967092 -0.000141 0.000000 0.000000 0.000000
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 3819.2 date: Sun Jul 24 11:59:54 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.96414E-08
Largest S eigenvalue : 9.05256E-06
Time after variat. SCF: 3821.4
Time prior to 1st pass: 3821.5
Total DFT energy = -876.028317677484
One electron energy = -3701.484989591092
Coulomb energy = 1688.740452622794
Exchange-Corr. energy = -116.556679922785
Nuclear repulsion energy = 1253.272899213598
Numeric. integr. density = 125.999981518367
Total iterative time = 58.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000006 0.000005 -0.000448
2 C -2.063207 4.978955 0.009756 0.000013 -0.000012 0.001665
3 C -0.613661 7.171172 -0.000012 0.000000 0.000000 0.000000
4 C 2.021932 7.027940 0.000202 0.000000 0.000000 0.000000
5 C 3.218661 4.718551 0.000078 0.000000 0.000000 0.000000
6 C 1.748806 2.510727 -0.000176 0.000000 0.000000 0.000000
7 C -0.909701 2.563871 -0.000213 0.000000 0.000000 0.000000
8 C -2.343094 0.139900 0.000080 0.000000 0.000000 0.000000
9 O -4.656797 0.111619 0.000210 0.000000 0.000000 0.000000
10 C -0.773408 -2.168000 0.000235 0.000000 0.000000 0.000000
11 C 1.881999 -1.967092 -0.000141 0.000000 0.000000 0.000000
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 3936.1 date: Sun Jul 24 12:01:50 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.96278E-08
Largest S eigenvalue : 9.05255E-06
Time after variat. SCF: 3938.3
Time prior to 1st pass: 3938.4
Total DFT energy = -876.028317718470
One electron energy = -3701.484964187150
Coulomb energy = 1688.740431852213
Exchange-Corr. energy = -116.556679716011
Nuclear repulsion energy = 1253.272894332478
Numeric. integr. density = 125.999981518147
Total iterative time = 59.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000005 0.000005 0.000432
2 C -2.063207 4.978955 -0.010244 0.000012 -0.000013 -0.001661
3 C -0.613661 7.171172 -0.000012 0.000000 0.000000 0.000000
4 C 2.021932 7.027940 0.000202 0.000000 0.000000 0.000000
5 C 3.218661 4.718551 0.000078 0.000000 0.000000 0.000000
6 C 1.748806 2.510727 -0.000176 0.000000 0.000000 0.000000
7 C -0.909701 2.563871 -0.000213 0.000000 0.000000 0.000000
8 C -2.343094 0.139900 0.000080 0.000000 0.000000 0.000000
9 O -4.656797 0.111619 0.000210 0.000000 0.000000 0.000000
10 C -0.773408 -2.168000 0.000235 0.000000 0.000000 0.000000
11 C 1.881999 -1.967092 -0.000141 0.000000 0.000000 0.000000
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 4052.7 date: Sun Jul 24 12:03:47 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89739E-08
Largest S eigenvalue : 9.03819E-06
Time after variat. SCF: 4054.9
Time prior to 1st pass: 4054.9
Total DFT energy = -876.028288218084
One electron energy = -3701.524004902430
Coulomb energy = 1688.761216207013
Exchange-Corr. energy = -116.556577629736
Nuclear repulsion energy = 1253.291078107069
Numeric. integr. density = 125.999979400968
Total iterative time = 58.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000642 -0.000358 -0.000008
2 C -2.063207 4.978955 -0.000244 -0.001631 -0.000382 0.000002
3 C -0.603661 7.171172 -0.000012 0.006976 -0.000247 0.000000
4 C 2.021932 7.027940 0.000202 0.000000 0.000000 0.000000
5 C 3.218661 4.718551 0.000078 0.000000 0.000000 0.000000
6 C 1.748806 2.510727 -0.000176 0.000000 0.000000 0.000000
7 C -0.909701 2.563871 -0.000213 0.000000 0.000000 0.000000
8 C -2.343094 0.139900 0.000080 0.000000 0.000000 0.000000
9 O -4.656797 0.111619 0.000210 0.000000 0.000000 0.000000
10 C -0.773408 -2.168000 0.000235 0.000000 0.000000 0.000000
11 C 1.881999 -1.967092 -0.000141 0.000000 0.000000 0.000000
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 4177.0 date: Sun Jul 24 12:05:51 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.88713E-08
Largest S eigenvalue : 9.06404E-06
Time after variat. SCF: 4179.2
Time prior to 1st pass: 4179.3
Total DFT energy = -876.028289041278
One electron energy = -3701.447865056444
Coulomb energy = 1688.720364736928
Exchange-Corr. energy = -116.556825533414
Nuclear repulsion energy = 1253.256036811652
Numeric. integr. density = 125.999983607824
Total iterative time = 51.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 0.000637 0.000376 -0.000008
2 C -2.063207 4.978955 -0.000244 0.001668 0.000380 0.000002
3 C -0.623661 7.171172 -0.000012 -0.006830 0.000253 -0.000001
4 C 2.021932 7.027940 0.000202 0.000000 0.000000 0.000000
5 C 3.218661 4.718551 0.000078 0.000000 0.000000 0.000000
6 C 1.748806 2.510727 -0.000176 0.000000 0.000000 0.000000
7 C -0.909701 2.563871 -0.000213 0.000000 0.000000 0.000000
8 C -2.343094 0.139900 0.000080 0.000000 0.000000 0.000000
9 O -4.656797 0.111619 0.000210 0.000000 0.000000 0.000000
10 C -0.773408 -2.168000 0.000235 0.000000 0.000000 0.000000
11 C 1.881999 -1.967092 -0.000141 0.000000 0.000000 0.000000
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 4292.0 date: Sun Jul 24 12:07:46 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89739E-08
Largest S eigenvalue : 9.02923E-06
Time after variat. SCF: 4294.2
Time prior to 1st pass: 4294.2
Total DFT energy = -876.028291392130
One electron energy = -3701.234563354426
Coulomb energy = 1688.612660973302
Exchange-Corr. energy = -116.555701878042
Nuclear repulsion energy = 1253.149312867035
Numeric. integr. density = 125.999983149181
Total iterative time = 87.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000068 0.000068 -0.000008
2 C -2.063207 4.978955 -0.000244 -0.001097 -0.002666 0.000002
3 C -0.613661 7.181172 -0.000012 -0.000343 0.006960 -0.000000
4 C 2.021932 7.027940 0.000202 0.000000 0.000000 0.000000
5 C 3.218661 4.718551 0.000078 0.000000 0.000000 0.000000
6 C 1.748806 2.510727 -0.000176 0.000000 0.000000 0.000000
7 C -0.909701 2.563871 -0.000213 0.000000 0.000000 0.000000
8 C -2.343094 0.139900 0.000080 0.000000 0.000000 0.000000
9 O -4.656797 0.111619 0.000210 0.000000 0.000000 0.000000
10 C -0.773408 -2.168000 0.000235 0.000000 0.000000 0.000000
11 C 1.881999 -1.967092 -0.000141 0.000000 0.000000 0.000000
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 4442.5 date: Sun Jul 24 12:10:17 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.88757E-08
Largest S eigenvalue : 9.07435E-06
Time after variat. SCF: 4444.7
Time prior to 1st pass: 4444.8
Total DFT energy = -876.028291187864
One electron energy = -3701.736054457143
Coulomb energy = 1688.867825547048
Exchange-Corr. energy = -116.557711131294
Nuclear repulsion energy = 1253.397648853525
Numeric. integr. density = 125.999979905533
Total iterative time = 94.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 0.000057 -0.000051 -0.000008
2 C -2.063207 4.978955 -0.000244 0.001181 0.002681 0.000002
3 C -0.613661 7.161172 -0.000012 0.000264 -0.006927 -0.000001
4 C 2.021932 7.027940 0.000202 0.000000 0.000000 0.000000
5 C 3.218661 4.718551 0.000078 0.000000 0.000000 0.000000
6 C 1.748806 2.510727 -0.000176 0.000000 0.000000 0.000000
7 C -0.909701 2.563871 -0.000213 0.000000 0.000000 0.000000
8 C -2.343094 0.139900 0.000080 0.000000 0.000000 0.000000
9 O -4.656797 0.111619 0.000210 0.000000 0.000000 0.000000
10 C -0.773408 -2.168000 0.000235 0.000000 0.000000 0.000000
11 C 1.881999 -1.967092 -0.000141 0.000000 0.000000 0.000000
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 4601.9 date: Sun Jul 24 12:12:56 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.91200E-08
Largest S eigenvalue : 9.05302E-06
Time after variat. SCF: 4604.1
Time prior to 1st pass: 4604.1
Total DFT energy = -876.028320663730
One electron energy = -3701.485150231017
Coulomb energy = 1688.740500001926
Exchange-Corr. energy = -116.556672723644
Nuclear repulsion energy = 1253.273002289005
Numeric. integr. density = 125.999981489050
Total iterative time = 59.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000007 0.000005 0.000116
2 C -2.063207 4.978955 -0.000244 0.000011 -0.000018 -0.000677
3 C -0.613661 7.171172 0.009988 0.000023 0.000009 0.001073
4 C 2.021932 7.027940 0.000202 0.000000 0.000000 0.000000
5 C 3.218661 4.718551 0.000078 0.000000 0.000000 0.000000
6 C 1.748806 2.510727 -0.000176 0.000000 0.000000 0.000000
7 C -0.909701 2.563871 -0.000213 0.000000 0.000000 0.000000
8 C -2.343094 0.139900 0.000080 0.000000 0.000000 0.000000
9 O -4.656797 0.111619 0.000210 0.000000 0.000000 0.000000
10 C -0.773408 -2.168000 0.000235 0.000000 0.000000 0.000000
11 C 1.881999 -1.967092 -0.000141 0.000000 0.000000 0.000000
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 4725.6 date: Sun Jul 24 12:15:00 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.91214E-08
Largest S eigenvalue : 9.05310E-06
Time after variat. SCF: 4727.8
Time prior to 1st pass: 4727.8
Total DFT energy = -876.028320651177
One electron energy = -3701.485194074119
Coulomb energy = 1688.740537058075
Exchange-Corr. energy = -116.556673548156
Nuclear repulsion energy = 1253.273009913024
Numeric. integr. density = 125.999981487286
Total iterative time = 51.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000006 0.000005 -0.000132
2 C -2.063207 4.978955 -0.000244 0.000012 -0.000017 0.000681
3 C -0.613661 7.171172 -0.010012 0.000022 0.000009 -0.001074
4 C 2.021932 7.027940 0.000202 0.000000 0.000000 0.000000
5 C 3.218661 4.718551 0.000078 0.000000 0.000000 0.000000
6 C 1.748806 2.510727 -0.000176 0.000000 0.000000 0.000000
7 C -0.909701 2.563871 -0.000213 0.000000 0.000000 0.000000
8 C -2.343094 0.139900 0.000080 0.000000 0.000000 0.000000
9 O -4.656797 0.111619 0.000210 0.000000 0.000000 0.000000
10 C -0.773408 -2.168000 0.000235 0.000000 0.000000 0.000000
11 C 1.881999 -1.967092 -0.000141 0.000000 0.000000 0.000000
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 4840.1 date: Sun Jul 24 12:16:54 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.88781E-08
Largest S eigenvalue : 9.02522E-06
Time after variat. SCF: 4842.3
Time prior to 1st pass: 4842.4
Total DFT energy = -876.028290875279
One electron energy = -3701.360228773272
Coulomb energy = 1688.675193157525
Exchange-Corr. energy = -116.556074479362
Nuclear repulsion energy = 1253.212819219829
Numeric. integr. density = 125.999985359201
Total iterative time = 58.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 0.000071 0.000014 -0.000008
2 C -2.063207 4.978955 -0.000244 -0.000410 -0.000792 0.000002
3 C -0.613661 7.171172 -0.000012 -0.003132 0.000384 -0.000001
4 C 2.031932 7.027940 0.000202 0.006651 0.000189 -0.000000
5 C 3.218661 4.718551 0.000078 0.000000 0.000000 0.000000
6 C 1.748806 2.510727 -0.000176 0.000000 0.000000 0.000000
7 C -0.909701 2.563871 -0.000213 0.000000 0.000000 0.000000
8 C -2.343094 0.139900 0.000080 0.000000 0.000000 0.000000
9 O -4.656797 0.111619 0.000210 0.000000 0.000000 0.000000
10 C -0.773408 -2.168000 0.000235 0.000000 0.000000 0.000000
11 C 1.881999 -1.967092 -0.000141 0.000000 0.000000 0.000000
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 4 xyz: 1(-) wall time: 4968.3 date: Sun Jul 24 12:19:03 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89659E-08
Largest S eigenvalue : 9.07031E-06
Time after variat. SCF: 4970.6
Time prior to 1st pass: 4970.6
Total DFT energy = -876.028289961849
One electron energy = -3701.611493270675
Coulomb energy = 1688.806306846181
Exchange-Corr. energy = -116.557316834741
Nuclear repulsion energy = 1253.334213297385
Numeric. integr. density = 125.999977904223
Total iterative time = 55.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000082 -0.000002 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000440 0.000761 0.000002
3 C -0.613661 7.171172 -0.000012 0.003287 -0.000367 -0.000000
4 C 2.011932 7.027940 0.000202 -0.006819 -0.000164 -0.000001
5 C 3.218661 4.718551 0.000078 0.000000 0.000000 0.000000
6 C 1.748806 2.510727 -0.000176 0.000000 0.000000 0.000000
7 C -0.909701 2.563871 -0.000213 0.000000 0.000000 0.000000
8 C -2.343094 0.139900 0.000080 0.000000 0.000000 0.000000
9 O -4.656797 0.111619 0.000210 0.000000 0.000000 0.000000
10 C -0.773408 -2.168000 0.000235 0.000000 0.000000 0.000000
11 C 1.881999 -1.967092 -0.000141 0.000000 0.000000 0.000000
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 4 xyz: 2(+) wall time: 5092.6 date: Sun Jul 24 12:21:07 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.88687E-08
Largest S eigenvalue : 9.14161E-06
Time after variat. SCF: 5094.8
Time prior to 1st pass: 5094.9
Total DFT energy = -876.028287533084
One electron energy = -3701.257888806472
Coulomb energy = 1688.625604701702
Exchange-Corr. energy = -116.555913828111
Nuclear repulsion energy = 1253.159910399797
Numeric. integr. density = 125.999977216247
Total iterative time = 48.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000022 -0.000063 -0.000008
2 C -2.063207 4.978955 -0.000244 -0.000239 0.000350 0.000002
3 C -0.613661 7.171172 -0.000012 -0.000190 -0.001243 -0.000001
4 C 2.021932 7.037940 0.000202 0.000181 0.007354 0.000000
5 C 3.218661 4.718551 0.000078 0.000000 0.000000 0.000000
6 C 1.748806 2.510727 -0.000176 0.000000 0.000000 0.000000
7 C -0.909701 2.563871 -0.000213 0.000000 0.000000 0.000000
8 C -2.343094 0.139900 0.000080 0.000000 0.000000 0.000000
9 O -4.656797 0.111619 0.000210 0.000000 0.000000 0.000000
10 C -0.773408 -2.168000 0.000235 0.000000 0.000000 0.000000
11 C 1.881999 -1.967092 -0.000141 0.000000 0.000000 0.000000
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 4 xyz: 2(-) wall time: 5212.6 date: Sun Jul 24 12:23:07 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89789E-08
Largest S eigenvalue : 8.96028E-06
Time after variat. SCF: 5214.8
Time prior to 1st pass: 5214.9
Total DFT energy = -876.028287583778
One electron energy = -3701.713871925394
Coulomb energy = 1688.855955316941
Exchange-Corr. energy = -116.557474641859
Nuclear repulsion energy = 1253.387103666534
Numeric. integr. density = 125.999985847359
Total iterative time = 55.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 0.000011 0.000076 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000267 -0.000386 0.000002
3 C -0.613661 7.171172 -0.000012 0.000219 0.001267 -0.000000
4 C 2.021932 7.017940 0.000202 -0.000123 -0.007367 -0.000001
5 C 3.218661 4.718551 0.000078 0.000000 0.000000 0.000000
6 C 1.748806 2.510727 -0.000176 0.000000 0.000000 0.000000
7 C -0.909701 2.563871 -0.000213 0.000000 0.000000 0.000000
8 C -2.343094 0.139900 0.000080 0.000000 0.000000 0.000000
9 O -4.656797 0.111619 0.000210 0.000000 0.000000 0.000000
10 C -0.773408 -2.168000 0.000235 0.000000 0.000000 0.000000
11 C 1.881999 -1.967092 -0.000141 0.000000 0.000000 0.000000
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 4 xyz: 3(+) wall time: 5342.1 date: Sun Jul 24 12:25:16 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.90538E-08
Largest S eigenvalue : 9.05583E-06
Time after variat. SCF: 5344.4
Time prior to 1st pass: 5344.4
Total DFT energy = -876.028319351971
One electron energy = -3701.485158662372
Coulomb energy = 1688.740501293407
Exchange-Corr. energy = -116.556671219025
Nuclear repulsion energy = 1253.273009236019
Numeric. integr. density = 125.999981513869
Total iterative time = 54.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000005 0.000005 0.000069
2 C -2.063207 4.978955 -0.000244 0.000013 -0.000015 0.000027
3 C -0.613661 7.171172 -0.000012 0.000016 0.000012 -0.000560
4 C 2.021932 7.027940 0.010202 -0.000032 0.000008 0.001334
5 C 3.218661 4.718551 0.000078 0.000000 0.000000 0.000000
6 C 1.748806 2.510727 -0.000176 0.000000 0.000000 0.000000
7 C -0.909701 2.563871 -0.000213 0.000000 0.000000 0.000000
8 C -2.343094 0.139900 0.000080 0.000000 0.000000 0.000000
9 O -4.656797 0.111619 0.000210 0.000000 0.000000 0.000000
10 C -0.773408 -2.168000 0.000235 0.000000 0.000000 0.000000
11 C 1.881999 -1.967092 -0.000141 0.000000 0.000000 0.000000
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 4 xyz: 3(-) wall time: 5467.5 date: Sun Jul 24 12:27:22 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.90523E-08
Largest S eigenvalue : 9.05573E-06
Time after variat. SCF: 5469.8
Time prior to 1st pass: 5469.9
Total DFT energy = -876.028319348297
One electron energy = -3701.485223365749
Coulomb energy = 1688.740542068987
Exchange-Corr. energy = -116.556671074322
Nuclear repulsion energy = 1253.273033022787
Numeric. integr. density = 125.999981518932
Total iterative time = 55.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000005 0.000006 -0.000085
2 C -2.063207 4.978955 -0.000244 0.000013 -0.000014 -0.000022
3 C -0.613661 7.171172 -0.000012 0.000017 0.000013 0.000558
4 C 2.021932 7.027940 -0.009798 -0.000033 0.000006 -0.001334
5 C 3.218661 4.718551 0.000078 0.000000 0.000000 0.000000
6 C 1.748806 2.510727 -0.000176 0.000000 0.000000 0.000000
7 C -0.909701 2.563871 -0.000213 0.000000 0.000000 0.000000
8 C -2.343094 0.139900 0.000080 0.000000 0.000000 0.000000
9 O -4.656797 0.111619 0.000210 0.000000 0.000000 0.000000
10 C -0.773408 -2.168000 0.000235 0.000000 0.000000 0.000000
11 C 1.881999 -1.967092 -0.000141 0.000000 0.000000 0.000000
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 5 xyz: 1(+) wall time: 5593.8 date: Sun Jul 24 12:29:28 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.92387E-08
Largest S eigenvalue : 9.11506E-06
Time after variat. SCF: 5596.3
Time prior to 1st pass: 5596.3
Total DFT energy = -876.028287453619
One electron energy = -3701.272380615885
Coulomb energy = 1688.634929762018
Exchange-Corr. energy = -116.555677994437
Nuclear repulsion energy = 1253.164841394684
Numeric. integr. density = 125.999980559602
Total iterative time = 55.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000036 0.000011 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000032 -0.000020 0.000002
3 C -0.613661 7.171172 -0.000012 -0.000256 0.000321 -0.000001
4 C 2.021932 7.027940 0.000202 -0.001852 0.001285 -0.000000
5 C 3.228661 4.718551 0.000078 0.007464 -0.000516 0.000002
6 C 1.748806 2.510727 -0.000176 0.000000 0.000000 0.000000
7 C -0.909701 2.563871 -0.000213 0.000000 0.000000 0.000000
8 C -2.343094 0.139900 0.000080 0.000000 0.000000 0.000000
9 O -4.656797 0.111619 0.000210 0.000000 0.000000 0.000000
10 C -0.773408 -2.168000 0.000235 0.000000 0.000000 0.000000
11 C 1.881999 -1.967092 -0.000141 0.000000 0.000000 0.000000
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 5 xyz: 1(-) wall time: 5728.0 date: Sun Jul 24 12:31:42 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.86035E-08
Largest S eigenvalue : 8.98167E-06
Time after variat. SCF: 5730.3
Time prior to 1st pass: 5730.3
Total DFT energy = -876.028288105678
One electron energy = -3701.699064042813
Coulomb energy = 1688.846492996342
Exchange-Corr. energy = -116.557706444794
Nuclear repulsion energy = 1253.381989385588
Numeric. integr. density = 125.999982624392
Total iterative time = 55.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 0.000019 0.000000 -0.000008
2 C -2.063207 4.978955 -0.000244 -0.000002 -0.000016 0.000002
3 C -0.613661 7.171172 -0.000012 0.000300 -0.000295 -0.000000
4 C 2.021932 7.027940 0.000202 0.001802 -0.001297 -0.000001
5 C 3.208661 4.718551 0.000078 -0.007403 0.000499 0.000002
6 C 1.748806 2.510727 -0.000176 0.000000 0.000000 0.000000
7 C -0.909701 2.563871 -0.000213 0.000000 0.000000 0.000000
8 C -2.343094 0.139900 0.000080 0.000000 0.000000 0.000000
9 O -4.656797 0.111619 0.000210 0.000000 0.000000 0.000000
10 C -0.773408 -2.168000 0.000235 0.000000 0.000000 0.000000
11 C 1.881999 -1.967092 -0.000141 0.000000 0.000000 0.000000
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 5 xyz: 2(+) wall time: 5857.4 date: Sun Jul 24 12:33:52 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.91196E-08
Largest S eigenvalue : 9.00149E-06
Time after variat. SCF: 5859.6
Time prior to 1st pass: 5859.6
Total DFT energy = -876.028292063464
One electron energy = -3701.372032472403
Coulomb energy = 1688.682761091334
Exchange-Corr. energy = -116.556770006011
Nuclear repulsion energy = 1253.217749323615
Numeric. integr. density = 125.999981476116
Total iterative time = 86.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 0.000016 0.000056 -0.000008
2 C -2.063207 4.978955 -0.000244 -0.000075 -0.000627 0.000002
3 C -0.613661 7.171172 -0.000012 0.000732 0.000205 -0.000000
4 C 2.021932 7.027940 0.000202 0.000711 -0.003209 -0.000001
5 C 3.218661 4.728551 0.000078 -0.000592 0.006843 0.000003
6 C 1.748806 2.510727 -0.000176 0.000000 0.000000 0.000000
7 C -0.909701 2.563871 -0.000213 0.000000 0.000000 0.000000
8 C -2.343094 0.139900 0.000080 0.000000 0.000000 0.000000
9 O -4.656797 0.111619 0.000210 0.000000 0.000000 0.000000
10 C -0.773408 -2.168000 0.000235 0.000000 0.000000 0.000000
11 C 1.881999 -1.967092 -0.000141 0.000000 0.000000 0.000000
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 5 xyz: 2(-) wall time: 6022.4 date: Sun Jul 24 12:36:37 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.87246E-08
Largest S eigenvalue : 9.10062E-06
Time after variat. SCF: 6024.6
Time prior to 1st pass: 6024.7
Total DFT energy = -876.028291667205
One electron energy = -3701.598798438107
Coulomb energy = 1688.797641540476
Exchange-Corr. energy = -116.556650906679
Nuclear repulsion energy = 1253.329516137105
Numeric. integr. density = 125.999981552439
Total iterative time = 83.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000032 -0.000041 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000103 0.000582 0.000002
3 C -0.613661 7.171172 -0.000012 -0.000695 -0.000179 -0.000001
4 C 2.021932 7.027940 0.000202 -0.000697 0.003129 -0.000000
5 C 3.218661 4.708551 0.000078 0.000435 -0.006821 0.000002
6 C 1.748806 2.510727 -0.000176 0.000000 0.000000 0.000000
7 C -0.909701 2.563871 -0.000213 0.000000 0.000000 0.000000
8 C -2.343094 0.139900 0.000080 0.000000 0.000000 0.000000
9 O -4.656797 0.111619 0.000210 0.000000 0.000000 0.000000
10 C -0.773408 -2.168000 0.000235 0.000000 0.000000 0.000000
11 C 1.881999 -1.967092 -0.000141 0.000000 0.000000 0.000000
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 5 xyz: 3(+) wall time: 6182.2 date: Sun Jul 24 12:39:17 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.93069E-08
Largest S eigenvalue : 9.05653E-06
Time after variat. SCF: 6184.6
Time prior to 1st pass: 6184.6
Total DFT energy = -876.028320098974
One electron energy = -3701.485130390559
Coulomb energy = 1688.740493147119
Exchange-Corr. energy = -116.556671951224
Nuclear repulsion energy = 1253.272989095691
Numeric. integr. density = 125.999981528956
Total iterative time = 59.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000006 0.000005 -0.000022
2 C -2.063207 4.978955 -0.000244 0.000013 -0.000015 -0.000017
3 C -0.613661 7.171172 -0.000012 0.000019 0.000012 0.000106
4 C 2.021932 7.027940 0.000202 -0.000030 0.000012 -0.000586
5 C 3.218661 4.718551 0.010078 -0.000017 0.000005 0.001182
6 C 1.748806 2.510727 -0.000176 0.000000 0.000000 0.000000
7 C -0.909701 2.563871 -0.000213 0.000000 0.000000 0.000000
8 C -2.343094 0.139900 0.000080 0.000000 0.000000 0.000000
9 O -4.656797 0.111619 0.000210 0.000000 0.000000 0.000000
10 C -0.773408 -2.168000 0.000235 0.000000 0.000000 0.000000
11 C 1.881999 -1.967092 -0.000141 0.000000 0.000000 0.000000
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 5 xyz: 3(-) wall time: 6317.1 date: Sun Jul 24 12:41:32 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.93146E-08
Largest S eigenvalue : 9.05652E-06
Time after variat. SCF: 6319.4
Time prior to 1st pass: 6319.4
Total DFT energy = -876.028320139046
One electron energy = -3701.485148094806
Coulomb energy = 1688.740496752969
Exchange-Corr. energy = -116.556672299248
Nuclear repulsion energy = 1253.273003502040
Numeric. integr. density = 125.999981531085
Total iterative time = 59.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000006 0.000005 0.000006
2 C -2.063207 4.978955 -0.000244 0.000014 -0.000015 0.000021
3 C -0.613661 7.171172 -0.000012 0.000019 0.000012 -0.000107
4 C 2.021932 7.027940 0.000202 -0.000030 0.000012 0.000585
5 C 3.218661 4.718551 -0.009922 -0.000018 0.000004 -0.001178
6 C 1.748806 2.510727 -0.000176 0.000000 0.000000 0.000000
7 C -0.909701 2.563871 -0.000213 0.000000 0.000000 0.000000
8 C -2.343094 0.139900 0.000080 0.000000 0.000000 0.000000
9 O -4.656797 0.111619 0.000210 0.000000 0.000000 0.000000
10 C -0.773408 -2.168000 0.000235 0.000000 0.000000 0.000000
11 C 1.881999 -1.967092 -0.000141 0.000000 0.000000 0.000000
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 6 xyz: 1(+) wall time: 6452.8 date: Sun Jul 24 12:43:47 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.91458E-08
Largest S eigenvalue : 9.02778E-06
Time after variat. SCF: 6455.0
Time prior to 1st pass: 6455.0
Total DFT energy = -876.028292675053
One electron energy = -3701.405139504776
Coulomb energy = 1688.698847584297
Exchange-Corr. energy = -116.556659831189
Nuclear repulsion energy = 1253.234659076615
Numeric. integr. density = 125.999982615599
Total iterative time = 94.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 0.000023 -0.000057 -0.000008
2 C -2.063207 4.978955 -0.000244 -0.000177 0.000755 0.000002
3 C -0.613661 7.171172 -0.000012 -0.000411 -0.000243 -0.000001
4 C 2.021932 7.027940 0.000202 0.000562 -0.000199 -0.000000
5 C 3.218661 4.718551 0.000078 -0.001969 -0.000659 0.000002
6 C 1.758806 2.510727 -0.000176 0.006669 0.000141 0.000003
7 C -0.909701 2.563871 -0.000213 0.000000 0.000000 0.000000
8 C -2.343094 0.139900 0.000080 0.000000 0.000000 0.000000
9 O -4.656797 0.111619 0.000210 0.000000 0.000000 0.000000
10 C -0.773408 -2.168000 0.000235 0.000000 0.000000 0.000000
11 C 1.881999 -1.967092 -0.000141 0.000000 0.000000 0.000000
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 6 xyz: 1(-) wall time: 6624.8 date: Sun Jul 24 12:46:39 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.86937E-08
Largest S eigenvalue : 9.07471E-06
Time after variat. SCF: 6627.1
Time prior to 1st pass: 6627.1
Total DFT energy = -876.028292520105
One electron energy = -3701.565880706464
Coulomb energy = 1688.781982027848
Exchange-Corr. energy = -116.556766628527
Nuclear repulsion energy = 1253.312372787039
Numeric. integr. density = 125.999980701491
Total iterative time = 94.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000036 0.000070 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000208 -0.000800 0.000002
3 C -0.613661 7.171172 -0.000012 0.000448 0.000271 -0.000000
4 C 2.021932 7.027940 0.000202 -0.000608 0.000210 -0.000001
5 C 3.218661 4.718551 0.000078 0.001926 0.000634 0.000002
6 C 1.738806 2.510727 -0.000176 -0.006708 -0.000194 0.000003
7 C -0.909701 2.563871 -0.000213 0.000000 0.000000 0.000000
8 C -2.343094 0.139900 0.000080 0.000000 0.000000 0.000000
9 O -4.656797 0.111619 0.000210 0.000000 0.000000 0.000000
10 C -0.773408 -2.168000 0.000235 0.000000 0.000000 0.000000
11 C 1.881999 -1.967092 -0.000141 0.000000 0.000000 0.000000
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 6 xyz: 2(+) wall time: 6803.6 date: Sun Jul 24 12:49:38 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.90223E-08
Largest S eigenvalue : 9.05504E-06
Time after variat. SCF: 6805.9
Time prior to 1st pass: 6805.9
Total DFT energy = -876.028292075763
One electron energy = -3701.402574255264
Coulomb energy = 1688.704573393538
Exchange-Corr. energy = -116.556624512044
Nuclear repulsion energy = 1253.226333298007
Numeric. integr. density = 125.999978747117
Total iterative time = 97.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000034 -0.000089 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000415 0.000343 0.000002
3 C -0.613661 7.171172 -0.000012 -0.000314 -0.000116 -0.000001
4 C 2.021932 7.027940 0.000202 0.000206 -0.000631 -0.000001
5 C 3.218661 4.718551 0.000078 -0.001210 -0.002125 0.000002
6 C 1.748806 2.520727 -0.000176 0.000244 0.006838 0.000003
7 C -0.909701 2.563871 -0.000213 0.000000 0.000000 0.000000
8 C -2.343094 0.139900 0.000080 0.000000 0.000000 0.000000
9 O -4.656797 0.111619 0.000210 0.000000 0.000000 0.000000
10 C -0.773408 -2.168000 0.000235 0.000000 0.000000 0.000000
11 C 1.881999 -1.967092 -0.000141 0.000000 0.000000 0.000000
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 6 xyz: 2(-) wall time: 6985.3 date: Sun Jul 24 12:52:40 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.88238E-08
Largest S eigenvalue : 9.04853E-06
Time after variat. SCF: 6987.6
Time prior to 1st pass: 6987.6
Total DFT energy = -876.028291144035
One electron energy = -3701.568606872498
Coulomb energy = 1688.776086201912
Exchange-Corr. energy = -116.556770487497
Nuclear repulsion energy = 1253.321000014048
Numeric. integr. density = 125.999984587670
Total iterative time = 86.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 0.000021 0.000103 -0.000008
2 C -2.063207 4.978955 -0.000244 -0.000386 -0.000381 0.000002
3 C -0.613661 7.171172 -0.000012 0.000349 0.000141 -0.000000
4 C 2.021932 7.027940 0.000202 -0.000246 0.000632 -0.000000
5 C 3.218661 4.718551 0.000078 0.001130 0.002066 0.000002
6 C 1.748806 2.500727 -0.000176 -0.000095 -0.006921 0.000003
7 C -0.909701 2.563871 -0.000213 0.000000 0.000000 0.000000
8 C -2.343094 0.139900 0.000080 0.000000 0.000000 0.000000
9 O -4.656797 0.111619 0.000210 0.000000 0.000000 0.000000
10 C -0.773408 -2.168000 0.000235 0.000000 0.000000 0.000000
11 C 1.881999 -1.967092 -0.000141 0.000000 0.000000 0.000000
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 6 xyz: 3(+) wall time: 7155.2 date: Sun Jul 24 12:55:30 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.11234E-08
Largest S eigenvalue : 9.05315E-06
Time after variat. SCF: 7157.7
Time prior to 1st pass: 7157.7
Total DFT energy = -876.028317599685
One electron energy = -3701.484901569383
Coulomb energy = 1688.740396925320
Exchange-Corr. energy = -116.556677516696
Nuclear repulsion energy = 1253.272864561074
Numeric. integr. density = 125.999981504215
Total iterative time = 55.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000005 0.000004 0.000040
2 C -2.063207 4.978955 -0.000244 0.000013 -0.000010 -0.000024
3 C -0.613661 7.171172 -0.000012 0.000021 0.000012 -0.000041
4 C 2.021932 7.027940 0.000202 -0.000036 0.000012 0.000046
5 C 3.218661 4.718551 0.000078 -0.000012 0.000010 -0.000696
6 C 1.748806 2.510727 0.009824 0.000029 -0.000024 0.001680
7 C -0.909701 2.563871 -0.000213 0.000000 0.000000 0.000000
8 C -2.343094 0.139900 0.000080 0.000000 0.000000 0.000000
9 O -4.656797 0.111619 0.000210 0.000000 0.000000 0.000000
10 C -0.773408 -2.168000 0.000235 0.000000 0.000000 0.000000
11 C 1.881999 -1.967092 -0.000141 0.000000 0.000000 0.000000
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 6 xyz: 3(-) wall time: 7288.8 date: Sun Jul 24 12:57:43 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.10814E-08
Largest S eigenvalue : 9.05320E-06
Time after variat. SCF: 7291.1
Time prior to 1st pass: 7291.1
Total DFT energy = -876.028317658820
One electron energy = -3701.484894791990
Coulomb energy = 1688.740395745490
Exchange-Corr. energy = -116.556677716450
Nuclear repulsion energy = 1253.272859104130
Numeric. integr. density = 125.999981503306
Total iterative time = 55.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000004 0.000004 -0.000056
2 C -2.063207 4.978955 -0.000244 0.000012 -0.000010 0.000029
3 C -0.613661 7.171172 -0.000012 0.000021 0.000012 0.000040
4 C 2.021932 7.027940 0.000202 -0.000037 0.000013 -0.000047
5 C 3.218661 4.718551 0.000078 -0.000011 0.000010 0.000700
6 C 1.748806 2.510727 -0.010176 0.000028 -0.000025 -0.001674
7 C -0.909701 2.563871 -0.000213 0.000000 0.000000 0.000000
8 C -2.343094 0.139900 0.000080 0.000000 0.000000 0.000000
9 O -4.656797 0.111619 0.000210 0.000000 0.000000 0.000000
10 C -0.773408 -2.168000 0.000235 0.000000 0.000000 0.000000
11 C 1.881999 -1.967092 -0.000141 0.000000 0.000000 0.000000
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 7 xyz: 1(+) wall time: 7423.6 date: Sun Jul 24 12:59:58 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.87452E-08
Largest S eigenvalue : 9.05538E-06
Time after variat. SCF: 7426.0
Time prior to 1st pass: 7426.0
Total DFT energy = -876.028293772346
One electron energy = -3701.531382892476
Coulomb energy = 1688.763835763632
Exchange-Corr. energy = -116.557204703702
Nuclear repulsion energy = 1253.296458060200
Numeric. integr. density = 125.999976704667
Total iterative time = 86.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000279 0.000465 -0.000008
2 C -2.063207 4.978955 -0.000244 -0.001397 0.000226 0.000002
3 C -0.613661 7.171172 -0.000012 0.000465 0.000120 -0.000000
4 C 2.021932 7.027940 0.000202 -0.000351 0.000208 -0.000001
5 C 3.218661 4.718551 0.000078 -0.000257 -0.000470 0.000002
6 C 1.748806 2.510727 -0.000176 -0.002822 0.000020 0.000003
7 C -0.899701 2.563871 -0.000213 0.006478 -0.000237 -0.000003
8 C -2.343094 0.139900 0.000080 0.000000 0.000000 0.000000
9 O -4.656797 0.111619 0.000210 0.000000 0.000000 0.000000
10 C -0.773408 -2.168000 0.000235 0.000000 0.000000 0.000000
11 C 1.881999 -1.967092 -0.000141 0.000000 0.000000 0.000000
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 7 xyz: 1(-) wall time: 7593.1 date: Sun Jul 24 13:02:47 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.90889E-08
Largest S eigenvalue : 9.04809E-06
Time after variat. SCF: 7595.3
Time prior to 1st pass: 7595.4
Total DFT energy = -876.028293676471
One electron energy = -3701.439313189450
Coulomb energy = 1688.716601228995
Exchange-Corr. energy = -116.556218155958
Nuclear repulsion energy = 1253.250636439942
Numeric. integr. density = 125.999986686230
Total iterative time = 91.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 0.000268 -0.000454 -0.000008
2 C -2.063207 4.978955 -0.000244 0.001428 -0.000285 0.000002
3 C -0.613661 7.171172 -0.000012 -0.000429 -0.000089 -0.000001
4 C 2.021932 7.027940 0.000202 0.000307 -0.000199 -0.000001
5 C 3.218661 4.718551 0.000078 0.000216 0.000464 0.000002
6 C 1.748806 2.510727 -0.000176 0.002759 -0.000079 0.000003
7 C -0.919701 2.563871 -0.000213 -0.006453 0.000311 -0.000003
8 C -2.343094 0.139900 0.000080 0.000000 0.000000 0.000000
9 O -4.656797 0.111619 0.000210 0.000000 0.000000 0.000000
10 C -0.773408 -2.168000 0.000235 0.000000 0.000000 0.000000
11 C 1.881999 -1.967092 -0.000141 0.000000 0.000000 0.000000
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 7 xyz: 2(+) wall time: 7769.3 date: Sun Jul 24 13:05:44 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.88062E-08
Largest S eigenvalue : 9.05223E-06
Time after variat. SCF: 7771.5
Time prior to 1st pass: 7771.6
Total DFT energy = -876.028294961388
One electron energy = -3701.436253847630
Coulomb energy = 1688.715829774997
Exchange-Corr. energy = -116.557157308723
Nuclear repulsion energy = 1253.249286419969
Numeric. integr. density = 125.999985202680
Total iterative time = 90.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 0.000223 -0.000016 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000643 -0.002487 0.000002
3 C -0.613661 7.171172 -0.000012 -0.000235 -0.000482 -0.000001
4 C 2.021932 7.027940 0.000202 0.000264 -0.000174 -0.000000
5 C 3.218661 4.718551 0.000078 -0.000239 0.000334 0.000002
6 C 1.748806 2.510727 -0.000176 -0.000231 -0.001421 0.000003
7 C -0.909701 2.573871 -0.000213 -0.000356 0.006184 -0.000003
8 C -2.343094 0.139900 0.000080 0.000000 0.000000 0.000000
9 O -4.656797 0.111619 0.000210 0.000000 0.000000 0.000000
10 C -0.773408 -2.168000 0.000235 0.000000 0.000000 0.000000
11 C 1.881999 -1.967092 -0.000141 0.000000 0.000000 0.000000
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 7 xyz: 2(-) wall time: 7944.3 date: Sun Jul 24 13:08:39 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.90294E-08
Largest S eigenvalue : 9.05127E-06
Time after variat. SCF: 7946.6
Time prior to 1st pass: 7946.6
Total DFT energy = -876.028295862320
One electron energy = -3701.535364417687
Coulomb energy = 1688.765417555093
Exchange-Corr. energy = -116.556259978760
Nuclear repulsion energy = 1253.297910979034
Numeric. integr. density = 125.999977941179
Total iterative time = 94.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000239 0.000030 -0.000008
2 C -2.063207 4.978955 -0.000244 -0.000569 0.002372 0.000002
3 C -0.613661 7.171172 -0.000012 0.000270 0.000501 -0.000000
4 C 2.021932 7.027940 0.000202 -0.000301 0.000177 -0.000001
5 C 3.218661 4.718551 0.000078 0.000199 -0.000331 0.000002
6 C 1.748806 2.510727 -0.000176 0.000287 0.001366 0.000003
7 C -0.909701 2.553871 -0.000213 0.000203 -0.006068 -0.000003
8 C -2.343094 0.139900 0.000080 0.000000 0.000000 0.000000
9 O -4.656797 0.111619 0.000210 0.000000 0.000000 0.000000
10 C -0.773408 -2.168000 0.000235 0.000000 0.000000 0.000000
11 C 1.881999 -1.967092 -0.000141 0.000000 0.000000 0.000000
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 7 xyz: 3(+) wall time: 8124.9 date: Sun Jul 24 13:11:39 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.18069E-08
Largest S eigenvalue : 9.05201E-06
Time after variat. SCF: 8127.1
Time prior to 1st pass: 8127.2
Total DFT energy = -876.028319440475
One electron energy = -3701.484893499883
Coulomb energy = 1688.740336213752
Exchange-Corr. energy = -116.556671869477
Nuclear repulsion energy = 1253.272909715133
Numeric. integr. density = 125.999981504117
Total iterative time = 52.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000006 0.000005 0.000036
2 C -2.063207 4.978955 -0.000244 0.000011 -0.000008 -0.000690
3 C -0.613661 7.171172 -0.000012 0.000021 0.000012 0.000111
4 C 2.021932 7.027940 0.000202 -0.000035 0.000013 -0.000020
5 C 3.218661 4.718551 0.000078 -0.000013 0.000007 0.000106
6 C 1.748806 2.510727 -0.000176 0.000032 -0.000025 -0.000675
7 C -0.909701 2.563871 0.009787 -0.000059 0.000052 0.001327
8 C -2.343094 0.139900 0.000080 0.000000 0.000000 0.000000
9 O -4.656797 0.111619 0.000210 0.000000 0.000000 0.000000
10 C -0.773408 -2.168000 0.000235 0.000000 0.000000 0.000000
11 C 1.881999 -1.967092 -0.000141 0.000000 0.000000 0.000000
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 7 xyz: 3(-) wall time: 8263.6 date: Sun Jul 24 13:13:58 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.18607E-08
Largest S eigenvalue : 9.05203E-06
Time after variat. SCF: 8266.0
Time prior to 1st pass: 8266.0
Total DFT energy = -876.028319377298
One electron energy = -3701.484849306544
Coulomb energy = 1688.740315839849
Exchange-Corr. energy = -116.556673139669
Nuclear repulsion energy = 1253.272887229067
Numeric. integr. density = 125.999981504823
Total iterative time = 52.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000006 0.000005 -0.000052
2 C -2.063207 4.978955 -0.000244 0.000011 -0.000008 0.000694
3 C -0.613661 7.171172 -0.000012 0.000021 0.000012 -0.000112
4 C 2.021932 7.027940 0.000202 -0.000035 0.000013 0.000019
5 C 3.218661 4.718551 0.000078 -0.000013 0.000007 -0.000101
6 C 1.748806 2.510727 -0.000176 0.000032 -0.000025 0.000681
7 C -0.909701 2.563871 -0.010213 -0.000059 0.000052 -0.001333
8 C -2.343094 0.139900 0.000080 0.000000 0.000000 0.000000
9 O -4.656797 0.111619 0.000210 0.000000 0.000000 0.000000
10 C -0.773408 -2.168000 0.000235 0.000000 0.000000 0.000000
11 C 1.881999 -1.967092 -0.000141 0.000000 0.000000 0.000000
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 8 xyz: 1(+) wall time: 8400.3 date: Sun Jul 24 13:16:15 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89060E-08
Largest S eigenvalue : 9.04359E-06
Time after variat. SCF: 8402.5
Time prior to 1st pass: 8402.6
Total DFT energy = -876.028283685213
One electron energy = -3701.525612099757
Coulomb energy = 1688.757370955609
Exchange-Corr. energy = -116.554691782098
Nuclear repulsion energy = 1253.294649241033
Numeric. integr. density = 125.999981807037
Total iterative time = 86.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000122 0.000020 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000382 -0.000020 0.000002
3 C -0.613661 7.171172 -0.000012 -0.000008 0.000089 -0.000000
4 C 2.021932 7.027940 0.000202 -0.000033 0.000015 -0.000001
5 C 3.218661 4.718551 0.000078 -0.000060 0.000024 0.000002
6 C 1.748806 2.510727 -0.000176 -0.000203 -0.000348 0.000003
7 C -0.909701 2.563871 -0.000213 -0.001074 0.000039 -0.000003
8 C -2.333094 0.139900 0.000080 0.008387 -0.000150 0.000003
9 O -4.656797 0.111619 0.000210 0.000000 0.000000 0.000000
10 C -0.773408 -2.168000 0.000235 0.000000 0.000000 0.000000
11 C 1.881999 -1.967092 -0.000141 0.000000 0.000000 0.000000
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 8 xyz: 1(-) wall time: 8575.9 date: Sun Jul 24 13:19:10 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89393E-08
Largest S eigenvalue : 9.05816E-06
Time after variat. SCF: 8578.1
Time prior to 1st pass: 8578.2
Total DFT energy = -876.028283173104
One electron energy = -3701.445941442139
Coulomb energy = 1688.723586939130
Exchange-Corr. energy = -116.558771861210
Nuclear repulsion energy = 1253.252843191116
Numeric. integr. density = 125.999981128784
Total iterative time = 94.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 0.000109 -0.000006 -0.000008
2 C -2.063207 4.978955 -0.000244 -0.000353 -0.000024 0.000002
3 C -0.613661 7.171172 -0.000012 0.000044 -0.000061 -0.000000
4 C 2.021932 7.027940 0.000202 -0.000009 -0.000004 -0.000001
5 C 3.218661 4.718551 0.000078 0.000024 -0.000024 0.000002
6 C 1.748806 2.510727 -0.000176 0.000247 0.000285 0.000003
7 C -0.909701 2.563871 -0.000213 0.000979 0.000027 -0.000003
8 C -2.353094 0.139900 0.000080 -0.008632 0.000065 0.000003
9 O -4.656797 0.111619 0.000210 0.000000 0.000000 0.000000
10 C -0.773408 -2.168000 0.000235 0.000000 0.000000 0.000000
11 C 1.881999 -1.967092 -0.000141 0.000000 0.000000 0.000000
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 8 xyz: 2(+) wall time: 8755.8 date: Sun Jul 24 13:22:10 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89244E-08
Largest S eigenvalue : 9.05607E-06
Time after variat. SCF: 8758.2
Time prior to 1st pass: 8758.2
Total DFT energy = -876.028302345008
One electron energy = -3701.484856951478
Coulomb energy = 1688.740277810715
Exchange-Corr. energy = -116.556639274990
Nuclear repulsion energy = 1253.272916070745
Numeric. integr. density = 125.999982289519
Total iterative time = 84.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000114 0.000047 -0.000008
2 C -2.063207 4.978955 -0.000244 -0.000005 -0.000442 0.000002
3 C -0.613661 7.171172 -0.000012 0.000127 0.000023 -0.000000
4 C 2.021932 7.027940 0.000202 -0.000068 0.000045 -0.000001
5 C 3.218661 4.718551 0.000078 0.000027 -0.000037 0.000002
6 C 1.748806 2.510727 -0.000176 -0.000321 0.000333 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000175 -0.001639 -0.000003
8 C -2.343094 0.149900 0.000080 -0.000081 0.004773 0.000003
9 O -4.656797 0.111619 0.000210 0.000000 0.000000 0.000000
10 C -0.773408 -2.168000 0.000235 0.000000 0.000000 0.000000
11 C 1.881999 -1.967092 -0.000141 0.000000 0.000000 0.000000
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 8 xyz: 2(-) wall time: 8927.0 date: Sun Jul 24 13:25:01 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89201E-08
Largest S eigenvalue : 9.04732E-06
Time after variat. SCF: 8929.2
Time prior to 1st pass: 8929.3
Total DFT energy = -876.028299449055
One electron energy = -3701.486470639476
Coulomb energy = 1688.740962249398
Exchange-Corr. energy = -116.556773726262
Nuclear repulsion energy = 1253.273982667284
Numeric. integr. density = 125.999980699787
Total iterative time = 47.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 0.000079 -0.000038 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000031 0.000418 0.000002
3 C -0.613661 7.171172 -0.000012 -0.000061 0.000029 -0.000000
4 C 2.021932 7.027940 0.000202 0.000024 -0.000055 -0.000001
5 C 3.218661 4.718551 0.000078 -0.000068 0.000056 0.000002
6 C 1.748806 2.510727 -0.000176 0.000408 -0.000401 0.000003
7 C -0.909701 2.563871 -0.000213 0.000064 0.001646 -0.000003
8 C -2.343094 0.129900 0.000080 0.000137 -0.004882 0.000003
9 O -4.656797 0.111619 0.000210 0.000000 0.000000 0.000000
10 C -0.773408 -2.168000 0.000235 0.000000 0.000000 0.000000
11 C 1.881999 -1.967092 -0.000141 0.000000 0.000000 0.000000
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 8 xyz: 3(+) wall time: 9061.7 date: Sun Jul 24 13:27:16 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89565E-08
Largest S eigenvalue : 9.05316E-06
Time after variat. SCF: 9064.0
Time prior to 1st pass: 9064.0
Total DFT energy = -876.028315892106
One electron energy = -3701.484833530305
Coulomb energy = 1688.740354863454
Exchange-Corr. energy = -116.556688084116
Nuclear repulsion energy = 1253.272850858861
Numeric. integr. density = 125.999981508191
Total iterative time = 55.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000005 0.000005 -0.000039
2 C -2.063207 4.978955 -0.000244 0.000013 -0.000010 0.000039
3 C -0.613661 7.171172 -0.000012 0.000022 0.000012 0.000048
4 C 2.021932 7.027940 0.000202 -0.000038 0.000013 -0.000010
5 C 3.218661 4.718551 0.000078 -0.000013 0.000009 0.000059
6 C 1.748806 2.510727 -0.000176 0.000030 -0.000024 0.000016
7 C -0.909701 2.563871 -0.000213 -0.000061 0.000056 -0.000741
8 C -2.343094 0.139900 0.010080 -0.000029 -0.000034 0.002026
9 O -4.656797 0.111619 0.000210 0.000000 0.000000 0.000000
10 C -0.773408 -2.168000 0.000235 0.000000 0.000000 0.000000
11 C 1.881999 -1.967092 -0.000141 0.000000 0.000000 0.000000
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 8 xyz: 3(-) wall time: 9207.5 date: Sun Jul 24 13:29:42 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89589E-08
Largest S eigenvalue : 9.05315E-06
Time after variat. SCF: 9209.7
Time prior to 1st pass: 9209.8
Total DFT energy = -876.028315950816
One electron energy = -3701.484819975833
Coulomb energy = 1688.740344074685
Exchange-Corr. energy = -116.556686877466
Nuclear repulsion energy = 1253.272846827799
Numeric. integr. density = 125.999981507205
Total iterative time = 55.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000004 0.000005 0.000023
2 C -2.063207 4.978955 -0.000244 0.000012 -0.000010 -0.000034
3 C -0.613661 7.171172 -0.000012 0.000022 0.000011 -0.000049
4 C 2.021932 7.027940 0.000202 -0.000039 0.000014 0.000010
5 C 3.218661 4.718551 0.000078 -0.000013 0.000009 -0.000055
6 C 1.748806 2.510727 -0.000176 0.000030 -0.000024 -0.000010
7 C -0.909701 2.563871 -0.000213 -0.000062 0.000056 0.000735
8 C -2.343094 0.139900 -0.009920 -0.000028 -0.000033 -0.002020
9 O -4.656797 0.111619 0.000210 0.000000 0.000000 0.000000
10 C -0.773408 -2.168000 0.000235 0.000000 0.000000 0.000000
11 C 1.881999 -1.967092 -0.000141 0.000000 0.000000 0.000000
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 9 xyz: 1(+) wall time: 9351.9 date: Sun Jul 24 13:32:06 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89241E-08
Largest S eigenvalue : 9.05424E-06
Time after variat. SCF: 9354.1
Time prior to 1st pass: 9354.2
Total DFT energy = -876.028287958246
One electron energy = -3701.904029556154
Coulomb energy = 1688.955047771459
Exchange-Corr. energy = -116.561531012130
Nuclear repulsion energy = 1253.482224838580
Numeric. integr. density = 125.999980394384
Total iterative time = 94.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 0.000103 0.000005 -0.000008
2 C -2.063207 4.978955 -0.000244 -0.000142 0.000080 0.000002
3 C -0.613661 7.171172 -0.000012 0.000030 -0.000005 -0.000000
4 C 2.021932 7.027940 0.000202 -0.000030 0.000005 -0.000000
5 C 3.218661 4.718551 0.000078 -0.000030 -0.000002 0.000002
6 C 1.748806 2.510727 -0.000176 0.000083 -0.000078 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000630 -0.000390 -0.000003
8 C -2.343094 0.139900 0.000080 -0.006393 -0.000087 0.000003
9 O -4.646797 0.111619 0.000210 0.007621 0.000121 0.000000
10 C -0.773408 -2.168000 0.000235 0.000000 0.000000 0.000000
11 C 1.881999 -1.967092 -0.000141 0.000000 0.000000 0.000000
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 9 xyz: 1(-) wall time: 9534.8 date: Sun Jul 24 13:35:09 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89203E-08
Largest S eigenvalue : 9.04928E-06
Time after variat. SCF: 9537.2
Time prior to 1st pass: 9537.2
Total DFT energy = -876.028289892747
One electron energy = -3701.067632046543
Coulomb energy = 1688.525914775420
Exchange-Corr. energy = -116.551927870253
Nuclear repulsion energy = 1253.065355248629
Numeric. integr. density = 125.999982601797
Total iterative time = 90.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000118 0.000010 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000172 -0.000123 0.000002
3 C -0.613661 7.171172 -0.000012 0.000006 0.000032 -0.000000
4 C 2.021932 7.027940 0.000202 -0.000012 0.000003 -0.000001
5 C 3.218661 4.718551 0.000078 -0.000002 0.000002 0.000002
6 C 1.748806 2.510727 -0.000176 -0.000039 0.000018 0.000003
7 C -0.909701 2.563871 -0.000213 0.000538 0.000462 -0.000003
8 C -2.343094 0.139900 0.000080 0.006115 0.000005 0.000003
9 O -4.666797 0.111619 0.000210 -0.007232 -0.000100 0.000001
10 C -0.773408 -2.168000 0.000235 0.000000 0.000000 0.000000
11 C 1.881999 -1.967092 -0.000141 0.000000 0.000000 0.000000
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 9 xyz: 2(+) wall time: 9716.3 date: Sun Jul 24 13:38:11 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89233E-08
Largest S eigenvalue : 9.05123E-06
Time after variat. SCF: 9718.6
Time prior to 1st pass: 9718.7
Total DFT energy = -876.028320407337
One electron energy = -3701.492752915489
Coulomb energy = 1688.744468979485
Exchange-Corr. energy = -116.556832610611
Nuclear repulsion energy = 1253.276796139278
Numeric. integr. density = 125.999982336100
Total iterative time = 59.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000007 -0.000084 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000071 0.000029 0.000002
3 C -0.613661 7.171172 -0.000012 -0.000006 0.000022 -0.000000
4 C 2.021932 7.027940 0.000202 -0.000009 -0.000014 -0.000001
5 C 3.218661 4.718551 0.000078 -0.000045 0.000031 0.000002
6 C 1.748806 2.510727 -0.000176 0.000084 -0.000174 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000514 0.000132 -0.000003
8 C -2.343094 0.139900 0.000080 -0.000098 -0.001031 0.000003
9 O -4.656797 0.121619 0.000210 0.000175 0.001070 0.000001
10 C -0.773408 -2.168000 0.000235 0.000000 0.000000 0.000000
11 C 1.881999 -1.967092 -0.000141 0.000000 0.000000 0.000000
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 9 xyz: 2(-) wall time: 9867.9 date: Sun Jul 24 13:40:42 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89212E-08
Largest S eigenvalue : 9.05228E-06
Time after variat. SCF: 9870.2
Time prior to 1st pass: 9870.2
Total DFT energy = -876.028320394124
One electron energy = -3701.478590304401
Coulomb energy = 1688.737076353159
Exchange-Corr. energy = -116.556569170329
Nuclear repulsion energy = 1253.269762727448
Numeric. integr. density = 125.999980679473
Total iterative time = 59.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000001 0.000093 -0.000008
2 C -2.063207 4.978955 -0.000244 -0.000046 -0.000067 0.000002
3 C -0.613661 7.171172 -0.000012 0.000043 -0.000001 -0.000001
4 C 2.021932 7.027940 0.000202 -0.000046 0.000030 -0.000000
5 C 3.218661 4.718551 0.000078 0.000014 -0.000026 0.000002
6 C 1.748806 2.510727 -0.000176 -0.000040 0.000120 0.000003
7 C -0.909701 2.563871 -0.000213 0.000413 -0.000036 -0.000003
8 C -2.343094 0.139900 0.000080 0.000075 0.000954 0.000003
9 O -4.656797 0.101619 0.000210 -0.000053 -0.001052 0.000001
10 C -0.773408 -2.168000 0.000235 0.000000 0.000000 0.000000
11 C 1.881999 -1.967092 -0.000141 0.000000 0.000000 0.000000
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 9 xyz: 3(+) wall time: 10015.3 date: Sun Jul 24 13:43:10 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89233E-08
Largest S eigenvalue : 9.05184E-06
Time after variat. SCF: 10017.6
Time prior to 1st pass: 10017.6
Total DFT energy = -876.028324668807
One electron energy = -3701.485059226302
Coulomb energy = 1688.740461556139
Exchange-Corr. energy = -116.556693289230
Nuclear repulsion energy = 1253.272966290587
Numeric. integr. density = 125.999981518437
Total iterative time = 55.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000005 0.000005 0.000008
2 C -2.063207 4.978955 -0.000244 0.000013 -0.000011 -0.000019
3 C -0.613661 7.171172 -0.000012 0.000021 0.000012 -0.000006
4 C 2.021932 7.027940 0.000202 -0.000037 0.000013 0.000001
5 C 3.218661 4.718551 0.000078 -0.000013 0.000008 -0.000011
6 C 1.748806 2.510727 -0.000176 0.000029 -0.000024 0.000039
7 C -0.909701 2.563871 -0.000213 -0.000059 0.000055 0.000189
8 C -2.343094 0.139900 0.000080 -0.000024 -0.000034 -0.000687
9 O -4.656797 0.111619 0.010210 0.000068 0.000006 0.000265
10 C -0.773408 -2.168000 0.000235 0.000000 0.000000 0.000000
11 C 1.881999 -1.967092 -0.000141 0.000000 0.000000 0.000000
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 9 xyz: 3(-) wall time: 10158.6 date: Sun Jul 24 13:45:33 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89228E-08
Largest S eigenvalue : 9.05185E-06
Time after variat. SCF: 10160.8
Time prior to 1st pass: 10160.9
Total DFT energy = -876.028324684552
One electron energy = -3701.485086698010
Coulomb energy = 1688.740470175883
Exchange-Corr. energy = -116.556691774944
Nuclear repulsion energy = 1253.272983612520
Numeric. integr. density = 125.999981512924
Total iterative time = 59.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000005 0.000005 -0.000024
2 C -2.063207 4.978955 -0.000244 0.000013 -0.000011 0.000023
3 C -0.613661 7.171172 -0.000012 0.000021 0.000012 0.000005
4 C 2.021932 7.027940 0.000202 -0.000037 0.000013 -0.000002
5 C 3.218661 4.718551 0.000078 -0.000013 0.000008 0.000016
6 C 1.748806 2.510727 -0.000176 0.000029 -0.000024 -0.000033
7 C -0.909701 2.563871 -0.000213 -0.000059 0.000055 -0.000196
8 C -2.343094 0.139900 0.000080 -0.000025 -0.000034 0.000693
9 O -4.656797 0.111619 -0.009790 0.000069 0.000006 -0.000263
10 C -0.773408 -2.168000 0.000235 0.000000 0.000000 0.000000
11 C 1.881999 -1.967092 -0.000141 0.000000 0.000000 0.000000
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 10 xyz: 1(+) wall time: 10312.1 date: Sun Jul 24 13:48:06 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.85343E-08
Largest S eigenvalue : 9.05570E-06
Time after variat. SCF: 10314.4
Time prior to 1st pass: 10314.4
Total DFT energy = -876.028294721019
One electron energy = -3701.531666857911
Coulomb energy = 1688.762615728892
Exchange-Corr. energy = -116.557134620332
Nuclear repulsion energy = 1253.297891028332
Numeric. integr. density = 125.999981132953
Total iterative time = 86.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000013 0.000015 -0.000008
2 C -2.063207 4.978955 -0.000244 -0.000016 -0.000058 0.000002
3 C -0.613661 7.171172 -0.000012 0.000019 -0.000003 -0.000000
4 C 2.021932 7.027940 0.000202 0.000004 0.000010 -0.000000
5 C 3.218661 4.718551 0.000078 -0.000019 -0.000007 0.000002
6 C 1.748806 2.510727 -0.000176 0.000013 0.000048 0.000003
7 C -0.909701 2.563871 -0.000213 0.000129 -0.000094 -0.000003
8 C -2.343094 0.139900 0.000080 -0.001066 0.000247 0.000003
9 O -4.656797 0.111619 0.000210 -0.000587 0.000421 0.000001
10 C -0.763408 -2.168000 0.000235 0.006320 0.000328 -0.000001
11 C 1.881999 -1.967092 -0.000141 0.000000 0.000000 0.000000
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 10 xyz: 1(-) wall time: 10491.9 date: Sun Jul 24 13:51:06 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.93019E-08
Largest S eigenvalue : 9.04786E-06
Time after variat. SCF: 10494.2
Time prior to 1st pass: 10494.2
Total DFT energy = -876.028294057505
One electron energy = -3701.439050833706
Coulomb energy = 1688.717832450564
Exchange-Corr. energy = -116.556288160258
Nuclear repulsion energy = 1253.249212485894
Numeric. integr. density = 125.999981685596
Total iterative time = 90.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000002 -0.000001 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000047 0.000013 0.000002
3 C -0.613661 7.171172 -0.000012 0.000017 0.000028 -0.000000
4 C 2.021932 7.027940 0.000202 -0.000045 -0.000000 -0.000001
5 C 3.218661 4.718551 0.000078 -0.000015 0.000007 0.000002
6 C 1.748806 2.510727 -0.000176 0.000032 -0.000105 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000212 0.000175 -0.000003
8 C -2.343094 0.139900 0.000080 0.001045 -0.000348 0.000003
9 O -4.656797 0.111619 0.000210 0.000717 -0.000406 0.000001
10 C -0.783408 -2.168000 0.000235 -0.006331 -0.000167 -0.000000
11 C 1.881999 -1.967092 -0.000141 0.000000 0.000000 0.000000
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 10 xyz: 2(+) wall time: 10672.6 date: Sun Jul 24 13:54:07 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89867E-08
Largest S eigenvalue : 9.05246E-06
Time after variat. SCF: 10674.9
Time prior to 1st pass: 10674.9
Total DFT energy = -876.028294207062
One electron energy = -3701.528797324753
Coulomb energy = 1688.761052007674
Exchange-Corr. energy = -116.556295317325
Nuclear repulsion energy = 1253.295746427342
Numeric. integr. density = 125.999981830893
Total iterative time = 90.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 0.000003 0.000002 -0.000008
2 C -2.063207 4.978955 -0.000244 -0.000039 0.000002 0.000002
3 C -0.613661 7.171172 -0.000012 -0.000008 0.000005 -0.000000
4 C 2.021932 7.027940 0.000202 0.000006 -0.000013 -0.000001
5 C 3.218661 4.718551 0.000078 -0.000023 0.000011 0.000002
6 C 1.748806 2.510727 -0.000176 0.000109 -0.000075 0.000003
7 C -0.909701 2.563871 -0.000213 0.000015 -0.000326 -0.000003
8 C -2.343094 0.139900 0.000080 0.000183 -0.001802 0.000003
9 O -4.656797 0.111619 0.000210 0.000419 0.000125 0.000001
10 C -0.773408 -2.158000 0.000235 0.000162 0.006277 -0.000001
11 C 1.881999 -1.967092 -0.000141 0.000000 0.000000 0.000000
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 10 xyz: 2(-) wall time: 10853.9 date: Sun Jul 24 13:57:08 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.88496E-08
Largest S eigenvalue : 9.05098E-06
Time after variat. SCF: 10856.2
Time prior to 1st pass: 10856.2
Total DFT energy = -876.028295656681
One electron energy = -3701.442375817661
Coulomb energy = 1688.719743440671
Exchange-Corr. energy = -116.557110063360
Nuclear repulsion energy = 1253.251446783668
Numeric. integr. density = 125.999981033647
Total iterative time = 94.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000017 0.000010 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000069 -0.000046 0.000002
3 C -0.613661 7.171172 -0.000012 0.000044 0.000022 -0.000000
4 C 2.021932 7.027940 0.000202 -0.000049 0.000021 -0.000000
5 C 3.218661 4.718551 0.000078 -0.000009 -0.000012 0.000002
6 C 1.748806 2.510727 -0.000176 -0.000064 0.000015 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000100 0.000403 -0.000003
8 C -2.343094 0.139900 0.000080 -0.000185 0.001679 0.000003
9 O -4.656797 0.111619 0.000210 -0.000290 -0.000107 0.000001
10 C -0.773408 -2.178000 0.000235 -0.000347 -0.006169 -0.000000
11 C 1.881999 -1.967092 -0.000141 0.000000 0.000000 0.000000
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 10 xyz: 3(+) wall time: 11039.9 date: Sun Jul 24 14:00:14 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14874E-08
Largest S eigenvalue : 9.05223E-06
Time after variat. SCF: 11042.1
Time prior to 1st pass: 11042.1
Total DFT energy = -876.028319419904
One electron energy = -3701.484852144617
Coulomb energy = 1688.740312269385
Exchange-Corr. energy = -116.556670588759
Nuclear repulsion energy = 1253.272891044086
Numeric. integr. density = 125.999981505261
Total iterative time = 55.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000005 0.000005 -0.000004
2 C -2.063207 4.978955 -0.000244 0.000012 -0.000011 0.000034
3 C -0.613661 7.171172 -0.000012 0.000021 0.000012 -0.000009
4 C 2.021932 7.027940 0.000202 -0.000035 0.000012 0.000001
5 C 3.218661 4.718551 0.000078 -0.000013 0.000007 -0.000003
6 C 1.748806 2.510727 -0.000176 0.000029 -0.000026 -0.000010
7 C -0.909701 2.563871 -0.000213 -0.000058 0.000053 0.000120
8 C -2.343094 0.139900 0.000080 -0.000039 -0.000034 -0.000747
9 O -4.656797 0.111619 0.000210 0.000082 0.000006 0.000198
10 C -0.773408 -2.168000 0.010235 -0.000087 0.000044 0.001328
11 C 1.881999 -1.967092 -0.000141 0.000000 0.000000 0.000000
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 10 xyz: 3(-) wall time: 11187.3 date: Sun Jul 24 14:02:42 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.14030E-08
Largest S eigenvalue : 9.05221E-06
Time after variat. SCF: 11189.5
Time prior to 1st pass: 11189.6
Total DFT energy = -876.028319405242
One electron energy = -3701.484880264569
Coulomb energy = 1688.740332300759
Exchange-Corr. energy = -116.556672515323
Nuclear repulsion energy = 1253.272901073891
Numeric. integr. density = 125.999981505966
Total iterative time = 55.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000005 0.000005 -0.000012
2 C -2.063207 4.978955 -0.000244 0.000013 -0.000011 -0.000030
3 C -0.613661 7.171172 -0.000012 0.000021 0.000012 0.000008
4 C 2.021932 7.027940 0.000202 -0.000035 0.000012 -0.000002
5 C 3.218661 4.718551 0.000078 -0.000013 0.000008 0.000007
6 C 1.748806 2.510727 -0.000176 0.000029 -0.000025 0.000016
7 C -0.909701 2.563871 -0.000213 -0.000058 0.000053 -0.000127
8 C -2.343094 0.139900 0.000080 -0.000039 -0.000034 0.000752
9 O -4.656797 0.111619 0.000210 0.000082 0.000007 -0.000196
10 C -0.773408 -2.168000 -0.009765 -0.000086 0.000046 -0.001329
11 C 1.881999 -1.967092 -0.000141 0.000000 0.000000 0.000000
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 11 xyz: 1(+) wall time: 11331.8 date: Sun Jul 24 14:05:06 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.91204E-08
Largest S eigenvalue : 9.01501E-06
Time after variat. SCF: 11334.1
Time prior to 1st pass: 11334.1
Total DFT energy = -876.028293116104
One electron energy = -3701.425384154696
Coulomb energy = 1688.709825251783
Exchange-Corr. energy = -116.556523559478
Nuclear repulsion energy = 1253.243789346287
Numeric. integr. density = 125.999982823772
Total iterative time = 94.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000006 0.000007 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000006 -0.000023 0.000002
3 C -0.613661 7.171172 -0.000012 0.000024 0.000021 -0.000000
4 C 2.021932 7.027940 0.000202 -0.000030 0.000004 -0.000001
5 C 3.218661 4.718551 0.000078 -0.000047 0.000047 0.000002
6 C 1.748806 2.510727 -0.000176 0.000200 0.000070 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000062 0.000068 -0.000003
8 C -2.343094 0.139900 0.000080 -0.000363 0.000197 0.000003
9 O -4.656797 0.111619 0.000210 0.000203 -0.000001 0.000001
10 C -0.773408 -2.168000 0.000235 -0.002878 0.000171 -0.000000
11 C 1.891999 -1.967092 -0.000141 0.006524 -0.000075 0.000002
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 11 xyz: 1(-) wall time: 11523.2 date: Sun Jul 24 14:08:18 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.87193E-08
Largest S eigenvalue : 9.08814E-06
Time after variat. SCF: 11525.4
Time prior to 1st pass: 11525.5
Total DFT energy = -876.028293670348
One electron energy = -3701.545611368945
Coulomb energy = 1688.770904586125
Exchange-Corr. energy = -116.556906710891
Nuclear repulsion energy = 1253.303319823363
Numeric. integr. density = 125.999980093524
Total iterative time = 94.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000009 0.000008 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000024 -0.000018 0.000002
3 C -0.613661 7.171172 -0.000012 0.000013 0.000006 -0.000001
4 C 2.021932 7.027940 0.000202 -0.000014 0.000007 -0.000000
5 C 3.218661 4.718551 0.000078 0.000013 -0.000049 0.000002
6 C 1.748806 2.510727 -0.000176 -0.000155 -0.000127 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000025 0.000014 -0.000003
8 C -2.343094 0.139900 0.000080 0.000339 -0.000282 0.000003
9 O -4.656797 0.111619 0.000210 -0.000074 0.000018 0.000001
10 C -0.773408 -2.168000 0.000235 0.002873 -0.000028 -0.000001
11 C 1.871999 -1.967092 -0.000141 -0.006536 0.000033 0.000003
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 11 xyz: 2(+) wall time: 11705.1 date: Sun Jul 24 14:11:19 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.86980E-08
Largest S eigenvalue : 9.05450E-06
Time after variat. SCF: 11707.5
Time prior to 1st pass: 11707.5
Total DFT energy = -876.028297934511
One electron energy = -3701.544503347229
Coulomb energy = 1688.767045474203
Exchange-Corr. energy = -116.556795078967
Nuclear repulsion energy = 1253.305955017482
Numeric. integr. density = 125.999981188499
Total iterative time = 98.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000031 0.000018 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000025 -0.000069 0.000002
3 C -0.613661 7.171172 -0.000012 0.000024 0.000049 -0.000000
4 C 2.021932 7.027940 0.000202 -0.000061 -0.000020 -0.000001
5 C 3.218661 4.718551 0.000078 0.000016 0.000079 0.000002
6 C 1.748806 2.510727 -0.000176 0.000022 -0.000810 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000138 0.000132 -0.000003
8 C -2.343094 0.139900 0.000080 0.000204 0.000248 0.000003
9 O -4.656797 0.111619 0.000210 0.000160 -0.000118 0.000001
10 C -0.773408 -2.168000 0.000235 -0.000219 -0.001250 -0.000001
11 C 1.881999 -1.957092 -0.000141 0.000017 0.005606 0.000002
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 11 xyz: 2(-) wall time: 11901.9 date: Sun Jul 24 14:14:36 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.91502E-08
Largest S eigenvalue : 9.04915E-06
Time after variat. SCF: 11904.1
Time prior to 1st pass: 11904.1
Total DFT energy = -876.028298196950
One electron energy = -3701.426721297441
Coulomb energy = 1688.713774635472
Exchange-Corr. energy = -116.556642790824
Nuclear repulsion energy = 1253.241291255842
Numeric. integr. density = 125.999981776938
Total iterative time = 91.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 0.000016 -0.000003 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000006 0.000026 0.000002
3 C -0.613661 7.171172 -0.000012 0.000013 -0.000022 -0.000000
4 C 2.021932 7.027940 0.000202 0.000016 0.000029 -0.000001
5 C 3.218661 4.718551 0.000078 -0.000049 -0.000079 0.000002
6 C 1.748806 2.510727 -0.000176 0.000020 0.000740 0.000003
7 C -0.909701 2.563871 -0.000213 0.000053 -0.000049 -0.000003
8 C -2.343094 0.139900 0.000080 -0.000235 -0.000331 0.000003
9 O -4.656797 0.111619 0.000210 -0.000032 0.000135 0.000001
10 C -0.773408 -2.168000 0.000235 0.000107 0.001384 -0.000001
11 C 1.881999 -1.977092 -0.000141 0.000129 -0.005582 0.000002
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 11 xyz: 3(+) wall time: 12084.7 date: Sun Jul 24 14:17:39 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.06579E-08
Largest S eigenvalue : 9.05432E-06
Time after variat. SCF: 12086.9
Time prior to 1st pass: 12087.0
Total DFT energy = -876.028319811189
One electron energy = -3701.484815086002
Coulomb energy = 1688.740302749637
Exchange-Corr. energy = -116.556679293091
Nuclear repulsion energy = 1253.272871818267
Numeric. integr. density = 125.999981547703
Total iterative time = 55.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000005 0.000005 -0.000009
2 C -2.063207 4.978955 -0.000244 0.000014 -0.000013 0.000003
3 C -0.613661 7.171172 -0.000012 0.000021 0.000011 0.000001
4 C 2.021932 7.027940 0.000202 -0.000033 0.000011 0.000012
5 C 3.218661 4.718551 0.000078 -0.000014 0.000007 0.000037
6 C 1.748806 2.510727 -0.000176 0.000026 -0.000023 -0.000017
7 C -0.909701 2.563871 -0.000213 -0.000055 0.000051 -0.000036
8 C -2.343094 0.139900 0.000080 -0.000036 -0.000036 0.000003
9 O -4.656797 0.111619 0.000210 0.000080 0.000007 0.000041
10 C -0.773408 -2.168000 0.000235 -0.000080 0.000050 -0.000521
11 C 1.881999 -1.967092 0.009859 0.000039 -0.000021 0.001236
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 11 xyz: 3(-) wall time: 12231.6 date: Sun Jul 24 14:20:06 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.07206E-08
Largest S eigenvalue : 9.05423E-06
Time after variat. SCF: 12233.9
Time prior to 1st pass: 12234.0
Total DFT energy = -876.028319854731
One electron energy = -3701.484797338582
Coulomb energy = 1688.740292477940
Exchange-Corr. energy = -116.556676574960
Nuclear repulsion energy = 1253.272861580871
Numeric. integr. density = 125.999981548422
Total iterative time = 55.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000005 0.000005 -0.000007
2 C -2.063207 4.978955 -0.000244 0.000013 -0.000013 0.000001
3 C -0.613661 7.171172 -0.000012 0.000021 0.000011 -0.000002
4 C 2.021932 7.027940 0.000202 -0.000033 0.000011 -0.000013
5 C 3.218661 4.718551 0.000078 -0.000014 0.000006 -0.000032
6 C 1.748806 2.510727 -0.000176 0.000026 -0.000023 0.000023
7 C -0.909701 2.563871 -0.000213 -0.000055 0.000051 0.000029
8 C -2.343094 0.139900 0.000080 -0.000036 -0.000036 0.000003
9 O -4.656797 0.111619 0.000210 0.000080 0.000007 -0.000039
10 C -0.773408 -2.168000 0.000235 -0.000081 0.000050 0.000519
11 C 1.881999 -1.967092 -0.010141 0.000041 -0.000020 -0.001232
12 O 3.056067 0.352549 -0.000409 0.000000 0.000000 0.000000
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 12 xyz: 1(+) wall time: 12380.7 date: Sun Jul 24 14:22:35 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89195E-08
Largest S eigenvalue : 9.04859E-06
Time after variat. SCF: 12382.9
Time prior to 1st pass: 12382.9
Total DFT energy = -876.028308984636
One electron energy = -3701.181228459709
Coulomb energy = 1688.589406944313
Exchange-Corr. energy = -116.554006702205
Nuclear repulsion energy = 1253.117519232965
Numeric. integr. density = 125.999981030443
Total iterative time = 83.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000009 0.000032 -0.000008
2 C -2.063207 4.978955 -0.000244 -0.000042 -0.000110 0.000002
3 C -0.613661 7.171172 -0.000012 0.000006 0.000059 -0.000000
4 C 2.021932 7.027940 0.000202 -0.000037 -0.000053 -0.000001
5 C 3.218661 4.718551 0.000078 0.000220 -0.000065 0.000002
6 C 1.748806 2.510727 -0.000176 -0.001673 0.000730 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000385 0.000431 -0.000003
8 C -2.343094 0.139900 0.000080 0.000080 0.000034 0.000003
9 O -4.656797 0.111619 0.000210 0.000011 -0.000012 0.000001
10 C -0.773408 -2.168000 0.000235 -0.000265 -0.000372 -0.000001
11 C 1.881999 -1.967092 -0.000141 -0.001399 -0.000524 0.000002
12 O 3.066067 0.352549 -0.000409 0.003367 -0.000387 -0.000005
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 12 xyz: 1(-) wall time: 12556.7 date: Sun Jul 24 14:25:31 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89250E-08
Largest S eigenvalue : 9.05495E-06
Time after variat. SCF: 12558.9
Time prior to 1st pass: 12558.9
Total DFT energy = -876.028309246097
One electron energy = -3701.788940690698
Coulomb energy = 1688.890885480736
Exchange-Corr. energy = -116.559360481254
Nuclear repulsion energy = 1253.429106445120
Numeric. integr. density = 125.999982079899
Total iterative time = 94.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000006 -0.000018 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000072 0.000068 0.000002
3 C -0.613661 7.171172 -0.000012 0.000028 -0.000029 -0.000000
4 C 2.021932 7.027940 0.000202 -0.000003 0.000062 -0.000000
5 C 3.218661 4.718551 0.000078 -0.000254 0.000065 0.000002
6 C 1.748806 2.510727 -0.000176 0.001727 -0.000815 0.000003
7 C -0.909701 2.563871 -0.000213 0.000306 -0.000358 -0.000003
8 C -2.343094 0.139900 0.000080 -0.000113 -0.000117 0.000003
9 O -4.656797 0.111619 0.000210 0.000115 0.000029 0.000001
10 C -0.773408 -2.168000 0.000235 0.000160 0.000515 -0.000001
11 C 1.881999 -1.967092 -0.000141 0.001472 0.000517 0.000002
12 O 3.046067 0.352549 -0.000409 -0.003391 0.000387 -0.000004
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 12 xyz: 2(+) wall time: 12742.7 date: Sun Jul 24 14:28:37 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89147E-08
Largest S eigenvalue : 9.05526E-06
Time after variat. SCF: 12745.0
Time prior to 1st pass: 12745.0
Total DFT energy = -876.028295195899
One electron energy = -3701.447406593880
Coulomb energy = 1688.719890073203
Exchange-Corr. energy = -116.556932263387
Nuclear repulsion energy = 1253.256153588165
Numeric. integr. density = 125.999981436622
Total iterative time = 59.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 0.000019 0.000009 -0.000008
2 C -2.063207 4.978955 -0.000244 -0.000008 -0.000021 0.000002
3 C -0.613661 7.171172 -0.000012 0.000089 -0.000041 -0.000000
4 C 2.021932 7.027940 0.000202 -0.000139 0.000061 -0.000001
5 C 3.218661 4.718551 0.000078 0.000171 -0.000832 0.000002
6 C 1.748806 2.510727 -0.000176 0.001078 -0.002517 0.000003
7 C -0.909701 2.563871 -0.000213 0.000303 0.000021 -0.000003
8 C -2.343094 0.139900 0.000080 0.000054 -0.000367 0.000003
9 O -4.656797 0.111619 0.000210 0.000008 0.000096 0.000001
10 C -0.773408 -2.168000 0.000235 -0.000281 0.000104 -0.000001
11 C 1.881999 -1.967092 -0.000141 -0.000675 -0.001796 0.000002
12 O 3.056067 0.362549 -0.000409 -0.000455 0.006055 -0.000005
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 12 xyz: 2(-) wall time: 12894.9 date: Sun Jul 24 14:31:09 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89298E-08
Largest S eigenvalue : 9.04827E-06
Time after variat. SCF: 12897.1
Time prior to 1st pass: 12897.2
Total DFT energy = -876.028295440431
One electron energy = -3701.525745164970
Coulomb energy = 1688.762338566943
Exchange-Corr. energy = -116.556491389453
Nuclear repulsion energy = 1253.291602547049
Numeric. integr. density = 125.999981751994
Total iterative time = 55.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000031 0.000003 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000037 -0.000008 0.000002
3 C -0.613661 7.171172 -0.000012 -0.000049 0.000066 -0.000000
4 C 2.021932 7.027940 0.000202 0.000072 -0.000040 -0.000000
5 C 3.218661 4.718551 0.000078 -0.000202 0.000824 0.000002
6 C 1.748806 2.510727 -0.000176 -0.000972 0.002376 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000396 0.000085 -0.000003
8 C -2.343094 0.139900 0.000080 -0.000120 0.000291 0.000003
9 O -4.656797 0.111619 0.000210 0.000144 -0.000081 0.000001
10 C -0.773408 -2.168000 0.000235 0.000134 0.000003 -0.000001
11 C 1.881999 -1.967092 -0.000141 0.000790 0.001831 0.000002
12 O 3.056067 0.342549 -0.000409 0.000362 -0.006026 -0.000005
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 12 xyz: 3(+) wall time: 13045.7 date: Sun Jul 24 14:33:40 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89226E-08
Largest S eigenvalue : 9.05186E-06
Time after variat. SCF: 13047.9
Time prior to 1st pass: 13047.9
Total DFT energy = -876.028323474221
One electron energy = -3701.484984207495
Coulomb energy = 1688.740469149284
Exchange-Corr. energy = -116.556692421206
Nuclear repulsion energy = 1253.272884005196
Numeric. integr. density = 125.999981520341
Total iterative time = 55.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000005 0.000004 -0.000009
2 C -2.063207 4.978955 -0.000244 0.000013 -0.000010 0.000070
3 C -0.613661 7.171172 -0.000012 0.000021 0.000011 -0.000013
4 C 2.021932 7.027940 0.000202 -0.000037 0.000013 0.000037
5 C 3.218661 4.718551 0.000078 -0.000013 0.000009 0.000061
6 C 1.748806 2.510727 -0.000176 0.000025 -0.000018 -0.000488
7 C -0.909701 2.563871 -0.000213 -0.000060 0.000055 0.000126
8 C -2.343094 0.139900 0.000080 -0.000042 -0.000034 -0.000053
9 O -4.656797 0.111619 0.000210 0.000086 0.000006 -0.000003
10 C -0.773408 -2.168000 0.000235 -0.000090 0.000041 0.000023
11 C 1.881999 -1.967092 -0.000141 0.000037 -0.000030 -0.000334
12 O 3.056067 0.352549 0.009591 0.000012 0.000008 0.000501
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 12 xyz: 3(-) wall time: 13195.9 date: Sun Jul 24 14:36:10 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89227E-08
Largest S eigenvalue : 9.05188E-06
Time after variat. SCF: 13198.1
Time prior to 1st pass: 13198.2
Total DFT energy = -876.028323381273
One electron energy = -3701.484864186407
Coulomb energy = 1688.740409534406
Exchange-Corr. energy = -116.556691746386
Nuclear repulsion energy = 1253.272823017115
Numeric. integr. density = 125.999981531902
Total iterative time = 55.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000005 0.000004 -0.000007
2 C -2.063207 4.978955 -0.000244 0.000013 -0.000010 -0.000065
3 C -0.613661 7.171172 -0.000012 0.000021 0.000011 0.000012
4 C 2.021932 7.027940 0.000202 -0.000037 0.000013 -0.000038
5 C 3.218661 4.718551 0.000078 -0.000013 0.000009 -0.000057
6 C 1.748806 2.510727 -0.000176 0.000025 -0.000018 0.000494
7 C -0.909701 2.563871 -0.000213 -0.000060 0.000055 -0.000133
8 C -2.343094 0.139900 0.000080 -0.000042 -0.000034 0.000059
9 O -4.656797 0.111619 0.000210 0.000086 0.000006 0.000005
10 C -0.773408 -2.168000 0.000235 -0.000090 0.000040 -0.000025
11 C 1.881999 -1.967092 -0.000141 0.000036 -0.000030 0.000338
12 O 3.056067 0.352549 -0.010409 0.000013 0.000008 -0.000511
13 C 3.657272 -4.051129 -0.000246 0.000000 0.000000 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 13 xyz: 1(+) wall time: 13346.3 date: Sun Jul 24 14:38:41 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.91569E-08
Largest S eigenvalue : 9.17229E-06
Time after variat. SCF: 13348.5
Time prior to 1st pass: 13348.5
Total DFT energy = -876.028288857764
One electron energy = -3701.403926144745
Coulomb energy = 1688.703575290657
Exchange-Corr. energy = -116.557622412464
Nuclear repulsion energy = 1253.229684408788
Numeric. integr. density = 125.999982193225
Total iterative time = 90.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000001 0.000004 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000002 -0.000012 0.000002
3 C -0.613661 7.171172 -0.000012 0.000035 0.000009 -0.000000
4 C 2.021932 7.027940 0.000202 -0.000053 0.000005 -0.000001
5 C 3.218661 4.718551 0.000078 -0.000000 -0.000032 0.000002
6 C 1.748806 2.510727 -0.000176 -0.000055 -0.000057 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000027 0.000056 -0.000003
8 C -2.343094 0.139900 0.000080 -0.000076 -0.000039 0.000003
9 O -4.656797 0.111619 0.000210 0.000074 0.000005 0.000001
10 C -0.773408 -2.168000 0.000235 -0.000241 0.000221 -0.000001
11 C 1.881999 -1.967092 -0.000141 -0.001283 0.000608 0.000002
12 O 3.056067 0.352549 -0.000409 0.000133 -0.000268 -0.000005
13 C 3.667272 -4.051129 -0.000246 0.007547 0.000681 -0.000001
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 13 xyz: 1(-) wall time: 13528.3 date: Sun Jul 24 14:41:43 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.86857E-08
Largest S eigenvalue : 8.92964E-06
Time after variat. SCF: 13530.6
Time prior to 1st pass: 13530.6
Total DFT energy = -876.028288054352
One electron energy = -3701.567819767798
Coulomb energy = 1688.777601698537
Exchange-Corr. energy = -116.555834486036
Nuclear repulsion energy = 1253.317764500944
Numeric. integr. density = 125.999980669326
Total iterative time = 97.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000013 0.000011 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000028 -0.000031 0.000002
3 C -0.613661 7.171172 -0.000012 0.000001 0.000017 -0.000000
4 C 2.021932 7.027940 0.000202 0.000010 0.000003 -0.000000
5 C 3.218661 4.718551 0.000078 -0.000032 0.000032 0.000002
6 C 1.748806 2.510727 -0.000176 0.000101 -0.000002 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000060 0.000025 -0.000003
8 C -2.343094 0.139900 0.000080 0.000045 -0.000041 0.000003
9 O -4.656797 0.111619 0.000210 0.000057 0.000011 0.000001
10 C -0.773408 -2.168000 0.000235 0.000135 -0.000086 -0.000001
11 C 1.881999 -1.967092 -0.000141 0.001372 -0.000658 0.000002
12 O 3.056067 0.352549 -0.000409 -0.000143 0.000262 -0.000005
13 C 3.647272 -4.051129 -0.000246 -0.007455 -0.000594 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 13 xyz: 2(+) wall time: 13719.0 date: Sun Jul 24 14:44:53 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.88847E-08
Largest S eigenvalue : 9.08585E-06
Time after variat. SCF: 13721.2
Time prior to 1st pass: 13721.3
Total DFT energy = -876.028298170962
One electron energy = -3701.591692464760
Coulomb energy = 1688.794722400382
Exchange-Corr. energy = -116.556890068421
Nuclear repulsion energy = 1253.325561961838
Numeric. integr. density = 125.999981269179
Total iterative time = 91.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000002 0.000005 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000008 0.000007 0.000002
3 C -0.613661 7.171172 -0.000012 0.000020 -0.000010 -0.000000
4 C 2.021932 7.027940 0.000202 -0.000017 0.000008 -0.000001
5 C 3.218661 4.718551 0.000078 -0.000014 -0.000039 0.000002
6 C 1.748806 2.510727 -0.000176 -0.000074 0.000078 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000008 -0.000004 -0.000003
8 C -2.343094 0.139900 0.000080 -0.000045 -0.000017 0.000003
9 O -4.656797 0.111619 0.000210 0.000047 0.000023 0.000001
10 C -0.773408 -2.168000 0.000235 0.000340 0.000502 -0.000001
11 C 1.881999 -1.967092 -0.000141 0.000324 -0.001509 0.000002
12 O 3.056067 0.352549 -0.000409 0.000125 -0.000789 -0.000005
13 C 3.657272 -4.041129 -0.000246 0.000563 0.005553 -0.000001
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 13 xyz: 2(-) wall time: 13907.5 date: Sun Jul 24 14:48:02 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89605E-08
Largest S eigenvalue : 9.01574E-06
Time after variat. SCF: 13909.9
Time prior to 1st pass: 13909.9
Total DFT energy = -876.028298453127
One electron energy = -3701.378481639937
Coulomb energy = 1688.685391063556
Exchange-Corr. energy = -116.556515550832
Nuclear repulsion energy = 1253.221307674087
Numeric. integr. density = 125.999981738822
Total iterative time = 91.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000012 0.000009 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000021 -0.000051 0.000002
3 C -0.613661 7.171172 -0.000012 0.000015 0.000037 -0.000001
4 C 2.021932 7.027940 0.000202 -0.000025 -0.000000 -0.000000
5 C 3.218661 4.718551 0.000078 -0.000018 0.000037 0.000002
6 C 1.748806 2.510727 -0.000176 0.000121 -0.000138 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000077 0.000085 -0.000003
8 C -2.343094 0.139900 0.000080 0.000012 -0.000064 0.000003
9 O -4.656797 0.111619 0.000210 0.000081 -0.000006 0.000001
10 C -0.773408 -2.168000 0.000235 -0.000447 -0.000363 -0.000001
11 C 1.881999 -1.967092 -0.000141 -0.000220 0.001453 0.000002
12 O 3.056067 0.352549 -0.000409 -0.000133 0.000772 -0.000005
13 C 3.657272 -4.061129 -0.000246 -0.000717 -0.005540 -0.000000
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 13 xyz: 3(+) wall time: 14098.8 date: Sun Jul 24 14:51:13 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.91043E-08
Largest S eigenvalue : 9.05875E-06
Time after variat. SCF: 14101.1
Time prior to 1st pass: 14101.1
Total DFT energy = -876.028317183309
One electron energy = -3701.484963518732
Coulomb energy = 1688.740444250889
Exchange-Corr. energy = -116.556687272992
Nuclear repulsion energy = 1253.272889357527
Numeric. integr. density = 125.999981528439
Total iterative time = 59.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000004 0.000004 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000013 -0.000010 -0.000000
3 C -0.613661 7.171172 -0.000012 0.000022 0.000011 -0.000000
4 C 2.021932 7.027940 0.000202 -0.000038 0.000014 -0.000001
5 C 3.218661 4.718551 0.000078 -0.000013 0.000010 0.000009
6 C 1.748806 2.510727 -0.000176 0.000031 -0.000024 0.000030
7 C -0.909701 2.563871 -0.000213 -0.000062 0.000056 -0.000014
8 C -2.343094 0.139900 0.000080 -0.000044 -0.000034 0.000071
9 O -4.656797 0.111619 0.000210 0.000086 0.000006 -0.000017
10 C -0.773408 -2.168000 0.000235 -0.000090 0.000037 0.000047
11 C 1.881999 -1.967092 -0.000141 0.000043 -0.000026 -0.000740
12 O 3.056067 0.352549 -0.000409 0.000007 0.000011 0.000055
13 C 3.657272 -4.051129 0.009754 -0.000054 0.000003 0.001767
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 13 xyz: 3(-) wall time: 14254.4 date: Sun Jul 24 14:53:49 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.90877E-08
Largest S eigenvalue : 9.05893E-06
Time after variat. SCF: 14256.6
Time prior to 1st pass: 14256.7
Total DFT energy = -876.028317175368
One electron energy = -3701.484934759761
Coulomb energy = 1688.740422748068
Exchange-Corr. energy = -116.556686111553
Nuclear repulsion energy = 1253.272880947878
Numeric. integr. density = 125.999981527253
Total iterative time = 55.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000004 0.000004 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000013 -0.000009 0.000005
3 C -0.613661 7.171172 -0.000012 0.000022 0.000012 -0.000001
4 C 2.021932 7.027940 0.000202 -0.000038 0.000014 0.000000
5 C 3.218661 4.718551 0.000078 -0.000013 0.000010 -0.000005
6 C 1.748806 2.510727 -0.000176 0.000031 -0.000024 -0.000024
7 C -0.909701 2.563871 -0.000213 -0.000061 0.000056 0.000008
8 C -2.343094 0.139900 0.000080 -0.000044 -0.000034 -0.000065
9 O -4.656797 0.111619 0.000210 0.000086 0.000006 0.000019
10 C -0.773408 -2.168000 0.000235 -0.000090 0.000037 -0.000048
11 C 1.881999 -1.967092 -0.000141 0.000042 -0.000026 0.000744
12 O 3.056067 0.352549 -0.000409 0.000007 0.000010 -0.000065
13 C 3.657272 -4.051129 -0.010246 -0.000052 0.000004 -0.001768
14 O 6.027880 -3.743452 -0.000636 0.000000 0.000000 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 14 xyz: 1(+) wall time: 14404.5 date: Sun Jul 24 14:56:19 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89345E-08
Largest S eigenvalue : 9.03460E-06
Time after variat. SCF: 14406.7
Time prior to 1st pass: 14406.8
Total DFT energy = -876.028297147579
One electron energy = -3701.071667629005
Coulomb energy = 1688.524569883258
Exchange-Corr. energy = -116.552498784990
Nuclear repulsion energy = 1253.071299383158
Numeric. integr. density = 125.999982283360
Total iterative time = 90.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000012 0.000010 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000027 -0.000033 0.000002
3 C -0.613661 7.171172 -0.000012 0.000007 0.000021 -0.000000
4 C 2.021932 7.027940 0.000202 -0.000004 0.000006 -0.000001
5 C 3.218661 4.718551 0.000078 -0.000021 0.000018 0.000002
6 C 1.748806 2.510727 -0.000176 0.000057 -0.000056 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000057 0.000044 -0.000003
8 C -2.343094 0.139900 0.000080 0.000000 -0.000096 0.000003
9 O -4.656797 0.111619 0.000210 0.000043 0.000033 0.000001
10 C -0.773408 -2.168000 0.000235 -0.000051 0.000097 -0.000001
11 C 1.881999 -1.967092 -0.000141 -0.000697 0.000223 0.000002
12 O 3.056067 0.352549 -0.000409 0.000032 0.000030 -0.000005
13 C 3.657272 -4.051129 -0.000246 -0.004566 -0.000504 0.000000
14 O 6.037880 -3.743452 -0.000636 0.005730 0.000671 -0.000001
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 14 xyz: 1(-) wall time: 14587.1 date: Sun Jul 24 14:59:21 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89102E-08
Largest S eigenvalue : 9.06896E-06
Time after variat. SCF: 14589.3
Time prior to 1st pass: 14589.4
Total DFT energy = -876.028297008734
One electron energy = -3701.900269412077
Coulomb energy = 1688.956605399863
Exchange-Corr. energy = -116.560936989891
Nuclear repulsion energy = 1253.476303993371
Numeric. integr. density = 125.999980608257
Total iterative time = 94.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000002 0.000004 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000003 -0.000011 0.000002
3 C -0.613661 7.171172 -0.000012 0.000030 0.000006 -0.000000
4 C 2.021932 7.027940 0.000202 -0.000041 0.000004 -0.000000
5 C 3.218661 4.718551 0.000078 -0.000012 -0.000018 0.000002
6 C 1.748806 2.510727 -0.000176 -0.000011 -0.000003 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000030 0.000039 -0.000003
8 C -2.343094 0.139900 0.000080 -0.000035 0.000015 0.000003
9 O -4.656797 0.111619 0.000210 0.000087 -0.000017 0.000001
10 C -0.773408 -2.168000 0.000235 -0.000058 0.000037 -0.000001
11 C 1.881999 -1.967092 -0.000141 0.000776 -0.000251 0.000002
12 O 3.056067 0.352549 -0.000409 -0.000042 -0.000037 -0.000005
13 C 3.657272 -4.051129 -0.000246 0.004692 0.000577 -0.000001
14 O 6.017880 -3.743452 -0.000636 -0.005860 -0.000683 0.000001
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 14 xyz: 2(+) wall time: 14775.7 date: Sun Jul 24 15:02:30 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89123E-08
Largest S eigenvalue : 9.04963E-06
Time after variat. SCF: 14778.1
Time prior to 1st pass: 14778.1
Total DFT energy = -876.028321282887
One electron energy = -3701.546105656897
Coulomb energy = 1688.770216512419
Exchange-Corr. energy = -116.556067153297
Nuclear repulsion energy = 1253.303635014888
Numeric. integr. density = 125.999980521371
Total iterative time = 86.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000004 0.000007 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000014 -0.000029 0.000002
3 C -0.613661 7.171172 -0.000012 0.000016 0.000021 -0.000000
4 C 2.021932 7.027940 0.000202 -0.000018 0.000004 -0.000000
5 C 3.218661 4.718551 0.000078 -0.000019 0.000008 0.000002
6 C 1.748806 2.510727 -0.000176 0.000056 -0.000027 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000050 0.000042 -0.000003
8 C -2.343094 0.139900 0.000080 -0.000008 -0.000048 0.000003
9 O -4.656797 0.111619 0.000210 0.000074 0.000007 0.000001
10 C -0.773408 -2.168000 0.000235 -0.000120 -0.000044 -0.000001
11 C 1.881999 -1.967092 -0.000141 0.000378 0.000010 0.000002
12 O 3.056067 0.352549 -0.000409 0.000041 0.000096 -0.000005
13 C 3.657272 -4.051129 -0.000246 -0.000566 -0.000914 -0.000000
14 O 6.027880 -3.733452 -0.000636 0.000718 0.000914 -0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 14 xyz: 2(-) wall time: 14956.7 date: Sun Jul 24 15:05:31 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89323E-08
Largest S eigenvalue : 9.05404E-06
Time after variat. SCF: 14959.0
Time prior to 1st pass: 14959.0
Total DFT energy = -876.028321731042
One electron energy = -3701.423270534613
Coulomb energy = 1688.709490468283
Exchange-Corr. energy = -116.557300527006
Nuclear repulsion energy = 1253.242758862293
Numeric. integr. density = 125.999982504884
Total iterative time = 99.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000011 0.000008 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000016 -0.000015 0.000002
3 C -0.613661 7.171172 -0.000012 0.000020 0.000006 -0.000000
4 C 2.021932 7.027940 0.000202 -0.000025 0.000005 -0.000001
5 C 3.218661 4.718551 0.000078 -0.000015 -0.000009 0.000002
6 C 1.748806 2.510727 -0.000176 -0.000011 -0.000030 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000035 0.000038 -0.000003
8 C -2.343094 0.139900 0.000080 -0.000021 -0.000033 0.000003
9 O -4.656797 0.111619 0.000210 0.000052 0.000010 0.000001
10 C -0.773408 -2.168000 0.000235 0.000014 0.000183 -0.000001
11 C 1.881999 -1.967092 -0.000141 -0.000311 -0.000032 0.000002
12 O 3.056067 0.352549 -0.000409 -0.000051 -0.000105 -0.000005
13 C 3.657272 -4.051129 -0.000246 0.000493 0.000956 -0.000001
14 O 6.027880 -3.753452 -0.000636 -0.000639 -0.000892 0.000000
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 14 xyz: 3(+) wall time: 15148.0 date: Sun Jul 24 15:08:42 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89229E-08
Largest S eigenvalue : 9.05223E-06
Time after variat. SCF: 15150.4
Time prior to 1st pass: 15150.5
Total DFT energy = -876.028324456498
One electron energy = -3701.485315359791
Coulomb energy = 1688.740610746099
Exchange-Corr. energy = -116.556696040829
Nuclear repulsion energy = 1253.273076198022
Numeric. integr. density = 125.999981512031
Total iterative time = 55.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000005 0.000004 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000012 -0.000011 0.000002
3 C -0.613661 7.171172 -0.000012 0.000021 0.000012 -0.000001
4 C 2.021932 7.027940 0.000202 -0.000036 0.000013 0.000001
5 C 3.218661 4.718551 0.000078 -0.000013 0.000008 0.000005
6 C 1.748806 2.510727 -0.000176 0.000030 -0.000025 0.000000
7 C -0.909701 2.563871 -0.000213 -0.000059 0.000054 -0.000002
8 C -2.343094 0.139900 0.000080 -0.000040 -0.000035 -0.000005
9 O -4.656797 0.111619 0.000210 0.000083 0.000006 0.000003
10 C -0.773408 -2.168000 0.000235 -0.000087 0.000041 0.000025
11 C 1.881999 -1.967092 -0.000141 0.000041 -0.000026 0.000189
12 O 3.056067 0.352549 -0.000409 0.000005 0.000009 -0.000039
13 C 3.657272 -4.051129 -0.000246 -0.000056 0.000005 -0.000642
14 O 6.027880 -3.743452 0.009364 0.000072 0.000012 0.000304
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 14 xyz: 3(-) wall time: 15295.5 date: Sun Jul 24 15:11:10 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89223E-08
Largest S eigenvalue : 9.05218E-06
Time after variat. SCF: 15297.8
Time prior to 1st pass: 15297.9
Total DFT energy = -876.028324455675
One electron energy = -3701.485197034382
Coulomb energy = 1688.740552856001
Exchange-Corr. energy = -116.556695675735
Nuclear repulsion energy = 1253.273015398440
Numeric. integr. density = 125.999981514421
Total iterative time = 47.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000005 0.000004 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000012 -0.000011 0.000002
3 C -0.613661 7.171172 -0.000012 0.000021 0.000012 -0.000000
4 C 2.021932 7.027940 0.000202 -0.000036 0.000012 -0.000002
5 C 3.218661 4.718551 0.000078 -0.000013 0.000008 -0.000000
6 C 1.748806 2.510727 -0.000176 0.000030 -0.000025 0.000006
7 C -0.909701 2.563871 -0.000213 -0.000059 0.000054 -0.000004
8 C -2.343094 0.139900 0.000080 -0.000040 -0.000035 0.000011
9 O -4.656797 0.111619 0.000210 0.000083 0.000006 -0.000001
10 C -0.773408 -2.168000 0.000235 -0.000087 0.000041 -0.000027
11 C 1.881999 -1.967092 -0.000141 0.000041 -0.000026 -0.000185
12 O 3.056067 0.352549 -0.000409 0.000005 0.000009 0.000030
13 C 3.657272 -4.051129 -0.000246 -0.000058 0.000004 0.000641
14 O 6.027880 -3.743452 -0.010636 0.000074 0.000012 -0.000304
15 C 2.411674 -6.439820 0.000158 0.000000 0.000000 0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 15 xyz: 1(+) wall time: 15441.5 date: Sun Jul 24 15:13:36 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89153E-08
Largest S eigenvalue : 9.00630E-06
Time after variat. SCF: 15443.7
Time prior to 1st pass: 15443.8
Total DFT energy = -876.028289838948
One electron energy = -3701.381593167221
Coulomb energy = 1688.687386448571
Exchange-Corr. energy = -116.556602458370
Nuclear repulsion energy = 1253.222519338072
Numeric. integr. density = 125.999982398169
Total iterative time = 58.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000012 0.000006 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000031 -0.000038 0.000002
3 C -0.613661 7.171172 -0.000012 0.000008 0.000019 -0.000001
4 C 2.021932 7.027940 0.000202 -0.000017 0.000002 -0.000000
5 C 3.218661 4.718551 0.000078 -0.000025 0.000026 0.000002
6 C 1.748806 2.510727 -0.000176 0.000055 -0.000077 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000065 0.000053 -0.000003
8 C -2.343094 0.139900 0.000080 -0.000052 -0.000043 0.000003
9 O -4.656797 0.111619 0.000210 0.000107 0.000005 0.000001
10 C -0.773408 -2.168000 0.000235 -0.000278 -0.000217 -0.000001
11 C 1.881999 -1.967092 -0.000141 0.000462 -0.000164 0.000002
12 O 3.056067 0.352549 -0.000409 -0.000027 0.000205 -0.000005
13 C 3.657272 -4.051129 -0.000246 -0.001457 -0.000144 -0.000000
14 O 6.027880 -3.743452 -0.000636 -0.000407 -0.000574 0.000000
15 C 2.421674 -6.439820 0.000158 0.006855 -0.000453 -0.000001
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 15 xyz: 1(-) wall time: 15598.1 date: Sun Jul 24 15:16:12 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89287E-08
Largest S eigenvalue : 9.09444E-06
Time after variat. SCF: 15600.3
Time prior to 1st pass: 15600.3
Total DFT energy = -876.028288309563
One electron energy = -3701.590310044285
Coulomb energy = 1688.794237190637
Exchange-Corr. energy = -116.556800781643
Nuclear repulsion energy = 1253.324585325728
Numeric. integr. density = 125.999980645152
Total iterative time = 59.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000000 0.000005 -0.000008
2 C -2.063207 4.978955 -0.000244 -0.000004 0.000002 0.000002
3 C -0.613661 7.171172 -0.000012 0.000031 0.000006 -0.000000
4 C 2.021932 7.027940 0.000202 -0.000037 0.000011 -0.000000
5 C 3.218661 4.718551 0.000078 -0.000005 -0.000019 0.000002
6 C 1.748806 2.510727 -0.000176 -0.000001 0.000021 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000033 0.000039 -0.000003
8 C -2.343094 0.139900 0.000080 0.000003 -0.000035 0.000003
9 O -4.656797 0.111619 0.000210 0.000032 0.000011 0.000001
10 C -0.773408 -2.168000 0.000235 0.000146 0.000341 -0.000001
11 C 1.881999 -1.967092 -0.000141 -0.000389 0.000138 0.000002
12 O 3.056067 0.352549 -0.000409 0.000025 -0.000204 -0.000005
13 C 3.657272 -4.051129 -0.000246 0.001380 0.000154 -0.000000
14 O 6.027880 -3.743452 -0.000636 0.000497 0.000590 -0.000000
15 C 2.401674 -6.439820 0.000158 -0.007080 0.000333 0.000001
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 15 xyz: 2(+) wall time: 15749.6 date: Sun Jul 24 15:18:44 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89762E-08
Largest S eigenvalue : 8.99345E-06
Time after variat. SCF: 15751.8
Time prior to 1st pass: 15751.9
Total DFT energy = -876.028294195694
One electron energy = -3701.712489768813
Coulomb energy = 1688.853456316119
Exchange-Corr. energy = -116.557351622671
Nuclear repulsion energy = 1253.388090879672
Numeric. integr. density = 125.999981979208
Total iterative time = 87.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000012 0.000008 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000021 -0.000023 0.000002
3 C -0.613661 7.171172 -0.000012 0.000002 0.000020 -0.000001
4 C 2.021932 7.027940 0.000202 -0.000004 -0.000007 -0.000001
5 C 3.218661 4.718551 0.000078 -0.000015 0.000015 0.000002
6 C 1.748806 2.510727 -0.000176 0.000064 -0.000095 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000065 0.000031 -0.000003
8 C -2.343094 0.139900 0.000080 -0.000025 -0.000004 0.000003
9 O -4.656797 0.111619 0.000210 0.000074 0.000002 0.000001
10 C -0.773408 -2.168000 0.000235 -0.000131 -0.000122 -0.000001
11 C 1.881999 -1.967092 -0.000141 0.000110 -0.000431 0.000002
12 O 3.056067 0.352549 -0.000409 0.000038 0.000073 -0.000005
13 C 3.657272 -4.051129 -0.000246 -0.000578 -0.002427 -0.000000
14 O 6.027880 -3.743452 -0.000636 -0.000348 -0.000017 0.000000
15 C 2.411674 -6.429820 0.000158 -0.000427 0.006359 -0.000000
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 15 xyz: 2(-) wall time: 15933.9 date: Sun Jul 24 15:21:48 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.88688E-08
Largest S eigenvalue : 9.10729E-06
Time after variat. SCF: 15936.1
Time prior to 1st pass: 15936.2
Total DFT energy = -876.028293970251
One electron energy = -3701.258099470832
Coulomb energy = 1688.626971284785
Exchange-Corr. energy = -116.556038356325
Nuclear repulsion energy = 1253.158872572121
Numeric. integr. density = 125.999980998740
Total iterative time = 98.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000005 0.000007 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000009 -0.000019 0.000002
3 C -0.613661 7.171172 -0.000012 0.000036 0.000007 -0.000000
4 C 2.021932 7.027940 0.000202 -0.000040 0.000014 -0.000000
5 C 3.218661 4.718551 0.000078 -0.000018 -0.000015 0.000002
6 C 1.748806 2.510727 -0.000176 -0.000016 0.000035 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000022 0.000050 -0.000003
8 C -2.343094 0.139900 0.000080 -0.000007 -0.000077 0.000003
9 O -4.656797 0.111619 0.000210 0.000054 0.000015 0.000001
10 C -0.773408 -2.168000 0.000235 0.000022 0.000261 -0.000001
11 C 1.881999 -1.967092 -0.000141 -0.000037 0.000404 0.000002
12 O 3.056067 0.352549 -0.000409 -0.000049 -0.000079 -0.000005
13 C 3.657272 -4.051129 -0.000246 0.000473 0.002409 -0.000001
14 O 6.027880 -3.743452 -0.000636 0.000417 0.000033 -0.000000
15 C 2.411674 -6.449820 0.000158 0.000424 -0.006424 0.000001
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 15 xyz: 3(+) wall time: 16124.2 date: Sun Jul 24 15:24:59 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89594E-08
Largest S eigenvalue : 9.05539E-06
Time after variat. SCF: 16126.5
Time prior to 1st pass: 16126.5
Total DFT energy = -876.028320655981
One electron energy = -3701.485201072003
Coulomb energy = 1688.740543826360
Exchange-Corr. energy = -116.556672021016
Nuclear repulsion energy = 1253.273008610678
Numeric. integr. density = 125.999981514264
Total iterative time = 55.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000006 0.000005 -0.000007
2 C -2.063207 4.978955 -0.000244 0.000013 -0.000014 -0.000000
3 C -0.613661 7.171172 -0.000012 0.000020 0.000012 0.000002
4 C 2.021932 7.027940 0.000202 -0.000030 0.000009 -0.000003
5 C 3.218661 4.718551 0.000078 -0.000014 0.000005 -0.000001
6 C 1.748806 2.510727 -0.000176 0.000028 -0.000027 0.000013
7 C -0.909701 2.563871 -0.000213 -0.000053 0.000049 -0.000002
8 C -2.343094 0.139900 0.000080 -0.000031 -0.000038 -0.000005
9 O -4.656797 0.111619 0.000210 0.000075 0.000007 0.000002
10 C -0.773408 -2.168000 0.000235 -0.000076 0.000053 0.000008
11 C 1.881999 -1.967092 -0.000141 0.000040 -0.000019 -0.000005
12 O 3.056067 0.352549 -0.000409 0.000002 0.000003 0.000041
13 C 3.657272 -4.051129 -0.000246 -0.000037 0.000016 -0.000668
14 O 6.027880 -3.743452 -0.000636 0.000053 0.000010 0.000177
15 C 2.411674 -6.439820 0.010158 -0.000063 -0.000047 0.001076
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 15 xyz: 3(-) wall time: 16273.1 date: Sun Jul 24 15:27:27 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89657E-08
Largest S eigenvalue : 9.05536E-06
Time after variat. SCF: 16275.5
Time prior to 1st pass: 16275.5
Total DFT energy = -876.028320661546
One electron energy = -3701.485191333107
Coulomb energy = 1688.740531782998
Exchange-Corr. energy = -116.556673226451
Nuclear repulsion energy = 1253.273012115013
Numeric. integr. density = 125.999981515172
Total iterative time = 55.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000006 0.000005 -0.000009
2 C -2.063207 4.978955 -0.000244 0.000013 -0.000014 0.000004
3 C -0.613661 7.171172 -0.000012 0.000020 0.000012 -0.000002
4 C 2.021932 7.027940 0.000202 -0.000030 0.000009 0.000002
5 C 3.218661 4.718551 0.000078 -0.000014 0.000005 0.000005
6 C 1.748806 2.510727 -0.000176 0.000028 -0.000027 -0.000007
7 C -0.909701 2.563871 -0.000213 -0.000053 0.000049 -0.000005
8 C -2.343094 0.139900 0.000080 -0.000030 -0.000038 0.000011
9 O -4.656797 0.111619 0.000210 0.000076 0.000007 -0.000001
10 C -0.773408 -2.168000 0.000235 -0.000076 0.000053 -0.000009
11 C 1.881999 -1.967092 -0.000141 0.000039 -0.000019 0.000010
12 O 3.056067 0.352549 -0.000409 0.000002 0.000003 -0.000051
13 C 3.657272 -4.051129 -0.000246 -0.000039 0.000016 0.000667
14 O 6.027880 -3.743452 -0.000636 0.000054 0.000009 -0.000177
15 C 2.411674 -6.439820 -0.009842 -0.000061 -0.000046 -0.001075
16 C -0.206649 -6.691066 0.000580 0.000000 0.000000 0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 16 xyz: 1(+) wall time: 16426.7 date: Sun Jul 24 15:30:01 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89864E-08
Largest S eigenvalue : 9.01802E-06
Time after variat. SCF: 16428.9
Time prior to 1st pass: 16429.0
Total DFT energy = -876.028288913538
One electron energy = -3701.520527136666
Coulomb energy = 1688.759298878766
Exchange-Corr. energy = -116.556786527012
Nuclear repulsion energy = 1253.289725871374
Numeric. integr. density = 125.999982476523
Total iterative time = 54.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 0.000000 0.000011 -0.000008
2 C -2.063207 4.978955 -0.000244 -0.000001 -0.000034 0.000002
3 C -0.613661 7.171172 -0.000012 0.000049 0.000010 -0.000000
4 C 2.021932 7.027940 0.000202 -0.000049 0.000020 -0.000001
5 C 3.218661 4.718551 0.000078 -0.000017 -0.000032 0.000002
6 C 1.748806 2.510727 -0.000176 -0.000046 0.000072 0.000003
7 C -0.909701 2.563871 -0.000213 0.000014 0.000049 -0.000003
8 C -2.343094 0.139900 0.000080 0.000001 -0.000138 0.000003
9 O -4.656797 0.111619 0.000210 0.000014 0.000035 0.000001
10 C -0.773408 -2.168000 0.000235 0.000318 0.000471 -0.000001
11 C 1.881999 -1.967092 -0.000141 -0.000204 0.000090 0.000002
12 O 3.056067 0.352549 -0.000409 -0.000021 -0.000159 -0.000005
13 C 3.657272 -4.051129 -0.000246 -0.000194 -0.000631 -0.000000
14 O 6.027880 -3.743452 -0.000636 0.000041 0.000101 -0.000000
15 C 2.411674 -6.439820 0.000158 -0.003401 0.000036 0.000001
16 C -0.196649 -6.691066 0.000580 0.006951 0.000051 -0.000002
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 16 xyz: 1(-) wall time: 16577.8 date: Sun Jul 24 15:32:32 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.88582E-08
Largest S eigenvalue : 9.08357E-06
Time after variat. SCF: 16580.0
Time prior to 1st pass: 16580.0
Total DFT energy = -876.028289359218
One electron energy = -3701.451406516613
Coulomb energy = 1688.722298115420
Exchange-Corr. energy = -116.556620758550
Nuclear repulsion energy = 1253.257439800525
Numeric. integr. density = 125.999980589819
Total iterative time = 55.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000013 0.000002 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000027 -0.000003 0.000002
3 C -0.613661 7.171172 -0.000012 -0.000011 0.000017 -0.000001
4 C 2.021932 7.027940 0.000202 -0.000003 -0.000006 -0.000000
5 C 3.218661 4.718551 0.000078 -0.000013 0.000039 0.000002
6 C 1.748806 2.510727 -0.000176 0.000097 -0.000131 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000112 0.000040 -0.000003
8 C -2.343094 0.139900 0.000080 -0.000048 0.000058 0.000003
9 O -4.656797 0.111619 0.000210 0.000128 -0.000019 0.000001
10 C -0.773408 -2.168000 0.000235 -0.000446 -0.000342 -0.000001
11 C 1.881999 -1.967092 -0.000141 0.000273 -0.000117 0.000002
12 O 3.056067 0.352549 -0.000409 0.000019 0.000159 -0.000005
13 C 3.657272 -4.051129 -0.000246 0.000121 0.000660 -0.000001
14 O 6.027880 -3.743452 -0.000636 0.000049 -0.000081 -0.000000
15 C 2.411674 -6.439820 0.000158 0.003172 -0.000138 -0.000000
16 C -0.216649 -6.691066 0.000580 -0.006793 -0.000108 -0.000000
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 16 xyz: 2(+) wall time: 16723.7 date: Sun Jul 24 15:34:58 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.88840E-08
Largest S eigenvalue : 9.03912E-06
Time after variat. SCF: 16726.0
Time prior to 1st pass: 16726.0
Total DFT energy = -876.028292068744
One electron energy = -3701.733244913430
Coulomb energy = 1688.864548684874
Exchange-Corr. energy = -116.557655258208
Nuclear repulsion energy = 1253.398059418019
Numeric. integr. density = 125.999981339442
Total iterative time = 94.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000009 0.000006 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000017 -0.000035 0.000002
3 C -0.613661 7.171172 -0.000012 0.000014 0.000020 -0.000000
4 C 2.021932 7.027940 0.000202 -0.000021 0.000002 -0.000001
5 C 3.218661 4.718551 0.000078 -0.000017 0.000010 0.000002
6 C 1.748806 2.510727 -0.000176 0.000049 -0.000055 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000056 0.000047 -0.000003
8 C -2.343094 0.139900 0.000080 -0.000083 -0.000058 0.000003
9 O -4.656797 0.111619 0.000210 0.000080 0.000012 0.000001
10 C -0.773408 -2.168000 0.000235 -0.000116 -0.000471 -0.000001
11 C 1.881999 -1.967092 -0.000141 0.000289 -0.000189 0.000002
12 O 3.056067 0.352549 -0.000409 -0.000015 0.000045 -0.000005
13 C 3.657272 -4.051129 -0.000246 -0.000414 0.000312 -0.000000
14 O 6.027880 -3.743452 -0.000636 0.000052 -0.000088 -0.000000
15 C 2.411674 -6.439820 0.000158 -0.000521 -0.001266 0.000000
16 C -0.206649 -6.681066 0.000580 0.000093 0.006811 -0.000002
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 16 xyz: 2(-) wall time: 16910.0 date: Sun Jul 24 15:38:04 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89631E-08
Largest S eigenvalue : 9.06276E-06
Time after variat. SCF: 16912.3
Time prior to 1st pass: 16912.3
Total DFT energy = -876.028291212374
One electron energy = -3701.236922338900
Coulomb energy = 1688.615511095335
Exchange-Corr. energy = -116.555743326603
Nuclear repulsion energy = 1253.148863357793
Numeric. integr. density = 125.999981680136
Total iterative time = 87.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000007 0.000007 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000014 -0.000010 0.000002
3 C -0.613661 7.171172 -0.000012 0.000022 0.000006 -0.000001
4 C 2.021932 7.027940 0.000202 -0.000020 0.000006 -0.000001
5 C 3.218661 4.718551 0.000078 -0.000015 -0.000009 0.000002
6 C 1.748806 2.510727 -0.000176 -0.000003 -0.000004 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000029 0.000033 -0.000003
8 C -2.343094 0.139900 0.000080 0.000052 -0.000022 0.000003
9 O -4.656797 0.111619 0.000210 0.000047 0.000004 0.000001
10 C -0.773408 -2.168000 0.000235 0.000008 0.000605 -0.000001
11 C 1.881999 -1.967092 -0.000141 -0.000219 0.000164 0.000002
12 O 3.056067 0.352549 -0.000409 0.000003 -0.000054 -0.000005
13 C 3.657272 -4.051129 -0.000246 0.000346 -0.000265 -0.000000
14 O 6.027880 -3.743452 -0.000636 0.000021 0.000105 -0.000000
15 C 2.411674 -6.439820 0.000158 0.000426 0.001187 0.000000
16 C -0.206649 -6.701066 0.000580 -0.000141 -0.006943 -0.000001
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 16 xyz: 3(+) wall time: 17089.6 date: Sun Jul 24 15:41:04 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.90376E-08
Largest S eigenvalue : 9.05434E-06
Time after variat. SCF: 17091.8
Time prior to 1st pass: 17091.8
Total DFT energy = -876.028320210805
One electron energy = -3701.485159940984
Coulomb energy = 1688.740525624425
Exchange-Corr. energy = -116.556674124532
Nuclear repulsion energy = 1253.272988230286
Numeric. integr. density = 125.999981507061
Total iterative time = 55.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000005 0.000005 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000013 -0.000015 -0.000000
3 C -0.613661 7.171172 -0.000012 0.000020 0.000012 -0.000003
4 C 2.021932 7.027940 0.000202 -0.000030 0.000009 0.000001
5 C 3.218661 4.718551 0.000078 -0.000014 0.000005 0.000002
6 C 1.748806 2.510727 -0.000176 0.000027 -0.000027 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000053 0.000048 -0.000007
8 C -2.343094 0.139900 0.000080 -0.000030 -0.000037 0.000041
9 O -4.656797 0.111619 0.000210 0.000075 0.000007 -0.000002
10 C -0.773408 -2.168000 0.000235 -0.000074 0.000053 0.000089
11 C 1.881999 -1.967092 -0.000141 0.000038 -0.000017 0.000016
12 O 3.056067 0.352549 -0.000409 0.000001 0.000003 -0.000013
13 C 3.657272 -4.051129 -0.000246 -0.000037 0.000013 0.000004
14 O 6.027880 -3.743452 -0.000636 0.000051 0.000010 0.000049
15 C 2.411674 -6.439820 0.000158 -0.000056 -0.000050 -0.000481
16 C -0.206649 -6.691066 0.010580 0.000032 -0.000042 0.001163
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 16 xyz: 3(-) wall time: 17241.1 date: Sun Jul 24 15:43:35 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.90269E-08
Largest S eigenvalue : 9.05429E-06
Time after variat. SCF: 17243.3
Time prior to 1st pass: 17243.4
Total DFT energy = -876.028320185523
One electron energy = -3701.485160089282
Coulomb energy = 1688.740497552591
Exchange-Corr. energy = -116.556669811861
Nuclear repulsion energy = 1253.273012163029
Numeric. integr. density = 125.999981503191
Total iterative time = 52.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000005 0.000005 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000013 -0.000015 0.000005
3 C -0.613661 7.171172 -0.000012 0.000020 0.000012 0.000002
4 C 2.021932 7.027940 0.000202 -0.000030 0.000009 -0.000003
5 C 3.218661 4.718551 0.000078 -0.000015 0.000005 0.000002
6 C 1.748806 2.510727 -0.000176 0.000027 -0.000027 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000053 0.000048 0.000001
8 C -2.343094 0.139900 0.000080 -0.000030 -0.000037 -0.000035
9 O -4.656797 0.111619 0.000210 0.000076 0.000007 0.000003
10 C -0.773408 -2.168000 0.000235 -0.000074 0.000054 -0.000091
11 C 1.881999 -1.967092 -0.000141 0.000037 -0.000017 -0.000012
12 O 3.056067 0.352549 -0.000409 0.000001 0.000003 0.000003
13 C 3.657272 -4.051129 -0.000246 -0.000037 0.000013 -0.000004
14 O 6.027880 -3.743452 -0.000636 0.000051 0.000010 -0.000049
15 C 2.411674 -6.439820 0.000158 -0.000057 -0.000050 0.000482
16 C -0.206649 -6.691066 -0.009420 0.000033 -0.000041 -0.001165
17 C -1.819867 -4.629075 0.000684 0.000000 0.000000 0.000000
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 17 xyz: 1(+) wall time: 17388.3 date: Sun Jul 24 15:46:03 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.87640E-08
Largest S eigenvalue : 9.04865E-06
Time after variat. SCF: 17390.6
Time prior to 1st pass: 17390.6
Total DFT energy = -876.028293592374
One electron energy = -3701.550565247564
Coulomb energy = 1688.773448549539
Exchange-Corr. energy = -116.557191607060
Nuclear repulsion energy = 1253.306014712711
Numeric. integr. density = 125.999982893019
Total iterative time = 87.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000023 0.000012 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000050 -0.000034 0.000002
3 C -0.613661 7.171172 -0.000012 0.000012 0.000026 -0.000000
4 C 2.021932 7.027940 0.000202 -0.000023 0.000004 -0.000001
5 C 3.218661 4.718551 0.000078 -0.000014 0.000009 0.000002
6 C 1.748806 2.510727 -0.000176 0.000027 -0.000054 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000096 0.000123 -0.000003
8 C -2.343094 0.139900 0.000080 0.000309 0.000023 0.000003
9 O -4.656797 0.111619 0.000210 -0.000064 -0.000036 0.000001
10 C -0.773408 -2.168000 0.000235 -0.001495 -0.000605 -0.000001
11 C 1.881999 -1.967092 -0.000141 -0.000033 -0.000452 0.000002
12 O 3.056067 0.352549 -0.000409 -0.000063 0.000040 -0.000005
13 C 3.657272 -4.051129 -0.000246 -0.000080 0.000165 -0.000000
14 O 6.027880 -3.743452 -0.000636 0.000086 -0.000018 -0.000000
15 C 2.411674 -6.439820 0.000158 -0.000460 0.000190 0.000000
16 C -0.206649 -6.691066 0.000580 -0.001850 0.001274 -0.000001
17 C -1.809867 -4.629075 0.000684 0.006392 -0.000083 0.000001
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 17 xyz: 1(-) wall time: 17572.2 date: Sun Jul 24 15:49:07 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.90813E-08
Largest S eigenvalue : 9.05432E-06
Time after variat. SCF: 17574.4
Time prior to 1st pass: 17574.4
Total DFT energy = -876.028294780622
One electron energy = -3701.420381890847
Coulomb energy = 1688.707055430046
Exchange-Corr. energy = -116.556198148094
Nuclear repulsion energy = 1253.241229828272
Numeric. integr. density = 125.999980103980
Total iterative time = 94.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 0.000009 0.000003 -0.000008
2 C -2.063207 4.978955 -0.000244 -0.000020 -0.000009 0.000002
3 C -0.613661 7.171172 -0.000012 0.000024 -0.000000 -0.000000
4 C 2.021932 7.027940 0.000202 -0.000020 0.000005 -0.000001
5 C 3.218661 4.718551 0.000078 -0.000019 -0.000010 0.000002
6 C 1.748806 2.510727 -0.000176 0.000019 -0.000005 0.000003
7 C -0.909701 2.563871 -0.000213 0.000010 -0.000043 -0.000003
8 C -2.343094 0.139900 0.000080 -0.000341 -0.000103 0.000003
9 O -4.656797 0.111619 0.000210 0.000192 0.000052 0.000001
10 C -0.773408 -2.168000 0.000235 0.001393 0.000731 -0.000001
11 C 1.881999 -1.967092 -0.000141 0.000098 0.000430 0.000002
12 O 3.056067 0.352549 -0.000409 0.000051 -0.000049 -0.000005
13 C 3.657272 -4.051129 -0.000246 0.000017 -0.000120 -0.000000
14 O 6.027880 -3.743452 -0.000636 -0.000016 0.000036 -0.000000
15 C 2.411674 -6.439820 0.000158 0.000349 -0.000273 0.000000
16 C -0.206649 -6.691066 0.000580 0.001889 -0.001337 -0.000001
17 C -1.829867 -4.629075 0.000684 -0.006324 0.000080 0.000003
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 17 xyz: 2(+) wall time: 17762.1 date: Sun Jul 24 15:52:17 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.85362E-08
Largest S eigenvalue : 9.05452E-06
Time after variat. SCF: 17764.5
Time prior to 1st pass: 17764.5
Total DFT energy = -876.028292427281
One electron energy = -3701.606105461254
Coulomb energy = 1688.801489087193
Exchange-Corr. energy = -116.556556719352
Nuclear repulsion energy = 1253.332880666133
Numeric. integr. density = 125.999982206586
Total iterative time = 110.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000005 0.000014 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000000 -0.000052 0.000002
3 C -0.613661 7.171172 -0.000012 0.000064 0.000013 -0.000000
4 C 2.021932 7.027940 0.000202 -0.000054 0.000020 -0.000001
5 C 3.218661 4.718551 0.000078 -0.000016 -0.000040 0.000002
6 C 1.748806 2.510727 -0.000176 -0.000080 0.000062 0.000003
7 C -0.909701 2.563871 -0.000213 0.000057 0.000077 -0.000003
8 C -2.343094 0.139900 0.000080 0.000025 -0.000509 0.000003
9 O -4.656797 0.111619 0.000210 -0.000055 0.000065 0.000001
10 C -0.773408 -2.168000 0.000235 -0.000343 -0.002363 -0.000001
11 C 1.881999 -1.967092 -0.000141 -0.000613 0.000201 0.000002
12 O 3.056067 0.352549 -0.000409 0.000060 -0.000142 -0.000005
13 C 3.657272 -4.051129 -0.000246 0.000051 -0.000572 -0.000000
14 O 6.027880 -3.743452 -0.000636 0.000033 0.000122 -0.000000
15 C 2.411674 -6.439820 0.000158 0.000609 0.000308 0.000000
16 C -0.206649 -6.691066 0.000580 0.000534 -0.002585 -0.000001
17 C -1.819867 -4.619075 0.000684 0.000043 0.006684 0.000001
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 17 xyz: 2(-) wall time: 17964.9 date: Sun Jul 24 15:55:39 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.93054E-08
Largest S eigenvalue : 9.04870E-06
Time after variat. SCF: 17967.2
Time prior to 1st pass: 17967.2
Total DFT energy = -876.028293230658
One electron energy = -3701.364312323718
Coulomb energy = 1688.678731139423
Exchange-Corr. energy = -116.556872239569
Nuclear repulsion energy = 1253.214160193206
Numeric. integr. density = 125.999980857768
Total iterative time = 116.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000009 0.000001 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000031 0.000007 0.000002
3 C -0.613661 7.171172 -0.000012 -0.000027 0.000013 -0.000000
4 C 2.021932 7.027940 0.000202 0.000011 -0.000011 -0.000000
5 C 3.218661 4.718551 0.000078 -0.000018 0.000040 0.000002
6 C 1.748806 2.510727 -0.000176 0.000123 -0.000121 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000140 0.000003 -0.000003
8 C -2.343094 0.139900 0.000080 -0.000051 0.000416 0.000003
9 O -4.656797 0.111619 0.000210 0.000180 -0.000046 0.000001
10 C -0.773408 -2.168000 0.000235 0.000204 0.002424 -0.000001
11 C 1.881999 -1.967092 -0.000141 0.000677 -0.000225 0.000002
12 O 3.056067 0.352549 -0.000409 -0.000070 0.000133 -0.000005
13 C 3.657272 -4.051129 -0.000246 -0.000119 0.000618 -0.000000
14 O 6.027880 -3.743452 -0.000636 0.000042 -0.000105 -0.000000
15 C 2.411674 -6.439820 0.000158 -0.000714 -0.000390 0.000000
16 C -0.206649 -6.691066 0.000580 -0.000529 0.002541 -0.000001
17 C -1.819867 -4.639075 0.000684 0.000195 -0.006610 0.000003
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 17 xyz: 3(+) wall time: 18177.7 date: Sun Jul 24 15:59:12 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.94250E-08
Largest S eigenvalue : 9.05230E-06
Time after variat. SCF: 18180.1
Time prior to 1st pass: 18180.1
Total DFT energy = -876.028319718415
One electron energy = -3701.484937026273
Coulomb energy = 1688.740407508360
Exchange-Corr. energy = -116.556679740767
Nuclear repulsion energy = 1253.272889540264
Numeric. integr. density = 125.999981503350
Total iterative time = 59.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000005 0.000005 -0.000007
2 C -2.063207 4.978955 -0.000244 0.000012 -0.000012 -0.000004
3 C -0.613661 7.171172 -0.000012 0.000021 0.000012 -0.000002
4 C 2.021932 7.027940 0.000202 -0.000034 0.000012 -0.000003
5 C 3.218661 4.718551 0.000078 -0.000014 0.000007 -0.000002
6 C 1.748806 2.510727 -0.000176 0.000029 -0.000026 0.000001
7 C -0.909701 2.563871 -0.000213 -0.000058 0.000052 0.000038
8 C -2.343094 0.139900 0.000080 -0.000037 -0.000036 0.000043
9 O -4.656797 0.111619 0.000210 0.000082 0.000006 -0.000019
10 C -0.773408 -2.168000 0.000235 -0.000086 0.000046 -0.000644
11 C 1.881999 -1.967092 -0.000141 0.000041 -0.000022 0.000078
12 O 3.056067 0.352549 -0.000409 0.000004 0.000007 0.000032
13 C 3.657272 -4.051129 -0.000246 -0.000044 0.000008 -0.000013
14 O 6.027880 -3.743452 -0.000636 0.000062 0.000011 -0.000013
15 C 2.411674 -6.439820 0.000158 -0.000063 -0.000051 0.000074
16 C -0.206649 -6.691066 0.000580 0.000031 -0.000042 -0.000633
17 C -1.819867 -4.629075 0.010684 0.000062 0.000008 0.001252
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 17 xyz: 3(-) wall time: 18333.2 date: Sun Jul 24 16:01:48 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.94606E-08
Largest S eigenvalue : 9.05227E-06
Time after variat. SCF: 18335.5
Time prior to 1st pass: 18335.6
Total DFT energy = -876.028319760120
One electron energy = -3701.485050531884
Coulomb energy = 1688.740502997239
Exchange-Corr. energy = -116.556686129759
Nuclear repulsion energy = 1253.272913904286
Numeric. integr. density = 125.999981496349
Total iterative time = 59.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000005 0.000005 -0.000009
2 C -2.063207 4.978955 -0.000244 0.000013 -0.000012 0.000008
3 C -0.613661 7.171172 -0.000012 0.000021 0.000012 0.000001
4 C 2.021932 7.027940 0.000202 -0.000034 0.000012 0.000002
5 C 3.218661 4.718551 0.000078 -0.000014 0.000007 0.000006
6 C 1.748806 2.510727 -0.000176 0.000029 -0.000026 0.000005
7 C -0.909701 2.563871 -0.000213 -0.000058 0.000052 -0.000044
8 C -2.343094 0.139900 0.000080 -0.000037 -0.000037 -0.000037
9 O -4.656797 0.111619 0.000210 0.000082 0.000006 0.000021
10 C -0.773408 -2.168000 0.000235 -0.000086 0.000045 0.000642
11 C 1.881999 -1.967092 -0.000141 0.000041 -0.000023 -0.000073
12 O 3.056067 0.352549 -0.000409 0.000004 0.000007 -0.000042
13 C 3.657272 -4.051129 -0.000246 -0.000043 0.000008 0.000012
14 O 6.027880 -3.743452 -0.000636 0.000062 0.000011 0.000013
15 C 2.411674 -6.439820 0.000158 -0.000063 -0.000051 -0.000073
16 C -0.206649 -6.691066 0.000580 0.000031 -0.000042 0.000631
17 C -1.819867 -4.629075 -0.009316 0.000065 0.000010 -0.001248
18 O -4.423952 -4.976697 0.001138 0.000000 0.000000 0.000000
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 18 xyz: 1(+) wall time: 18489.8 date: Sun Jul 24 16:04:24 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.88405E-08
Largest S eigenvalue : 9.05184E-06
Time after variat. SCF: 18492.1
Time prior to 1st pass: 18492.1
Total DFT energy = -876.028307279199
One electron energy = -3701.809110163393
Coulomb energy = 1688.903389311069
Exchange-Corr. energy = -116.558208182759
Nuclear repulsion energy = 1253.435621755883
Numeric. integr. density = 125.999981327626
Total iterative time = 55.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 0.000013 -0.000003 -0.000008
2 C -2.063207 4.978955 -0.000244 -0.000008 0.000009 0.000002
3 C -0.613661 7.171172 -0.000012 0.000026 -0.000001 -0.000001
4 C 2.021932 7.027940 0.000202 -0.000035 0.000009 -0.000000
5 C 3.218661 4.718551 0.000078 -0.000013 -0.000012 0.000002
6 C 1.748806 2.510727 -0.000176 0.000004 0.000013 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000030 0.000021 -0.000003
8 C -2.343094 0.139900 0.000080 -0.000172 0.000074 0.000003
9 O -4.656797 0.111619 0.000210 0.000190 0.000001 0.000001
10 C -0.773408 -2.168000 0.000235 -0.000141 -0.000082 -0.000001
11 C 1.881999 -1.967092 -0.000141 -0.000086 0.000120 0.000002
12 O 3.056067 0.352549 -0.000409 0.000015 -0.000069 -0.000005
13 C 3.657272 -4.051129 -0.000246 0.000163 -0.000012 -0.000000
14 O 6.027880 -3.743452 -0.000636 -0.000125 -0.000003 -0.000000
15 C 2.411674 -6.439820 0.000158 -0.000050 -0.000034 0.000000
16 C -0.206649 -6.691066 0.000580 -0.000467 -0.000108 -0.000001
17 C -1.819867 -4.629075 0.000684 -0.002556 0.000152 0.000002
18 O -4.413952 -4.976697 0.001138 0.003710 0.000810 -0.000004
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 18 xyz: 1(-) wall time: 18645.9 date: Sun Jul 24 16:07:00 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.90047E-08
Largest S eigenvalue : 9.05163E-06
Time after variat. SCF: 18648.5
Time prior to 1st pass: 18648.5
Total DFT energy = -876.028305845808
One electron energy = -3701.163249910027
Coulomb energy = 1688.578551570356
Exchange-Corr. energy = -116.555204670838
Nuclear repulsion energy = 1253.111597164702
Numeric. integr. density = 125.999981684491
Total iterative time = 48.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000024 0.000015 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000035 -0.000042 0.000002
3 C -0.613661 7.171172 -0.000012 0.000013 0.000025 -0.000000
4 C 2.021932 7.027940 0.000202 -0.000020 0.000005 -0.000000
5 C 3.218661 4.718551 0.000078 -0.000019 0.000019 0.000002
6 C 1.748806 2.510727 -0.000176 0.000046 -0.000067 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000070 0.000072 -0.000003
8 C -2.343094 0.139900 0.000080 0.000120 -0.000150 0.000003
9 O -4.656797 0.111619 0.000210 -0.000045 0.000015 0.000001
10 C -0.773408 -2.168000 0.000235 0.000007 0.000198 -0.000001
11 C 1.881999 -1.967092 -0.000141 0.000158 -0.000147 0.000002
12 O 3.056067 0.352549 -0.000409 -0.000016 0.000068 -0.000005
13 C 3.657272 -4.051129 -0.000246 -0.000231 0.000043 -0.000000
14 O 6.027880 -3.743452 -0.000636 0.000217 0.000021 -0.000000
15 C 2.411674 -6.439820 0.000158 -0.000064 -0.000062 0.000000
16 C -0.206649 -6.691066 0.000580 0.000519 0.000017 -0.000001
17 C -1.819867 -4.629075 0.000684 0.002600 -0.000135 0.000002
18 O -4.433952 -4.976697 0.001138 -0.003700 -0.000796 -0.000002
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 18 xyz: 2(+) wall time: 18788.9 date: Sun Jul 24 16:09:23 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89126E-08
Largest S eigenvalue : 9.05199E-06
Time after variat. SCF: 18791.4
Time prior to 1st pass: 18791.5
Total DFT energy = -876.028296190229
One electron energy = -3701.622272739762
Coulomb energy = 1688.810341766958
Exchange-Corr. energy = -116.554639999212
Nuclear repulsion energy = 1253.338274781787
Numeric. integr. density = 125.999983039962
Total iterative time = 94.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000004 0.000006 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000013 -0.000012 0.000002
3 C -0.613661 7.171172 -0.000012 0.000013 0.000010 -0.000000
4 C 2.021932 7.027940 0.000202 -0.000017 0.000000 -0.000001
5 C 3.218661 4.718551 0.000078 -0.000018 0.000001 0.000002
6 C 1.748806 2.510727 -0.000176 0.000027 -0.000026 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000050 0.000026 -0.000003
8 C -2.343094 0.139900 0.000080 -0.000024 0.000007 0.000003
9 O -4.656797 0.111619 0.000210 0.000069 -0.000077 0.000001
10 C -0.773408 -2.168000 0.000235 -0.000474 0.000011 -0.000001
11 C 1.881999 -1.967092 -0.000141 0.000071 -0.000061 0.000002
12 O 3.056067 0.352549 -0.000409 -0.000032 -0.000008 -0.000005
13 C 3.657272 -4.051129 -0.000246 -0.000009 0.000056 -0.000000
14 O 6.027880 -3.743452 -0.000636 0.000005 0.000003 -0.000000
15 C 2.411674 -6.439820 0.000158 -0.000104 -0.000107 0.000000
16 C -0.206649 -6.691066 0.000580 0.000383 0.000013 -0.000001
17 C -1.819867 -4.629075 0.000684 -0.000326 -0.000959 0.000002
18 O -4.423952 -4.966697 0.001138 0.000732 0.006017 -0.000007
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 18 xyz: 2(-) wall time: 18979.5 date: Sun Jul 24 16:12:34 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89324E-08
Largest S eigenvalue : 9.05151E-06
Time after variat. SCF: 18981.8
Time prior to 1st pass: 18981.8
Total DFT energy = -876.028294647424
One electron energy = -3701.348627899301
Coulomb energy = 1688.670547484599
Exchange-Corr. energy = -116.558779127798
Nuclear repulsion energy = 1253.208564895077
Numeric. integr. density = 125.999980160398
Total iterative time = 97.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000011 0.000009 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000017 -0.000031 0.000002
3 C -0.613661 7.171172 -0.000012 0.000023 0.000017 -0.000000
4 C 2.021932 7.027940 0.000202 -0.000027 0.000007 -0.000000
5 C 3.218661 4.718551 0.000078 -0.000016 0.000001 0.000002
6 C 1.748806 2.510727 -0.000176 0.000019 -0.000033 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000036 0.000057 -0.000003
8 C -2.343094 0.139900 0.000080 -0.000005 -0.000089 0.000003
9 O -4.656797 0.111619 0.000210 0.000055 0.000092 0.000001
10 C -0.773408 -2.168000 0.000235 0.000362 0.000128 -0.000001
11 C 1.881999 -1.967092 -0.000141 0.000002 0.000035 0.000002
12 O 3.056067 0.352549 -0.000409 0.000022 0.000001 -0.000005
13 C 3.657272 -4.051129 -0.000246 -0.000056 -0.000013 -0.000000
14 O 6.027880 -3.743452 -0.000636 0.000069 0.000013 -0.000000
15 C 2.411674 -6.439820 0.000158 -0.000004 0.000023 0.000000
16 C -0.206649 -6.691066 0.000580 -0.000325 -0.000114 -0.000001
17 C -1.819867 -4.629075 0.000684 0.000481 0.001004 0.000002
18 O -4.423952 -4.986697 0.001138 -0.000883 -0.006225 0.000002
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 18 xyz: 3(+) wall time: 19174.8 date: Sun Jul 24 16:15:49 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89264E-08
Largest S eigenvalue : 9.05177E-06
Time after variat. SCF: 19177.2
Time prior to 1st pass: 19177.2
Total DFT energy = -876.028325106280
One electron energy = -3701.485286123995
Coulomb energy = 1688.740663139207
Exchange-Corr. energy = -116.556698241159
Nuclear repulsion energy = 1253.272996119667
Numeric. integr. density = 125.999981507976
Total iterative time = 55.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000005 0.000004 -0.000005
2 C -2.063207 4.978955 -0.000244 0.000012 -0.000009 0.000004
3 C -0.613661 7.171172 -0.000012 0.000021 0.000012 -0.000001
4 C 2.021932 7.027940 0.000202 -0.000037 0.000013 -0.000001
5 C 3.218661 4.718551 0.000078 -0.000012 0.000009 0.000002
6 C 1.748806 2.510727 -0.000176 0.000032 -0.000024 0.000004
7 C -0.909701 2.563871 -0.000213 -0.000061 0.000056 -0.000003
8 C -2.343094 0.139900 0.000080 -0.000042 -0.000035 -0.000025
9 O -4.656797 0.111619 0.000210 0.000084 0.000007 0.000014
10 C -0.773408 -2.168000 0.000235 -0.000091 0.000039 0.000017
11 C 1.881999 -1.967092 -0.000141 0.000043 -0.000026 0.000014
12 O 3.056067 0.352549 -0.000409 0.000006 0.000009 0.000010
13 C 3.657272 -4.051129 -0.000246 -0.000042 0.000004 -0.000017
14 O 6.027880 -3.743452 -0.000636 0.000062 0.000010 -0.000000
15 C 2.411674 -6.439820 0.000158 -0.000066 -0.000053 0.000059
16 C -0.206649 -6.691066 0.000580 0.000033 -0.000038 0.000060
17 C -1.819867 -4.629075 0.000684 0.000070 0.000004 -0.000260
18 O -4.423952 -4.976697 0.011138 -0.000047 0.000004 0.000181
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 18 xyz: 3(-) wall time: 19322.1 date: Sun Jul 24 16:18:16 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89293E-08
Largest S eigenvalue : 9.05177E-06
Time after variat. SCF: 19324.3
Time prior to 1st pass: 19324.4
Total DFT energy = -876.028325044421
One electron energy = -3701.485344053902
Coulomb energy = 1688.740678570401
Exchange-Corr. energy = -116.556693699944
Nuclear repulsion energy = 1253.273034139024
Numeric. integr. density = 125.999981497579
Total iterative time = 55.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000005 0.000004 -0.000011
2 C -2.063207 4.978955 -0.000244 0.000012 -0.000009 0.000000
3 C -0.613661 7.171172 -0.000012 0.000021 0.000012 -0.000001
4 C 2.021932 7.027940 0.000202 -0.000037 0.000013 -0.000001
5 C 3.218661 4.718551 0.000078 -0.000012 0.000009 0.000002
6 C 1.748806 2.510727 -0.000176 0.000031 -0.000024 0.000002
7 C -0.909701 2.563871 -0.000213 -0.000061 0.000056 -0.000004
8 C -2.343094 0.139900 0.000080 -0.000042 -0.000035 0.000031
9 O -4.656797 0.111619 0.000210 0.000084 0.000007 -0.000012
10 C -0.773408 -2.168000 0.000235 -0.000092 0.000038 -0.000019
11 C 1.881999 -1.967092 -0.000141 0.000042 -0.000026 -0.000010
12 O 3.056067 0.352549 -0.000409 0.000006 0.000010 -0.000020
13 C 3.657272 -4.051129 -0.000246 -0.000043 0.000004 0.000016
14 O 6.027880 -3.743452 -0.000636 0.000063 0.000010 -0.000000
15 C 2.411674 -6.439820 0.000158 -0.000066 -0.000053 -0.000057
16 C -0.206649 -6.691066 0.000580 0.000033 -0.000038 -0.000063
17 C -1.819867 -4.629075 0.000684 0.000069 0.000003 0.000265
18 O -4.423952 -4.976697 -0.008862 -0.000044 0.000013 -0.000187
19 H -5.063038 6.925179 0.000265 0.000000 0.000000 0.000000
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 19 xyz: 1(+) wall time: 19474.9 date: Sun Jul 24 16:20:49 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.90166E-08
Largest S eigenvalue : 9.04834E-06
Time after variat. SCF: 19477.1
Time prior to 1st pass: 19477.1
Total DFT energy = -876.028320768815
One electron energy = -3701.516003107890
Coulomb energy = 1688.751473358693
Exchange-Corr. energy = -116.556819147003
Nuclear repulsion energy = 1253.293028127386
Numeric. integr. density = 125.999980702473
Total iterative time = 54.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000604 0.000653 -0.000008
2 C -2.063207 4.978955 -0.000244 -0.000225 0.000509 0.000002
3 C -0.613661 7.171172 -0.000012 0.000035 0.000033 -0.000001
4 C 2.021932 7.027940 0.000202 -0.000041 0.000025 -0.000000
5 C 3.218661 4.718551 0.000078 0.000001 -0.000011 0.000002
6 C 1.748806 2.510727 -0.000176 0.000026 -0.000013 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000134 0.000020 -0.000003
8 C -2.343094 0.139900 0.000080 -0.000041 -0.000039 0.000003
9 O -4.656797 0.111619 0.000210 0.000091 -0.000005 0.000001
10 C -0.773408 -2.168000 0.000235 -0.000069 0.000058 -0.000001
11 C 1.881999 -1.967092 -0.000141 0.000031 -0.000014 0.000002
12 O 3.056067 0.352549 -0.000409 -0.000001 -0.000007 -0.000005
13 C 3.657272 -4.051129 -0.000246 -0.000037 0.000015 -0.000000
14 O 6.027880 -3.743452 -0.000636 0.000051 0.000010 -0.000000
15 C 2.411674 -6.439820 0.000158 -0.000059 -0.000049 0.000000
16 C -0.206649 -6.691066 0.000580 0.000028 -0.000045 -0.000001
17 C -1.819867 -4.629075 0.000684 0.000073 0.000012 0.000002
18 O -4.423952 -4.976697 0.001138 -0.000053 -0.000009 -0.000003
19 H -5.053038 6.925179 0.000265 0.000890 -0.001163 0.000004
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 19 xyz: 1(-) wall time: 19630.4 date: Sun Jul 24 16:23:25 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.88274E-08
Largest S eigenvalue : 9.05516E-06
Time after variat. SCF: 19632.6
Time prior to 1st pass: 19632.7
Total DFT energy = -876.028320912063
One electron energy = -3701.455199044920
Coulomb energy = 1688.729842440227
Exchange-Corr. energy = -116.556555373931
Nuclear repulsion energy = 1253.253591066561
Numeric. integr. density = 125.999982306700
Total iterative time = 55.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 0.000602 -0.000651 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000255 -0.000545 0.000002
3 C -0.613661 7.171172 -0.000012 0.000001 -0.000006 -0.000000
4 C 2.021932 7.027940 0.000202 -0.000008 -0.000015 -0.000001
5 C 3.218661 4.718551 0.000078 -0.000032 0.000017 0.000002
6 C 1.748806 2.510727 -0.000176 0.000022 -0.000043 0.000003
7 C -0.909701 2.563871 -0.000213 0.000041 0.000065 -0.000003
8 C -2.343094 0.139900 0.000080 -0.000001 -0.000041 0.000003
9 O -4.656797 0.111619 0.000210 0.000044 0.000021 0.000001
10 C -0.773408 -2.168000 0.000235 -0.000053 0.000071 -0.000001
11 C 1.881999 -1.967092 -0.000141 0.000039 -0.000011 0.000002
12 O 3.056067 0.352549 -0.000409 -0.000004 0.000003 -0.000005
13 C 3.657272 -4.051129 -0.000246 -0.000033 0.000023 -0.000000
14 O 6.027880 -3.743452 -0.000636 0.000035 0.000010 -0.000000
15 C 2.411674 -6.439820 0.000158 -0.000053 -0.000042 0.000000
16 C -0.206649 -6.691066 0.000580 0.000029 -0.000052 -0.000001
17 C -1.819867 -4.629075 0.000684 0.000072 0.000024 0.000002
18 O -4.423952 -4.976697 0.001138 -0.000054 -0.000009 -0.000003
19 H -5.073038 6.925179 0.000265 -0.000891 0.001142 0.000005
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 19 xyz: 2(+) wall time: 19780.3 date: Sun Jul 24 16:25:55 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.88587E-08
Largest S eigenvalue : 9.05271E-06
Time after variat. SCF: 19782.6
Time prior to 1st pass: 19782.6
Total DFT energy = -876.028300192748
One electron energy = -3701.428850868388
Coulomb energy = 1688.715891491550
Exchange-Corr. energy = -116.555158480910
Nuclear repulsion energy = 1253.239817665001
Numeric. integr. density = 125.999982436808
Total iterative time = 58.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 0.001145 -0.004713 -0.000010
2 C -2.063207 4.978955 -0.000244 0.000095 -0.000107 0.000002
3 C -0.613661 7.171172 -0.000012 -0.000055 0.000058 -0.000000
4 C 2.021932 7.027940 0.000202 -0.000019 -0.000027 -0.000001
5 C 3.218661 4.718551 0.000078 -0.000042 0.000010 0.000002
6 C 1.748806 2.510727 -0.000176 0.000018 -0.000009 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000019 0.000072 -0.000003
8 C -2.343094 0.139900 0.000080 -0.000014 -0.000046 0.000003
9 O -4.656797 0.111619 0.000210 0.000048 -0.000022 0.000001
10 C -0.773408 -2.168000 0.000235 -0.000044 0.000077 -0.000001
11 C 1.881999 -1.967092 -0.000141 0.000039 -0.000016 0.000002
12 O 3.056067 0.352549 -0.000409 -0.000005 -0.000009 -0.000005
13 C 3.657272 -4.051129 -0.000246 -0.000035 0.000023 -0.000000
14 O 6.027880 -3.743452 -0.000636 0.000036 0.000010 -0.000000
15 C 2.411674 -6.439820 0.000158 -0.000050 -0.000039 0.000000
16 C -0.206649 -6.691066 0.000580 0.000026 -0.000051 -0.000001
17 C -1.819867 -4.629075 0.000684 0.000076 0.000024 0.000002
18 O -4.423952 -4.976697 0.001138 -0.000059 -0.000012 -0.000003
19 H -5.063038 6.935179 0.000265 -0.001130 0.004782 0.000007
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 19 xyz: 2(-) wall time: 19931.4 date: Sun Jul 24 16:28:26 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89868E-08
Largest S eigenvalue : 9.05080E-06
Time after variat. SCF: 19933.6
Time prior to 1st pass: 19933.7
Total DFT energy = -876.028299244992
One electron energy = -3701.542757553398
Coulomb energy = 1688.765582897743
Exchange-Corr. energy = -116.558248955508
Nuclear repulsion energy = 1253.307124366170
Numeric. integr. density = 125.999980750790
Total iterative time = 55.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.001213 0.004900 -0.000006
2 C -2.063207 4.978955 -0.000244 -0.000062 0.000068 0.000002
3 C -0.613661 7.171172 -0.000012 0.000091 -0.000032 -0.000001
4 C 2.021932 7.027940 0.000202 -0.000031 0.000039 -0.000000
5 C 3.218661 4.718551 0.000078 0.000011 -0.000004 0.000002
6 C 1.748806 2.510727 -0.000176 0.000030 -0.000048 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000074 0.000013 -0.000003
8 C -2.343094 0.139900 0.000080 -0.000028 -0.000034 0.000003
9 O -4.656797 0.111619 0.000210 0.000088 0.000037 0.000001
10 C -0.773408 -2.168000 0.000235 -0.000081 0.000052 -0.000001
11 C 1.881999 -1.967092 -0.000141 0.000032 -0.000010 0.000002
12 O 3.056067 0.352549 -0.000409 0.000001 0.000006 -0.000005
13 C 3.657272 -4.051129 -0.000246 -0.000035 0.000013 -0.000000
14 O 6.027880 -3.743452 -0.000636 0.000052 0.000009 -0.000000
15 C 2.411674 -6.439820 0.000158 -0.000063 -0.000052 0.000000
16 C -0.206649 -6.691066 0.000580 0.000031 -0.000044 -0.000001
17 C -1.819867 -4.629075 0.000684 0.000069 0.000012 0.000002
18 O -4.423952 -4.976697 0.001138 -0.000048 -0.000006 -0.000003
19 H -5.063038 6.915179 0.000265 0.001194 -0.004985 0.000002
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 19 xyz: 3(+) wall time: 20080.2 date: Sun Jul 24 16:30:55 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89303E-08
Largest S eigenvalue : 9.05190E-06
Time after variat. SCF: 20082.4
Time prior to 1st pass: 20082.4
Total DFT energy = -876.028325696705
One electron energy = -3701.485739882420
Coulomb energy = 1688.740851741748
Exchange-Corr. energy = -116.556688480255
Nuclear repulsion energy = 1253.273250924221
Numeric. integr. density = 125.999981519704
Total iterative time = 55.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000002 -0.000011 -0.000065
2 C -2.063207 4.978955 -0.000244 0.000014 -0.000014 -0.000021
3 C -0.613661 7.171172 -0.000012 0.000020 0.000012 -0.000013
4 C 2.021932 7.027940 0.000202 -0.000031 0.000009 -0.000013
5 C 3.218661 4.718551 0.000078 -0.000015 0.000006 0.000003
6 C 1.748806 2.510727 -0.000176 0.000028 -0.000026 0.000017
7 C -0.909701 2.563871 -0.000213 -0.000053 0.000049 0.000029
8 C -2.343094 0.139900 0.000080 -0.000032 -0.000037 -0.000001
9 O -4.656797 0.111619 0.000210 0.000076 0.000007 0.000007
10 C -0.773408 -2.168000 0.000235 -0.000076 0.000052 -0.000006
11 C 1.881999 -1.967092 -0.000141 0.000039 -0.000019 0.000002
12 O 3.056067 0.352549 -0.000409 0.000002 0.000003 -0.000008
13 C 3.657272 -4.051129 -0.000246 -0.000038 0.000012 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000053 0.000010 -0.000000
15 C 2.411674 -6.439820 0.000158 -0.000061 -0.000050 0.000000
16 C -0.206649 -6.691066 0.000580 0.000031 -0.000044 -0.000001
17 C -1.819867 -4.629075 0.000684 0.000067 0.000011 0.000002
18 O -4.423952 -4.976697 0.001138 -0.000047 -0.000007 -0.000005
19 H -5.063038 6.925179 0.010265 0.000003 -0.000000 0.000058
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 19 xyz: 3(-) wall time: 20232.4 date: Sun Jul 24 16:33:27 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89292E-08
Largest S eigenvalue : 9.05185E-06
Time after variat. SCF: 20234.9
Time prior to 1st pass: 20234.9
Total DFT energy = -876.028325781613
One electron energy = -3701.485806595372
Coulomb energy = 1688.740896818695
Exchange-Corr. energy = -116.556692696270
Nuclear repulsion energy = 1253.273276691334
Numeric. integr. density = 125.999981518277
Total iterative time = 58.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000003 -0.000006 0.000049
2 C -2.063207 4.978955 -0.000244 0.000014 -0.000015 0.000025
3 C -0.613661 7.171172 -0.000012 0.000020 0.000013 0.000012
4 C 2.021932 7.027940 0.000202 -0.000031 0.000009 0.000012
5 C 3.218661 4.718551 0.000078 -0.000015 0.000006 0.000001
6 C 1.748806 2.510727 -0.000176 0.000028 -0.000026 -0.000011
7 C -0.909701 2.563871 -0.000213 -0.000053 0.000049 -0.000036
8 C -2.343094 0.139900 0.000080 -0.000032 -0.000037 0.000007
9 O -4.656797 0.111619 0.000210 0.000076 0.000007 -0.000005
10 C -0.773408 -2.168000 0.000235 -0.000076 0.000052 0.000004
11 C 1.881999 -1.967092 -0.000141 0.000039 -0.000019 0.000002
12 O 3.056067 0.352549 -0.000409 0.000002 0.000003 -0.000001
13 C 3.657272 -4.051129 -0.000246 -0.000038 0.000012 -0.000001
14 O 6.027880 -3.743452 -0.000636 0.000053 0.000010 0.000000
15 C 2.411674 -6.439820 0.000158 -0.000061 -0.000050 0.000001
16 C -0.206649 -6.691066 0.000580 0.000031 -0.000044 -0.000001
17 C -1.819867 -4.629075 0.000684 0.000067 0.000011 0.000002
18 O -4.423952 -4.976697 0.001138 -0.000047 -0.000007 -0.000001
19 H -5.063038 6.925179 -0.009735 0.000004 -0.000005 -0.000049
20 H -1.552268 8.992061 -0.000063 0.000000 0.000000 0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 20 xyz: 1(+) wall time: 20386.0 date: Sun Jul 24 16:36:00 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89239E-08
Largest S eigenvalue : 9.05200E-06
Time after variat. SCF: 20388.2
Time prior to 1st pass: 20388.3
Total DFT energy = -876.028319883571
One electron energy = -3701.506745442504
Coulomb energy = 1688.753218755969
Exchange-Corr. energy = -116.557609908421
Nuclear repulsion energy = 1253.282816711385
Numeric. integr. density = 125.999982188521
Total iterative time = 54.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 0.000035 -0.000011 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000075 -0.000157 0.000002
3 C -0.613661 7.171172 -0.000012 -0.001093 0.001083 -0.000001
4 C 2.021932 7.027940 0.000202 -0.000132 0.000319 -0.000000
5 C 3.218661 4.718551 0.000078 -0.000072 0.000002 0.000002
6 C 1.748806 2.510727 -0.000176 0.000023 -0.000040 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000073 0.000026 -0.000003
8 C -2.343094 0.139900 0.000080 -0.000023 -0.000047 0.000003
9 O -4.656797 0.111619 0.000210 0.000071 0.000008 0.000001
10 C -0.773408 -2.168000 0.000235 -0.000074 0.000055 -0.000001
11 C 1.881999 -1.967092 -0.000141 0.000040 -0.000020 0.000002
12 O 3.056067 0.352549 -0.000409 0.000005 0.000001 -0.000005
13 C 3.657272 -4.051129 -0.000246 -0.000031 0.000016 -0.000000
14 O 6.027880 -3.743452 -0.000636 0.000047 0.000009 -0.000000
15 C 2.411674 -6.439820 0.000158 -0.000060 -0.000050 0.000000
16 C -0.206649 -6.691066 0.000580 0.000033 -0.000049 -0.000001
17 C -1.819867 -4.629075 0.000684 0.000068 0.000016 0.000002
18 O -4.423952 -4.976697 0.001138 -0.000051 -0.000009 -0.000003
19 H -5.063038 6.925179 0.000265 0.000004 -0.000010 0.000004
20 H -1.542268 8.992061 -0.000063 0.001169 -0.001188 -0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 20 xyz: 1(-) wall time: 20550.2 date: Sun Jul 24 16:38:45 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89209E-08
Largest S eigenvalue : 9.05151E-06
Time after variat. SCF: 20552.4
Time prior to 1st pass: 20552.5
Total DFT energy = -876.028319757322
One electron energy = -3701.464584751649
Coulomb energy = 1688.728171636701
Exchange-Corr. energy = -116.555763732911
Nuclear repulsion energy = 1253.263857090537
Numeric. integr. density = 125.999980789693
Total iterative time = 59.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000046 0.000023 -0.000008
2 C -2.063207 4.978955 -0.000244 -0.000051 0.000116 0.000002
3 C -0.613661 7.171172 -0.000012 0.001132 -0.001043 -0.000000
4 C 2.021932 7.027940 0.000202 0.000084 -0.000305 -0.000001
5 C 3.218661 4.718551 0.000078 0.000040 0.000003 0.000002
6 C 1.748806 2.510727 -0.000176 0.000026 -0.000018 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000022 0.000062 -0.000003
8 C -2.343094 0.139900 0.000080 -0.000021 -0.000032 0.000003
9 O -4.656797 0.111619 0.000210 0.000069 0.000007 0.000001
10 C -0.773408 -2.168000 0.000235 -0.000053 0.000070 -0.000001
11 C 1.881999 -1.967092 -0.000141 0.000030 -0.000007 0.000002
12 O 3.056067 0.352549 -0.000409 -0.000009 -0.000003 -0.000005
13 C 3.657272 -4.051129 -0.000246 -0.000040 0.000020 -0.000000
14 O 6.027880 -3.743452 -0.000636 0.000044 0.000010 -0.000000
15 C 2.411674 -6.439820 0.000158 -0.000054 -0.000042 0.000000
16 C -0.206649 -6.691066 0.000580 0.000025 -0.000044 -0.000001
17 C -1.819867 -4.629075 0.000684 0.000076 0.000018 0.000002
18 O -4.423952 -4.976697 0.001138 -0.000054 -0.000008 -0.000003
19 H -5.063038 6.925179 0.000265 0.000008 -0.000021 0.000004
20 H -1.562268 8.992061 -0.000063 -0.001196 0.001164 -0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 20 xyz: 2(+) wall time: 20706.6 date: Sun Jul 24 16:41:21 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89068E-08
Largest S eigenvalue : 9.05022E-06
Time after variat. SCF: 20708.9
Time prior to 1st pass: 20708.9
Total DFT energy = -876.028311064452
One electron energy = -3701.423610775347
Coulomb energy = 1688.706368111294
Exchange-Corr. energy = -116.554863325088
Nuclear repulsion energy = 1253.243794924689
Numeric. integr. density = 125.999981240974
Total iterative time = 59.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 0.000001 0.000023 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000179 -0.000250 0.000002
3 C -0.613661 7.171172 -0.000012 0.001042 -0.002650 -0.000000
4 C 2.021932 7.027940 0.000202 -0.000005 0.000013 -0.000001
5 C 3.218661 4.718551 0.000078 -0.000014 -0.000006 0.000002
6 C 1.748806 2.510727 -0.000176 -0.000006 -0.000027 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000068 -0.000001 -0.000003
8 C -2.343094 0.139900 0.000080 0.000008 -0.000033 0.000003
9 O -4.656797 0.111619 0.000210 0.000064 0.000010 0.000001
10 C -0.773408 -2.168000 0.000235 -0.000049 0.000068 -0.000001
11 C 1.881999 -1.967092 -0.000141 0.000024 -0.000004 0.000002
12 O 3.056067 0.352549 -0.000409 -0.000010 0.000004 -0.000005
13 C 3.657272 -4.051129 -0.000246 -0.000044 0.000022 -0.000000
14 O 6.027880 -3.743452 -0.000636 0.000042 0.000010 -0.000000
15 C 2.411674 -6.439820 0.000158 -0.000050 -0.000040 0.000000
16 C -0.206649 -6.691066 0.000580 0.000023 -0.000045 -0.000001
17 C -1.819867 -4.629075 0.000684 0.000083 0.000024 0.000002
18 O -4.423952 -4.976697 0.001138 -0.000057 -0.000008 -0.000003
19 H -5.063038 6.925179 0.000265 -0.000017 -0.000013 0.000004
20 H -1.552268 9.002061 -0.000063 -0.001165 0.002853 -0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 20 xyz: 2(-) wall time: 20867.3 date: Sun Jul 24 16:44:02 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89380E-08
Largest S eigenvalue : 9.05327E-06
Time after variat. SCF: 20869.6
Time prior to 1st pass: 20869.6
Total DFT energy = -876.028310426923
One electron energy = -3701.547867651960
Coulomb energy = 1688.775053543682
Exchange-Corr. energy = -116.558528093013
Nuclear repulsion energy = 1253.303031774367
Numeric. integr. density = 125.999981818616
Total iterative time = 51.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000011 -0.000011 -0.000008
2 C -2.063207 4.978955 -0.000244 -0.000157 0.000211 0.000002
3 C -0.613661 7.171172 -0.000012 -0.001052 0.002743 -0.000001
4 C 2.021932 7.027940 0.000202 -0.000038 -0.000003 -0.000000
5 C 3.218661 4.718551 0.000078 -0.000016 0.000011 0.000002
6 C 1.748806 2.510727 -0.000176 0.000053 -0.000029 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000026 0.000092 -0.000003
8 C -2.343094 0.139900 0.000080 -0.000052 -0.000046 0.000003
9 O -4.656797 0.111619 0.000210 0.000075 0.000006 0.000001
10 C -0.773408 -2.168000 0.000235 -0.000076 0.000058 -0.000001
11 C 1.881999 -1.967092 -0.000141 0.000047 -0.000023 0.000002
12 O 3.056067 0.352549 -0.000409 0.000005 -0.000006 -0.000005
13 C 3.657272 -4.051129 -0.000246 -0.000027 0.000014 -0.000000
14 O 6.027880 -3.743452 -0.000636 0.000047 0.000009 -0.000000
15 C 2.411674 -6.439820 0.000158 -0.000063 -0.000053 0.000000
16 C -0.206649 -6.691066 0.000580 0.000035 -0.000050 -0.000001
17 C -1.819867 -4.629075 0.000684 0.000061 0.000012 0.000002
18 O -4.423952 -4.976697 0.001138 -0.000049 -0.000009 -0.000003
19 H -5.063038 6.925179 0.000265 0.000030 -0.000018 0.000004
20 H -1.552268 8.982061 -0.000063 0.001184 -0.002933 -0.000000
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 20 xyz: 3(+) wall time: 21013.3 date: Sun Jul 24 16:46:28 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89237E-08
Largest S eigenvalue : 9.05180E-06
Time after variat. SCF: 21015.8
Time prior to 1st pass: 21015.8
Total DFT energy = -876.028325060329
One electron energy = -3701.485740840219
Coulomb energy = 1688.740804395867
Exchange-Corr. energy = -116.556682999023
Nuclear repulsion energy = 1253.273294383046
Numeric. integr. density = 125.999981512563
Total iterative time = 59.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000007 0.000006 -0.000053
2 C -2.063207 4.978955 -0.000244 0.000014 -0.000019 0.000031
3 C -0.613661 7.171172 -0.000012 0.000022 0.000006 -0.000246
4 C 2.021932 7.027940 0.000202 -0.000025 0.000006 0.000001
5 C 3.218661 4.718551 0.000078 -0.000016 0.000002 0.000054
6 C 1.748806 2.510727 -0.000176 0.000023 -0.000029 -0.000007
7 C -0.909701 2.563871 -0.000213 -0.000046 0.000043 0.000040
8 C -2.343094 0.139900 0.000080 -0.000019 -0.000041 0.000010
9 O -4.656797 0.111619 0.000210 0.000068 0.000008 -0.000000
10 C -0.773408 -2.168000 0.000235 -0.000060 0.000066 -0.000005
11 C 1.881999 -1.967092 -0.000141 0.000034 -0.000012 0.000001
12 O 3.056067 0.352549 -0.000409 -0.000003 -0.000003 -0.000006
13 C 3.657272 -4.051129 -0.000246 -0.000035 0.000020 -0.000000
14 O 6.027880 -3.743452 -0.000636 0.000043 0.000009 -0.000000
15 C 2.411674 -6.439820 0.000158 -0.000056 -0.000045 0.000000
16 C -0.206649 -6.691066 0.000580 0.000028 -0.000049 -0.000000
17 C -1.819867 -4.629075 0.000684 0.000074 0.000020 0.000003
18 O -4.423952 -4.976697 0.001138 -0.000055 -0.000009 -0.000003
19 H -5.063038 6.925179 0.000265 0.000006 -0.000016 0.000014
20 H -1.552268 8.992061 0.009937 -0.000016 0.000002 0.000189
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 20 xyz: 3(-) wall time: 21167.5 date: Sun Jul 24 16:49:02 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89239E-08
Largest S eigenvalue : 9.05180E-06
Time after variat. SCF: 21169.8
Time prior to 1st pass: 21169.8
Total DFT energy = -876.028325058798
One electron energy = -3701.485731907909
Coulomb energy = 1688.740795615732
Exchange-Corr. energy = -116.556682713921
Nuclear repulsion energy = 1253.273293947299
Numeric. integr. density = 125.999981512849
Total iterative time = 48.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000007 0.000006 0.000037
2 C -2.063207 4.978955 -0.000244 0.000014 -0.000019 -0.000027
3 C -0.613661 7.171172 -0.000012 0.000022 0.000006 0.000245
4 C 2.021932 7.027940 0.000202 -0.000025 0.000005 -0.000001
5 C 3.218661 4.718551 0.000078 -0.000016 0.000002 -0.000050
6 C 1.748806 2.510727 -0.000176 0.000023 -0.000029 0.000013
7 C -0.909701 2.563871 -0.000213 -0.000046 0.000043 -0.000047
8 C -2.343094 0.139900 0.000080 -0.000019 -0.000041 -0.000004
9 O -4.656797 0.111619 0.000210 0.000068 0.000008 0.000002
10 C -0.773408 -2.168000 0.000235 -0.000060 0.000066 0.000003
11 C 1.881999 -1.967092 -0.000141 0.000034 -0.000012 0.000004
12 O 3.056067 0.352549 -0.000409 -0.000003 -0.000003 -0.000004
13 C 3.657272 -4.051129 -0.000246 -0.000035 0.000020 -0.000001
14 O 6.027880 -3.743452 -0.000636 0.000043 0.000009 0.000000
15 C 2.411674 -6.439820 0.000158 -0.000056 -0.000045 0.000000
16 C -0.206649 -6.691066 0.000580 0.000028 -0.000049 -0.000002
17 C -1.819867 -4.629075 0.000684 0.000074 0.000019 0.000001
18 O -4.423952 -4.976697 0.001138 -0.000054 -0.000009 -0.000002
19 H -5.063038 6.925179 0.000265 0.000006 -0.000016 -0.000006
20 H -1.552268 8.992061 -0.010063 -0.000016 0.000002 -0.000189
21 H 3.124712 8.750341 0.000435 0.000000 0.000000 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 21 xyz: 1(+) wall time: 21309.3 date: Sun Jul 24 16:51:24 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89357E-08
Largest S eigenvalue : 9.05213E-06
Time after variat. SCF: 21311.7
Time prior to 1st pass: 21311.8
Total DFT energy = -876.028318415691
One electron energy = -3701.452581757630
Coulomb energy = 1688.722168230408
Exchange-Corr. energy = -116.555622593353
Nuclear repulsion energy = 1253.257717704885
Numeric. integr. density = 125.999981462145
Total iterative time = 55.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000014 -0.000010 -0.000008
2 C -2.063207 4.978955 -0.000244 -0.000042 -0.000012 0.000002
3 C -0.613661 7.171172 -0.000012 -0.000108 -0.000277 -0.000001
4 C 2.021932 7.027940 0.000202 -0.001407 -0.001206 -0.000001
5 C 3.218661 4.718551 0.000078 0.000104 0.000111 0.000002
6 C 1.748806 2.510727 -0.000176 -0.000004 -0.000008 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000043 0.000053 -0.000003
8 C -2.343094 0.139900 0.000080 -0.000022 -0.000033 0.000003
9 O -4.656797 0.111619 0.000210 0.000082 0.000008 0.000001
10 C -0.773408 -2.168000 0.000235 -0.000054 0.000068 -0.000001
11 C 1.881999 -1.967092 -0.000141 0.000022 -0.000008 0.000002
12 O 3.056067 0.352549 -0.000409 0.000001 0.000009 -0.000005
13 C 3.657272 -4.051129 -0.000246 -0.000041 0.000021 -0.000000
14 O 6.027880 -3.743452 -0.000636 0.000046 0.000009 -0.000000
15 C 2.411674 -6.439820 0.000158 -0.000054 -0.000042 0.000000
16 C -0.206649 -6.691066 0.000580 0.000026 -0.000045 -0.000001
17 C -1.819867 -4.629075 0.000684 0.000077 0.000021 0.000002
18 O -4.423952 -4.976697 0.001138 -0.000054 -0.000007 -0.000003
19 H -5.063038 6.925179 0.000265 0.000012 -0.000017 0.000004
20 H -1.552268 8.992061 -0.000063 -0.000003 0.000006 -0.000000
21 H 3.134712 8.750341 0.000435 0.001440 0.001333 0.000001
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 21 xyz: 1(-) wall time: 21461.5 date: Sun Jul 24 16:53:56 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89091E-08
Largest S eigenvalue : 9.05121E-06
Time after variat. SCF: 21463.7
Time prior to 1st pass: 21463.8
Total DFT energy = -876.028318441608
One electron energy = -3701.518756609967
Coulomb energy = 1688.759215879113
Exchange-Corr. energy = -116.557752768252
Nuclear repulsion energy = 1253.288975057498
Numeric. integr. density = 125.999981581366
Total iterative time = 58.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 0.000002 0.000023 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000069 -0.000025 0.000002
3 C -0.613661 7.171172 -0.000012 0.000145 0.000303 -0.000000
4 C 2.021932 7.027940 0.000202 0.001359 0.001243 -0.000000
5 C 3.218661 4.718551 0.000078 -0.000135 -0.000109 0.000002
6 C 1.748806 2.510727 -0.000176 0.000053 -0.000047 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000052 0.000036 -0.000003
8 C -2.343094 0.139900 0.000080 -0.000023 -0.000046 0.000003
9 O -4.656797 0.111619 0.000210 0.000059 0.000009 0.000001
10 C -0.773408 -2.168000 0.000235 -0.000073 0.000057 -0.000001
11 C 1.881999 -1.967092 -0.000141 0.000048 -0.000017 0.000002
12 O 3.056067 0.352549 -0.000409 -0.000005 -0.000012 -0.000005
13 C 3.657272 -4.051129 -0.000246 -0.000030 0.000015 -0.000000
14 O 6.027880 -3.743452 -0.000636 0.000044 0.000009 -0.000000
15 C 2.411674 -6.439820 0.000158 -0.000060 -0.000050 0.000000
16 C -0.206649 -6.691066 0.000580 0.000033 -0.000050 -0.000001
17 C -1.819867 -4.629075 0.000684 0.000067 0.000014 0.000002
18 O -4.423952 -4.976697 0.001138 -0.000051 -0.000010 -0.000003
19 H -5.063038 6.925179 0.000265 0.000001 -0.000015 0.000004
20 H -1.552268 8.992061 -0.000063 -0.000022 -0.000017 -0.000000
21 H 3.114712 8.750341 0.000435 -0.001446 -0.001360 0.000001
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 21 xyz: 2(+) wall time: 21614.8 date: Sun Jul 24 16:56:29 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89345E-08
Largest S eigenvalue : 9.05153E-06
Time after variat. SCF: 21617.3
Time prior to 1st pass: 21617.3
Total DFT energy = -876.028311978060
One electron energy = -3701.430409368852
Coulomb energy = 1688.709989034944
Exchange-Corr. energy = -116.555041311920
Nuclear repulsion energy = 1253.247149667767
Numeric. integr. density = 125.999981514768
Total iterative time = 55.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 0.000007 0.000003 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000010 -0.000027 0.000002
3 C -0.613661 7.171172 -0.000012 0.000022 0.000044 -0.000000
4 C 2.021932 7.027940 0.000202 -0.001209 -0.002476 -0.000001
5 C 3.218661 4.718551 0.000078 -0.000196 -0.000219 0.000002
6 C 1.748806 2.510727 -0.000176 0.000028 -0.000058 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000027 0.000042 -0.000003
8 C -2.343094 0.139900 0.000080 -0.000018 -0.000029 0.000003
9 O -4.656797 0.111619 0.000210 0.000083 0.000007 0.000001
10 C -0.773408 -2.168000 0.000235 -0.000049 0.000073 -0.000001
11 C 1.881999 -1.967092 -0.000141 0.000024 -0.000002 0.000002
12 O 3.056067 0.352549 -0.000409 -0.000019 -0.000017 -0.000005
13 C 3.657272 -4.051129 -0.000246 -0.000046 0.000021 -0.000000
14 O 6.027880 -3.743452 -0.000636 0.000048 0.000010 -0.000000
15 C 2.411674 -6.439820 0.000158 -0.000051 -0.000042 0.000000
16 C -0.206649 -6.691066 0.000580 0.000022 -0.000044 -0.000001
17 C -1.819867 -4.629075 0.000684 0.000080 0.000023 0.000002
18 O -4.423952 -4.976697 0.001138 -0.000055 -0.000006 -0.000003
19 H -5.063038 6.925179 0.000265 0.000011 -0.000014 0.000004
20 H -1.552268 8.992061 -0.000063 -0.000022 0.000014 -0.000000
21 H 3.124712 8.760341 0.000435 0.001323 0.002658 0.000001
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 21 xyz: 2(-) wall time: 21766.2 date: Sun Jul 24 16:59:01 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89101E-08
Largest S eigenvalue : 9.05192E-06
Time after variat. SCF: 21768.5
Time prior to 1st pass: 21768.5
Total DFT energy = -876.028311760116
One electron energy = -3701.541051636330
Coulomb energy = 1688.771433888415
Exchange-Corr. energy = -116.558346578155
Nuclear repulsion energy = 1253.299652565954
Numeric. integr. density = 125.999981548094
Total iterative time = 59.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000019 0.000009 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000016 -0.000010 0.000002
3 C -0.613661 7.171172 -0.000012 0.000012 -0.000021 -0.000000
4 C 2.021932 7.027940 0.000202 0.001206 0.002546 -0.000000
5 C 3.218661 4.718551 0.000078 0.000167 0.000222 0.000002
6 C 1.748806 2.510727 -0.000176 0.000020 0.000003 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000069 0.000046 -0.000003
8 C -2.343094 0.139900 0.000080 -0.000027 -0.000050 0.000003
9 O -4.656797 0.111619 0.000210 0.000058 0.000009 0.000001
10 C -0.773408 -2.168000 0.000235 -0.000078 0.000052 -0.000001
11 C 1.881999 -1.967092 -0.000141 0.000047 -0.000025 0.000002
12 O 3.056067 0.352549 -0.000409 0.000015 0.000013 -0.000005
13 C 3.657272 -4.051129 -0.000246 -0.000025 0.000014 -0.000000
14 O 6.027880 -3.743452 -0.000636 0.000042 0.000009 -0.000000
15 C 2.411674 -6.439820 0.000158 -0.000063 -0.000051 0.000000
16 C -0.206649 -6.691066 0.000580 0.000037 -0.000051 -0.000001
17 C -1.819867 -4.629075 0.000684 0.000063 0.000011 0.000002
18 O -4.423952 -4.976697 0.001138 -0.000051 -0.000010 -0.000003
19 H -5.063038 6.925179 0.000265 0.000002 -0.000018 0.000004
20 H -1.552268 8.992061 -0.000063 -0.000004 -0.000023 -0.000000
21 H 3.124712 8.740341 0.000435 -0.001372 -0.002713 0.000000
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 21 xyz: 3(+) wall time: 21920.8 date: Sun Jul 24 17:01:35 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89227E-08
Largest S eigenvalue : 9.05176E-06
Time after variat. SCF: 21923.0
Time prior to 1st pass: 21923.1
Total DFT energy = -876.028324755926
One electron energy = -3701.485725713602
Coulomb energy = 1688.740789632986
Exchange-Corr. energy = -116.556682410335
Nuclear repulsion energy = 1253.273293735025
Numeric. integr. density = 125.999981518065
Total iterative time = 55.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000006 0.000006 -0.000009
2 C -2.063207 4.978955 -0.000244 0.000014 -0.000018 0.000062
3 C -0.613661 7.171172 -0.000012 0.000019 0.000013 0.000030
4 C 2.021932 7.027940 0.000202 -0.000030 -0.000001 -0.000360
5 C 3.218661 4.718551 0.000078 -0.000016 0.000003 0.000044
6 C 1.748806 2.510727 -0.000176 0.000024 -0.000029 0.000079
7 C -0.909701 2.563871 -0.000213 -0.000047 0.000044 -0.000016
8 C -2.343094 0.139900 0.000080 -0.000021 -0.000040 -0.000003
9 O -4.656797 0.111619 0.000210 0.000069 0.000008 0.000002
10 C -0.773408 -2.168000 0.000235 -0.000062 0.000064 0.000001
11 C 1.881999 -1.967092 -0.000141 0.000035 -0.000013 -0.000002
12 O 3.056067 0.352549 -0.000409 -0.000002 -0.000002 -0.000000
13 C 3.657272 -4.051129 -0.000246 -0.000035 0.000018 -0.000002
14 O 6.027880 -3.743452 -0.000636 0.000044 0.000009 -0.000000
15 C 2.411674 -6.439820 0.000158 -0.000056 -0.000046 0.000001
16 C -0.206649 -6.691066 0.000580 0.000029 -0.000048 -0.000002
17 C -1.819867 -4.629075 0.000684 0.000073 0.000018 0.000003
18 O -4.423952 -4.976697 0.001138 -0.000053 -0.000009 -0.000003
19 H -5.063038 6.925179 0.000265 0.000006 -0.000016 0.000004
20 H -1.552268 8.992061 -0.000063 -0.000013 -0.000005 -0.000034
21 H 3.124712 8.750341 0.010435 0.000003 0.000006 0.000249
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 21 xyz: 3(-) wall time: 22071.4 date: Sun Jul 24 17:04:06 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89227E-08
Largest S eigenvalue : 9.05176E-06
Time after variat. SCF: 22073.6
Time prior to 1st pass: 22073.6
Total DFT energy = -876.028324770240
One electron energy = -3701.485736471914
Coulomb energy = 1688.740794386233
Exchange-Corr. energy = -116.556682783663
Nuclear repulsion energy = 1253.273300099104
Numeric. integr. density = 125.999981517948
Total iterative time = 59.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000007 0.000006 -0.000007
2 C -2.063207 4.978955 -0.000244 0.000014 -0.000018 -0.000058
3 C -0.613661 7.171172 -0.000012 0.000019 0.000013 -0.000031
4 C 2.021932 7.027940 0.000202 -0.000029 -0.000000 0.000359
5 C 3.218661 4.718551 0.000078 -0.000016 0.000003 -0.000039
6 C 1.748806 2.510727 -0.000176 0.000024 -0.000029 -0.000073
7 C -0.909701 2.563871 -0.000213 -0.000047 0.000044 0.000009
8 C -2.343094 0.139900 0.000080 -0.000021 -0.000040 0.000009
9 O -4.656797 0.111619 0.000210 0.000069 0.000008 -0.000000
10 C -0.773408 -2.168000 0.000235 -0.000063 0.000064 -0.000002
11 C 1.881999 -1.967092 -0.000141 0.000035 -0.000013 0.000006
12 O 3.056067 0.352549 -0.000409 -0.000002 -0.000002 -0.000009
13 C 3.657272 -4.051129 -0.000246 -0.000035 0.000018 0.000002
14 O 6.027880 -3.743452 -0.000636 0.000044 0.000009 0.000000
15 C 2.411674 -6.439820 0.000158 -0.000056 -0.000046 -0.000000
16 C -0.206649 -6.691066 0.000580 0.000029 -0.000048 -0.000001
17 C -1.819867 -4.629075 0.000684 0.000073 0.000018 0.000001
18 O -4.423952 -4.976697 0.001138 -0.000053 -0.000009 -0.000003
19 H -5.063038 6.925179 0.000265 0.000006 -0.000016 0.000004
20 H -1.552268 8.992061 -0.000063 -0.000013 -0.000005 0.000033
21 H 3.124712 8.750341 -0.009565 0.000003 0.000005 -0.000247
22 H 5.250345 4.531840 0.000156 0.000000 0.000000 0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 22 xyz: 1(+) wall time: 22223.7 date: Sun Jul 24 17:06:38 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89073E-08
Largest S eigenvalue : 9.05099E-06
Time after variat. SCF: 22225.9
Time prior to 1st pass: 22226.0
Total DFT energy = -876.028307107516
One electron energy = -3701.427140767916
Coulomb energy = 1688.710465207844
Exchange-Corr. energy = -116.554709652977
Nuclear repulsion energy = 1253.243078105533
Numeric. integr. density = 125.999981660276
Total iterative time = 55.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 0.000015 0.000000 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000010 -0.000011 0.000002
3 C -0.613661 7.171172 -0.000012 0.000032 0.000015 -0.000001
4 C 2.021932 7.027940 0.000202 -0.000141 0.000019 -0.000000
5 C 3.218661 4.718551 0.000078 -0.003331 0.000214 0.000002
6 C 1.748806 2.510727 -0.000176 -0.000152 0.000018 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000083 0.000037 -0.000003
8 C -2.343094 0.139900 0.000080 -0.000033 -0.000019 0.000003
9 O -4.656797 0.111619 0.000210 0.000090 0.000004 0.000001
10 C -0.773408 -2.168000 0.000235 -0.000076 0.000056 -0.000001
11 C 1.881999 -1.967092 -0.000141 0.000027 -0.000018 0.000002
12 O 3.056067 0.352549 -0.000409 0.000026 0.000001 -0.000005
13 C 3.657272 -4.051129 -0.000246 -0.000045 0.000015 -0.000000
14 O 6.027880 -3.743452 -0.000636 0.000064 0.000011 -0.000000
15 C 2.411674 -6.439820 0.000158 -0.000061 -0.000051 0.000000
16 C -0.206649 -6.691066 0.000580 0.000028 -0.000045 -0.000001
17 C -1.819867 -4.629075 0.000684 0.000072 0.000015 0.000002
18 O -4.423952 -4.976697 0.001138 -0.000048 -0.000005 -0.000003
19 H -5.063038 6.925179 0.000265 0.000019 -0.000022 0.000004
20 H -1.552268 8.992061 -0.000063 -0.000008 -0.000021 -0.000000
21 H 3.124712 8.750341 0.000435 0.000009 0.000004 0.000001
22 H 5.260345 4.531840 0.000156 0.003558 -0.000236 -0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 22 xyz: 1(-) wall time: 22374.4 date: Sun Jul 24 17:09:09 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89373E-08
Largest S eigenvalue : 9.05249E-06
Time after variat. SCF: 22376.6
Time prior to 1st pass: 22376.7
Total DFT energy = -876.028306662417
One electron energy = -3701.544346479338
Coulomb energy = 1688.770939621304
Exchange-Corr. energy = -116.558685076357
Nuclear repulsion energy = 1253.303785271974
Numeric. integr. density = 125.999981421940
Total iterative time = 58.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000030 0.000012 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000019 -0.000027 0.000002
3 C -0.613661 7.171172 -0.000012 0.000006 0.000011 -0.000000
4 C 2.021932 7.027940 0.000202 0.000094 -0.000013 -0.000001
5 C 3.218661 4.718551 0.000078 0.003408 -0.000221 0.000002
6 C 1.748806 2.510727 -0.000176 0.000204 -0.000070 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000007 0.000050 -0.000003
8 C -2.343094 0.139900 0.000080 -0.000011 -0.000060 0.000003
9 O -4.656797 0.111619 0.000210 0.000046 0.000012 0.000001
10 C -0.773408 -2.168000 0.000235 -0.000050 0.000070 -0.000001
11 C 1.881999 -1.967092 -0.000141 0.000044 -0.000008 0.000002
12 O 3.056067 0.352549 -0.000409 -0.000030 -0.000005 -0.000005
13 C 3.657272 -4.051129 -0.000246 -0.000024 0.000021 -0.000000
14 O 6.027880 -3.743452 -0.000636 0.000023 0.000008 -0.000000
15 C 2.411674 -6.439820 0.000158 -0.000052 -0.000040 0.000000
16 C -0.206649 -6.691066 0.000580 0.000029 -0.000050 -0.000001
17 C -1.819867 -4.629075 0.000684 0.000073 0.000020 0.000002
18 O -4.423952 -4.976697 0.001138 -0.000058 -0.000012 -0.000003
19 H -5.063038 6.925179 0.000265 -0.000008 -0.000008 0.000004
20 H -1.552268 8.992061 -0.000063 -0.000019 0.000012 -0.000000
21 H 3.124712 8.750341 0.000435 -0.000012 -0.000005 0.000001
22 H 5.240345 4.531840 0.000156 -0.003661 0.000276 -0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 22 xyz: 2(+) wall time: 22524.8 date: Sun Jul 24 17:11:39 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89033E-08
Largest S eigenvalue : 9.05497E-06
Time after variat. SCF: 22527.1
Time prior to 1st pass: 22527.1
Total DFT energy = -876.028322932121
One electron energy = -3701.473728015880
Coulomb energy = 1688.735400269328
Exchange-Corr. energy = -116.556873072376
Nuclear repulsion energy = 1253.266877886806
Numeric. integr. density = 125.999981245804
Total iterative time = 58.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000007 0.000011 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000017 -0.000033 0.000002
3 C -0.613661 7.171172 -0.000012 0.000032 -0.000030 -0.000001
4 C 2.021932 7.027940 0.000202 0.000264 0.000037 -0.000000
5 C 3.218661 4.718551 0.000078 0.000212 -0.000603 0.000002
6 C 1.748806 2.510727 -0.000176 -0.000246 0.000034 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000061 -0.000002 -0.000003
8 C -2.343094 0.139900 0.000080 -0.000032 -0.000027 0.000003
9 O -4.656797 0.111619 0.000210 0.000064 0.000002 0.000001
10 C -0.773408 -2.168000 0.000235 -0.000062 0.000061 -0.000001
11 C 1.881999 -1.967092 -0.000141 0.000034 -0.000023 0.000002
12 O 3.056067 0.352549 -0.000409 0.000007 0.000027 -0.000005
13 C 3.657272 -4.051129 -0.000246 -0.000041 0.000019 -0.000000
14 O 6.027880 -3.743452 -0.000636 0.000049 0.000012 -0.000000
15 C 2.411674 -6.439820 0.000158 -0.000057 -0.000045 0.000000
16 C -0.206649 -6.691066 0.000580 0.000030 -0.000048 -0.000001
17 C -1.819867 -4.629075 0.000684 0.000073 0.000018 0.000002
18 O -4.423952 -4.976697 0.001138 -0.000052 -0.000008 -0.000003
19 H -5.063038 6.925179 0.000265 0.000004 -0.000016 0.000004
20 H -1.552268 8.992061 -0.000063 0.000001 -0.000006 -0.000000
21 H 3.124712 8.750341 0.000435 -0.000008 0.000011 0.000001
22 H 5.250345 4.541840 0.000156 -0.000240 0.000585 -0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 22 xyz: 2(-) wall time: 22681.9 date: Sun Jul 24 17:14:16 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89411E-08
Largest S eigenvalue : 9.04838E-06
Time after variat. SCF: 22684.2
Time prior to 1st pass: 22684.2
Total DFT energy = -876.028323288763
One electron energy = -3701.497762924623
Coulomb energy = 1688.746168688428
Exchange-Corr. energy = -116.556492250420
Nuclear repulsion energy = 1253.279763197852
Numeric. integr. density = 125.999981804886
Total iterative time = 58.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000004 0.000002 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000010 -0.000005 0.000002
3 C -0.613661 7.171172 -0.000012 0.000004 0.000054 -0.000000
4 C 2.021932 7.027940 0.000202 -0.000316 -0.000019 -0.000001
5 C 3.218661 4.718551 0.000078 -0.000255 0.000609 0.000002
6 C 1.748806 2.510727 -0.000176 0.000293 -0.000097 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000034 0.000092 -0.000003
8 C -2.343094 0.139900 0.000080 -0.000012 -0.000053 0.000003
9 O -4.656797 0.111619 0.000210 0.000076 0.000014 0.000001
10 C -0.773408 -2.168000 0.000235 -0.000064 0.000066 -0.000001
11 C 1.881999 -1.967092 -0.000141 0.000037 -0.000002 0.000002
12 O 3.056067 0.352549 -0.000409 -0.000012 -0.000027 -0.000005
13 C 3.657272 -4.051129 -0.000246 -0.000029 0.000018 -0.000000
14 O 6.027880 -3.743452 -0.000636 0.000040 0.000007 -0.000000
15 C 2.411674 -6.439820 0.000158 -0.000056 -0.000047 0.000000
16 C -0.206649 -6.691066 0.000580 0.000028 -0.000048 -0.000001
17 C -1.819867 -4.629075 0.000684 0.000071 0.000017 0.000002
18 O -4.423952 -4.976697 0.001138 -0.000054 -0.000008 -0.000003
19 H -5.063038 6.925179 0.000265 0.000009 -0.000016 0.000004
20 H -1.552268 8.992061 -0.000063 -0.000026 -0.000005 -0.000000
21 H 3.124712 8.750341 0.000435 0.000006 -0.000012 0.000001
22 H 5.250345 4.521840 0.000156 0.000265 -0.000561 -0.000000
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 22 xyz: 3(+) wall time: 22838.2 date: Sun Jul 24 17:16:53 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89227E-08
Largest S eigenvalue : 9.05177E-06
Time after variat. SCF: 22840.5
Time prior to 1st pass: 22840.5
Total DFT energy = -876.028324862760
One electron energy = -3701.485716692409
Coulomb energy = 1688.740783586868
Exchange-Corr. energy = -116.556682368250
Nuclear repulsion energy = 1253.273290611030
Numeric. integr. density = 125.999981522765
Total iterative time = 55.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000006 0.000006 -0.000015
2 C -2.063207 4.978955 -0.000244 0.000014 -0.000018 -0.000004
3 C -0.613661 7.171172 -0.000012 0.000019 0.000013 0.000067
4 C 2.021932 7.027940 0.000202 -0.000025 0.000006 0.000011
5 C 3.218661 4.718551 0.000078 -0.000024 0.000003 -0.000300
6 C 1.748806 2.510727 -0.000176 0.000024 -0.000028 0.000043
7 C -0.909701 2.563871 -0.000213 -0.000047 0.000044 0.000036
8 C -2.343094 0.139900 0.000080 -0.000022 -0.000040 0.000004
9 O -4.656797 0.111619 0.000210 0.000070 0.000008 0.000000
10 C -0.773408 -2.168000 0.000235 -0.000063 0.000063 -0.000000
11 C 1.881999 -1.967092 -0.000141 0.000035 -0.000013 -0.000004
12 O 3.056067 0.352549 -0.000409 -0.000002 -0.000002 -0.000035
13 C 3.657272 -4.051129 -0.000246 -0.000035 0.000018 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000045 0.000009 -0.000002
15 C 2.411674 -6.439820 0.000158 -0.000057 -0.000046 0.000000
16 C -0.206649 -6.691066 0.000580 0.000029 -0.000048 -0.000001
17 C -1.819867 -4.629075 0.000684 0.000072 0.000018 0.000002
18 O -4.423952 -4.976697 0.001138 -0.000053 -0.000009 -0.000003
19 H -5.063038 6.925179 0.000265 0.000006 -0.000016 0.000006
20 H -1.552268 8.992061 -0.000063 -0.000013 -0.000005 0.000008
21 H 3.124712 8.750341 0.000435 -0.000001 -0.000000 -0.000045
22 H 5.250345 4.531840 0.010156 0.000013 0.000013 0.000228
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 22 xyz: 3(-) wall time: 22987.2 date: Sun Jul 24 17:19:22 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89228E-08
Largest S eigenvalue : 9.05177E-06
Time after variat. SCF: 22989.4
Time prior to 1st pass: 22989.5
Total DFT energy = -876.028324858594
One electron energy = -3701.485725696382
Coulomb energy = 1688.740789559387
Exchange-Corr. energy = -116.556682484251
Nuclear repulsion energy = 1253.273293762651
Numeric. integr. density = 125.999981523073
Total iterative time = 59.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000006 0.000006 -0.000001
2 C -2.063207 4.978955 -0.000244 0.000014 -0.000018 0.000008
3 C -0.613661 7.171172 -0.000012 0.000019 0.000013 -0.000068
4 C 2.021932 7.027940 0.000202 -0.000025 0.000006 -0.000012
5 C 3.218661 4.718551 0.000078 -0.000024 0.000004 0.000304
6 C 1.748806 2.510727 -0.000176 0.000024 -0.000028 -0.000037
7 C -0.909701 2.563871 -0.000213 -0.000047 0.000044 -0.000043
8 C -2.343094 0.139900 0.000080 -0.000022 -0.000040 0.000002
9 O -4.656797 0.111619 0.000210 0.000070 0.000008 0.000001
10 C -0.773408 -2.168000 0.000235 -0.000063 0.000063 -0.000001
11 C 1.881999 -1.967092 -0.000141 0.000035 -0.000013 0.000008
12 O 3.056067 0.352549 -0.000409 -0.000002 -0.000002 0.000025
13 C 3.657272 -4.051129 -0.000246 -0.000035 0.000018 -0.000001
14 O 6.027880 -3.743452 -0.000636 0.000045 0.000009 0.000002
15 C 2.411674 -6.439820 0.000158 -0.000057 -0.000046 0.000000
16 C -0.206649 -6.691066 0.000580 0.000029 -0.000048 -0.000001
17 C -1.819867 -4.629075 0.000684 0.000072 0.000018 0.000002
18 O -4.423952 -4.976697 0.001138 -0.000053 -0.000009 -0.000003
19 H -5.063038 6.925179 0.000265 0.000006 -0.000016 0.000002
20 H -1.552268 8.992061 -0.000063 -0.000013 -0.000005 -0.000009
21 H 3.124712 8.750341 0.000435 -0.000001 -0.000000 0.000047
22 H 5.250345 4.531840 -0.009844 0.000013 0.000012 -0.000228
23 H 3.601325 -8.104485 0.000102 0.000000 0.000000 0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 23 xyz: 1(+) wall time: 23142.7 date: Sun Jul 24 17:21:57 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89265E-08
Largest S eigenvalue : 9.05272E-06
Time after variat. SCF: 23145.0
Time prior to 1st pass: 23145.0
Total DFT energy = -876.028317297802
One electron energy = -3701.450438848578
Coulomb energy = 1688.719605374106
Exchange-Corr. energy = -116.555327867289
Nuclear repulsion energy = 1253.257844043959
Numeric. integr. density = 125.999981850503
Total iterative time = 59.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000008 0.000006 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000020 -0.000030 0.000002
3 C -0.613661 7.171172 -0.000012 0.000015 0.000012 -0.000000
4 C 2.021932 7.027940 0.000202 -0.000016 0.000003 -0.000001
5 C 3.218661 4.718551 0.000078 -0.000018 -0.000006 0.000002
6 C 1.748806 2.510727 -0.000176 0.000009 -0.000038 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000033 0.000033 -0.000003
8 C -2.343094 0.139900 0.000080 -0.000014 -0.000048 0.000003
9 O -4.656797 0.111619 0.000210 0.000072 0.000010 0.000001
10 C -0.773408 -2.168000 0.000235 -0.000037 0.000074 -0.000001
11 C 1.881999 -1.967092 -0.000141 0.000001 -0.000005 0.000002
12 O 3.056067 0.352549 -0.000409 -0.000006 -0.000024 -0.000005
13 C 3.657272 -4.051129 -0.000246 0.000071 -0.000072 -0.000000
14 O 6.027880 -3.743452 -0.000636 0.000051 0.000023 -0.000000
15 C 2.411674 -6.439820 0.000158 -0.001493 0.001224 0.000000
16 C -0.206649 -6.691066 0.000580 -0.000120 0.000216 -0.000001
17 C -1.819867 -4.629075 0.000684 0.000027 0.000011 0.000002
18 O -4.423952 -4.976697 0.001138 -0.000071 0.000005 -0.000003
19 H -5.063038 6.925179 0.000265 0.000005 -0.000013 0.000004
20 H -1.552268 8.992061 -0.000063 -0.000015 -0.000001 -0.000000
21 H 3.124712 8.750341 0.000435 0.000001 0.000002 0.000001
22 H 5.250345 4.531840 0.000156 -0.000000 0.000015 -0.000000
23 H 3.611325 -8.104485 0.000102 0.001563 -0.001373 -0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 23 xyz: 1(-) wall time: 23306.3 date: Sun Jul 24 17:24:41 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89182E-08
Largest S eigenvalue : 9.05080E-06
Time after variat. SCF: 23308.6
Time prior to 1st pass: 23308.6
Total DFT energy = -876.028317671221
One electron energy = -3701.520803063372
Coulomb energy = 1688.761674826127
Exchange-Corr. energy = -116.558049058989
Nuclear repulsion energy = 1253.288859625012
Numeric. integr. density = 125.999981190696
Total iterative time = 55.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000005 0.000007 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000009 -0.000010 0.000002
3 C -0.613661 7.171172 -0.000012 0.000022 0.000013 -0.000000
4 C 2.021932 7.027940 0.000202 -0.000030 0.000008 -0.000000
5 C 3.218661 4.718551 0.000078 -0.000015 0.000008 0.000002
6 C 1.748806 2.510727 -0.000176 0.000036 -0.000019 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000056 0.000051 -0.000003
8 C -2.343094 0.139900 0.000080 -0.000025 -0.000034 0.000003
9 O -4.656797 0.111619 0.000210 0.000064 0.000006 0.000001
10 C -0.773408 -2.168000 0.000235 -0.000077 0.000060 -0.000001
11 C 1.881999 -1.967092 -0.000141 0.000062 -0.000013 0.000002
12 O 3.056067 0.352549 -0.000409 -0.000001 0.000015 -0.000005
13 C 3.657272 -4.051129 -0.000246 -0.000132 0.000122 -0.000000
14 O 6.027880 -3.743452 -0.000636 0.000030 -0.000006 -0.000000
15 C 2.411674 -6.439820 0.000158 0.001390 -0.001343 0.000000
16 C -0.206649 -6.691066 0.000580 0.000171 -0.000315 -0.000001
17 C -1.819867 -4.629075 0.000684 0.000119 0.000030 0.000002
18 O -4.423952 -4.976697 0.001138 -0.000037 -0.000022 -0.000003
19 H -5.063038 6.925179 0.000265 0.000007 -0.000018 0.000004
20 H -1.552268 8.992061 -0.000063 -0.000011 -0.000008 -0.000000
21 H 3.124712 8.750341 0.000435 -0.000003 -0.000004 0.000001
22 H 5.250345 4.531840 0.000156 0.000007 0.000012 -0.000000
23 H 3.591325 -8.104485 0.000102 -0.001512 0.001442 -0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 23 xyz: 2(+) wall time: 23457.5 date: Sun Jul 24 17:27:12 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89106E-08
Largest S eigenvalue : 9.04837E-06
Time after variat. SCF: 23459.9
Time prior to 1st pass: 23460.0
Total DFT energy = -876.028311880448
One electron energy = -3701.544190282343
Coulomb energy = 1688.773511412267
Exchange-Corr. energy = -116.558350375206
Nuclear repulsion energy = 1253.300717364834
Numeric. integr. density = 125.999981388325
Total iterative time = 58.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000004 0.000007 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000005 -0.000007 0.000002
3 C -0.613661 7.171172 -0.000012 0.000024 0.000015 -0.000000
4 C 2.021932 7.027940 0.000202 -0.000032 0.000006 -0.000000
5 C 3.218661 4.718551 0.000078 -0.000011 0.000010 0.000002
6 C 1.748806 2.510727 -0.000176 0.000041 -0.000021 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000062 0.000056 -0.000003
8 C -2.343094 0.139900 0.000080 -0.000029 -0.000030 0.000003
9 O -4.656797 0.111619 0.000210 0.000059 0.000007 0.000001
10 C -0.773408 -2.168000 0.000235 -0.000097 0.000052 -0.000001
11 C 1.881999 -1.967092 -0.000141 0.000029 -0.000070 0.000002
12 O 3.056067 0.352549 -0.000409 0.000020 -0.000010 -0.000005
13 C 3.657272 -4.051129 -0.000246 0.000200 -0.000192 -0.000000
14 O 6.027880 -3.743452 -0.000636 0.000027 0.000053 -0.000000
15 C 2.411674 -6.439820 0.000158 0.001223 -0.002475 0.000000
16 C -0.206649 -6.691066 0.000580 0.000001 -0.000000 -0.000001
17 C -1.819867 -4.629075 0.000684 0.000068 0.000015 0.000002
18 O -4.423952 -4.976697 0.001138 -0.000061 -0.000014 -0.000003
19 H -5.063038 6.925179 0.000265 0.000006 -0.000018 0.000004
20 H -1.552268 8.992061 -0.000063 -0.000011 -0.000009 -0.000000
21 H 3.124712 8.750341 0.000435 -0.000003 -0.000005 0.000001
22 H 5.250345 4.531840 0.000156 0.000008 0.000012 -0.000000
23 H 3.601325 -8.094485 0.000102 -0.001407 0.002585 -0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 23 xyz: 2(-) wall time: 23613.1 date: Sun Jul 24 17:29:47 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89339E-08
Largest S eigenvalue : 9.05518E-06
Time after variat. SCF: 23615.3
Time prior to 1st pass: 23615.4
Total DFT energy = -876.028312618174
One electron energy = -3701.427250201519
Coulomb energy = 1688.707897381296
Exchange-Corr. energy = -116.555038617766
Nuclear repulsion energy = 1253.246078819815
Numeric. integr. density = 125.999981664164
Total iterative time = 77.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000009 0.000005 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000024 -0.000032 0.000002
3 C -0.613661 7.171172 -0.000012 0.000014 0.000009 -0.000000
4 C 2.021932 7.027940 0.000202 -0.000016 0.000005 -0.000000
5 C 3.218661 4.718551 0.000078 -0.000021 -0.000006 0.000002
6 C 1.748806 2.510727 -0.000176 0.000005 -0.000037 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000029 0.000030 -0.000003
8 C -2.343094 0.139900 0.000080 -0.000013 -0.000051 0.000003
9 O -4.656797 0.111619 0.000210 0.000079 0.000009 0.000001
10 C -0.773408 -2.168000 0.000235 -0.000021 0.000079 -0.000001
11 C 1.881999 -1.967092 -0.000141 0.000036 0.000049 0.000002
12 O 3.056067 0.352549 -0.000409 -0.000026 0.000002 -0.000005
13 C 3.657272 -4.051129 -0.000246 -0.000263 0.000236 -0.000000
14 O 6.027880 -3.743452 -0.000636 0.000058 -0.000035 -0.000000
15 C 2.411674 -6.439820 0.000158 -0.001286 0.002334 0.000000
16 C -0.206649 -6.691066 0.000580 0.000048 -0.000094 -0.000001
17 C -1.819867 -4.629075 0.000684 0.000077 0.000023 0.000002
18 O -4.423952 -4.976697 0.001138 -0.000046 -0.000003 -0.000003
19 H -5.063038 6.925179 0.000265 0.000005 -0.000013 0.000004
20 H -1.552268 8.992061 -0.000063 -0.000014 -0.000001 -0.000000
21 H 3.124712 8.750341 0.000435 0.000001 0.000003 0.000001
22 H 5.250345 4.531840 0.000156 0.000000 0.000015 -0.000000
23 H 3.601325 -8.114485 0.000102 0.001419 -0.002495 -0.000000
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 23 xyz: 3(+) wall time: 23785.9 date: Sun Jul 24 17:32:40 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89225E-08
Largest S eigenvalue : 9.05199E-06
Time after variat. SCF: 23788.1
Time prior to 1st pass: 23788.2
Total DFT energy = -876.028324956261
One electron energy = -3701.485729363125
Coulomb energy = 1688.740792566391
Exchange-Corr. energy = -116.556682900115
Nuclear repulsion energy = 1253.273294740588
Numeric. integr. density = 125.999981520091
Total iterative time = 59.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000006 0.000006 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000014 -0.000019 0.000003
3 C -0.613661 7.171172 -0.000012 0.000019 0.000013 -0.000001
4 C 2.021932 7.027940 0.000202 -0.000025 0.000006 0.000000
5 C 3.218661 4.718551 0.000078 -0.000016 0.000003 0.000002
6 C 1.748806 2.510727 -0.000176 0.000024 -0.000029 -0.000004
7 C -0.909701 2.563871 -0.000213 -0.000047 0.000043 -0.000002
8 C -2.343094 0.139900 0.000080 -0.000021 -0.000041 -0.000000
9 O -4.656797 0.111619 0.000210 0.000069 0.000008 0.000001
10 C -0.773408 -2.168000 0.000235 -0.000062 0.000064 -0.000012
11 C 1.881999 -1.967092 -0.000141 0.000035 -0.000013 0.000065
12 O 3.056067 0.352549 -0.000409 -0.000002 -0.000002 -0.000015
13 C 3.657272 -4.051129 -0.000246 -0.000035 0.000019 0.000065
14 O 6.027880 -3.743452 -0.000636 0.000044 0.000009 -0.000042
15 C 2.411674 -6.439820 0.000158 -0.000061 -0.000039 -0.000300
16 C -0.206649 -6.691066 0.000580 0.000029 -0.000048 0.000008
17 C -1.819867 -4.629075 0.000684 0.000073 0.000019 0.000053
18 O -4.423952 -4.976697 0.001138 -0.000054 -0.000009 0.000009
19 H -5.063038 6.925179 0.000265 0.000006 -0.000016 0.000004
20 H -1.552268 8.992061 -0.000063 -0.000013 -0.000005 -0.000000
21 H 3.124712 8.750341 0.000435 -0.000001 -0.000001 0.000001
22 H 5.250345 4.531840 0.000156 0.000005 0.000013 -0.000000
23 H 3.601325 -8.104485 0.010102 0.000032 0.000017 0.000210
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 23 xyz: 3(-) wall time: 23935.0 date: Sun Jul 24 17:35:09 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89225E-08
Largest S eigenvalue : 9.05198E-06
Time after variat. SCF: 23937.2
Time prior to 1st pass: 23937.3
Total DFT energy = -876.028324949027
One electron energy = -3701.485730611480
Coulomb energy = 1688.740794069410
Exchange-Corr. energy = -116.556682642490
Nuclear repulsion energy = 1253.273294235533
Numeric. integr. density = 125.999981519662
Total iterative time = 55.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000006 0.000006 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000014 -0.000019 0.000001
3 C -0.613661 7.171172 -0.000012 0.000019 0.000013 -0.000000
4 C 2.021932 7.027940 0.000202 -0.000025 0.000006 -0.000001
5 C 3.218661 4.718551 0.000078 -0.000016 0.000003 0.000002
6 C 1.748806 2.510727 -0.000176 0.000024 -0.000029 0.000010
7 C -0.909701 2.563871 -0.000213 -0.000047 0.000043 -0.000005
8 C -2.343094 0.139900 0.000080 -0.000021 -0.000040 0.000006
9 O -4.656797 0.111619 0.000210 0.000069 0.000008 0.000001
10 C -0.773408 -2.168000 0.000235 -0.000062 0.000064 0.000010
11 C 1.881999 -1.967092 -0.000141 0.000035 -0.000013 -0.000061
12 O 3.056067 0.352549 -0.000409 -0.000002 -0.000002 0.000006
13 C 3.657272 -4.051129 -0.000246 -0.000035 0.000019 -0.000066
14 O 6.027880 -3.743452 -0.000636 0.000044 0.000009 0.000042
15 C 2.411674 -6.439820 0.000158 -0.000061 -0.000039 0.000300
16 C -0.206649 -6.691066 0.000580 0.000029 -0.000048 -0.000011
17 C -1.819867 -4.629075 0.000684 0.000073 0.000019 -0.000050
18 O -4.423952 -4.976697 0.001138 -0.000054 -0.000009 -0.000014
19 H -5.063038 6.925179 0.000265 0.000006 -0.000016 0.000004
20 H -1.552268 8.992061 -0.000063 -0.000013 -0.000005 -0.000000
21 H 3.124712 8.750341 0.000435 -0.000001 -0.000001 0.000001
22 H 5.250345 4.531840 0.000156 0.000005 0.000013 -0.000000
23 H 3.601325 -8.104485 -0.009898 0.000032 0.000017 -0.000211
24 H -1.030522 -8.574320 0.000825 0.000000 0.000000 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 24 xyz: 1(+) wall time: 24083.4 date: Sun Jul 24 17:37:38 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89196E-08
Largest S eigenvalue : 9.06194E-06
Time after variat. SCF: 24085.7
Time prior to 1st pass: 24085.7
Total DFT energy = -876.028320681790
One electron energy = -3701.504516641925
Coulomb energy = 1688.752168839307
Exchange-Corr. energy = -116.557534181112
Nuclear repulsion energy = 1253.281561301939
Numeric. integr. density = 125.999981622705
Total iterative time = 55.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000003 0.000006 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000009 -0.000014 0.000002
3 C -0.613661 7.171172 -0.000012 0.000022 0.000014 -0.000001
4 C 2.021932 7.027940 0.000202 -0.000031 0.000010 -0.000000
5 C 3.218661 4.718551 0.000078 -0.000015 0.000004 0.000002
6 C 1.748806 2.510727 -0.000176 0.000024 -0.000023 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000054 0.000051 -0.000003
8 C -2.343094 0.139900 0.000080 -0.000025 -0.000032 0.000003
9 O -4.656797 0.111619 0.000210 0.000077 0.000007 0.000001
10 C -0.773408 -2.168000 0.000235 -0.000091 0.000074 -0.000001
11 C 1.881999 -1.967092 -0.000141 0.000030 -0.000011 0.000002
12 O 3.056067 0.352549 -0.000409 0.000006 -0.000003 -0.000005
13 C 3.657272 -4.051129 -0.000246 -0.000090 0.000041 -0.000000
14 O 6.027880 -3.743452 -0.000636 0.000048 -0.000007 -0.000000
15 C 2.411674 -6.439820 0.000158 -0.000150 -0.000374 0.000000
16 C -0.206649 -6.691066 0.000580 -0.000929 -0.000956 -0.000001
17 C -1.819867 -4.629075 0.000684 0.000127 0.000168 0.000002
18 O -4.423952 -4.976697 0.001138 -0.000001 0.000014 -0.000003
19 H -5.063038 6.925179 0.000265 0.000007 -0.000017 0.000004
20 H -1.552268 8.992061 -0.000063 -0.000012 -0.000007 -0.000000
21 H 3.124712 8.750341 0.000435 -0.000001 -0.000001 0.000001
22 H 5.250345 4.531840 0.000156 0.000010 0.000012 -0.000000
23 H 3.601325 -8.104485 0.000102 0.000036 0.000033 -0.000000
24 H -1.020522 -8.574320 0.000825 0.001013 0.001042 -0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 24 xyz: 1(-) wall time: 24228.9 date: Sun Jul 24 17:40:03 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89252E-08
Largest S eigenvalue : 9.04149E-06
Time after variat. SCF: 24231.3
Time prior to 1st pass: 24231.3
Total DFT energy = -876.028320697354
One electron energy = -3701.466827642055
Coulomb energy = 1688.729239539952
Exchange-Corr. energy = -116.555836886460
Nuclear repulsion energy = 1253.265104291208
Numeric. integr. density = 125.999981426685
Total iterative time = 51.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000010 0.000007 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000019 -0.000022 0.000002
3 C -0.613661 7.171172 -0.000012 0.000017 0.000013 -0.000000
4 C 2.021932 7.027940 0.000202 -0.000019 0.000002 -0.000001
5 C 3.218661 4.718551 0.000078 -0.000018 0.000001 0.000002
6 C 1.748806 2.510727 -0.000176 0.000024 -0.000033 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000039 0.000036 -0.000003
8 C -2.343094 0.139900 0.000080 -0.000020 -0.000048 0.000003
9 O -4.656797 0.111619 0.000210 0.000061 0.000009 0.000001
10 C -0.773408 -2.168000 0.000235 -0.000030 0.000057 -0.000001
11 C 1.881999 -1.967092 -0.000141 0.000039 -0.000013 0.000002
12 O 3.056067 0.352549 -0.000409 -0.000010 -0.000003 -0.000005
13 C 3.657272 -4.051129 -0.000246 0.000026 -0.000003 -0.000000
14 O 6.027880 -3.743452 -0.000636 0.000034 0.000025 -0.000000
15 C 2.411674 -6.439820 0.000158 0.000045 0.000285 0.000000
16 C -0.206649 -6.691066 0.000580 0.000992 0.000849 -0.000001
17 C -1.819867 -4.629075 0.000684 0.000010 -0.000124 0.000002
18 O -4.423952 -4.976697 0.001138 -0.000104 -0.000031 -0.000003
19 H -5.063038 6.925179 0.000265 0.000005 -0.000015 0.000004
20 H -1.552268 8.992061 -0.000063 -0.000013 -0.000005 -0.000000
21 H 3.124712 8.750341 0.000435 -0.000002 -0.000001 0.000001
22 H 5.250345 4.531840 0.000156 -0.000001 0.000014 -0.000000
23 H 3.601325 -8.104485 0.000102 0.000019 0.000011 -0.000000
24 H -1.040522 -8.574320 0.000825 -0.001018 -0.000994 -0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 24 xyz: 2(+) wall time: 24381.4 date: Sun Jul 24 17:42:36 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89286E-08
Largest S eigenvalue : 9.05401E-06
Time after variat. SCF: 24383.7
Time prior to 1st pass: 24383.7
Total DFT energy = -876.028309895668
One electron energy = -3701.550267270865
Coulomb energy = 1688.776852779474
Exchange-Corr. energy = -116.558586096095
Nuclear repulsion energy = 1253.303690691819
Numeric. integr. density = 125.999981473600
Total iterative time = 52.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000002 0.000006 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000001 -0.000006 0.000002
3 C -0.613661 7.171172 -0.000012 0.000023 0.000015 -0.000000
4 C 2.021932 7.027940 0.000202 -0.000033 0.000009 -0.000000
5 C 3.218661 4.718551 0.000078 -0.000011 0.000011 0.000002
6 C 1.748806 2.510727 -0.000176 0.000047 -0.000023 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000061 0.000051 -0.000003
8 C -2.343094 0.139900 0.000080 -0.000052 -0.000033 0.000003
9 O -4.656797 0.111619 0.000210 0.000073 0.000009 0.000001
10 C -0.773408 -2.168000 0.000235 -0.000046 0.000006 -0.000001
11 C 1.881999 -1.967092 -0.000141 0.000065 -0.000014 0.000002
12 O 3.056067 0.352549 -0.000409 0.000008 0.000010 -0.000005
13 C 3.657272 -4.051129 -0.000246 -0.000048 0.000016 -0.000000
14 O 6.027880 -3.743452 -0.000636 0.000059 0.000004 -0.000000
15 C 2.411674 -6.439820 0.000158 -0.000080 -0.000071 0.000000
16 C -0.206649 -6.691066 0.000580 -0.000871 -0.002819 -0.000001
17 C -1.819867 -4.629075 0.000684 -0.000094 -0.000219 0.000002
18 O -4.423952 -4.976697 0.001138 -0.000051 0.000009 -0.000003
19 H -5.063038 6.925179 0.000265 0.000007 -0.000018 0.000004
20 H -1.552268 8.992061 -0.000063 -0.000011 -0.000009 -0.000000
21 H 3.124712 8.750341 0.000435 -0.000002 -0.000003 0.000001
22 H 5.250345 4.531840 0.000156 0.000011 0.000012 -0.000000
23 H 3.601325 -8.104485 0.000102 0.000014 0.000048 -0.000000
24 H -1.030522 -8.564320 0.000825 0.001037 0.003025 -0.000001
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 24 xyz: 2(-) wall time: 24532.7 date: Sun Jul 24 17:45:07 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89160E-08
Largest S eigenvalue : 9.04960E-06
Time after variat. SCF: 24535.0
Time prior to 1st pass: 24535.1
Total DFT energy = -876.028310823144
One electron energy = -3701.421251688838
Coulomb energy = 1688.704601136253
Exchange-Corr. energy = -116.554804905380
Nuclear repulsion energy = 1253.243144634821
Numeric. integr. density = 125.999981575416
Total iterative time = 52.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000010 0.000006 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000028 -0.000031 0.000002
3 C -0.613661 7.171172 -0.000012 0.000015 0.000011 -0.000000
4 C 2.021932 7.027940 0.000202 -0.000017 0.000004 -0.000001
5 C 3.218661 4.718551 0.000078 -0.000020 -0.000006 0.000002
6 C 1.748806 2.510727 -0.000176 0.000000 -0.000034 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000033 0.000037 -0.000003
8 C -2.343094 0.139900 0.000080 0.000007 -0.000047 0.000003
9 O -4.656797 0.111619 0.000210 0.000068 0.000006 0.000001
10 C -0.773408 -2.168000 0.000235 -0.000078 0.000123 -0.000001
11 C 1.881999 -1.967092 -0.000141 0.000002 -0.000013 0.000002
12 O 3.056067 0.352549 -0.000409 -0.000013 -0.000015 -0.000005
13 C 3.657272 -4.051129 -0.000246 -0.000020 0.000023 -0.000000
14 O 6.027880 -3.743452 -0.000636 0.000029 0.000014 -0.000000
15 C 2.411674 -6.439820 0.000158 -0.000025 -0.000017 0.000000
16 C -0.206649 -6.691066 0.000580 0.000886 0.002647 -0.000001
17 C -1.819867 -4.629075 0.000684 0.000231 0.000258 0.000002
18 O -4.423952 -4.976697 0.001138 -0.000054 -0.000024 -0.000003
19 H -5.063038 6.925179 0.000265 0.000005 -0.000014 0.000004
20 H -1.552268 8.992061 -0.000063 -0.000014 -0.000002 -0.000000
21 H 3.124712 8.750341 0.000435 -0.000000 0.000001 0.000001
22 H 5.250345 4.531840 0.000156 -0.000001 0.000015 -0.000000
23 H 3.601325 -8.104485 0.000102 0.000042 -0.000004 -0.000000
24 H -1.030522 -8.584320 0.000825 -0.000995 -0.002909 0.000000
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 24 xyz: 3(+) wall time: 24682.0 date: Sun Jul 24 17:47:36 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89229E-08
Largest S eigenvalue : 9.05209E-06
Time after variat. SCF: 24684.3
Time prior to 1st pass: 24684.3
Total DFT energy = -876.028324960193
One electron energy = -3701.485724998461
Coulomb energy = 1688.740791068525
Exchange-Corr. energy = -116.556681815669
Nuclear repulsion energy = 1253.273290785412
Numeric. integr. density = 125.999981509599
Total iterative time = 59.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000007 0.000006 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000014 -0.000019 0.000003
3 C -0.613661 7.171172 -0.000012 0.000019 0.000013 0.000000
4 C 2.021932 7.027940 0.000202 -0.000024 0.000005 -0.000000
5 C 3.218661 4.718551 0.000078 -0.000016 0.000002 0.000003
6 C 1.748806 2.510727 -0.000176 0.000024 -0.000029 0.000002
7 C -0.909701 2.563871 -0.000213 -0.000046 0.000043 -0.000008
8 C -2.343094 0.139900 0.000080 -0.000020 -0.000041 0.000009
9 O -4.656797 0.111619 0.000210 0.000068 0.000008 -0.000000
10 C -0.773408 -2.168000 0.000235 -0.000060 0.000065 0.000042
11 C 1.881999 -1.967092 -0.000141 0.000034 -0.000012 -0.000005
12 O 3.056067 0.352549 -0.000409 -0.000003 -0.000003 -0.000007
13 C 3.657272 -4.051129 -0.000246 -0.000035 0.000020 0.000063
14 O 6.027880 -3.743452 -0.000636 0.000043 0.000009 -0.000006
15 C 2.411674 -6.439820 0.000158 -0.000056 -0.000046 0.000029
16 C -0.206649 -6.691066 0.000580 0.000032 -0.000042 -0.000301
17 C -1.819867 -4.629075 0.000684 0.000074 0.000019 0.000047
18 O -4.423952 -4.976697 0.001138 -0.000055 -0.000009 -0.000048
19 H -5.063038 6.925179 0.000265 0.000006 -0.000016 0.000004
20 H -1.552268 8.992061 -0.000063 -0.000013 -0.000005 -0.000000
21 H 3.124712 8.750341 0.000435 -0.000001 -0.000000 0.000001
22 H 5.250345 4.531840 0.000156 0.000004 0.000013 -0.000000
23 H 3.601325 -8.104485 0.000102 0.000028 0.000023 -0.000040
24 H -1.030522 -8.574320 0.010825 -0.000002 0.000015 0.000209
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 24 xyz: 3(-) wall time: 24834.9 date: Sun Jul 24 17:50:09 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89234E-08
Largest S eigenvalue : 9.05211E-06
Time after variat. SCF: 24837.2
Time prior to 1st pass: 24837.2
Total DFT energy = -876.028324955307
One electron energy = -3701.485741178597
Coulomb energy = 1688.740801483343
Exchange-Corr. energy = -116.556682387017
Nuclear repulsion energy = 1253.273297126965
Numeric. integr. density = 125.999981511234
Total iterative time = 59.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000007 0.000006 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000014 -0.000019 0.000001
3 C -0.613661 7.171172 -0.000012 0.000019 0.000013 -0.000001
4 C 2.021932 7.027940 0.000202 -0.000024 0.000005 -0.000001
5 C 3.218661 4.718551 0.000078 -0.000016 0.000002 0.000001
6 C 1.748806 2.510727 -0.000176 0.000024 -0.000029 0.000004
7 C -0.909701 2.563871 -0.000213 -0.000046 0.000043 0.000002
8 C -2.343094 0.139900 0.000080 -0.000020 -0.000041 -0.000004
9 O -4.656797 0.111619 0.000210 0.000068 0.000008 0.000002
10 C -0.773408 -2.168000 0.000235 -0.000060 0.000065 -0.000044
11 C 1.881999 -1.967092 -0.000141 0.000034 -0.000012 0.000009
12 O 3.056067 0.352549 -0.000409 -0.000003 -0.000003 -0.000003
13 C 3.657272 -4.051129 -0.000246 -0.000035 0.000020 -0.000064
14 O 6.027880 -3.743452 -0.000636 0.000043 0.000009 0.000006
15 C 2.411674 -6.439820 0.000158 -0.000056 -0.000046 -0.000028
16 C -0.206649 -6.691066 0.000580 0.000031 -0.000042 0.000299
17 C -1.819867 -4.629075 0.000684 0.000074 0.000019 -0.000043
18 O -4.423952 -4.976697 0.001138 -0.000055 -0.000009 0.000042
19 H -5.063038 6.925179 0.000265 0.000006 -0.000016 0.000004
20 H -1.552268 8.992061 -0.000063 -0.000013 -0.000005 0.000000
21 H 3.124712 8.750341 0.000435 -0.000001 -0.000000 0.000001
22 H 5.250345 4.531840 0.000156 0.000004 0.000013 -0.000000
23 H 3.601325 -8.104485 0.000102 0.000028 0.000023 0.000039
24 H -1.030522 -8.574320 -0.009175 -0.000002 0.000016 -0.000210
25 H -4.696309 -6.772607 0.002572 0.000000 0.000000 0.000000
atom: 25 xyz: 1(+) wall time: 24994.9 date: Sun Jul 24 17:52:49 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.90004E-08
Largest S eigenvalue : 9.05181E-06
Time after variat. SCF: 24997.1
Time prior to 1st pass: 24997.2
Total DFT energy = -876.028321847630
One electron energy = -3701.512902735343
Coulomb energy = 1688.750764486041
Exchange-Corr. energy = -116.556751082679
Nuclear repulsion energy = 1253.290567484351
Numeric. integr. density = 125.999981753550
Total iterative time = 59.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000006 0.000006 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000015 -0.000016 0.000002
3 C -0.613661 7.171172 -0.000012 0.000020 0.000011 -0.000000
4 C 2.021932 7.027940 0.000202 -0.000030 0.000010 -0.000000
5 C 3.218661 4.718551 0.000078 -0.000016 0.000007 0.000002
6 C 1.748806 2.510727 -0.000176 0.000025 -0.000031 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000053 0.000050 -0.000003
8 C -2.343094 0.139900 0.000080 -0.000039 -0.000039 0.000003
9 O -4.656797 0.111619 0.000210 0.000091 0.000022 0.000001
10 C -0.773408 -2.168000 0.000235 -0.000161 0.000064 -0.000001
11 C 1.881999 -1.967092 -0.000141 0.000038 -0.000030 0.000002
12 O 3.056067 0.352549 -0.000409 -0.000004 0.000011 -0.000005
13 C 3.657272 -4.051129 -0.000246 -0.000052 0.000016 -0.000000
14 O 6.027880 -3.743452 -0.000636 0.000077 0.000014 -0.000000
15 C 2.411674 -6.439820 0.000158 -0.000071 -0.000054 0.000000
16 C -0.206649 -6.691066 0.000580 0.000048 -0.000070 -0.000001
17 C -1.819867 -4.629075 0.000684 -0.000110 -0.000492 0.000002
18 O -4.423952 -4.976697 0.001138 -0.000517 -0.000306 -0.000002
19 H -5.063038 6.925179 0.000265 0.000009 -0.000017 0.000004
20 H -1.552268 8.992061 -0.000063 -0.000011 -0.000008 -0.000000
21 H 3.124712 8.750341 0.000435 -0.000001 -0.000002 0.000001
22 H 5.250345 4.531840 0.000156 0.000010 0.000012 -0.000000
23 H 3.601325 -8.104485 0.000102 0.000033 0.000019 -0.000000
24 H -1.030522 -8.574320 0.000825 0.000002 0.000049 -0.000000
25 H -4.686309 -6.772607 0.002572 0.000703 0.000773 0.000002
atom: 25 xyz: 1(-) wall time: 25147.9 date: Sun Jul 24 17:55:22 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.88433E-08
Largest S eigenvalue : 9.05170E-06
Time after variat. SCF: 25150.1
Time prior to 1st pass: 25150.2
Total DFT energy = -876.028321777420
One electron energy = -3701.458517067872
Coulomb energy = 1688.730801420041
Exchange-Corr. energy = -116.556641316727
Nuclear repulsion energy = 1253.256035187139
Numeric. integr. density = 125.999981284524
Total iterative time = 56.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000006 0.000007 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000013 -0.000021 0.000002
3 C -0.613661 7.171172 -0.000012 0.000018 0.000014 -0.000000
4 C 2.021932 7.027940 0.000202 -0.000019 0.000001 -0.000001
5 C 3.218661 4.718551 0.000078 -0.000016 -0.000003 0.000002
6 C 1.748806 2.510727 -0.000176 0.000023 -0.000025 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000039 0.000037 -0.000003
8 C -2.343094 0.139900 0.000080 -0.000001 -0.000043 0.000003
9 O -4.656797 0.111619 0.000210 0.000043 -0.000005 0.000001
10 C -0.773408 -2.168000 0.000235 0.000042 0.000069 -0.000001
11 C 1.881999 -1.967092 -0.000141 0.000032 0.000004 0.000002
12 O 3.056067 0.352549 -0.000409 -0.000003 -0.000018 -0.000005
13 C 3.657272 -4.051129 -0.000246 -0.000015 0.000023 -0.000000
14 O 6.027880 -3.743452 -0.000636 0.000005 0.000004 -0.000000
15 C 2.411674 -6.439820 0.000158 -0.000040 -0.000036 0.000000
16 C -0.206649 -6.691066 0.000580 0.000007 -0.000031 -0.000001
17 C -1.819867 -4.629075 0.000684 0.000258 0.000530 0.000002
18 O -4.423952 -4.976697 0.001138 0.000416 0.000305 -0.000003
19 H -5.063038 6.925179 0.000265 0.000002 -0.000014 0.000004
20 H -1.552268 8.992061 -0.000063 -0.000015 -0.000002 -0.000000
21 H 3.124712 8.750341 0.000435 -0.000001 0.000000 0.000001
22 H 5.250345 4.531840 0.000156 -0.000001 0.000015 -0.000000
23 H 3.601325 -8.104485 0.000102 0.000022 0.000027 -0.000000
24 H -1.030522 -8.574320 0.000825 -0.000001 -0.000006 -0.000000
25 H -4.706309 -6.772607 0.002572 -0.000726 -0.000833 0.000003
atom: 25 xyz: 2(+) wall time: 25302.3 date: Sun Jul 24 17:57:57 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89899E-08
Largest S eigenvalue : 9.05204E-06
Time after variat. SCF: 25304.5
Time prior to 1st pass: 25304.6
Total DFT energy = -876.028298444353
One electron energy = -3701.545361432437
Coulomb energy = 1688.767127776101
Exchange-Corr. energy = -116.558373339463
Nuclear repulsion energy = 1253.308308551445
Numeric. integr. density = 125.999981065770
Total iterative time = 58.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000002 0.000003 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000010 -0.000014 0.000002
3 C -0.613661 7.171172 -0.000012 0.000023 0.000011 -0.000001
4 C 2.021932 7.027940 0.000202 -0.000037 0.000014 -0.000000
5 C 3.218661 4.718551 0.000078 -0.000014 0.000007 0.000002
6 C 1.748806 2.510727 -0.000176 0.000020 -0.000032 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000061 0.000057 -0.000003
8 C -2.343094 0.139900 0.000080 -0.000034 -0.000041 0.000003
9 O -4.656797 0.111619 0.000210 0.000100 -0.000018 0.000001
10 C -0.773408 -2.168000 0.000235 -0.000114 0.000067 -0.000001
11 C 1.881999 -1.967092 -0.000141 0.000042 -0.000006 0.000002
12 O 3.056067 0.352549 -0.000409 0.000005 0.000006 -0.000005
13 C 3.657272 -4.051129 -0.000246 -0.000050 0.000022 -0.000000
14 O 6.027880 -3.743452 -0.000636 0.000092 0.000012 -0.000000
15 C 2.411674 -6.439820 0.000158 -0.000057 -0.000076 0.000000
16 C -0.206649 -6.691066 0.000580 0.000089 0.000016 -0.000001
17 C -1.819867 -4.629075 0.000684 0.000014 -0.000114 0.000002
18 O -4.423952 -4.976697 0.001138 -0.000889 -0.005077 0.000001
19 H -5.063038 6.925179 0.000265 0.000012 -0.000019 0.000004
20 H -1.552268 8.992061 -0.000063 -0.000010 -0.000010 -0.000000
21 H 3.124712 8.750341 0.000435 -0.000001 -0.000002 0.000001
22 H 5.250345 4.531840 0.000156 0.000013 0.000011 -0.000000
23 H 3.601325 -8.104485 0.000102 0.000037 0.000015 -0.000000
24 H -1.030522 -8.574320 0.000825 -0.000008 0.000014 -0.000000
25 H -4.696309 -6.762607 0.002572 0.000821 0.005156 -0.000001
atom: 25 xyz: 2(-) wall time: 25455.5 date: Sun Jul 24 18:00:30 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.88552E-08
Largest S eigenvalue : 9.05143E-06
Time after variat. SCF: 25457.8
Time prior to 1st pass: 25457.9
Total DFT energy = -876.028298819539
One electron energy = -3701.426346192022
Coulomb energy = 1688.714448542592
Exchange-Corr. energy = -116.555051389391
Nuclear repulsion energy = 1253.238650219282
Numeric. integr. density = 125.999982111435
Total iterative time = 47.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000011 0.000010 -0.000008
2 C -2.063207 4.978955 -0.000244 0.000017 -0.000023 0.000002
3 C -0.613661 7.171172 -0.000012 0.000016 0.000015 -0.000000
4 C 2.021932 7.027940 0.000202 -0.000013 -0.000002 -0.000001
5 C 3.218661 4.718551 0.000078 -0.000018 -0.000001 0.000002
6 C 1.748806 2.510727 -0.000176 0.000029 -0.000024 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000032 0.000032 -0.000003
8 C -2.343094 0.139900 0.000080 -0.000007 -0.000041 0.000003
9 O -4.656797 0.111619 0.000210 0.000035 0.000037 0.000001
10 C -0.773408 -2.168000 0.000235 -0.000009 0.000061 -0.000001
11 C 1.881999 -1.967092 -0.000141 0.000028 -0.000021 0.000002
12 O 3.056067 0.352549 -0.000409 -0.000009 -0.000009 -0.000005
13 C 3.657272 -4.051129 -0.000246 -0.000019 0.000016 -0.000000
14 O 6.027880 -3.743452 -0.000636 -0.000007 0.000006 -0.000000
15 C 2.411674 -6.439820 0.000158 -0.000056 -0.000015 0.000000
16 C -0.206649 -6.691066 0.000580 -0.000031 -0.000112 -0.000001
17 C -1.819867 -4.629075 0.000684 0.000139 0.000152 0.000002
18 O -4.423952 -4.976697 0.001138 0.000741 0.004870 -0.000007
19 H -5.063038 6.925179 0.000265 0.000000 -0.000013 0.000004
20 H -1.552268 8.992061 -0.000063 -0.000015 -0.000000 -0.000000
21 H 3.124712 8.750341 0.000435 -0.000001 0.000000 0.000001
22 H 5.250345 4.531840 0.000156 -0.000004 0.000015 -0.000000
23 H 3.601325 -8.104485 0.000102 0.000018 0.000031 -0.000000
24 H -1.030522 -8.574320 0.000825 0.000010 0.000032 -0.000000
25 H -4.696309 -6.782607 0.002572 -0.000801 -0.005016 0.000007
atom: 25 xyz: 3(+) wall time: 25603.0 date: Sun Jul 24 18:02:57 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89296E-08
Largest S eigenvalue : 9.05177E-06
Time after variat. SCF: 25605.2
Time prior to 1st pass: 25605.2
Total DFT energy = -876.028325854200
One electron energy = -3701.485716941266
Coulomb energy = 1688.740842654916
Exchange-Corr. energy = -116.556688419228
Nuclear repulsion energy = 1253.273236851378
Numeric. integr. density = 125.999981486035
Total iterative time = 59.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000005 0.000005 -0.000010
2 C -2.063207 4.978955 -0.000244 0.000013 -0.000014 0.000002
3 C -0.613661 7.171172 -0.000012 0.000020 0.000012 -0.000000
4 C 2.021932 7.027940 0.000202 -0.000032 0.000010 -0.000001
5 C 3.218661 4.718551 0.000078 -0.000014 0.000006 0.000002
6 C 1.748806 2.510727 -0.000176 0.000028 -0.000026 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000054 0.000050 -0.000008
8 C -2.343094 0.139900 0.000080 -0.000033 -0.000037 -0.000001
9 O -4.656797 0.111619 0.000210 0.000077 0.000007 0.000007
10 C -0.773408 -2.168000 0.000235 -0.000078 0.000051 0.000013
11 C 1.881999 -1.967092 -0.000141 0.000039 -0.000020 0.000009
12 O 3.056067 0.352549 -0.000409 0.000002 0.000004 -0.000002
13 C 3.657272 -4.051129 -0.000246 -0.000038 0.000011 0.000000
14 O 6.027880 -3.743452 -0.000636 0.000053 0.000010 0.000000
15 C 2.411674 -6.439820 0.000158 -0.000062 -0.000050 -0.000010
16 C -0.206649 -6.691066 0.000580 0.000031 -0.000043 -0.000000
17 C -1.819867 -4.629075 0.000684 0.000067 0.000011 -0.000017
18 O -4.423952 -4.976697 0.001138 -0.000044 0.000011 -0.000028
19 H -5.063038 6.925179 0.000265 0.000007 -0.000017 0.000005
20 H -1.552268 8.992061 -0.000063 -0.000012 -0.000007 0.000000
21 H 3.124712 8.750341 0.000435 -0.000001 -0.000001 0.000001
22 H 5.250345 4.531840 0.000156 0.000010 0.000012 -0.000000
23 H 3.601325 -8.104485 0.000102 0.000027 0.000025 -0.000002
24 H -1.030522 -8.574320 0.000825 0.000003 0.000026 0.000007
25 H -4.696309 -6.772607 0.012572 -0.000007 -0.000037 0.000028
atom: 25 xyz: 3(-) wall time: 25756.6 date: Sun Jul 24 18:05:31 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89262E-08
Largest S eigenvalue : 9.05176E-06
Time after variat. SCF: 25758.9
Time prior to 1st pass: 25758.9
Total DFT energy = -876.028325907981
One electron energy = -3701.485830182586
Coulomb energy = 1688.740906998396
Exchange-Corr. energy = -116.556693273010
Nuclear repulsion energy = 1253.273290549219
Numeric. integr. density = 125.999981500353
Total iterative time = 59.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.636679 5.157481 -0.000615 -0.000005 0.000005 -0.000006
2 C -2.063207 4.978955 -0.000244 0.000013 -0.000014 0.000002
3 C -0.613661 7.171172 -0.000012 0.000020 0.000012 -0.000001
4 C 2.021932 7.027940 0.000202 -0.000032 0.000010 -0.000000
5 C 3.218661 4.718551 0.000078 -0.000014 0.000006 0.000002
6 C 1.748806 2.510727 -0.000176 0.000028 -0.000026 0.000003
7 C -0.909701 2.563871 -0.000213 -0.000054 0.000050 0.000001
8 C -2.343094 0.139900 0.000080 -0.000033 -0.000037 0.000007
9 O -4.656797 0.111619 0.000210 0.000077 0.000007 -0.000005
10 C -0.773408 -2.168000 0.000235 -0.000078 0.000051 -0.000015
11 C 1.881999 -1.967092 -0.000141 0.000039 -0.000020 -0.000004
12 O 3.056067 0.352549 -0.000409 0.000002 0.000004 -0.000008
13 C 3.657272 -4.051129 -0.000246 -0.000038 0.000011 -0.000001
14 O 6.027880 -3.743452 -0.000636 0.000053 0.000010 -0.000000
15 C 2.411674 -6.439820 0.000158 -0.000062 -0.000050 0.000011
16 C -0.206649 -6.691066 0.000580 0.000032 -0.000044 -0.000002
17 C -1.819867 -4.629075 0.000684 0.000068 0.000011 0.000021
18 O -4.423952 -4.976697 0.001138 -0.000046 0.000003 0.000023
19 H -5.063038 6.925179 0.000265 0.000007 -0.000017 0.000003
20 H -1.552268 8.992061 -0.000063 -0.000012 -0.000007 -0.000000
21 H 3.124712 8.750341 0.000435 -0.000001 -0.000001 0.000001
22 H 5.250345 4.531840 0.000156 0.000010 0.000012 -0.000000
23 H 3.601325 -8.104485 0.000102 0.000027 0.000025 0.000001
24 H -1.030522 -8.574320 0.000825 0.000003 0.000026 -0.000008
25 H -4.696309 -6.772607 -0.007428 -0.000006 -0.000029 -0.000023
finite difference hessian delta = 1.000000000000000E-002
1 2 3 4 5 6 7 8
1 0.4254 -0.1041 -0.0000 -0.2800 -0.0239 -0.0001 -0.0639 -0.0063
2 -0.1041 0.6030 0.0003 0.0299 -0.1074 -0.0000 -0.0367 0.0060
3 -0.0000 0.0003 0.0279 -0.0000 -0.0000 -0.0440 -0.0000 -0.0000
4 -0.2800 0.0299 -0.0000 0.6491 0.0025 0.0000 -0.1650 -0.1139
5 -0.0239 -0.1074 -0.0000 0.0025 0.6732 0.0000 -0.0381 -0.2673
6 -0.0001 -0.0000 -0.0440 0.0000 0.0000 0.1663 -0.0000 -0.0000
7 -0.0639 -0.0367 -0.0000 -0.1650 -0.0381 -0.0000 0.6903 -0.0277
8 -0.0063 0.0060 -0.0000 -0.1139 -0.2673 -0.0000 -0.0277 0.6943
9 -0.0000 -0.0000 0.0124 -0.0000 -0.0000 -0.0679 0.0001 0.0000
10 0.0077 0.0008 -0.0000 -0.0425 -0.0777 -0.0000 -0.3209 0.0376
11 -0.0017 -0.0069 -0.0000 -0.0253 0.0368 -0.0000 -0.0204 -0.1255
12 0.0000 -0.0000 0.0077 -0.0000 -0.0000 0.0024 -0.0000 -0.0000
13 -0.0028 0.0005 -0.0000 0.0017 -0.0002 -0.0000 -0.0278 0.0308
14 0.0024 0.0048 -0.0000 -0.0089 -0.0605 -0.0000 0.0714 0.0192
15 0.0000 -0.0000 -0.0014 -0.0000 0.0000 -0.0019 -0.0000 -0.0000
16 0.0030 -0.0064 0.0000 -0.0193 0.0778 0.0000 -0.0430 -0.0257
17 -0.0028 -0.0096 -0.0000 0.0401 0.0362 0.0000 -0.0332 -0.0129
18 -0.0000 0.0000 0.0048 0.0000 0.0000 -0.0027 0.0000 -0.0000
19 -0.0274 0.0460 0.0000 -0.1413 0.0256 -0.0000 0.0447 0.0104
20 0.0231 -0.0023 0.0000 0.0606 -0.2429 -0.0000 -0.0252 -0.0492
21 0.0000 -0.0000 0.0044 -0.0000 0.0000 -0.0692 -0.0000 -0.0000
22 -0.0115 0.0013 -0.0000 0.0367 0.0002 0.0000 -0.0026 0.0075
23 -0.0097 0.0042 -0.0000 -0.0018 -0.0430 0.0000 0.0094 -0.0003
24 -0.0000 0.0000 -0.0031 0.0000 -0.0000 0.0036 0.0000 0.0000
25 0.0111 -0.0002 0.0000 -0.0157 0.0101 -0.0000 0.0012 -0.0018
26 -0.0003 -0.0089 0.0000 0.0058 0.0048 0.0000 -0.0024 0.0012
27 -0.0000 0.0000 0.0016 0.0000 -0.0000 -0.0021 0.0000 0.0000
28 -0.0006 0.0008 -0.0000 -0.0032 -0.0035 -0.0000 0.0001 -0.0015
29 0.0010 -0.0004 0.0000 -0.0054 0.0024 0.0000 -0.0026 -0.0009
30 0.0000 0.0000 0.0004 -0.0000 -0.0000 0.0032 0.0000 -0.0000
31 0.0001 -0.0001 0.0000 -0.0009 -0.0003 0.0000 0.0006 0.0007
32 -0.0023 0.0011 -0.0000 0.0010 -0.0047 0.0000 0.0005 0.0035
33 -0.0000 0.0000 -0.0001 0.0000 -0.0000 0.0001 -0.0000 -0.0000
34 -0.0001 0.0025 0.0000 -0.0057 -0.0089 -0.0000 -0.0011 0.0044
35 0.0025 0.0003 -0.0000 -0.0023 -0.0007 -0.0000 0.0069 -0.0054
36 -0.0000 -0.0000 -0.0001 -0.0000 0.0000 0.0067 0.0000 -0.0000
37 0.0006 -0.0003 0.0000 -0.0013 0.0009 -0.0000 0.0017 -0.0004
38 0.0005 -0.0002 0.0000 -0.0006 0.0029 -0.0000 0.0002 -0.0023
39 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0002 -0.0000 -0.0000
40 -0.0005 0.0003 -0.0000 0.0012 -0.0011 0.0000 -0.0011 0.0007
41 0.0003 -0.0000 -0.0000 -0.0001 -0.0007 -0.0000 -0.0002 0.0007
42 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000
43 -0.0006 0.0000 -0.0000 0.0018 -0.0020 0.0000 -0.0012 0.0007
44 -0.0003 0.0000 -0.0000 0.0006 -0.0002 0.0000 -0.0017 0.0006
45 -0.0000 0.0000 0.0001 -0.0000 0.0000 -0.0002 0.0000 -0.0000
46 0.0007 0.0004 0.0000 -0.0014 -0.0016 -0.0000 0.0030 -0.0003
47 -0.0001 -0.0000 0.0000 0.0002 -0.0012 -0.0000 -0.0004 0.0007
48 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0002 -0.0000 0.0000
49 -0.0016 0.0004 -0.0000 0.0035 -0.0012 -0.0000 -0.0006 0.0013
50 0.0002 0.0006 -0.0000 -0.0015 -0.0029 0.0000 0.0046 0.0000
51 0.0000 -0.0000 0.0001 -0.0000 -0.0000 -0.0006 0.0000 -0.0000
52 0.0019 -0.0009 0.0000 -0.0022 0.0026 -0.0000 0.0006 -0.0013
53 0.0003 -0.0002 0.0000 -0.0002 0.0009 0.0000 -0.0005 -0.0003
54 -0.0000 -0.0000 0.0003 0.0000 0.0000 0.0002 0.0000 -0.0000
55 -0.0603 0.0652 0.0000 -0.0240 0.0527 0.0000 0.0017 0.0020
56 0.1179 -0.4807 -0.0002 0.0078 -0.0088 0.0000 -0.0073 0.0045
57 0.0001 -0.0003 -0.0057 -0.0000 0.0000 -0.0023 -0.0000 -0.0000
58 0.0040 -0.0017 0.0000 0.0063 -0.0137 -0.0000 -0.1112 0.1063
59 0.0006 0.0017 -0.0000 0.0168 -0.0231 0.0000 0.1047 -0.2696
60 -0.0000 0.0000 -0.0045 0.0000 -0.0000 0.0029 -0.0000 0.0000
61 -0.0008 -0.0016 -0.0000 -0.0056 0.0007 -0.0000 -0.0126 -0.0290
62 0.0013 -0.0003 -0.0000 -0.0003 -0.0008 -0.0000 0.0005 0.0033
63 0.0000 -0.0000 -0.0001 -0.0000 0.0000 0.0060 0.0000 -0.0000
64 0.0023 -0.0006 -0.0000 -0.0004 0.0008 0.0000 0.0013 0.0002
65 -0.0002 0.0004 0.0000 0.0003 -0.0014 -0.0000 0.0014 -0.0042
66 0.0000 0.0000 -0.0007 -0.0000 0.0000 -0.0006 -0.0000 0.0000
67 -0.0002 -0.0001 -0.0000 0.0006 -0.0010 -0.0000 -0.0004 -0.0001
68 0.0002 0.0001 0.0000 -0.0009 0.0012 0.0000 0.0005 0.0003
69 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0001 -0.0000 0.0000
70 0.0003 -0.0001 -0.0000 -0.0005 0.0004 0.0000 0.0003 0.0000
71 0.0004 0.0000 0.0000 -0.0013 0.0013 0.0000 0.0004 0.0002
72 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0001 0.0000 0.0000
73 -0.0000 -0.0000 -0.0000 0.0001 0.0003 -0.0000 0.0001 -0.0001
74 0.0005 -0.0003 -0.0000 -0.0004 0.0005 -0.0000 0.0003 -0.0002
75 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0000 -0.0000 -0.0000
9 10 11 12 13 14 15 16
1 -0.0000 0.0077 -0.0017 0.0000 -0.0028 0.0024 0.0000 0.0030
2 -0.0000 0.0008 -0.0069 -0.0000 0.0005 0.0048 -0.0000 -0.0064
3 0.0124 -0.0000 -0.0000 0.0077 -0.0000 -0.0000 -0.0014 0.0000
4 -0.0000 -0.0425 -0.0253 -0.0000 0.0017 -0.0089 -0.0000 -0.0193
5 -0.0000 -0.0777 0.0368 -0.0000 -0.0002 -0.0605 0.0000 0.0778
6 -0.0679 -0.0000 -0.0000 0.0024 -0.0000 -0.0000 -0.0019 0.0000
7 0.0001 -0.3209 -0.0204 -0.0000 -0.0278 0.0714 -0.0000 -0.0430
8 0.0000 0.0376 -0.1255 -0.0000 0.0308 0.0192 -0.0000 -0.0257
9 0.1074 -0.0000 -0.0000 -0.0559 -0.0000 0.0000 0.0106 -0.0000
10 -0.0000 0.6735 0.0164 0.0000 -0.1827 0.0704 0.0000 0.0585
11 -0.0000 0.0164 0.7360 0.0001 0.1291 -0.3169 -0.0000 -0.0205
12 -0.0559 0.0000 0.0001 0.1334 0.0000 -0.0000 -0.0585 0.0000
13 -0.0000 -0.1827 0.1291 0.0000 0.7433 -0.0510 0.0000 -0.1948
14 0.0000 0.0704 -0.3169 -0.0000 -0.0510 0.6832 0.0000 -0.0646
15 0.0106 0.0000 -0.0000 -0.0585 0.0000 0.0000 0.1180 -0.0000
16 -0.0000 0.0585 -0.0205 0.0000 -0.1948 -0.0646 -0.0000 0.6688
17 -0.0000 0.0226 -0.0631 -0.0000 -0.1170 -0.2096 -0.0000 0.0169
18 -0.0040 0.0000 -0.0000 0.0047 -0.0000 0.0000 -0.0698 0.0000
19 0.0000 -0.0329 0.0204 -0.0000 -0.0237 -0.0467 -0.0000 -0.2791
20 -0.0000 0.0283 -0.0175 0.0000 -0.0219 0.0333 0.0000 -0.0259
21 0.0112 -0.0000 0.0000 -0.0019 0.0000 -0.0000 0.0103 -0.0000
22 0.0000 -0.0012 0.0009 -0.0000 -0.0042 0.0024 0.0000 -0.0225
23 -0.0000 -0.0046 0.0050 0.0000 0.0047 -0.0047 0.0000 -0.0364
24 0.0048 0.0000 -0.0000 -0.0010 -0.0000 -0.0000 0.0057 0.0000
25 -0.0000 -0.0009 0.0001 0.0000 -0.0014 -0.0002 -0.0000 0.0061
26 0.0000 0.0018 -0.0022 -0.0000 -0.0029 0.0028 -0.0000 0.0062
27 -0.0005 0.0000 -0.0000 0.0002 -0.0000 -0.0000 -0.0014 -0.0000
28 0.0000 0.0024 0.0005 0.0000 -0.0002 -0.0007 -0.0000 -0.0010
29 0.0000 0.0027 -0.0017 -0.0000 -0.0007 0.0012 -0.0000 0.0087
30 -0.0008 -0.0000 -0.0000 0.0002 -0.0000 -0.0000 -0.0005 -0.0000
31 0.0000 -0.0008 -0.0001 -0.0000 -0.0030 0.0048 0.0000 0.0177
32 0.0000 -0.0039 -0.0025 -0.0000 0.0032 0.0079 0.0000 0.0001
33 0.0001 -0.0000 -0.0000 0.0013 0.0000 0.0000 0.0034 -0.0000
34 0.0000 -0.0017 -0.0058 -0.0000 0.0237 -0.0065 -0.0000 -0.1700
35 0.0000 -0.0106 0.0050 -0.0000 0.0187 -0.0828 -0.0000 0.1025
36 -0.0013 -0.0000 -0.0000 0.0037 -0.0000 -0.0000 0.0059 0.0000
37 0.0000 -0.0031 0.0001 -0.0000 0.0016 -0.0032 0.0000 -0.0078
38 0.0000 0.0004 0.0004 -0.0000 0.0002 -0.0038 -0.0000 -0.0097
39 0.0000 0.0000 0.0000 -0.0001 -0.0000 0.0000 0.0007 0.0000
40 0.0000 0.0018 0.0001 -0.0000 -0.0004 0.0018 0.0000 0.0034
41 -0.0000 0.0003 -0.0001 0.0000 -0.0002 0.0009 -0.0000 0.0033
42 -0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0003 -0.0000
43 -0.0000 0.0010 -0.0005 -0.0000 -0.0010 0.0023 -0.0000 0.0028
44 -0.0000 0.0018 -0.0010 -0.0000 0.0002 0.0015 -0.0000 0.0040
45 0.0002 -0.0000 -0.0000 -0.0002 0.0000 0.0000 -0.0003 0.0000
46 0.0000 -0.0023 0.0013 -0.0000 -0.0002 -0.0036 -0.0000 -0.0072
47 0.0000 -0.0000 -0.0002 0.0000 -0.0001 0.0010 0.0000 0.0026
48 -0.0002 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000
49 0.0000 -0.0001 -0.0001 0.0000 0.0002 0.0009 -0.0000 0.0004
50 -0.0000 -0.0032 0.0016 -0.0000 0.0001 -0.0040 -0.0000 -0.0102
51 -0.0001 0.0000 0.0000 -0.0002 -0.0000 -0.0000 -0.0004 -0.0000
52 -0.0000 -0.0007 0.0002 -0.0000 0.0003 -0.0015 0.0000 -0.0021
53 0.0000 0.0005 -0.0004 -0.0000 -0.0001 -0.0000 -0.0000 0.0004
54 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000
55 -0.0000 -0.0016 0.0020 0.0000 0.0016 -0.0014 0.0000 0.0002
56 0.0000 0.0006 -0.0033 -0.0000 -0.0026 0.0007 -0.0000 -0.0006
57 -0.0013 -0.0000 0.0000 -0.0012 0.0000 0.0000 0.0001 -0.0000
58 -0.0000 -0.0108 0.0312 0.0000 -0.0056 -0.0000 -0.0000 -0.0001
59 0.0000 0.0017 0.0008 -0.0000 0.0001 -0.0008 -0.0000 -0.0030
60 -0.0246 0.0000 0.0000 0.0001 -0.0000 -0.0000 0.0052 0.0000
61 -0.0000 -0.1383 -0.1225 -0.0000 0.0120 0.0110 0.0000 -0.0029
62 0.0000 -0.1208 -0.2511 -0.0000 -0.0181 -0.0221 -0.0000 0.0004
63 0.0030 -0.0000 -0.0000 -0.0360 -0.0000 -0.0000 0.0042 -0.0000
64 -0.0000 -0.0118 0.0016 0.0000 -0.3370 0.0217 -0.0000 -0.0178
65 -0.0000 0.0290 0.0028 0.0000 0.0233 -0.0606 -0.0000 -0.0270
66 0.0068 0.0000 0.0000 0.0012 -0.0000 -0.0000 -0.0302 -0.0000
67 0.0000 0.0007 -0.0003 -0.0000 -0.0002 -0.0007 -0.0000 -0.0014
68 -0.0000 -0.0008 0.0000 0.0000 0.0005 0.0008 0.0000 0.0018
69 -0.0000 -0.0000 -0.0000 0.0001 -0.0000 0.0000 -0.0000 -0.0000
70 -0.0000 -0.0006 0.0004 0.0000 0.0001 0.0001 0.0000 0.0000
71 -0.0000 -0.0008 0.0003 0.0000 0.0004 0.0008 0.0000 0.0023
72 0.0001 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0001 0.0000
73 -0.0000 -0.0005 0.0004 0.0000 0.0000 0.0005 0.0000 0.0001
74 -0.0000 -0.0012 0.0008 0.0000 0.0002 0.0004 0.0000 -0.0004
75 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000
17 18 19 20 21 22 23 24
1 -0.0028 -0.0000 -0.0274 0.0231 0.0000 -0.0115 -0.0097 -0.0000
2 -0.0096 0.0000 0.0460 -0.0023 -0.0000 0.0013 0.0042 0.0000
3 -0.0000 0.0048 0.0000 0.0000 0.0044 -0.0000 -0.0000 -0.0031
4 0.0401 0.0000 -0.1413 0.0606 -0.0000 0.0367 -0.0018 0.0000
5 0.0362 0.0000 0.0256 -0.2429 0.0000 0.0002 -0.0430 -0.0000
6 0.0000 -0.0027 -0.0000 -0.0000 -0.0692 0.0000 0.0000 0.0036
7 -0.0332 0.0000 0.0447 -0.0252 -0.0000 -0.0026 0.0094 0.0000
8 -0.0129 -0.0000 0.0104 -0.0492 -0.0000 0.0075 -0.0003 0.0000
9 -0.0000 -0.0040 0.0000 -0.0000 0.0112 0.0000 -0.0000 0.0048
10 0.0226 0.0000 -0.0329 0.0283 -0.0000 -0.0012 -0.0046 0.0000
11 -0.0631 -0.0000 0.0204 -0.0175 0.0000 0.0009 0.0050 -0.0000
12 -0.0000 0.0047 -0.0000 0.0000 -0.0019 -0.0000 0.0000 -0.0010
13 -0.1170 -0.0000 -0.0237 -0.0219 0.0000 -0.0042 0.0047 -0.0000
14 -0.2096 0.0000 -0.0467 0.0333 -0.0000 0.0024 -0.0047 -0.0000
15 -0.0000 -0.0698 -0.0000 0.0000 0.0103 0.0000 0.0000 0.0057
16 0.0169 0.0000 -0.2791 -0.0259 -0.0000 -0.0225 -0.0364 0.0000
17 0.6880 0.0000 0.0050 -0.1394 -0.0000 -0.0317 0.0367 0.0000
18 0.0000 0.1677 -0.0000 -0.0000 -0.0678 0.0000 0.0000 0.0013
19 0.0050 -0.0000 0.6465 -0.0277 -0.0000 -0.1027 -0.0120 0.0000
20 -0.1394 -0.0000 -0.0277 0.6126 -0.0000 0.0006 -0.1643 -0.0000
21 -0.0000 -0.0678 -0.0000 -0.0000 0.1330 -0.0000 0.0000 -0.0738
22 -0.0317 0.0000 -0.1027 0.0006 -0.0000 0.8510 -0.0108 -0.0000
23 0.0367 0.0000 -0.0120 -0.1643 0.0000 -0.0108 0.4827 -0.0000
24 0.0000 0.0013 0.0000 -0.0000 -0.0738 -0.0000 -0.0000 0.2023
25 -0.0048 -0.0000 -0.0584 -0.0426 0.0000 -0.6254 -0.0046 0.0000
26 -0.0147 0.0000 -0.0464 0.0084 0.0000 -0.0086 -0.0993 0.0000
27 0.0000 0.0036 0.0000 -0.0000 0.0192 0.0001 0.0000 -0.0690
28 0.0077 -0.0000 0.0170 -0.0135 0.0000 -0.1055 0.0297 -0.0000
29 -0.0045 0.0000 0.0057 -0.0364 0.0000 0.0184 -0.1741 0.0000
30 -0.0000 -0.0013 0.0000 0.0000 0.0124 0.0000 0.0000 -0.0750
31 0.0098 -0.0000 -0.0019 0.0027 -0.0000 -0.0351 0.0240 0.0000
32 -0.0775 0.0000 -0.0095 0.0090 0.0000 0.0219 0.0290 -0.0000
33 0.0000 -0.0020 0.0000 -0.0000 -0.0032 0.0000 -0.0000 0.0000
34 0.0772 0.0000 -0.0345 0.0395 0.0000 0.0097 0.0076 -0.0000
35 -0.2447 -0.0000 0.0350 -0.0032 -0.0000 0.0087 -0.0329 0.0000
36 -0.0000 -0.0491 0.0000 0.0000 0.0129 -0.0000 -0.0000 -0.0056
37 -0.0027 0.0000 0.0017 0.0015 -0.0000 -0.0060 0.0001 0.0000
38 0.0108 0.0000 0.0034 -0.0044 -0.0000 -0.0029 0.0024 0.0000
39 -0.0000 0.0027 -0.0000 0.0000 -0.0011 0.0000 -0.0000 0.0068
40 -0.0027 -0.0000 -0.0014 0.0002 0.0000 0.0018 -0.0056 0.0000
41 0.0001 -0.0000 -0.0008 0.0002 0.0000 0.0007 -0.0008 0.0000
42 -0.0000 -0.0003 0.0000 0.0000 0.0001 -0.0000 0.0000 -0.0008
43 -0.0049 -0.0000 -0.0016 0.0007 0.0000 -0.0027 -0.0004 0.0000
44 -0.0065 0.0000 -0.0022 -0.0009 0.0000 -0.0009 0.0036 0.0000
45 0.0000 0.0010 -0.0000 0.0000 0.0001 -0.0000 0.0000 -0.0008
46 0.0101 0.0000 0.0063 0.0004 -0.0000 0.0025 -0.0098 0.0000
47 -0.0026 0.0000 -0.0013 0.0007 -0.0000 -0.0068 -0.0018 0.0000
48 -0.0000 0.0000 0.0000 -0.0000 -0.0004 -0.0000 -0.0000 0.0038
49 -0.0025 0.0000 -0.0053 0.0083 0.0000 0.0325 0.0063 -0.0000
50 0.0091 0.0000 0.0098 0.0037 0.0000 0.0038 -0.0462 0.0000
51 -0.0000 -0.0002 0.0000 -0.0000 0.0041 -0.0000 0.0000 0.0040
52 0.0040 0.0000 0.0020 -0.0025 -0.0000 -0.0146 0.0112 -0.0000
53 0.0003 0.0000 -0.0007 -0.0015 -0.0000 -0.0009 0.0048 -0.0000
54 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -0.0000 -0.0028
55 0.0015 -0.0000 -0.0087 -0.0022 0.0000 -0.0020 0.0001 -0.0000
56 0.0019 0.0000 0.0027 0.0030 -0.0000 0.0007 -0.0006 0.0000
57 -0.0000 0.0014 -0.0000 0.0000 0.0032 -0.0000 -0.0000 -0.0004
58 -0.0011 0.0000 -0.0025 -0.0018 -0.0000 -0.0001 -0.0007 -0.0000
59 0.0001 -0.0000 -0.0021 -0.0046 -0.0000 0.0030 0.0007 0.0000
60 -0.0000 -0.0010 0.0000 -0.0000 0.0044 0.0000 -0.0000 0.0007
61 0.0020 -0.0000 0.0005 0.0008 0.0000 0.0001 0.0006 -0.0000
62 -0.0031 -0.0000 0.0021 -0.0002 0.0000 0.0005 0.0011 0.0000
63 0.0000 0.0076 -0.0000 0.0000 -0.0013 0.0000 0.0000 -0.0006
64 0.0044 -0.0000 -0.0038 -0.0006 0.0000 -0.0011 0.0020 -0.0000
65 0.0066 -0.0000 -0.0014 -0.0047 -0.0000 -0.0010 0.0013 0.0000
66 0.0000 0.0040 -0.0000 0.0000 0.0039 0.0000 -0.0000 0.0001
67 -0.0010 0.0000 0.0011 -0.0009 0.0000 0.0005 -0.0007 0.0000
68 0.0008 -0.0000 -0.0016 0.0013 -0.0000 -0.0008 0.0010 -0.0000
69 0.0000 -0.0007 0.0000 0.0000 0.0002 0.0000 -0.0000 -0.0003
70 0.0005 -0.0000 -0.0008 0.0008 0.0000 -0.0003 0.0008 -0.0000
71 0.0005 -0.0000 -0.0014 0.0007 -0.0000 -0.0029 0.0007 0.0000
72 -0.0000 -0.0001 -0.0000 -0.0000 -0.0005 0.0000 -0.0000 0.0006
73 -0.0003 -0.0000 -0.0007 0.0007 0.0000 -0.0019 0.0002 0.0000
74 -0.0004 -0.0000 -0.0015 0.0012 0.0000 -0.0013 -0.0000 -0.0000
75 -0.0000 0.0000 0.0000 -0.0000 -0.0004 0.0000 0.0000 -0.0004
25 26 27 28 29 30 31 32
1 0.0111 -0.0003 -0.0000 -0.0006 0.0010 0.0000 0.0001 -0.0023
2 -0.0002 -0.0089 0.0000 0.0008 -0.0004 0.0000 -0.0001 0.0011
3 0.0000 0.0000 0.0016 -0.0000 0.0000 0.0004 0.0000 -0.0000
4 -0.0157 0.0058 0.0000 -0.0032 -0.0054 -0.0000 -0.0009 0.0010
5 0.0101 0.0048 -0.0000 -0.0035 0.0024 -0.0000 -0.0003 -0.0047
6 -0.0000 0.0000 -0.0021 -0.0000 0.0000 0.0032 0.0000 0.0000
7 0.0012 -0.0024 0.0000 0.0001 -0.0026 0.0000 0.0006 0.0005
8 -0.0018 0.0012 0.0000 -0.0015 -0.0009 -0.0000 0.0007 0.0035
9 -0.0000 0.0000 -0.0005 0.0000 0.0000 -0.0008 0.0000 0.0000
10 -0.0009 0.0018 0.0000 0.0024 0.0027 -0.0000 -0.0008 -0.0039
11 0.0001 -0.0022 -0.0000 0.0005 -0.0017 -0.0000 -0.0001 -0.0025
12 0.0000 -0.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 -0.0000
13 -0.0014 -0.0029 -0.0000 -0.0002 -0.0007 -0.0000 -0.0030 0.0032
14 -0.0002 0.0028 -0.0000 -0.0007 0.0012 -0.0000 0.0048 0.0079
15 -0.0000 -0.0000 -0.0014 -0.0000 -0.0000 -0.0005 0.0000 0.0000
16 0.0061 0.0062 -0.0000 -0.0010 0.0087 -0.0000 0.0177 0.0001
17 -0.0048 -0.0147 0.0000 0.0077 -0.0045 -0.0000 0.0098 -0.0775
18 -0.0000 0.0000 0.0036 -0.0000 0.0000 -0.0013 -0.0000 0.0000
19 -0.0584 -0.0464 0.0000 0.0170 0.0057 0.0000 -0.0019 -0.0095
20 -0.0426 0.0084 -0.0000 -0.0135 -0.0364 0.0000 0.0027 0.0090
21 0.0000 0.0000 0.0192 0.0000 0.0000 0.0124 -0.0000 0.0000
22 -0.6254 -0.0086 0.0001 -0.1055 0.0184 0.0000 -0.0351 0.0219
23 -0.0046 -0.0993 0.0000 0.0297 -0.1741 0.0000 0.0240 0.0290
24 0.0000 0.0000 -0.0690 -0.0000 0.0000 -0.0750 0.0000 -0.0000
25 0.7427 0.0112 -0.0000 -0.0652 0.0354 0.0000 0.0139 0.0096
26 0.0112 0.1061 -0.0000 0.0414 0.0116 -0.0000 -0.0009 -0.0126
27 -0.0000 -0.0000 0.0264 0.0000 -0.0000 0.0197 -0.0000 0.0000
28 -0.0652 0.0414 0.0000 0.6325 0.0251 -0.0001 -0.2876 -0.0163
29 0.0354 0.0116 -0.0000 0.0251 0.6223 -0.0001 0.0099 -0.1317
30 0.0000 -0.0000 0.0197 -0.0001 -0.0001 0.1328 0.0000 0.0000
31 0.0139 -0.0009 -0.0000 -0.2876 0.0099 0.0000 0.6530 -0.0055
32 0.0096 -0.0126 0.0000 -0.0163 -0.1317 0.0000 -0.0055 0.5594
33 0.0000 0.0000 0.0040 0.0000 -0.0000 -0.0520 -0.0001 -0.0000
34 -0.0052 -0.0021 0.0000 -0.0212 -0.0443 0.0000 -0.1435 -0.0520
35 -0.0068 0.0088 0.0000 -0.0207 0.0050 -0.0000 -0.0733 -0.1813
36 0.0000 -0.0000 -0.0004 0.0000 0.0000 0.0024 0.0000 0.0000
37 0.0009 -0.0003 -0.0000 -0.0188 0.0153 0.0000 -0.1327 0.0633
38 -0.0017 0.0015 -0.0000 0.0393 0.0432 -0.0000 0.0272 -0.1481
39 -0.0000 -0.0000 -0.0018 -0.0000 -0.0000 0.0047 0.0000 -0.0000
40 -0.0022 0.0025 -0.0000 0.0003 0.0030 0.0000 -0.0737 0.0237
41 0.0011 -0.0001 0.0000 -0.0067 -0.0113 0.0000 0.0344 0.0021
42 -0.0000 0.0000 0.0002 0.0000 0.0000 0.0026 0.0000 0.0000
43 0.0038 -0.0003 -0.0000 -0.0212 -0.0279 0.0000 0.0426 -0.0151
44 0.0010 -0.0007 -0.0000 -0.0076 -0.0192 0.0000 0.0074 -0.0418
45 -0.0000 0.0000 0.0001 0.0000 0.0000 0.0008 0.0000 0.0000
46 -0.0057 0.0027 0.0000 0.0382 0.0406 -0.0000 -0.0238 0.0104
47 0.0017 0.0004 0.0000 -0.0062 -0.0538 0.0000 0.0254 -0.0177
48 -0.0000 0.0000 -0.0002 -0.0000 -0.0000 0.0090 0.0000 -0.0000
49 -0.0128 -0.0044 0.0000 -0.1444 -0.0668 0.0000 -0.0065 -0.0441
50 -0.0117 0.0055 0.0000 -0.0274 -0.2393 0.0000 -0.0645 0.0213
51 0.0000 -0.0000 -0.0020 0.0000 0.0000 -0.0643 -0.0000 0.0000
52 0.0117 -0.0007 -0.0000 -0.0074 -0.0140 0.0000 -0.0122 0.0133
53 0.0007 -0.0085 0.0000 -0.0418 -0.0058 0.0000 0.0034 -0.0048
54 -0.0000 0.0000 0.0013 0.0000 0.0000 0.0018 0.0000 -0.0000
55 0.0023 -0.0013 0.0000 -0.0008 -0.0007 0.0000 -0.0004 -0.0002
56 -0.0020 -0.0029 0.0000 0.0018 0.0013 -0.0000 0.0004 -0.0003
57 0.0000 0.0000 0.0006 -0.0000 -0.0000 -0.0005 -0.0000 0.0000
58 0.0001 0.0001 0.0000 -0.0010 -0.0008 0.0000 0.0005 -0.0006
59 -0.0006 0.0002 -0.0000 0.0013 0.0005 -0.0000 -0.0011 0.0009
60 -0.0000 0.0000 -0.0001 -0.0000 0.0000 -0.0004 -0.0000 0.0000
61 0.0012 -0.0001 -0.0000 0.0010 0.0006 0.0000 -0.0013 0.0004
62 0.0012 -0.0001 -0.0000 0.0015 0.0010 -0.0000 -0.0011 0.0011
63 -0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000
64 0.0022 -0.0004 -0.0000 -0.0013 -0.0007 0.0000 -0.0008 -0.0005
65 -0.0006 -0.0006 0.0000 0.0001 -0.0003 0.0000 -0.0001 -0.0011
66 -0.0000 -0.0000 -0.0001 -0.0000 -0.0000 0.0001 -0.0000 0.0000
67 0.0004 0.0002 -0.0000 0.0020 0.0007 -0.0000 -0.0031 0.0004
68 -0.0010 -0.0001 0.0000 -0.0038 -0.0013 0.0000 -0.0004 -0.0060
69 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0011 -0.0000 0.0000
70 0.0008 -0.0001 -0.0000 -0.0031 0.0008 0.0000 -0.0004 0.0001
71 0.0002 0.0002 0.0000 0.0016 -0.0058 0.0000 0.0031 -0.0000
72 -0.0000 0.0000 -0.0001 -0.0000 0.0000 0.0043 -0.0000 0.0000
73 0.0024 0.0013 -0.0000 -0.0102 -0.0002 0.0000 0.0003 -0.0017
74 0.0033 -0.0028 -0.0000 -0.0053 0.0003 0.0000 0.0007 0.0007
75 0.0000 -0.0000 0.0006 0.0000 -0.0000 0.0014 -0.0000 -0.0000
33 34 35 36 37 38 39 40
1 -0.0000 -0.0001 0.0025 -0.0000 0.0006 0.0005 0.0000 -0.0005
2 0.0000 0.0025 0.0003 -0.0000 -0.0003 -0.0002 0.0000 0.0003
3 -0.0001 0.0000 -0.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0000
4 0.0000 -0.0057 -0.0023 -0.0000 -0.0013 -0.0006 -0.0000 0.0012
5 -0.0000 -0.0089 -0.0007 0.0000 0.0009 0.0029 -0.0000 -0.0011
6 0.0001 -0.0000 -0.0000 0.0067 -0.0000 -0.0000 -0.0002 0.0000
7 -0.0000 -0.0011 0.0069 0.0000 0.0017 0.0002 -0.0000 -0.0011
8 -0.0000 0.0044 -0.0054 -0.0000 -0.0004 -0.0023 -0.0000 0.0007
9 0.0001 0.0000 0.0000 -0.0013 0.0000 0.0000 0.0000 0.0000
10 -0.0000 -0.0017 -0.0106 -0.0000 -0.0031 0.0004 0.0000 0.0018
11 -0.0000 -0.0058 0.0050 -0.0000 0.0001 0.0004 0.0000 0.0001
12 0.0013 -0.0000 -0.0000 0.0037 -0.0000 -0.0000 -0.0001 -0.0000
13 0.0000 0.0237 0.0187 -0.0000 0.0016 0.0002 -0.0000 -0.0004
14 0.0000 -0.0065 -0.0828 -0.0000 -0.0032 -0.0038 0.0000 0.0018
15 0.0034 -0.0000 -0.0000 0.0059 0.0000 -0.0000 0.0007 0.0000
16 -0.0000 -0.1700 0.1025 0.0000 -0.0078 -0.0097 0.0000 0.0034
17 0.0000 0.0772 -0.2447 -0.0000 -0.0027 0.0108 -0.0000 -0.0027
18 -0.0020 0.0000 -0.0000 -0.0491 0.0000 0.0000 0.0027 -0.0000
19 0.0000 -0.0345 0.0350 0.0000 0.0017 0.0034 -0.0000 -0.0014
20 -0.0000 0.0395 -0.0032 0.0000 0.0015 -0.0044 0.0000 0.0002
21 -0.0032 0.0000 -0.0000 0.0129 -0.0000 -0.0000 -0.0011 0.0000
22 0.0000 0.0097 0.0087 -0.0000 -0.0060 -0.0029 0.0000 0.0018
23 -0.0000 0.0076 -0.0329 -0.0000 0.0001 0.0024 -0.0000 -0.0056
24 0.0000 -0.0000 0.0000 -0.0056 0.0000 0.0000 0.0068 0.0000
25 0.0000 -0.0052 -0.0068 0.0000 0.0009 -0.0017 -0.0000 -0.0022
26 0.0000 -0.0021 0.0088 -0.0000 -0.0003 0.0015 -0.0000 0.0025
27 0.0040 0.0000 0.0000 -0.0004 -0.0000 -0.0000 -0.0018 -0.0000
28 0.0000 -0.0212 -0.0207 0.0000 -0.0188 0.0393 -0.0000 0.0003
29 -0.0000 -0.0443 0.0050 0.0000 0.0153 0.0432 -0.0000 0.0030
30 -0.0520 0.0000 -0.0000 0.0024 0.0000 -0.0000 0.0047 0.0000
31 -0.0001 -0.1435 -0.0733 0.0000 -0.1327 0.0272 0.0000 -0.0737
32 -0.0000 -0.0520 -0.1813 0.0000 0.0633 -0.1481 -0.0000 0.0237
33 0.1234 0.0000 0.0000 -0.0336 0.0000 0.0000 -0.0742 0.0000
34 0.0000 0.3379 -0.0398 -0.0000 0.0138 0.0129 -0.0000 0.0037
35 0.0000 -0.0398 0.6041 -0.0000 -0.0265 -0.0781 0.0000 0.0034
36 -0.0336 -0.0000 -0.0000 0.0506 -0.0000 0.0000 0.0060 -0.0000
37 0.0000 0.0138 -0.0265 -0.0000 0.7501 0.0639 -0.0001 -0.4629
38 0.0000 0.0129 -0.0781 0.0000 0.0639 0.5546 -0.0001 -0.0541
39 -0.0742 -0.0000 0.0000 0.0060 -0.0001 -0.0001 0.1768 0.0001
40 0.0000 0.0037 0.0034 -0.0000 -0.4629 -0.0541 0.0001 0.5795
41 -0.0000 0.0046 0.0100 -0.0000 -0.0530 -0.0935 0.0000 0.0678
42 0.0187 0.0000 -0.0000 -0.0035 0.0001 0.0000 -0.0642 -0.0001
43 -0.0000 -0.0026 0.0205 0.0000 -0.1419 -0.0149 0.0000 -0.0452
44 0.0000 0.0044 0.0076 -0.0000 -0.0526 -0.2418 0.0000 -0.0383
45 -0.0007 -0.0000 -0.0000 0.0046 0.0001 0.0000 -0.0667 -0.0000
46 0.0000 -0.0020 -0.0159 -0.0000 -0.0158 -0.0646 0.0000 -0.0004
47 -0.0000 -0.0009 0.0050 0.0000 -0.0380 0.0289 0.0000 0.0015
48 0.0014 -0.0000 0.0000 -0.0008 0.0000 -0.0000 0.0004 -0.0000
49 0.0000 -0.0057 0.0044 0.0000 -0.0048 0.0142 -0.0000 0.0051
50 0.0000 0.0065 -0.0138 -0.0000 0.0085 -0.0595 0.0000 -0.0005
51 0.0075 0.0000 0.0000 0.0037 -0.0000 0.0000 -0.0012 0.0000
52 0.0000 0.0016 -0.0069 0.0000 0.0197 -0.0027 -0.0000 -0.0171
53 -0.0000 -0.0027 -0.0004 -0.0000 0.0023 0.0034 0.0000 -0.0032
54 0.0012 0.0000 -0.0000 0.0015 0.0000 -0.0000 -0.0016 -0.0000
55 0.0000 0.0002 -0.0005 -0.0000 -0.0002 -0.0004 -0.0000 0.0008
56 -0.0000 -0.0003 -0.0008 0.0000 -0.0000 0.0005 0.0000 -0.0008
57 0.0000 0.0000 0.0000 -0.0003 0.0000 -0.0000 0.0001 0.0000
58 -0.0000 0.0007 0.0002 0.0000 0.0004 -0.0002 0.0000 0.0001
59 0.0000 -0.0008 0.0005 0.0000 -0.0009 0.0004 0.0000 -0.0003
60 -0.0002 -0.0000 0.0000 -0.0001 -0.0000 -0.0000 0.0000 0.0000
61 -0.0000 0.0003 0.0011 -0.0000 -0.0005 0.0003 0.0000 0.0001
62 0.0000 -0.0017 -0.0015 0.0000 -0.0011 0.0004 -0.0000 0.0003
63 -0.0004 0.0000 -0.0000 0.0004 0.0000 0.0000 -0.0002 -0.0000
64 0.0000 0.0028 0.0003 -0.0000 -0.0010 -0.0003 -0.0000 0.0020
65 -0.0000 0.0009 0.0027 0.0000 -0.0006 0.0000 0.0000 0.0004
66 -0.0006 0.0000 -0.0000 -0.0030 -0.0000 -0.0000 0.0000 0.0000
67 0.0000 -0.0002 -0.0019 0.0000 0.0101 -0.0097 0.0000 0.0010
68 0.0000 0.0023 -0.0006 -0.0000 0.0232 -0.0214 -0.0000 -0.0015
69 0.0063 0.0000 -0.0000 -0.0011 -0.0000 0.0000 0.0065 0.0000
70 0.0000 0.0008 -0.0000 -0.0000 -0.0058 0.0022 0.0000 0.0007
71 -0.0000 0.0010 0.0013 -0.0000 -0.0014 -0.0004 0.0000 0.0015
72 -0.0007 0.0000 0.0000 -0.0002 0.0000 -0.0000 0.0064 0.0000
73 0.0000 -0.0001 0.0015 -0.0000 -0.0018 -0.0003 0.0000 0.0036
74 0.0000 0.0007 0.0007 -0.0000 -0.0016 0.0003 -0.0000 0.0050
75 0.0007 -0.0000 -0.0000 0.0003 -0.0000 -0.0000 0.0001 0.0000
41 42 43 44 45 46 47 48
1 0.0003 -0.0000 -0.0006 -0.0003 -0.0000 0.0007 -0.0001 -0.0000
2 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0004 -0.0000 0.0000
3 -0.0000 0.0000 -0.0000 -0.0000 0.0001 0.0000 0.0000 -0.0000
4 -0.0001 -0.0000 0.0018 0.0006 -0.0000 -0.0014 0.0002 -0.0000
5 -0.0007 0.0000 -0.0020 -0.0002 0.0000 -0.0016 -0.0012 0.0000
6 -0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0000 -0.0000 -0.0002
7 -0.0002 0.0000 -0.0012 -0.0017 0.0000 0.0030 -0.0004 -0.0000
8 0.0007 0.0000 0.0007 0.0006 -0.0000 -0.0003 0.0007 0.0000
9 -0.0000 -0.0000 -0.0000 -0.0000 0.0002 0.0000 0.0000 -0.0002
10 0.0003 0.0000 0.0010 0.0018 -0.0000 -0.0023 -0.0000 0.0000
11 -0.0001 0.0000 -0.0005 -0.0010 -0.0000 0.0013 -0.0002 0.0000
12 0.0000 0.0001 -0.0000 -0.0000 -0.0002 -0.0000 0.0000 0.0002
13 -0.0002 0.0000 -0.0010 0.0002 0.0000 -0.0002 -0.0001 0.0000
14 0.0009 0.0000 0.0023 0.0015 0.0000 -0.0036 0.0010 0.0000
15 -0.0000 0.0003 -0.0000 -0.0000 -0.0003 -0.0000 0.0000 0.0000
16 0.0033 -0.0000 0.0028 0.0040 0.0000 -0.0072 0.0026 0.0000
17 0.0001 -0.0000 -0.0049 -0.0065 0.0000 0.0101 -0.0026 -0.0000
18 -0.0000 -0.0003 -0.0000 0.0000 0.0010 0.0000 0.0000 0.0000
19 -0.0008 0.0000 -0.0016 -0.0022 -0.0000 0.0063 -0.0013 0.0000
20 0.0002 0.0000 0.0007 -0.0009 0.0000 0.0004 0.0007 -0.0000
21 0.0000 0.0001 0.0000 0.0000 0.0001 -0.0000 -0.0000 -0.0004
22 0.0007 -0.0000 -0.0027 -0.0009 -0.0000 0.0025 -0.0068 -0.0000
23 -0.0008 0.0000 -0.0004 0.0036 0.0000 -0.0098 -0.0018 -0.0000
24 0.0000 -0.0008 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0038
25 0.0011 -0.0000 0.0038 0.0010 -0.0000 -0.0057 0.0017 -0.0000
26 -0.0001 0.0000 -0.0003 -0.0007 0.0000 0.0027 0.0004 0.0000
27 0.0000 0.0002 -0.0000 -0.0000 0.0001 0.0000 0.0000 -0.0002
28 -0.0067 0.0000 -0.0212 -0.0076 0.0000 0.0382 -0.0062 -0.0000
29 -0.0113 0.0000 -0.0279 -0.0192 0.0000 0.0406 -0.0538 -0.0000
30 0.0000 0.0026 0.0000 0.0000 0.0008 -0.0000 0.0000 0.0090
31 0.0344 0.0000 0.0426 0.0074 0.0000 -0.0238 0.0254 0.0000
32 0.0021 0.0000 -0.0151 -0.0418 0.0000 0.0104 -0.0177 -0.0000
33 -0.0000 0.0187 -0.0000 0.0000 -0.0007 0.0000 -0.0000 0.0014
34 0.0046 0.0000 -0.0026 0.0044 -0.0000 -0.0020 -0.0009 -0.0000
35 0.0100 -0.0000 0.0205 0.0076 -0.0000 -0.0159 0.0050 0.0000
36 -0.0000 -0.0035 0.0000 -0.0000 0.0046 -0.0000 0.0000 -0.0008
37 -0.0530 0.0001 -0.1419 -0.0526 0.0001 -0.0158 -0.0380 0.0000
38 -0.0935 0.0000 -0.0149 -0.2418 0.0000 -0.0646 0.0289 -0.0000
39 0.0000 -0.0642 0.0000 0.0000 -0.0667 0.0000 0.0000 0.0004
40 0.0678 -0.0001 -0.0452 -0.0383 -0.0000 -0.0004 0.0015 -0.0000
41 0.0903 -0.0000 -0.0582 -0.0025 0.0000 0.0091 -0.0097 -0.0000
42 -0.0000 0.0304 0.0000 0.0000 0.0177 -0.0000 0.0000 0.0049
43 -0.0582 0.0000 0.6968 -0.0409 -0.0001 -0.3287 -0.0474 0.0000
44 -0.0025 0.0000 -0.0409 0.6391 -0.0000 0.0087 -0.1226 0.0000
45 0.0000 0.0177 -0.0001 -0.0000 0.1075 0.0000 0.0000 -0.0482
46 0.0091 -0.0000 -0.3287 0.0087 0.0000 0.6872 0.0098 -0.0001
47 -0.0097 0.0000 -0.0474 -0.1226 0.0000 0.0098 0.6877 -0.0000
48 -0.0000 0.0049 0.0000 0.0000 -0.0482 -0.0001 -0.0000 0.1164
49 -0.0027 -0.0000 -0.0404 0.0232 0.0000 -0.1869 0.1306 0.0000
50 0.0114 -0.0000 0.0662 0.0349 -0.0000 0.0531 -0.2563 0.0000
51 0.0000 -0.0013 0.0000 -0.0000 0.0074 0.0000 0.0000 -0.0632
52 -0.0012 0.0000 0.0007 0.0014 0.0000 -0.0493 -0.0062 0.0000
53 -0.0005 -0.0000 -0.0050 -0.0065 0.0000 0.0354 0.0064 -0.0000
54 -0.0000 0.0000 -0.0000 0.0000 0.0058 0.0000 -0.0000 0.0061
55 0.0000 -0.0000 -0.0003 -0.0004 -0.0000 -0.0001 0.0003 -0.0000
56 0.0001 0.0000 0.0007 0.0007 0.0000 -0.0002 -0.0004 0.0000
57 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000
58 -0.0000 -0.0000 -0.0003 -0.0004 -0.0000 0.0004 -0.0003 -0.0000
59 0.0001 0.0000 0.0006 0.0007 -0.0000 -0.0006 0.0003 -0.0000
60 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0001
61 0.0000 0.0000 0.0003 0.0004 -0.0000 -0.0004 0.0002 -0.0000
62 0.0001 -0.0000 0.0006 0.0005 -0.0000 -0.0007 0.0004 -0.0000
63 0.0000 -0.0000 -0.0000 0.0000 0.0001 -0.0000 -0.0000 -0.0000
64 0.0001 -0.0000 -0.0005 -0.0006 -0.0000 -0.0000 0.0003 -0.0000
65 0.0003 -0.0000 -0.0000 0.0001 -0.0000 0.0001 0.0000 -0.0000
66 -0.0000 -0.0002 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000
67 0.0014 -0.0000 -0.1442 0.1283 0.0000 -0.0145 0.0266 0.0000
68 0.0044 -0.0000 0.1255 -0.2404 -0.0000 -0.0023 0.0047 0.0000
69 -0.0000 -0.0042 0.0000 -0.0000 -0.0300 0.0000 -0.0000 0.0010
70 -0.0016 0.0000 -0.0097 -0.0330 0.0000 -0.0961 -0.0902 0.0000
71 -0.0005 -0.0000 -0.0028 -0.0027 0.0000 -0.0879 -0.2733 0.0000
72 0.0000 -0.0006 0.0000 0.0000 0.0028 0.0000 0.0000 -0.0300
73 0.0005 -0.0000 -0.0015 -0.0009 -0.0000 0.0020 -0.0019 -0.0000
74 0.0003 0.0000 -0.0000 -0.0031 -0.0000 0.0060 0.0064 -0.0000
75 0.0000 0.0000 0.0000 0.0000 -0.0010 -0.0000 0.0000 0.0001
49 50 51 52 53 54 55 56
1 -0.0016 0.0002 0.0000 0.0019 0.0003 -0.0000 -0.0603 0.1179
2 0.0004 0.0006 -0.0000 -0.0009 -0.0002 -0.0000 0.0652 -0.4807
3 -0.0000 -0.0000 0.0001 0.0000 0.0000 0.0003 0.0000 -0.0002
4 0.0035 -0.0015 -0.0000 -0.0022 -0.0002 0.0000 -0.0240 0.0078
5 -0.0012 -0.0029 -0.0000 0.0026 0.0009 0.0000 0.0527 -0.0088
6 -0.0000 0.0000 -0.0006 -0.0000 0.0000 0.0002 0.0000 0.0000
7 -0.0006 0.0046 0.0000 0.0006 -0.0005 0.0000 0.0017 -0.0073
8 0.0013 0.0000 -0.0000 -0.0013 -0.0003 -0.0000 0.0020 0.0045
9 0.0000 -0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000
10 -0.0001 -0.0032 0.0000 -0.0007 0.0005 -0.0000 -0.0016 0.0006
11 -0.0001 0.0016 0.0000 0.0002 -0.0004 -0.0000 0.0020 -0.0033
12 0.0000 -0.0000 -0.0002 -0.0000 -0.0000 -0.0000 0.0000 -0.0000
13 0.0002 0.0001 -0.0000 0.0003 -0.0001 -0.0000 0.0016 -0.0026
14 0.0009 -0.0040 -0.0000 -0.0015 -0.0000 0.0000 -0.0014 0.0007
15 -0.0000 -0.0000 -0.0004 0.0000 -0.0000 0.0000 0.0000 -0.0000
16 0.0004 -0.0102 -0.0000 -0.0021 0.0004 0.0000 0.0002 -0.0006
17 -0.0025 0.0091 -0.0000 0.0040 0.0003 0.0000 0.0015 0.0019
18 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0001 -0.0000 0.0000
19 -0.0053 0.0098 0.0000 0.0020 -0.0007 0.0000 -0.0087 0.0027
20 0.0083 0.0037 -0.0000 -0.0025 -0.0015 0.0000 -0.0022 0.0030
21 0.0000 0.0000 0.0041 -0.0000 -0.0000 0.0001 0.0000 -0.0000
22 0.0325 0.0038 -0.0000 -0.0146 -0.0009 0.0000 -0.0020 0.0007
23 0.0063 -0.0462 0.0000 0.0112 0.0048 -0.0000 0.0001 -0.0006
24 -0.0000 0.0000 0.0040 -0.0000 -0.0000 -0.0028 -0.0000 0.0000
25 -0.0128 -0.0117 0.0000 0.0117 0.0007 -0.0000 0.0023 -0.0020
26 -0.0044 0.0055 -0.0000 -0.0007 -0.0085 0.0000 -0.0013 -0.0029
27 0.0000 0.0000 -0.0020 -0.0000 0.0000 0.0013 0.0000 0.0000
28 -0.1444 -0.0274 0.0000 -0.0074 -0.0418 0.0000 -0.0008 0.0018
29 -0.0668 -0.2393 0.0000 -0.0140 -0.0058 0.0000 -0.0007 0.0013
30 0.0000 0.0000 -0.0643 0.0000 0.0000 0.0018 0.0000 -0.0000
31 -0.0065 -0.0645 -0.0000 -0.0122 0.0034 0.0000 -0.0004 0.0004
32 -0.0441 0.0213 0.0000 0.0133 -0.0048 -0.0000 -0.0002 -0.0003
33 0.0000 0.0000 0.0075 0.0000 -0.0000 0.0012 0.0000 -0.0000
34 -0.0057 0.0065 0.0000 0.0016 -0.0027 0.0000 0.0002 -0.0003
35 0.0044 -0.0138 0.0000 -0.0069 -0.0004 -0.0000 -0.0005 -0.0008
36 0.0000 -0.0000 0.0037 0.0000 -0.0000 0.0015 -0.0000 0.0000
37 -0.0048 0.0085 -0.0000 0.0197 0.0023 0.0000 -0.0002 -0.0000
38 0.0142 -0.0595 0.0000 -0.0027 0.0034 -0.0000 -0.0004 0.0005
39 -0.0000 0.0000 -0.0012 -0.0000 0.0000 -0.0016 -0.0000 0.0000
40 0.0051 -0.0005 0.0000 -0.0171 -0.0032 -0.0000 0.0008 -0.0008
41 -0.0027 0.0114 0.0000 -0.0012 -0.0005 -0.0000 0.0000 0.0001
42 -0.0000 -0.0000 -0.0013 0.0000 -0.0000 0.0000 -0.0000 0.0000
43 -0.0404 0.0662 0.0000 0.0007 -0.0050 -0.0000 -0.0003 0.0007
44 0.0232 0.0349 -0.0000 0.0014 -0.0065 0.0000 -0.0004 0.0007
45 0.0000 -0.0000 0.0074 0.0000 0.0000 0.0058 -0.0000 0.0000
46 -0.1869 0.0531 0.0000 -0.0493 0.0354 0.0000 -0.0001 -0.0002
47 0.1306 -0.2563 0.0000 -0.0062 0.0064 -0.0000 0.0003 -0.0004
48 0.0000 0.0000 -0.0632 0.0000 -0.0000 0.0061 -0.0000 0.0000
49 0.6358 -0.0079 -0.0001 -0.2578 -0.0404 0.0001 0.0001 0.0003
50 -0.0079 0.6647 -0.0001 0.0143 -0.0982 0.0000 -0.0006 0.0006
51 -0.0001 -0.0001 0.1250 0.0000 0.0000 -0.0262 0.0000 -0.0000
52 -0.2578 0.0143 0.0000 0.3705 0.0805 -0.0001 0.0000 -0.0006
53 -0.0404 -0.0982 0.0000 0.0805 0.6121 -0.0004 0.0000 -0.0003
54 0.0001 0.0000 -0.0262 -0.0001 -0.0004 0.0184 -0.0000 0.0000
55 0.0001 -0.0006 0.0000 0.0000 0.0000 -0.0000 0.0890 -0.1157
56 0.0003 0.0006 -0.0000 -0.0006 -0.0003 0.0000 -0.1157 0.4883
57 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0002 -0.0000 0.0002
58 -0.0004 -0.0001 -0.0000 0.0002 -0.0001 0.0000 -0.0002 0.0005
59 0.0011 0.0006 0.0000 -0.0004 0.0000 -0.0000 -0.0023 0.0003
60 0.0000 0.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
61 0.0005 0.0003 -0.0000 -0.0002 0.0001 -0.0000 0.0006 -0.0001
62 0.0009 0.0006 0.0000 -0.0002 0.0002 -0.0000 0.0004 0.0002
63 -0.0000 -0.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 -0.0000
64 -0.0001 -0.0002 0.0000 0.0005 0.0004 -0.0000 0.0013 -0.0007
65 0.0001 0.0001 -0.0000 0.0001 0.0000 0.0000 -0.0003 0.0000
66 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000
67 -0.0046 -0.0010 0.0000 -0.0017 0.0014 0.0000 -0.0001 0.0002
68 -0.0004 -0.0004 -0.0000 -0.0008 -0.0006 0.0000 0.0000 -0.0003
69 0.0000 -0.0000 0.0052 -0.0000 -0.0000 0.0012 0.0000 -0.0000
70 0.0058 0.0146 -0.0000 0.0051 0.0022 -0.0000 0.0001 -0.0001
71 -0.0163 -0.0239 0.0000 0.0002 0.0017 0.0000 0.0001 -0.0002
72 0.0000 -0.0000 0.0045 -0.0000 -0.0000 -0.0045 -0.0000 0.0000
73 -0.0184 -0.0511 0.0000 -0.0467 -0.0306 0.0000 0.0004 -0.0002
74 -0.0063 -0.0133 0.0000 -0.0815 -0.4974 0.0004 0.0006 -0.0003
75 -0.0000 0.0000 -0.0019 0.0001 0.0004 -0.0026 0.0000 -0.0000
57 58 59 60 61 62 63 64
1 0.0001 0.0040 0.0006 -0.0000 -0.0008 0.0013 0.0000 0.0023
2 -0.0003 -0.0017 0.0017 0.0000 -0.0016 -0.0003 -0.0000 -0.0006
3 -0.0057 0.0000 -0.0000 -0.0045 -0.0000 -0.0000 -0.0001 -0.0000
4 -0.0000 0.0063 0.0168 0.0000 -0.0056 -0.0003 -0.0000 -0.0004
5 0.0000 -0.0137 -0.0231 -0.0000 0.0007 -0.0008 0.0000 0.0008
6 -0.0023 -0.0000 0.0000 0.0029 -0.0000 -0.0000 0.0060 0.0000
7 -0.0000 -0.1112 0.1047 -0.0000 -0.0126 0.0005 0.0000 0.0013
8 -0.0000 0.1063 -0.2696 0.0000 -0.0290 0.0033 -0.0000 0.0002
9 -0.0013 -0.0000 0.0000 -0.0246 -0.0000 0.0000 0.0030 -0.0000
10 -0.0000 -0.0108 0.0017 0.0000 -0.1383 -0.1208 -0.0000 -0.0118
11 0.0000 0.0312 0.0008 0.0000 -0.1225 -0.2511 -0.0000 0.0016
12 -0.0012 0.0000 -0.0000 0.0001 -0.0000 -0.0000 -0.0360 0.0000
13 0.0000 -0.0056 0.0001 -0.0000 0.0120 -0.0181 -0.0000 -0.3370
14 0.0000 -0.0000 -0.0008 -0.0000 0.0110 -0.0221 -0.0000 0.0217
15 0.0001 -0.0000 -0.0000 0.0052 0.0000 -0.0000 0.0042 -0.0000
16 -0.0000 -0.0001 -0.0030 0.0000 -0.0029 0.0004 -0.0000 -0.0178
17 -0.0000 -0.0011 0.0001 -0.0000 0.0020 -0.0031 0.0000 0.0044
18 0.0014 0.0000 -0.0000 -0.0010 -0.0000 -0.0000 0.0076 -0.0000
19 -0.0000 -0.0025 -0.0021 0.0000 0.0005 0.0021 -0.0000 -0.0038
20 0.0000 -0.0018 -0.0046 -0.0000 0.0008 -0.0002 0.0000 -0.0006
21 0.0032 -0.0000 -0.0000 0.0044 0.0000 0.0000 -0.0013 0.0000
22 -0.0000 -0.0001 0.0030 0.0000 0.0001 0.0005 0.0000 -0.0011
23 -0.0000 -0.0007 0.0007 -0.0000 0.0006 0.0011 0.0000 0.0020
24 -0.0004 -0.0000 0.0000 0.0007 -0.0000 0.0000 -0.0006 -0.0000
25 0.0000 0.0001 -0.0006 -0.0000 0.0012 0.0012 -0.0000 0.0022
26 0.0000 0.0001 0.0002 0.0000 -0.0001 -0.0001 0.0000 -0.0004
27 0.0006 0.0000 -0.0000 -0.0001 -0.0000 -0.0000 0.0001 -0.0000
28 -0.0000 -0.0010 0.0013 -0.0000 0.0010 0.0015 0.0000 -0.0013
29 -0.0000 -0.0008 0.0005 0.0000 0.0006 0.0010 0.0000 -0.0007
30 -0.0005 0.0000 -0.0000 -0.0004 0.0000 -0.0000 0.0001 0.0000
31 -0.0000 0.0005 -0.0011 -0.0000 -0.0013 -0.0011 0.0000 -0.0008
32 0.0000 -0.0006 0.0009 0.0000 0.0004 0.0011 0.0000 -0.0005
33 0.0000 -0.0000 0.0000 -0.0002 -0.0000 0.0000 -0.0004 0.0000
34 0.0000 0.0007 -0.0008 -0.0000 0.0003 -0.0017 0.0000 0.0028
35 0.0000 0.0002 0.0005 0.0000 0.0011 -0.0015 -0.0000 0.0003
36 -0.0003 0.0000 0.0000 -0.0001 -0.0000 0.0000 0.0004 -0.0000
37 0.0000 0.0004 -0.0009 -0.0000 -0.0005 -0.0011 0.0000 -0.0010
38 -0.0000 -0.0002 0.0004 -0.0000 0.0003 0.0004 0.0000 -0.0003
39 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0002 -0.0000
40 0.0000 0.0001 -0.0003 0.0000 0.0001 0.0003 -0.0000 0.0020
41 -0.0000 -0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0001
42 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000
43 0.0000 -0.0003 0.0006 -0.0000 0.0003 0.0006 -0.0000 -0.0005
44 -0.0000 -0.0004 0.0007 -0.0000 0.0004 0.0005 0.0000 -0.0006
45 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0001 -0.0000
46 0.0000 0.0004 -0.0006 0.0000 -0.0004 -0.0007 -0.0000 -0.0000
47 0.0000 -0.0003 0.0003 0.0000 0.0002 0.0004 -0.0000 0.0003
48 0.0000 -0.0000 -0.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0000
49 0.0000 -0.0004 0.0011 0.0000 0.0005 0.0009 -0.0000 -0.0001
50 0.0000 -0.0001 0.0006 0.0000 0.0003 0.0006 -0.0000 -0.0002
51 -0.0000 -0.0000 0.0000 0.0001 -0.0000 0.0000 0.0001 0.0000
52 -0.0000 0.0002 -0.0004 -0.0000 -0.0002 -0.0002 0.0000 0.0005
53 0.0000 -0.0001 0.0000 -0.0000 0.0001 0.0002 0.0000 0.0004
54 -0.0002 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
55 -0.0000 -0.0002 -0.0023 -0.0000 0.0006 0.0004 0.0000 0.0013
56 0.0002 0.0005 0.0003 -0.0000 -0.0001 0.0002 -0.0000 -0.0007
57 0.0054 0.0000 0.0000 0.0010 0.0000 0.0000 -0.0000 0.0000
58 0.0000 0.1182 -0.1175 0.0000 0.0009 -0.0009 0.0000 0.0005
59 0.0000 -0.1175 0.2893 -0.0000 0.0011 0.0018 -0.0000 -0.0017
60 0.0010 0.0000 -0.0000 0.0189 0.0000 0.0000 -0.0033 -0.0000
61 0.0000 0.0009 0.0011 0.0000 0.1443 0.1347 0.0000 0.0011
62 0.0000 -0.0009 0.0018 0.0000 0.1347 0.2685 0.0000 0.0005
63 -0.0000 0.0000 -0.0000 -0.0033 0.0000 0.0000 0.0248 0.0000
64 0.0000 0.0005 -0.0017 -0.0000 0.0011 0.0005 0.0000 0.3609
65 -0.0000 0.0013 -0.0001 0.0000 -0.0007 0.0011 0.0000 -0.0254
66 0.0002 -0.0000 -0.0000 0.0008 -0.0000 -0.0000 -0.0046 0.0000
67 -0.0000 -0.0002 0.0004 0.0000 0.0002 0.0003 -0.0000 -0.0004
68 -0.0000 0.0001 -0.0004 0.0000 -0.0002 -0.0004 -0.0000 0.0004
69 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000
70 0.0000 0.0001 -0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0005
71 -0.0000 0.0001 -0.0004 0.0000 -0.0001 -0.0002 -0.0000 0.0006
72 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000
73 0.0000 0.0002 -0.0003 -0.0000 -0.0000 -0.0001 0.0000 0.0006
74 0.0000 0.0003 -0.0005 -0.0000 0.0000 -0.0001 -0.0000 0.0008
75 0.0001 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000
65 66 67 68 69 70 71 72
1 -0.0002 0.0000 -0.0002 0.0002 0.0000 0.0003 0.0004 -0.0000
2 0.0004 0.0000 -0.0001 0.0001 -0.0000 -0.0001 0.0000 0.0000
3 0.0000 -0.0007 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000
4 0.0003 -0.0000 0.0006 -0.0009 -0.0000 -0.0005 -0.0013 -0.0000
5 -0.0014 0.0000 -0.0010 0.0012 0.0000 0.0004 0.0013 0.0000
6 -0.0000 -0.0006 -0.0000 0.0000 0.0001 0.0000 0.0000 0.0001
7 0.0014 -0.0000 -0.0004 0.0005 -0.0000 0.0003 0.0004 0.0000
8 -0.0042 0.0000 -0.0001 0.0003 0.0000 0.0000 0.0002 0.0000
9 -0.0000 0.0068 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0001
10 0.0290 0.0000 0.0007 -0.0008 -0.0000 -0.0006 -0.0008 -0.0000
11 0.0028 0.0000 -0.0003 0.0000 -0.0000 0.0004 0.0003 -0.0000
12 0.0000 0.0012 -0.0000 0.0000 0.0001 0.0000 0.0000 0.0000
13 0.0233 -0.0000 -0.0002 0.0005 -0.0000 0.0001 0.0004 -0.0000
14 -0.0606 -0.0000 -0.0007 0.0008 0.0000 0.0001 0.0008 0.0000
15 -0.0000 -0.0302 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0001
16 -0.0270 -0.0000 -0.0014 0.0018 -0.0000 0.0000 0.0023 0.0000
17 0.0066 0.0000 -0.0010 0.0008 0.0000 0.0005 0.0005 -0.0000
18 -0.0000 0.0040 0.0000 -0.0000 -0.0007 -0.0000 -0.0000 -0.0001
19 -0.0014 -0.0000 0.0011 -0.0016 0.0000 -0.0008 -0.0014 -0.0000
20 -0.0047 0.0000 -0.0009 0.0013 0.0000 0.0008 0.0007 -0.0000
21 -0.0000 0.0039 0.0000 -0.0000 0.0002 0.0000 -0.0000 -0.0005
22 -0.0010 0.0000 0.0005 -0.0008 0.0000 -0.0003 -0.0029 0.0000
23 0.0013 -0.0000 -0.0007 0.0010 -0.0000 0.0008 0.0007 -0.0000
24 0.0000 0.0001 0.0000 -0.0000 -0.0003 -0.0000 0.0000 0.0006
25 -0.0006 -0.0000 0.0004 -0.0010 0.0000 0.0008 0.0002 -0.0000
26 -0.0006 -0.0000 0.0002 -0.0001 0.0000 -0.0001 0.0002 0.0000
27 0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0001
28 0.0001 -0.0000 0.0020 -0.0038 0.0000 -0.0031 0.0016 -0.0000
29 -0.0003 -0.0000 0.0007 -0.0013 0.0000 0.0008 -0.0058 0.0000
30 0.0000 0.0001 -0.0000 0.0000 -0.0011 0.0000 0.0000 0.0043
31 -0.0001 -0.0000 -0.0031 -0.0004 -0.0000 -0.0004 0.0031 -0.0000
32 -0.0011 0.0000 0.0004 -0.0060 0.0000 0.0001 -0.0000 0.0000
33 -0.0000 -0.0006 0.0000 0.0000 0.0063 0.0000 -0.0000 -0.0007
34 0.0009 0.0000 -0.0002 0.0023 0.0000 0.0008 0.0010 0.0000
35 0.0027 -0.0000 -0.0019 -0.0006 -0.0000 -0.0000 0.0013 0.0000
36 0.0000 -0.0030 0.0000 -0.0000 -0.0011 -0.0000 -0.0000 -0.0002
37 -0.0006 -0.0000 0.0101 0.0232 -0.0000 -0.0058 -0.0014 0.0000
38 0.0000 -0.0000 -0.0097 -0.0214 0.0000 0.0022 -0.0004 -0.0000
39 0.0000 0.0000 0.0000 -0.0000 0.0065 0.0000 0.0000 0.0064
40 0.0004 0.0000 0.0010 -0.0015 0.0000 0.0007 0.0015 0.0000
41 0.0003 -0.0000 0.0014 0.0044 -0.0000 -0.0016 -0.0005 0.0000
42 -0.0000 -0.0002 -0.0000 -0.0000 -0.0042 0.0000 -0.0000 -0.0006
43 -0.0000 -0.0000 -0.1442 0.1255 0.0000 -0.0097 -0.0028 0.0000
44 0.0001 -0.0000 0.1283 -0.2404 -0.0000 -0.0330 -0.0027 0.0000
45 -0.0000 0.0000 0.0000 -0.0000 -0.0300 0.0000 0.0000 0.0028
46 0.0001 0.0000 -0.0145 -0.0023 0.0000 -0.0961 -0.0879 0.0000
47 0.0000 0.0000 0.0266 0.0047 -0.0000 -0.0902 -0.2733 0.0000
48 -0.0000 0.0000 0.0000 0.0000 0.0010 0.0000 0.0000 -0.0300
49 0.0001 -0.0000 -0.0046 -0.0004 0.0000 0.0058 -0.0163 0.0000
50 0.0001 0.0000 -0.0010 -0.0004 -0.0000 0.0146 -0.0239 -0.0000
51 -0.0000 0.0000 0.0000 -0.0000 0.0052 -0.0000 0.0000 0.0045
52 0.0001 0.0000 -0.0017 -0.0008 -0.0000 0.0051 0.0002 -0.0000
53 0.0000 -0.0000 0.0014 -0.0006 -0.0000 0.0022 0.0017 -0.0000
54 0.0000 0.0000 0.0000 0.0000 0.0012 -0.0000 0.0000 -0.0045
55 -0.0003 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0001 -0.0000
56 0.0000 -0.0000 0.0002 -0.0003 -0.0000 -0.0001 -0.0002 0.0000
57 -0.0000 0.0002 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000
58 0.0013 -0.0000 -0.0002 0.0001 -0.0000 0.0001 0.0001 0.0000
59 -0.0001 -0.0000 0.0004 -0.0004 0.0000 -0.0001 -0.0004 -0.0000
60 0.0000 0.0008 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000
61 -0.0007 -0.0000 0.0002 -0.0002 -0.0000 0.0000 -0.0001 0.0000
62 0.0011 -0.0000 0.0003 -0.0004 0.0000 0.0000 -0.0002 0.0000
63 0.0000 -0.0046 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000
64 -0.0254 0.0000 -0.0004 0.0004 -0.0000 0.0005 0.0006 -0.0000
65 0.0573 0.0000 0.0001 -0.0001 -0.0000 -0.0001 -0.0002 0.0000
66 0.0000 0.0228 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000
67 0.0001 0.0000 0.1537 -0.1410 -0.0000 0.0008 -0.0014 -0.0000
68 -0.0001 -0.0000 -0.1410 0.2540 -0.0000 0.0011 0.0026 -0.0000
69 -0.0000 -0.0000 -0.0000 -0.0000 0.0210 -0.0000 -0.0000 -0.0039
70 -0.0001 -0.0000 0.0008 0.0011 -0.0000 0.1015 0.1017 -0.0000
71 -0.0002 0.0000 -0.0014 0.0026 -0.0000 0.1017 0.2967 -0.0000
72 0.0000 0.0000 -0.0000 -0.0000 -0.0039 -0.0000 -0.0000 0.0210
73 -0.0001 -0.0000 0.0006 -0.0004 -0.0000 0.0001 0.0028 0.0000
74 -0.0002 -0.0000 0.0009 -0.0008 -0.0000 -0.0009 -0.0009 0.0000
75 0.0000 0.0000 0.0000 -0.0000 -0.0001 0.0000 -0.0000 0.0008
73 74 75
1 -0.0000 0.0005 0.0000
2 -0.0000 -0.0003 0.0000
3 -0.0000 -0.0000 -0.0002
4 0.0001 -0.0004 0.0000
5 0.0003 0.0005 0.0000
6 -0.0000 -0.0000 -0.0000
7 0.0001 0.0003 -0.0000
8 -0.0001 -0.0002 -0.0000
9 -0.0000 -0.0000 0.0000
10 -0.0005 -0.0012 0.0000
11 0.0004 0.0008 0.0000
12 0.0000 0.0000 -0.0000
13 0.0000 0.0002 -0.0000
14 0.0005 0.0004 -0.0000
15 0.0000 0.0000 0.0000
16 0.0001 -0.0004 -0.0000
17 -0.0003 -0.0004 -0.0000
18 -0.0000 -0.0000 0.0000
19 -0.0007 -0.0015 0.0000
20 0.0007 0.0012 -0.0000
21 0.0000 0.0000 -0.0004
22 -0.0019 -0.0013 0.0000
23 0.0002 -0.0000 0.0000
24 0.0000 -0.0000 -0.0004
25 0.0024 0.0033 0.0000
26 0.0013 -0.0028 -0.0000
27 -0.0000 -0.0000 0.0006
28 -0.0102 -0.0053 0.0000
29 -0.0002 0.0003 -0.0000
30 0.0000 0.0000 0.0014
31 0.0003 0.0007 -0.0000
32 -0.0017 0.0007 -0.0000
33 0.0000 0.0000 0.0007
34 -0.0001 0.0007 -0.0000
35 0.0015 0.0007 -0.0000
36 -0.0000 -0.0000 0.0003
37 -0.0018 -0.0016 -0.0000
38 -0.0003 0.0003 -0.0000
39 0.0000 -0.0000 0.0001
40 0.0036 0.0050 0.0000
41 0.0005 0.0003 0.0000
42 -0.0000 0.0000 0.0000
43 -0.0015 -0.0000 0.0000
44 -0.0009 -0.0031 0.0000
45 -0.0000 -0.0000 -0.0010
46 0.0020 0.0060 -0.0000
47 -0.0019 0.0064 0.0000
48 -0.0000 -0.0000 0.0001
49 -0.0184 -0.0063 -0.0000
50 -0.0511 -0.0133 0.0000
51 0.0000 0.0000 -0.0019
52 -0.0467 -0.0815 0.0001
53 -0.0306 -0.4974 0.0004
54 0.0000 0.0004 -0.0026
55 0.0004 0.0006 0.0000
56 -0.0002 -0.0003 -0.0000
57 0.0000 0.0000 0.0001
58 0.0002 0.0003 0.0000
59 -0.0003 -0.0005 0.0000
60 -0.0000 -0.0000 0.0000
61 -0.0000 0.0000 -0.0000
62 -0.0001 -0.0001 -0.0000
63 0.0000 -0.0000 -0.0000
64 0.0006 0.0008 0.0000
65 -0.0001 -0.0002 0.0000
66 -0.0000 -0.0000 0.0000
67 0.0006 0.0009 0.0000
68 -0.0004 -0.0008 -0.0000
69 -0.0000 -0.0000 -0.0001
70 0.0001 -0.0009 0.0000
71 0.0028 -0.0009 -0.0000
72 0.0000 0.0000 0.0008
73 0.0714 0.0807 -0.0001
74 0.0807 0.5086 -0.0004
75 -0.0001 -0.0004 0.0026
finite difference derivative dipole; delta = 1.000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = -1.3106 [ -6.2952]
d_dipole_x/ = 0.2080 [ 0.9990]
d_dipole_x/ = -0.0013 [ -0.0060]
d_dipole_x/ = 1.3752 [ 6.6054]
d_dipole_x/ = 0.1761 [ 0.8458]
d_dipole_x/ = -0.0006 [ -0.0030]
d_dipole_x/ = -0.7970 [ -3.8282]
d_dipole_x/ = -0.4546 [ -2.1837]
d_dipole_x/ = -0.0004 [ -0.0018]
d_dipole_x/ = 0.4962 [ 2.3835]
d_dipole_x/ = 0.0953 [ 0.4580]
d_dipole_x/ = 0.0015 [ 0.0074]
d_dipole_x/ = 0.2269 [ 1.0900]
d_dipole_x/ = 0.2318 [ 1.1133]
d_dipole_x/ = 0.0001 [ 0.0005]
d_dipole_x/ = 0.4815 [ 2.3129]
d_dipole_x/ = -0.1985 [ -0.9537]
d_dipole_x/ = -0.0015 [ -0.0070]
d_dipole_x/ = -0.5084 [ -2.4418]
d_dipole_x/ = -0.2563 [ -1.2310]
d_dipole_x/ = 0.0006 [ 0.0027]
d_dipole_x/ = 1.4740 [ 7.0799]
d_dipole_x/ = 0.0597 [ 0.2866]
d_dipole_x/ = -0.0005 [ -0.0023]
d_dipole_x/ = -1.3123 [ -6.3034]
d_dipole_x/ = 0.0498 [ 0.2391]
d_dipole_x/ = -0.0009 [ -0.0041]
d_dipole_x/ = -0.4312 [ -2.0710]
d_dipole_x/ = 0.2698 [ 1.2957]
d_dipole_x/ = 0.0006 [ 0.0030]
d_dipole_x/ = -0.0040 [ -0.0192]
d_dipole_x/ = 0.7783 [ 3.7383]
d_dipole_x/ = 0.0011 [ 0.0055]
d_dipole_x/ = -0.5039 [ -2.4205]
d_dipole_x/ = -0.2910 [ -1.3977]
d_dipole_x/ = 0.0001 [ 0.0003]
d_dipole_x/ = 2.1689 [ 10.4178]
d_dipole_x/ = 0.1520 [ 0.7299]
d_dipole_x/ = -0.0006 [ -0.0029]
d_dipole_x/ = -2.1606 [ -10.3778]
d_dipole_x/ = -0.1378 [ -0.6620]
d_dipole_x/ = 0.0001 [ 0.0005]
d_dipole_x/ = -0.1699 [ -0.8161]
d_dipole_x/ = -0.6216 [ -2.9858]
d_dipole_x/ = -0.0008 [ -0.0037]
d_dipole_x/ = -0.0657 [ -0.3156]
d_dipole_x/ = 0.2614 [ 1.2554]
d_dipole_x/ = -0.0004 [ -0.0021]
d_dipole_x/ = 1.0707 [ 5.1428]
d_dipole_x/ = 0.0976 [ 0.4688]
d_dipole_x/ = 0.0017 [ 0.0080]
d_dipole_x/ = -1.4790 [ -7.1038]
d_dipole_x/ = -0.3199 [ -1.5364]
d_dipole_x/ = -0.0008 [ -0.0040]
d_dipole_x/ = 0.4476 [ 2.1500]
d_dipole_x/ = -0.1446 [ -0.6944]
d_dipole_x/ = 0.0005 [ 0.0025]
d_dipole_x/ = -0.0172 [ -0.0828]
d_dipole_x/ = 0.0564 [ 0.2707]
d_dipole_x/ = -0.0001 [ -0.0003]
d_dipole_x/ = 0.0353 [ 0.1695]
d_dipole_x/ = -0.0771 [ -0.3702]
d_dipole_x/ = 0.0000 [ 0.0001]
d_dipole_x/ = 0.1232 [ 0.5918]
d_dipole_x/ = 0.0173 [ 0.0829]
d_dipole_x/ = -0.0000 [ -0.0001]
d_dipole_x/ = -0.0919 [ -0.4416]
d_dipole_x/ = 0.1298 [ 0.6236]
d_dipole_x/ = 0.0000 [ 0.0002]
d_dipole_x/ = 0.0430 [ 0.2065]
d_dipole_x/ = -0.0829 [ -0.3980]
d_dipole_x/ = 0.0001 [ 0.0003]
d_dipole_x/ = 0.4509 [ 2.1658]
d_dipole_x/ = 0.2282 [ 1.0962]
d_dipole_x/ = 0.0004 [ 0.0018]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = 0.5399 [ 2.5932]
d_dipole_y/ = -0.1990 [ -0.9557]
d_dipole_y/ = 0.0002 [ 0.0012]
d_dipole_y/ = -0.4838 [ -2.3239]
d_dipole_y/ = 0.6751 [ 3.2427]
d_dipole_y/ = -0.0008 [ -0.0040]
d_dipole_y/ = 0.1668 [ 0.8013]
d_dipole_y/ = -0.2746 [ -1.3190]
d_dipole_y/ = 0.0002 [ 0.0007]
d_dipole_y/ = -0.2447 [ -1.1754]
d_dipole_y/ = 0.2577 [ 1.2377]
d_dipole_y/ = 0.0004 [ 0.0020]
d_dipole_y/ = -0.0860 [ -0.4133]
d_dipole_y/ = -0.6802 [ -3.2673]
d_dipole_y/ = -0.0000 [ -0.0001]
d_dipole_y/ = -0.7241 [ -3.4778]
d_dipole_y/ = 1.5789 [ 7.5839]
d_dipole_y/ = -0.0004 [ -0.0018]
d_dipole_y/ = 0.2563 [ 1.2309]
d_dipole_y/ = -0.7442 [ -3.5747]
d_dipole_y/ = -0.0000 [ -0.0001]
d_dipole_y/ = -0.1151 [ -0.5530]
d_dipole_y/ = 1.6167 [ 7.7652]
d_dipole_y/ = -0.0000 [ -0.0001]
d_dipole_y/ = 0.1325 [ 0.6364]
d_dipole_y/ = -0.6368 [ -3.0589]
d_dipole_y/ = -0.0000 [ -0.0002]
d_dipole_y/ = 0.9560 [ 4.5917]
d_dipole_y/ = -0.3571 [ -1.7151]
d_dipole_y/ = -0.0000 [ -0.0001]
d_dipole_y/ = -0.5048 [ -2.4245]
d_dipole_y/ = 1.1127 [ 5.3445]
d_dipole_y/ = 0.0002 [ 0.0010]
d_dipole_y/ = 0.4306 [ 2.0684]
d_dipole_y/ = -2.0347 [ -9.7729]
d_dipole_y/ = -0.0003 [ -0.0012]
d_dipole_y/ = -0.0671 [ -0.3223]
d_dipole_y/ = -0.5091 [ -2.4452]
d_dipole_y/ = 0.0009 [ 0.0042]
d_dipole_y/ = 0.1829 [ 0.8785]
d_dipole_y/ = -0.2992 [ -1.4373]
d_dipole_y/ = -0.0002 [ -0.0008]
d_dipole_y/ = 0.4047 [ 1.9440]
d_dipole_y/ = 0.2010 [ 0.9653]
d_dipole_y/ = -0.0000 [ -0.0002]
d_dipole_y/ = -0.5979 [ -2.8720]
d_dipole_y/ = 0.3036 [ 1.4583]
d_dipole_y/ = 0.0002 [ 0.0009]
d_dipole_y/ = 0.6145 [ 2.9513]
d_dipole_y/ = -0.4893 [ -2.3503]
d_dipole_y/ = -0.0005 [ -0.0024]
d_dipole_y/ = -0.7050 [ -3.3864]
d_dipole_y/ = -0.1958 [ -0.9407]
d_dipole_y/ = -0.0001 [ -0.0007]
d_dipole_y/ = -0.0789 [ -0.3789]
d_dipole_y/ = 0.0007 [ 0.0032]
d_dipole_y/ = -0.0001 [ -0.0006]
d_dipole_y/ = 0.1169 [ 0.5616]
d_dipole_y/ = -0.1053 [ -0.5060]
d_dipole_y/ = 0.0000 [ 0.0002]
d_dipole_y/ = -0.1006 [ -0.4832]
d_dipole_y/ = -0.0878 [ -0.4216]
d_dipole_y/ = -0.0001 [ -0.0003]
d_dipole_y/ = -0.0551 [ -0.2646]
d_dipole_y/ = 0.0622 [ 0.2989]
d_dipole_y/ = -0.0000 [ -0.0002]
d_dipole_y/ = 0.1034 [ 0.4966]
d_dipole_y/ = -0.0634 [ -0.3045]
d_dipole_y/ = 0.0000 [ 0.0001]
d_dipole_y/ = -0.1426 [ -0.6852]
d_dipole_y/ = -0.1311 [ -0.6299]
d_dipole_y/ = 0.0000 [ 0.0002]
d_dipole_y/ = 0.1194 [ 0.5736]
d_dipole_y/ = 0.0242 [ 0.1164]
d_dipole_y/ = 0.0002 [ 0.0009]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = -0.0001 [ -0.0005]
d_dipole_z/ = 0.0001 [ 0.0006]
d_dipole_z/ = -0.2901 [ -1.3933]
d_dipole_z/ = 0.0002 [ 0.0010]
d_dipole_z/ = -0.0000 [ -0.0000]
d_dipole_z/ = 0.0512 [ 0.2458]
d_dipole_z/ = -0.0000 [ -0.0002]
d_dipole_z/ = -0.0001 [ -0.0003]
d_dipole_z/ = -0.2390 [ -1.1481]
d_dipole_z/ = 0.0002 [ 0.0008]
d_dipole_z/ = 0.0000 [ 0.0002]
d_dipole_z/ = -0.1449 [ -0.6959]
d_dipole_z/ = -0.0000 [ -0.0001]
d_dipole_z/ = 0.0000 [ 0.0001]
d_dipole_z/ = -0.2073 [ -0.9957]
d_dipole_z/ = 0.0000 [ 0.0001]
d_dipole_z/ = 0.0001 [ 0.0003]
d_dipole_z/ = 0.0881 [ 0.4231]
d_dipole_z/ = -0.0000 [ -0.0000]
d_dipole_z/ = 0.0000 [ 0.0002]
d_dipole_z/ = -0.0777 [ -0.3732]
d_dipole_z/ = -0.0000 [ -0.0002]
d_dipole_z/ = -0.0001 [ -0.0003]
d_dipole_z/ = 0.1809 [ 0.8687]
d_dipole_z/ = 0.0000 [ 0.0001]
d_dipole_z/ = -0.0000 [ -0.0001]
d_dipole_z/ = -0.3032 [ -1.4562]
d_dipole_z/ = -0.0001 [ -0.0002]
d_dipole_z/ = -0.0000 [ -0.0000]
d_dipole_z/ = -0.0364 [ -0.1750]
d_dipole_z/ = 0.0001 [ 0.0003]
d_dipole_z/ = -0.0002 [ -0.0008]
d_dipole_z/ = -0.0404 [ -0.1940]
d_dipole_z/ = 0.0001 [ 0.0002]
d_dipole_z/ = 0.0001 [ 0.0005]
d_dipole_z/ = -0.0234 [ -0.1123]
d_dipole_z/ = -0.0004 [ -0.0018]
d_dipole_z/ = -0.0000 [ -0.0001]
d_dipole_z/ = 0.0266 [ 0.1279]
d_dipole_z/ = 0.0003 [ 0.0014]
d_dipole_z/ = 0.0000 [ 0.0001]
d_dipole_z/ = -0.4342 [ -2.0855]
d_dipole_z/ = -0.0001 [ -0.0006]
d_dipole_z/ = 0.0001 [ 0.0003]
d_dipole_z/ = -0.2738 [ -1.3150]
d_dipole_z/ = 0.0000 [ 0.0002]
d_dipole_z/ = -0.0001 [ -0.0003]
d_dipole_z/ = -0.1862 [ -0.8944]
d_dipole_z/ = -0.0003 [ -0.0014]
d_dipole_z/ = 0.0000 [ 0.0002]
d_dipole_z/ = -0.0584 [ -0.2804]
d_dipole_z/ = 0.0003 [ 0.0016]
d_dipole_z/ = -0.0001 [ -0.0006]
d_dipole_z/ = -0.2916 [ -1.4008]
d_dipole_z/ = -0.0000 [ -0.0002]
d_dipole_z/ = -0.0001 [ -0.0004]
d_dipole_z/ = 0.2893 [ 1.3894]
d_dipole_z/ = -0.0000 [ -0.0001]
d_dipole_z/ = 0.0000 [ 0.0001]
d_dipole_z/ = 0.1561 [ 0.7497]
d_dipole_z/ = -0.0000 [ -0.0000]
d_dipole_z/ = -0.0000 [ -0.0001]
d_dipole_z/ = 0.1308 [ 0.6284]
d_dipole_z/ = -0.0000 [ -0.0000]
d_dipole_z/ = -0.0000 [ -0.0001]
d_dipole_z/ = 0.1603 [ 0.7698]
d_dipole_z/ = 0.0000 [ 0.0002]
d_dipole_z/ = -0.0000 [ -0.0001]
d_dipole_z/ = 0.1412 [ 0.6783]
d_dipole_z/ = 0.0000 [ 0.0002]
d_dipole_z/ = 0.0000 [ 0.0001]
d_dipole_z/ = 0.1306 [ 0.6273]
d_dipole_z/ = -0.0001 [ -0.0005]
d_dipole_z/ = 0.0001 [ 0.0006]
d_dipole_z/ = 0.2824 [ 1.3566]
triangle hessian written to
/people/bylaska/Work/SNWC/tifany-153814-perm/dft-b3lyp-153814.hess
derivative dipole written to
/people/bylaska/Work/SNWC/tifany-153814-perm/dft-b3lyp-153814.fd_ddipole
Deleting state for dft with suffix hess
/people/bylaska/Work/SNWC/tifany-153814-perm/dft-b3lyp-153814.movecs
Vibrational analysis via the FX method
See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross
Vib: Default input used
Nuclear Hessian passed symmetry test
---------------------------- Atom information ----------------------------
atom # X Y Z mass
--------------------------------------------------------------------------
O 1 -4.6366786D+00 5.1574809D+00 -6.1507942D-04 1.5994910D+01
C 2 -2.0632071D+00 4.9789550D+00 -2.4374364D-04 1.2000000D+01
C 3 -6.1366071D-01 7.1711716D+00 -1.1758494D-05 1.2000000D+01
C 4 2.0219323D+00 7.0279401D+00 2.0233082D-04 1.2000000D+01
C 5 3.2186606D+00 4.7185510D+00 7.7959765D-05 1.2000000D+01
C 6 1.7488065D+00 2.5107271D+00 -1.7644477D-04 1.2000000D+01
C 7 -9.0970148D-01 2.5638708D+00 -2.1280154D-04 1.2000000D+01
C 8 -2.3430945D+00 1.3989990D-01 7.9958554D-05 1.2000000D+01
O 9 -4.6567965D+00 1.1161919D-01 2.0955958D-04 1.5994910D+01
C 10 -7.7340769D-01 -2.1680001D+00 2.3492536D-04 1.2000000D+01
C 11 1.8819994D+00 -1.9670918D+00 -1.4094399D-04 1.2000000D+01
O 12 3.0560669D+00 3.5254896D-01 -4.0867522D-04 1.5994910D+01
C 13 3.6572719D+00 -4.0511295D+00 -2.4640391D-04 1.2000000D+01
O 14 6.0278797D+00 -3.7434516D+00 -6.3564831D-04 1.5994910D+01
C 15 2.4116736D+00 -6.4398202D+00 1.5764862D-04 1.2000000D+01
C 16 -2.0664905D-01 -6.6910663D+00 5.7977700D-04 1.2000000D+01
C 17 -1.8198674D+00 -4.6290748D+00 6.8357378D-04 1.2000000D+01
O 18 -4.4239523D+00 -4.9766971D+00 1.1377799D-03 1.5994910D+01
H 19 -5.0630383D+00 6.9251792D+00 2.6465566D-04 1.0078250D+00
H 20 -1.5522680D+00 8.9920609D+00 -6.3457581D-05 1.0078250D+00
H 21 3.1247115D+00 8.7503409D+00 4.3494755D-04 1.0078250D+00
H 22 5.2503454D+00 4.5318403D+00 1.5585413D-04 1.0078250D+00
H 23 3.6013248D+00 -8.1044849D+00 1.0230963D-04 1.0078250D+00
H 24 -1.0305216D+00 -8.5743205D+00 8.2534105D-04 1.0078250D+00
H 25 -4.6963086D+00 -6.7726066D+00 2.5718898D-03 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 2.65935D+01
2 -6.50729D+00 3.77008D+01
3 -7.94235D-04 1.69748D-02 1.74441D+00
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58 1.42876D-01 -1.86420D-01 -1.10311D-04 1.76825D-01 4.91258D-02 1.96299D-06 1.28247D-01 -5.62806D-02 9.01334D-05 3.30088D-02
59 -3.30611D-01 2.70960D-01 2.19144D-05 -1.92795D-01 1.23545D-01 8.08311D-05 -2.52678D-01 1.23517D-01 6.65049D-06 -6.34723D-02
60 -1.24039D-03 1.37422D-04 -4.82198D-02 -1.06094D-03 2.35175D-03 -1.66115D-02 -7.10799D-04 -2.20753D-04 1.14123D-02 6.24715D-04
61 -3.68864D-01 1.26579D-01 -5.17788D-06 7.23335D-02 2.65740D-01 -3.01464D-05 -1.47051D-01 9.15752D-02 7.71025D-05 2.93406D-02
62 -3.22559D-01 3.30111D-01 1.26630D-04 -4.14760D-01 -3.83628D-01 5.19718D-05 -3.12696D-01 1.10503D-01 -4.62157D-05 6.55695D-02
63 1.42191D-03 5.88619D-04 -1.09390D-01 9.16196D-04 -2.61563D-03 1.08550D-01 5.47605D-04 3.92330D-06 -5.59908D-02 -4.45358D-04
64 -2.40137D-01 -1.53278D-01 3.98442D-04 7.00375D-01 8.01967D-02 -9.55232D-05 -3.01515D-01 -9.61349D-02 -1.52980D-04 5.10339D-01
65 -3.88718D-02 -3.07308D-01 -5.08179D-05 2.28238D-01 6.76682D-01 9.45230D-05 -1.74104D-01 1.23282D-02 1.18693D-04 1.06698D-01
66 -4.30986D-04 1.36244D-04 -1.72836D-01 5.76345D-04 -2.56938D-04 -7.38893D-01 -2.90100D-04 -3.74260D-04 1.41760D-02 1.41620D-03
67 -8.78829D-01 1.16891D-01 2.08758D-04 -5.83139D-02 -4.83746D-01 5.27529D-05 2.91139D+00 -2.78898D+00 1.00733D-04 2.50357D-01
68 -1.01667D-01 -1.71721D+00 2.77683D-04 5.81789D-01 -1.55753D-01 -1.48917D-04 6.66561D+00 -6.14586D+00 -1.34834D-04 -3.83281D-01
69 -4.76888D-04 6.18334D-04 1.80942D+00 5.03633D-04 -9.24679D-04 -2.64751D-01 -5.03098D-04 1.00164D-04 1.87349D+00 2.72645D-04
70 -1.24059D-01 2.87112D-02 4.37618D-04 2.01309D-01 -3.46109D-03 -9.54188D-05 -1.66452D+00 6.30726D-01 3.79600D-04 1.70782D-01
71 9.00285D-01 -6.78867D-03 -5.86218D-05 2.53145D-01 3.21063D-01 -1.16558D-04 -4.05688D-01 -1.01558D-01 4.20512D-04 3.74696D-01
72 -9.78348D-04 5.20940D-04 -2.06428D-01 1.26195D-04 4.57135D-04 -4.48846D-02 1.34895D-03 -4.84828D-04 1.83284D+00 1.02010D-03
73 9.10551D-02 -4.92320D-01 4.25062D-04 -2.34949D-02 3.61202D-01 -2.31637D-04 -5.30144D-01 -9.23512D-02 1.26903D-05 8.97956D-01
74 2.02724D-01 2.05084D-01 1.04039D-03 1.81253D-01 1.86507D-01 -5.63353D-05 -4.52026D-01 8.46303D-02 -7.68450D-04 1.23915D+00
75 -2.82740D-03 -1.02909D-03 1.90127D-01 -5.81914D-05 -3.77747D-04 7.93094D-02 -3.73606D-03 -3.79554D-04 2.02032D-02 2.47902D-03
41 42 43 44 45 46 47 48 49 50
----- ----- ----- ----- -----
41 5.64399D+00
42 -1.05727D-03 1.90082D+00
43 -4.20322D+00 1.16030D-03 5.80627D+01
44 -1.80614D-01 5.90173D-04 -3.40905D+00 5.32599D+01
45 7.46896D-04 1.27811D+00 -8.02446D-03 -3.05861D-03 8.96228D+00
46 6.55704D-01 -9.87684D-05 -2.73893D+01 7.25403D-01 3.97275D-03 5.72668D+01
47 -6.97862D-01 6.80666D-05 -3.94596D+00 -1.02205D+01 1.18425D-03 8.20200D-01 5.73095D+01
48 -2.09888D-04 3.53558D-01 3.43606D-03 2.80383D-04 -4.01304D+00 -7.05096D-03 -4.07552D-03 9.69940D+00
49 -1.91680D-01 -1.38734D-05 -3.36979D+00 1.93033D+00 5.19575D-04 -1.55762D+01 1.08802D+01 8.13397D-04 5.29856D+01
50 8.19618D-01 -1.25885D-04 5.51634D+00 2.90965D+00 -1.01957D-03 4.42748D+00 -2.13578D+01 6.14108D-04 -6.57394D-01 5.53903D+01
51 4.79513D-04 -9.35893D-02 1.30173D-03 -4.75028D-04 6.12728D-01 2.40215D-04 1.24758D-03 -5.26812D+00 -1.05164D-02 -6.97734D-03
52 -7.50273D-02 1.64924D-04 4.94011D-02 9.78762D-02 2.10974D-04 -3.55625D+00 -4.51098D-01 6.31316D-04 -1.86078D+01 1.03486D+00
53 -3.09739D-02 -1.42697D-05 -3.60472D-01 -4.68987D-01 3.13276D-04 2.55533D+00 4.59835D-01 -4.45732D-04 -2.91467D+00 -7.08518D+00
54 -3.50338D-04 3.40122D-04 -2.68753D-04 3.23347D-04 4.19152D-01 1.94984D-03 -1.49379D-03 4.43439D-01 5.48442D-03 3.34017D-03
55 1.93175D-04 -8.18964D-05 -8.84528D-02 -1.00657D-01 -2.32522D-04 -1.96404D-02 9.76526D-02 -1.88854D-04 1.76646D-02 -1.74852D-01
56 1.34084D-02 9.00459D-06 1.95676D-01 1.91468D-01 3.89409D-04 -6.26521D-02 -1.01840D-01 3.34234D-04 8.89357D-02 1.81493D-01
57 -9.59149D-04 -6.05763D-03 1.68303D-04 -2.51235D-04 -8.03455D-03 1.02266D-03 1.63592D-03 6.73102D-03 1.25681D-04 8.61063D-05
58 -5.32587D-03 -9.31937D-05 -9.65331D-02 -1.04016D-01 -1.43814D-05 1.14477D-01 -7.41377D-02 -3.49669D-05 -1.05645D-01 -2.10620D-02
59 1.76965D-02 2.99908D-05 1.79105D-01 1.87417D-01 -9.99517D-07 -1.62757D-01 7.49218D-02 -1.09820D-05 3.20649D-01 1.81072D-01
60 1.86815D-04 -5.65485D-03 -3.36672D-04 -5.49108D-04 -1.23685D-03 2.68665D-04 4.13019D-04 2.87120D-02 1.39785D-04 2.51555D-03
61 8.49049D-04 1.30442D-05 9.22846D-02 1.24367D-01 -1.03239D-04 -1.03621D-01 6.38969D-02 -1.69308D-04 1.46920D-01 9.85084D-02
62 2.02650D-02 -1.53754D-05 1.86536D-01 1.34014D-01 -9.89662D-05 -2.12101D-01 1.11441D-01 -2.01505D-05 2.46245D-01 1.71189D-01
63 4.47772D-04 -5.88065D-03 -1.40065D-04 3.66195D-04 2.20566D-02 -3.17813D-04 -3.00596D-03 -1.24592D-02 -6.02550D-04 -5.86038D-04
64 3.57064D-02 -7.31276D-05 -1.30104D-01 -1.68305D-01 -3.23679D-04 -9.00272D-04 7.86926D-02 -1.08167D-04 -2.16819D-02 -6.46251D-02
65 6.24904D-02 -3.34749D-05 -1.23207D-02 2.47443D-02 -3.52410D-05 1.92638D-02 3.11256D-03 -2.56925D-05 4.03940D-02 1.49335D-02
66 -6.47218D-04 -4.64384D-02 -5.91369D-04 -3.29937D-04 2.69127D-03 9.04217D-04 7.06952D-04 3.29489D-04 -9.89988D-04 9.91254D-04
67 3.49514D-01 -2.89768D-04 -4.14507D+01 3.69069D+01 2.38438D-03 -4.17619D+00 7.63474D+00 1.25005D-04 -1.31797D+00 -2.73568D-01
68 1.08664D+00 -9.86720D-05 3.60865D+01 -6.91293D+01 -7.79353D-04 -6.68370D-01 1.35195D+00 2.21491D-04 -1.20984D-01 -1.10631D-01
69 -1.79140D-04 -1.03800D+00 1.84874D-03 -5.26098D-04 -8.62338D+00 5.40023D-04 -2.27067D-03 2.74768D-01 8.42811D-04 -3.63720D-04
70 -4.01826D-01 8.31663D-06 -2.80042D+00 -9.48137D+00 7.73893D-04 -2.76235D+01 -2.59512D+01 4.62230D-03 1.68213D+00 4.18634D+00
71 -1.12423D-01 -8.34067D-05 -7.94242D-01 -7.78534D-01 9.65073D-05 -2.52631D+01 -7.85862D+01 7.98751D-03 -4.67307D+00 -6.86400D+00
72 8.95048D-05 -1.39769D-01 5.45594D-04 1.74696D-03 8.14425D-01 4.20203D-03 7.32266D-03 -8.63659D+00 1.79602D-03 -4.55835D-04
73 1.31497D-01 -1.91459D-04 -4.45387D-01 -2.63801D-01 -8.73582D-04 5.88657D-01 -5.56637D-01 -4.43722D-04 -5.29434D+00 -1.46947D+01
74 7.70917D-02 1.35621D-05 -1.05867D-02 -8.77532D-01 -1.59509D-03 1.72241D+00 1.83850D+00 -8.87297D-04 -1.79828D+00 -3.81307D+00
75 1.07586D-04 6.54543D-03 1.96940D-03 1.17895D-04 -3.01686D-01 -2.15811D-03 3.86605D-03 2.52071D-02 -3.48840D-03 5.76677D-03
51 52 53 54 55 56 57 58 59 60
----- ----- ----- ----- -----
51 1.04178D+01
52 1.41205D-03 2.31656D+01
53 2.53896D-03 5.03528D+00 3.82706D+01
54 -1.89426D+00 -7.36007D-03 -2.80154D-02 1.15076D+00
55 3.57910D-04 1.19773D-02 8.08489D-03 -1.55645D-04 8.83262D+01
56 -5.42102D-04 -1.37140D-01 -7.65554D-02 2.17890D-04 -1.14809D+02 4.84542D+02
57 -5.46803D-04 -7.40165D-04 9.99652D-05 -5.10822D-02 -3.99610D-02 2.37143D-01 5.32294D+00
58 -1.31170D-05 3.77803D-02 -1.42124D-02 1.14966D-05 -1.83070D-01 5.27375D-01 1.80582D-04 1.17317D+02
59 3.80514D-05 -9.41060D-02 1.02696D-02 -2.78370D-05 -2.29106D+00 2.77959D-01 1.39502D-03 -1.16600D+02 2.87066D+02
60 2.82488D-02 -8.79529D-04 -1.38911D-03 -9.00866D-03 -2.10908D-04 -5.37054D-04 9.71375D-01 6.35362D-03 -6.45865D-03 1.87628D+01
61 -1.98137D-05 -3.98083D-02 3.63875D-02 -1.99979D-05 5.69714D-01 -1.30669D-01 3.17945D-04 9.29851D-01 1.13574D+00 5.48826D-04
62 2.31046D-04 -4.58342D-02 4.05356D-02 -9.87288D-05 4.41518D-01 1.79375D-01 8.23505D-04 -8.79614D-01 1.81950D+00 2.35036D-04
63 3.18248D-02 8.60668D-05 2.31266D-04 -4.62924D-04 1.59259D-03 -4.76040D-04 -1.13443D-02 1.93543D-03 -5.16780D-03 -3.31913D+00
64 3.92174D-04 1.25078D-01 8.73530D-02 -1.76759D-04 1.33371D+00 -7.13676D-01 1.42359D-03 5.28519D-01 -1.65864D+00 -3.58716D-04
65 -9.79626D-05 1.79429D-02 2.13564D-03 1.23124D-05 -2.94444D-01 2.45232D-02 -1.53624D-04 1.32688D+00 -5.14448D-02 2.10216D-04
66 5.53143D-03 7.08133D-04 -1.04007D-04 2.95422D-03 2.49158D-03 -9.49955D-04 1.75309D-01 -9.48359D-04 -1.69728D-03 8.42839D-01
67 4.85107D-04 -4.19407D-01 3.44933D-01 1.05273D-04 -1.22196D-01 2.39529D-01 -2.24840D-05 -1.55838D-01 3.51954D-01 4.06977D-05
68 -3.20285D-04 -1.95000D-01 -1.42412D-01 2.59962D-04 4.70538D-02 -2.49958D-01 -2.41996D-04 1.43193D-01 -3.58711D-01 1.67203D-05
69 1.48127D+00 -1.39573D-03 -1.34401D-03 2.91353D-01 1.07010D-03 -9.20221D-04 -4.86552D-03 -1.63270D-03 6.18876D-03 -6.75303D-03
70 -5.48318D-06 1.27624D+00 5.50420D-01 -6.32807D-04 1.07372D-01 -1.21080D-01 1.26392D-04 6.40477D-02 -9.77335D-02 -1.43005D-05
71 1.01320D-03 4.36736D-02 4.16341D-01 3.10540D-04 7.35050D-02 -2.27482D-01 -9.80982D-05 1.31400D-01 -3.57234D-01 2.30230D-05
72 1.29525D+00 -1.16259D-03 -2.07933D-04 -1.12183D+00 -1.59038D-03 3.45494D-03 7.22556D-03 2.74788D-04 -3.82203D-03 -3.26338D-02
73 1.05416D-02 -1.16233D+01 -7.60975D+00 6.58443D-03 3.67843D-01 -1.55050D-01 4.08469D-04 1.73549D-01 -3.35297D-01 -1.12847D-04
74 2.64836D-03 -2.02918D+01 -1.23877D+02 9.95571D-02 5.66225D-01 -2.86003D-01 7.03178D-04 2.74580D-01 -4.99107D-01 -1.68722D-04
75 -5.42369D-01 1.97985D-02 1.00203D-01 -6.40254D-01 1.21528D-03 -1.43098D-03 1.14378D-01 4.41570D-04 1.83402D-04 1.80743D-02
61 62 63 64 65 66 67 68 69 70
----- ----- ----- ----- -----
61 1.43156D+02
62 1.33641D+02 2.66432D+02
63 1.77836D-02 3.32361D-02 2.45869D+01
64 1.04239D+00 4.51561D-01 6.97623D-04 3.58144D+02
65 -6.92077D-01 1.12922D+00 2.95670D-04 -2.52200D+01 5.68385D+01
66 -1.01935D-03 -2.33733D-03 -4.54577D+00 1.63336D-02 3.41419D-03 2.26367D+01
67 1.62926D-01 3.18778D-01 -3.08323D-06 -3.89676D-01 1.34000D-01 1.72236D-05 1.52547D+02
68 -1.98302D-01 -4.03347D-01 -1.24977D-04 3.87393D-01 -1.33092D-01 -8.83364D-05 -1.39939D+02 2.51997D+02
69 -2.56291D-04 3.05534D-03 1.09042D-02 -7.97527D-04 -8.85482D-04 -1.35608D-02 -8.66147D-03 -9.34925D-05 2.08741D+01
70 3.26593D-02 4.44628D-02 -8.75322D-05 5.23066D-01 -6.88313D-02 -3.58421D-04 8.36475D-01 1.08422D+00 -6.75007D-04 1.00731D+02
71 -9.77897D-02 -2.29844D-01 -1.24350D-05 5.96108D-01 -1.59561D-01 7.31280D-05 -1.37827D+00 2.59813D+00 -1.16951D-04 1.00924D+02
72 4.72758D-03 3.83807D-03 -1.61368D-02 -3.61805D-04 7.43799D-04 7.48458D-03 -1.29400D-03 -1.97707D-03 -3.90139D+00 -1.89357D-02
73 -2.28854D-02 -1.23917D-01 3.21398D-04 5.52092D-01 -1.42826D-01 -7.96751D-05 5.58309D-01 -3.79259D-01 -3.64654D-04 1.19623D-01
74 9.51184D-03 -1.13415D-01 -2.16781D-04 8.37815D-01 -1.94225D-01 -2.92798D-04 9.36053D-01 -8.34936D-01 -1.26106D-04 -8.74081D-01
75 -9.36350D-04 -3.20717D-03 -2.73886D-03 7.10511D-04 1.62452D-03 5.97851D-03 4.41393D-03 -2.87242D-03 -1.32703D-01 2.45989D-03
71 72 73 74 75
----- ----- ----- ----- -----
71 2.94371D+02
72 -3.25495D-02 2.08030D+01
73 2.73038D+00 1.72334D-03 7.08831D+01
74 -8.97503D-01 2.09825D-03 8.00343D+01 5.04646D+02
75 -3.58946D-03 7.68738D-01 -6.67669D-02 -4.04820D-01 2.54233D+00
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -74.74 -3.95 15.19 22.80 28.95 32.88
1 -0.08701 0.00005 0.00002 0.00029 0.01901 0.00024
2 -0.02321 0.00053 0.00081 0.00063 0.07285 0.00206
3 -0.00045 0.10599 0.05728 0.05654 -0.00424 0.06491
4 -0.08701 0.00004 0.00002 0.00028 0.01846 0.00023
5 -0.00261 0.00051 0.00082 0.00060 0.06935 0.00195
6 -0.00029 0.09489 0.04367 0.01427 -0.00212 0.02330
7 -0.10456 0.00010 0.00005 0.00036 0.02516 0.00041
8 0.00830 0.00048 0.00080 0.00056 0.06553 0.00185
9 -0.00046 0.10686 0.06572 -0.02754 -0.00225 0.03585
10 -0.10391 0.00010 0.00007 0.00037 0.02612 0.00044
11 0.02949 0.00039 0.00074 0.00048 0.05657 0.00160
12 -0.00036 0.09776 0.05381 -0.07140 -0.00051 0.00390
13 -0.08505 0.00002 0.00000 0.00029 0.01717 0.00019
14 0.03853 0.00034 0.00072 0.00043 0.05198 0.00147
15 -0.00010 0.07787 0.02010 -0.07605 0.00112 -0.03410
16 -0.06667 -0.00006 -0.00004 0.00021 0.00922 -0.00003
17 0.02524 0.00038 0.00072 0.00046 0.05565 0.00158
18 0.00006 0.06599 -0.00307 -0.03619 0.00118 -0.04174
19 -0.06752 -0.00006 -0.00005 0.00019 0.00884 -0.00003
20 0.00648 0.00046 0.00077 0.00056 0.06443 0.00182
21 0.00002 0.07207 0.00727 0.01212 -0.00005 -0.02375
22 -0.04662 -0.00014 -0.00011 0.00009 -0.00042 -0.00027
23 -0.00469 0.00050 0.00077 0.00061 0.06897 0.00194
24 0.00035 0.05132 -0.02124 0.06174 0.00136 -0.07120
25 -0.04566 -0.00014 -0.00010 0.00009 -0.00034 -0.00028
26 -0.02008 0.00056 0.00081 0.00072 0.07771 0.00217
27 0.00071 0.04013 -0.02040 0.12588 0.00336 -0.16361
28 -0.03052 -0.00021 -0.00013 0.00001 -0.00904 -0.00052
29 0.00611 0.00045 0.00073 0.00054 0.06327 0.00179
30 0.00019 0.04368 -0.05115 0.03007 0.00055 -0.01303
31 -0.03172 -0.00021 -0.00012 0.00001 -0.00910 -0.00053
32 0.02427 0.00038 0.00069 0.00043 0.05434 0.00155
33 0.00017 0.04134 -0.05902 -0.02187 0.00143 -0.02700
34 -0.04872 -0.00014 -0.00009 0.00010 0.00009 -0.00028
35 0.03463 0.00034 0.00069 0.00039 0.05006 0.00143
36 0.00024 0.04763 -0.03656 -0.04604 0.00264 -0.07168
37 -0.01754 -0.00027 -0.00013 -0.00008 -0.01521 -0.00071
38 0.03569 0.00036 0.00069 0.00037 0.05026 0.00146
39 0.00008 0.03173 -0.09072 -0.05366 0.00131 -0.00664
40 -0.01887 -0.00026 -0.00014 -0.00009 -0.01490 -0.00070
41 0.04780 0.00031 0.00067 0.00027 0.04320 0.00127
42 0.00008 0.02910 -0.09888 -0.09884 0.00236 -0.03231
43 -0.00322 -0.00030 -0.00016 -0.00017 -0.02182 -0.00087
44 0.02741 0.00038 0.00070 0.00042 0.05428 0.00157
45 -0.00002 0.02639 -0.11016 -0.02847 -0.00026 0.04730
46 -0.00139 -0.00031 -0.00016 -0.00017 -0.02286 -0.00089
47 0.01030 0.00043 0.00073 0.00051 0.06198 0.00177
48 -0.00003 0.02895 -0.10231 0.02161 -0.00131 0.07208
49 -0.01504 -0.00027 -0.00017 -0.00009 -0.01770 -0.00075
50 0.00027 0.00047 0.00074 0.00058 0.06652 0.00189
51 0.00007 0.03706 -0.07433 0.05186 -0.00089 0.04237
52 -0.01254 -0.00028 -0.00018 -0.00010 -0.01958 -0.00080
53 -0.01444 0.00052 0.00072 0.00066 0.07160 0.00206
54 0.00006 0.04016 -0.06802 0.10071 -0.00218 0.07823
55 -0.10120 0.00004 0.00000 0.00033 0.02084 0.00030
56 -0.02638 0.00052 0.00080 0.00064 0.07293 0.00204
57 -0.00088 0.12213 0.08137 0.04729 -0.00595 0.11119
58 -0.11872 0.00015 0.00008 0.00041 0.03057 0.00055
59 0.00105 0.00051 0.00082 0.00058 0.06839 0.00193
60 -0.00068 0.12333 0.09216 -0.02518 -0.00372 0.07064
61 -0.11666 0.00017 0.00011 0.00042 0.03204 0.00061
62 0.03778 0.00034 0.00071 0.00045 0.05264 0.00148
63 -0.00047 0.10703 0.07128 -0.10221 -0.00059 0.01259
64 -0.08352 0.00001 -0.00000 0.00029 0.01619 0.00016
65 0.05548 0.00027 0.00068 0.00037 0.04506 0.00128
66 -0.00005 0.07145 0.01025 -0.10993 0.00227 -0.05357
67 0.00781 -0.00034 -0.00019 -0.00024 -0.02729 -0.00101
68 0.03520 0.00036 0.00068 0.00037 0.05078 0.00148
69 -0.00011 0.02000 -0.13218 -0.04995 -0.00062 0.06939
70 0.01065 -0.00035 -0.00017 -0.00024 -0.02816 -0.00103
71 0.00497 0.00046 0.00073 0.00055 0.06464 0.00185
72 -0.00012 0.02453 -0.11871 0.03794 -0.00249 0.11538
73 -0.00277 -0.00031 -0.00016 -0.00013 -0.02270 -0.00087
74 -0.01602 0.00052 0.00070 0.00066 0.07213 0.00212
75 -0.00015 0.04125 -0.08171 0.09613 -0.00402 0.14575
7 8 9 10 11 12
Frequency 50.22 60.21 107.00 126.36 180.56 223.23
1 -0.00222 -0.00004 0.00000 -0.00002 0.02353 -0.00000
2 -0.02359 -0.00030 -0.00005 0.00004 0.08426 0.00015
3 0.00078 -0.13350 0.04393 -0.03567 0.00001 -0.08240
4 0.00013 -0.00003 0.00000 -0.00002 0.01821 -0.00003
5 -0.00115 -0.00023 -0.00004 0.00002 0.02660 0.00007
6 0.00034 -0.04192 0.00306 -0.00491 -0.00006 0.03602
7 -0.01814 -0.00010 -0.00000 -0.00001 0.05802 -0.00001
8 0.01150 -0.00018 -0.00003 0.00002 0.00286 0.00005
9 0.00012 0.01214 -0.06659 0.05343 -0.00014 0.13712
10 -0.01700 -0.00011 0.00000 -0.00001 0.05730 -0.00000
11 0.03292 -0.00011 0.00000 0.00000 -0.02677 0.00003
12 -0.00026 0.08735 -0.07647 0.05203 -0.00009 -0.00114
13 0.00260 -0.00002 0.00001 -0.00002 0.01340 -0.00002
14 0.04349 -0.00006 -0.00001 0.00001 -0.04536 0.00002
15 -0.00032 0.09622 -0.00703 -0.01310 -0.00002 -0.14157
16 0.02214 0.00007 0.00002 -0.00001 -0.03134 -0.00004
17 0.03014 -0.00011 -0.00003 0.00001 -0.01489 0.00001
18 -0.00007 0.03933 0.04855 -0.05049 -0.00001 -0.03476
19 0.02077 0.00007 0.00002 -0.00002 -0.03120 -0.00006
20 0.00774 -0.00019 -0.00004 0.00001 -0.00008 0.00003
21 0.00013 -0.00896 0.03802 -0.03495 -0.00002 0.01912
22 0.04185 0.00018 0.00001 0.00001 -0.04771 -0.00004
23 -0.00588 -0.00027 -0.00005 -0.00003 -0.00706 -0.00003
24 -0.00007 -0.00271 0.00655 -0.01141 0.00003 0.02731
25 0.04209 0.00018 -0.00000 0.00001 -0.04736 -0.00004
26 -0.02513 -0.00037 -0.00004 -0.00004 -0.00097 -0.00009
27 -0.00038 -0.01788 -0.09218 0.04056 0.00002 -0.02902
28 0.06016 0.00028 0.00002 0.00004 -0.04626 0.00001
29 0.00624 -0.00022 -0.00005 -0.00004 -0.01894 -0.00004
30 0.00005 0.02353 0.04539 -0.03271 0.00006 0.08217
31 0.05859 0.00028 0.00003 0.00004 -0.04821 0.00003
32 0.02988 -0.00012 -0.00006 0.00000 -0.00191 -0.00005
33 0.00013 0.00020 0.05450 -0.05080 0.00007 0.07868
34 0.03987 0.00017 0.00003 -0.00000 -0.04928 -0.00002
35 0.04040 -0.00005 -0.00004 0.00002 -0.01509 -0.00002
36 -0.00008 0.02899 0.09227 -0.08313 0.00007 0.01730
37 0.07696 0.00036 0.00002 0.00009 -0.00600 0.00003
38 0.04396 -0.00006 -0.00009 0.00003 0.03553 -0.00010
39 0.00031 -0.04932 -0.00164 0.01618 0.00001 0.02438
40 0.07448 0.00034 0.00001 0.00011 -0.01654 0.00003
41 0.06356 0.00002 -0.00011 0.00010 0.11751 -0.00020
42 0.00031 -0.09928 0.02860 0.14313 -0.00007 -0.02231
43 0.09363 0.00043 -0.00004 0.00011 0.04401 0.00001
44 0.03353 -0.00011 -0.00009 0.00000 0.01385 -0.00010
45 0.00043 -0.03241 -0.11189 -0.07471 0.00002 -0.01757
46 0.09589 0.00045 -0.00003 0.00011 0.04411 0.00001
47 0.01158 -0.00020 -0.00008 -0.00004 -0.01580 -0.00007
48 0.00030 0.01765 -0.09492 -0.07275 0.00003 -0.01696
49 0.08016 0.00038 -0.00000 0.00009 0.00287 0.00002
50 -0.00155 -0.00026 -0.00006 -0.00006 -0.04537 -0.00006
51 0.00008 0.04422 0.00447 -0.00995 0.00002 0.03158
52 0.08253 0.00040 0.00000 0.00012 0.01094 0.00003
53 -0.02142 -0.00034 -0.00005 -0.00009 -0.10502 -0.00012
54 -0.00016 0.09610 0.07850 0.10115 0.00001 -0.02302
55 -0.01743 -0.00012 0.00002 -0.00003 0.06211 0.00003
56 -0.02750 -0.00031 -0.00004 0.00003 0.09313 0.00016
57 0.00081 -0.14301 0.02253 -0.01040 0.00029 -0.08747
58 -0.03351 -0.00015 -0.00002 -0.00001 0.08287 -0.00001
59 0.00364 -0.00020 -0.00004 0.00002 0.01554 0.00005
60 0.00025 -0.00754 -0.10600 0.09171 -0.00022 0.22391
61 -0.03130 -0.00017 -0.00001 -0.00001 0.08125 0.00003
62 0.04215 -0.00008 0.00002 -0.00000 -0.04252 0.00001
63 -0.00045 0.13090 -0.13416 0.09864 -0.00011 -0.00790
64 0.00421 -0.00002 0.00001 -0.00002 0.00900 -0.00002
65 0.06167 0.00001 0.00000 0.00001 -0.09464 0.00002
66 -0.00054 0.14007 -0.00939 -0.01707 0.00003 -0.25350
67 0.10646 0.00048 -0.00007 0.00012 0.06513 0.00000
68 0.04269 -0.00007 -0.00012 0.00001 0.02854 -0.00011
69 0.00058 -0.05686 -0.19406 -0.09474 0.00000 -0.08442
70 0.11188 0.00052 -0.00006 0.00014 0.07264 -0.00001
71 0.00452 -0.00023 -0.00008 -0.00005 -0.02892 -0.00008
72 0.00034 0.03459 -0.15204 -0.09322 -0.00000 -0.07200
73 0.09632 0.00049 0.00004 0.00020 0.05056 0.00002
74 -0.02351 -0.00036 -0.00006 -0.00007 -0.11074 -0.00024
75 0.00002 0.08925 0.06945 0.14243 -0.00005 -0.17284
13 14 15 16 17 18
Frequency 253.43 270.25 275.73 287.43 315.84 349.63
1 -0.00001 -0.02026 -0.00002 -0.00005 0.02099 0.00012
2 0.00019 0.12814 0.00045 0.00047 -0.07475 -0.00009
3 -0.04625 0.00041 -0.03448 -0.01345 0.00001 0.00099
4 -0.00004 -0.02172 -0.00006 -0.00008 0.02365 0.00012
5 0.00009 0.06503 0.00019 0.00018 0.00093 0.00005
6 0.05579 -0.00039 0.05842 0.02520 0.00001 0.00023
7 -0.00000 -0.00584 0.00002 -0.00000 -0.01925 0.00007
8 0.00009 0.05830 0.00014 0.00013 0.03095 0.00011
9 0.02052 -0.00031 -0.02576 0.05895 0.00006 -0.01800
10 0.00000 -0.00678 0.00002 -0.00000 -0.01769 0.00008
11 0.00012 0.04454 0.00012 0.00009 0.05858 0.00015
12 -0.03411 0.00025 -0.02985 -0.03478 -0.00000 0.01161
13 0.00001 -0.02681 -0.00007 -0.00009 0.01952 0.00002
14 0.00010 0.03214 0.00007 0.00004 0.06885 0.00011
15 -0.02045 0.00025 0.02946 -0.05119 0.00000 0.01117
16 -0.00001 -0.02954 -0.00013 -0.00014 0.04988 0.00001
17 0.00008 0.02623 0.00008 0.00005 0.03646 0.00008
18 0.05364 -0.00033 0.06199 0.03154 0.00001 -0.01177
19 -0.00002 -0.03661 -0.00014 -0.00015 0.05523 0.00002
20 0.00008 0.03826 0.00011 0.00009 0.02030 0.00001
21 0.11434 -0.00064 0.14164 -0.00071 -0.00005 0.01478
22 -0.00000 -0.00338 -0.00001 -0.00001 0.02221 0.00002
23 0.00002 0.00030 -0.00002 -0.00003 0.02996 -0.00011
24 0.02641 -0.00008 0.04135 -0.04908 -0.00009 0.00467
25 -0.00001 -0.00140 -0.00000 -0.00000 0.02286 0.00004
26 0.00015 -0.02610 -0.00021 -0.00017 0.09816 -0.00045
27 -0.01105 0.00009 -0.03434 0.02233 -0.00000 0.00305
28 -0.00002 0.01616 0.00005 0.00005 -0.03467 -0.00001
29 -0.00007 -0.01446 -0.00004 -0.00005 -0.01434 -0.00004
30 -0.03972 0.00033 0.00177 -0.13952 -0.00012 -0.01460
31 0.00002 0.02552 0.00006 0.00007 -0.02657 0.00000
32 -0.00001 -0.01487 -0.00005 -0.00004 0.00415 0.00007
33 -0.03154 0.00027 -0.05210 -0.06261 -0.00008 0.08666
34 -0.00002 -0.01356 -0.00009 -0.00005 0.01115 -0.00000
35 0.00005 0.02139 0.00007 0.00006 0.00828 0.00008
36 -0.01692 -0.00002 -0.09858 0.12471 0.00005 -0.04888
37 0.00001 0.02056 0.00007 0.00009 -0.03300 -0.00002
38 -0.00007 -0.04649 -0.00012 -0.00010 -0.00508 0.00007
39 -0.00481 0.00014 -0.02157 -0.03079 -0.00004 0.09252
40 0.00001 0.03318 0.00013 0.00015 -0.03470 -0.00001
41 -0.00020 -0.13777 -0.00040 -0.00034 -0.01819 -0.00006
42 -0.00483 -0.00004 0.03080 0.00494 0.00004 -0.06595
43 0.00001 0.00455 0.00001 0.00004 -0.01448 -0.00008
44 -0.00008 -0.04189 -0.00009 -0.00006 -0.01582 0.00010
45 0.03424 0.00003 -0.01317 0.02454 -0.00001 0.12319
46 0.00003 0.01233 0.00003 0.00004 -0.00583 -0.00011
47 -0.00015 -0.03342 -0.00002 -0.00002 -0.02826 0.00004
48 -0.01562 -0.00000 0.02421 0.02623 0.00010 -0.12191
49 0.00004 0.02138 0.00003 0.00003 -0.02465 -0.00015
50 -0.00013 -0.02342 -0.00002 -0.00002 -0.03904 -0.00001
51 -0.03942 0.00027 0.00980 -0.08003 -0.00001 -0.11694
52 0.00002 0.02749 0.00007 0.00010 -0.01708 -0.00011
53 -0.00022 -0.05556 -0.00011 -0.00000 -0.14431 -0.00011
54 -0.03247 -0.00027 0.02106 0.07825 0.00010 0.07537
55 0.00008 0.02620 0.00019 0.00018 -0.03525 -0.00003
56 0.00031 0.13869 0.00058 0.00054 -0.08794 -0.00012
57 -0.22531 0.00084 -0.20018 -0.04881 -0.00016 -0.00774
58 -0.00001 0.00200 0.00007 0.00003 -0.04937 0.00001
59 0.00009 0.06359 0.00016 0.00015 0.01573 0.00007
60 -0.01795 -0.00013 -0.11376 0.09271 0.00009 -0.03270
61 -0.00001 0.00846 0.00006 0.00006 -0.03705 0.00010
62 0.00014 0.03576 0.00009 0.00005 0.07233 0.00013
63 -0.10175 0.00075 -0.09966 -0.08724 -0.00003 0.03075
64 0.00001 -0.02731 -0.00007 -0.00009 0.02422 0.00002
65 0.00009 0.02401 0.00002 -0.00001 0.11411 0.00009
66 -0.09141 0.00078 -0.01696 -0.10880 0.00001 0.02756
67 0.00004 0.00844 0.00002 0.00005 0.00365 -0.00008
68 -0.00005 -0.04052 -0.00010 -0.00006 -0.00415 0.00009
69 0.07661 -0.00031 0.01458 0.12537 -0.00002 0.12638
70 0.00000 0.00023 0.00003 0.00005 0.00370 -0.00005
71 -0.00014 -0.02985 -0.00003 -0.00001 -0.03474 -0.00000
72 -0.03199 -0.00044 0.07808 0.16298 0.00034 -0.18768
73 0.00012 0.05211 0.00012 0.00017 0.06685 0.00012
74 0.00039 -0.05920 -0.00056 -0.00025 -0.15633 -0.00030
75 0.72979 0.00127 -0.53501 -0.21886 -0.00110 -0.12291
19 20 21 22 23 24
Frequency 363.14 392.08 416.88 445.53 482.60 491.09
1 0.04482 -0.00008 -0.00845 0.05176 0.02314 -0.00002
2 -0.02989 0.00010 0.06249 -0.08286 -0.05625 -0.00013
3 -0.00016 -0.08196 0.00001 0.00002 -0.00003 0.02137
4 0.04337 -0.00004 -0.00779 0.04746 0.02280 0.00002
5 0.01957 0.00000 0.00495 0.03198 0.05034 0.00007
6 0.00001 0.02002 -0.00001 0.00000 0.00005 -0.05783
7 0.02895 -0.00008 -0.02630 0.02490 0.01057 0.00004
8 0.03925 0.00002 0.01749 0.05915 0.07065 0.00008
9 0.00003 0.00006 0.00001 0.00000 -0.00001 -0.05653
10 0.03088 -0.00009 -0.03016 0.02769 0.01603 0.00004
11 0.05353 -0.00002 0.04039 0.04387 0.03038 0.00000
12 -0.00003 -0.00926 -0.00001 -0.00005 -0.00003 0.08946
13 0.01415 -0.00007 -0.00107 -0.01750 -0.02290 0.00001
14 0.04403 -0.00002 0.04593 0.01819 0.00469 0.00000
15 -0.00006 -0.00389 0.00003 0.00003 0.00001 -0.07687
16 0.00809 -0.00000 0.02669 -0.02218 -0.03170 -0.00003
17 0.03503 -0.00004 0.01465 0.00816 0.00016 0.00001
18 0.00004 0.01983 0.00000 0.00002 0.00002 -0.04031
19 0.00450 -0.00001 0.02623 -0.01963 -0.00984 -0.00000
20 0.00646 -0.00001 0.00453 0.00714 0.02800 0.00005
21 0.00002 0.03945 -0.00003 -0.00003 0.00002 0.04104
22 0.00922 -0.00004 0.06174 -0.08438 0.00001 0.00003
23 -0.04181 0.00008 -0.03139 0.00284 0.00231 0.00003
24 0.00003 0.02120 0.00000 -0.00006 -0.00007 0.09441
25 0.01363 -0.00006 0.06805 -0.08876 0.00188 0.00003
26 -0.19199 0.00033 -0.00914 -0.00124 0.01821 0.00004
27 0.00002 -0.00410 0.00000 0.00001 0.00002 -0.03618
28 0.00647 0.00001 0.02033 -0.01563 -0.01710 -0.00002
29 -0.00370 0.00003 -0.06057 0.01061 -0.05067 -0.00004
30 0.00003 -0.00072 0.00003 -0.00006 -0.00010 0.07552
31 -0.00173 0.00001 -0.01314 -0.02369 -0.00041 -0.00005
32 0.02659 -0.00002 -0.03290 0.01097 -0.05802 -0.00006
33 -0.00025 -0.01879 -0.00001 -0.00000 0.00013 -0.11073
34 0.00387 0.00001 -0.00068 -0.01725 -0.06722 -0.00010
35 0.03358 -0.00003 -0.01668 0.01004 -0.02023 -0.00002
36 0.00012 -0.00399 -0.00001 -0.00002 -0.00004 0.05451
37 -0.02679 -0.00001 -0.03921 -0.04239 0.09935 0.00004
38 0.02730 -0.00007 -0.03683 -0.02126 -0.01826 -0.00002
39 -0.00025 -0.00961 0.00001 0.00002 0.00007 -0.07783
40 -0.02682 -0.00001 -0.06256 -0.04597 0.10661 0.00007
41 0.00893 -0.00010 0.09785 -0.02441 0.01588 0.00000
42 0.00016 0.00392 -0.00002 0.00000 -0.00002 0.02257
43 -0.04305 0.00006 -0.00065 0.02429 0.04244 0.00006
44 0.03202 -0.00010 -0.07756 -0.05361 -0.00301 -0.00000
45 -0.00027 0.00927 0.00006 0.00002 -0.00011 0.06236
46 -0.03817 0.00007 -0.01241 0.03470 0.00895 0.00002
47 0.01535 -0.00009 -0.10153 -0.05804 -0.01403 -0.00001
48 0.00028 -0.00390 -0.00005 -0.00000 0.00016 -0.05331
49 -0.04080 0.00014 0.01534 0.07728 -0.05974 -0.00003
50 0.00805 -0.00002 -0.07035 -0.01928 -0.04664 -0.00004
51 0.00023 -0.01076 0.00000 0.00000 0.00001 -0.01321
52 -0.04293 0.00017 -0.00219 0.08919 -0.09808 -0.00004
53 -0.03463 0.00006 0.06867 0.06576 0.03609 0.00004
54 -0.00019 -0.00013 0.00000 0.00000 -0.00001 0.00677
55 -0.00935 -0.00029 0.04602 -0.06214 -0.08211 -0.00017
56 -0.04428 -0.00044 0.07532 -0.11089 -0.08173 -0.00014
57 0.00152 0.90515 -0.00010 -0.00060 0.00036 -0.02903
58 0.00904 -0.00008 -0.04653 0.00976 0.01473 0.00007
59 0.02890 0.00000 0.00812 0.05067 0.07269 0.00010
60 -0.00015 -0.12445 0.00007 0.00015 -0.00008 -0.00359
61 0.03419 -0.00006 -0.04539 0.05882 0.05556 0.00010
62 0.05184 -0.00003 0.05092 0.02447 0.00621 -0.00006
63 -0.00006 -0.06055 -0.00005 -0.00008 -0.00007 0.26382
64 0.01338 -0.00007 0.00331 -0.01948 -0.02431 0.00001
65 0.03151 0.00004 0.08883 -0.00881 -0.01362 -0.00003
66 -0.00013 -0.04373 0.00007 0.00008 0.00002 -0.05582
67 -0.03998 0.00011 0.02387 0.06981 -0.00058 0.00008
68 0.03418 -0.00006 -0.06041 -0.02014 -0.03707 0.00001
69 -0.00026 0.03744 0.00003 0.00002 -0.00041 0.27352
70 -0.02509 -0.00001 -0.02170 -0.00329 0.06479 0.00007
71 0.00933 -0.00005 -0.09623 -0.04052 -0.03895 -0.00003
72 0.00047 0.00500 -0.00011 0.00002 0.00024 -0.04282
73 0.00769 0.00008 -0.12601 -0.00011 -0.17651 -0.00011
74 -0.04317 0.00010 0.08741 0.08045 0.04583 0.00002
75 0.00095 0.02541 -0.00036 -0.00023 0.00009 -0.02719
25 26 27 28 29 30
Frequency 495.48 508.51 535.78 592.27 596.03 633.38
1 0.06141 -0.00011 0.06326 -0.11166 -0.00035 -0.00005
2 0.05217 -0.00014 0.03169 -0.00408 -0.00001 -0.00002
3 -0.00001 -0.00717 0.00002 -0.00001 0.00300 -0.03244
4 0.03803 -0.00008 0.04380 -0.06014 -0.00020 -0.00004
5 -0.08448 0.00022 0.00472 0.01864 0.00008 0.00005
6 -0.00002 0.01401 -0.00000 0.00005 -0.03629 0.17573
7 -0.00508 0.00002 -0.04608 0.01797 0.00004 0.00004
8 -0.06441 0.00017 0.04800 -0.01266 -0.00004 0.00004
9 0.00016 0.08091 -0.00005 -0.00015 0.04011 -0.00722
10 -0.02226 0.00008 -0.06945 0.04632 0.00014 0.00005
11 0.04666 -0.00007 0.02635 0.00078 0.00001 -0.00002
12 -0.00017 -0.10124 0.00005 0.00016 -0.04753 -0.00994
13 -0.00627 0.00002 -0.07548 0.11592 0.00038 -0.00006
14 0.05493 -0.00012 0.00881 0.02911 0.00009 -0.00004
15 0.00017 0.07664 -0.00004 -0.00012 0.04073 0.02739
16 0.01913 -0.00006 0.03044 0.07707 0.00025 -0.00003
17 0.02308 -0.00006 -0.06667 0.02670 0.00008 -0.00000
18 0.00008 0.04773 -0.00001 0.00006 0.00020 -0.16766
19 0.00851 -0.00004 0.01566 0.00941 0.00003 -0.00004
20 -0.08164 0.00020 -0.01930 0.02713 0.00011 -0.00001
21 -0.00023 -0.08970 0.00005 0.00017 -0.04127 -0.01768
22 -0.05773 0.00011 -0.04614 -0.07190 -0.00023 -0.00003
23 -0.06492 0.00017 0.02332 0.01035 0.00008 -0.00002
24 0.00002 -0.01233 0.00002 -0.00025 0.06818 0.00223
25 -0.06623 0.00013 -0.05295 -0.08305 -0.00027 -0.00003
26 0.03057 -0.00008 -0.01711 -0.02438 -0.00009 0.00004
27 -0.00001 0.00192 -0.00001 0.00006 -0.01597 -0.00496
28 -0.02388 0.00005 -0.00004 -0.01611 -0.00004 0.00005
29 -0.04447 0.00011 0.04333 0.01022 0.00006 -0.00001
30 0.00026 0.08251 -0.00002 -0.00033 0.08974 0.02252
31 0.00530 -0.00001 0.02380 0.01676 0.00006 0.00009
32 0.03842 -0.00013 -0.04631 0.00118 -0.00002 0.00006
33 -0.00026 -0.09757 -0.00004 -0.00020 0.06402 0.00306
34 0.03746 -0.00013 0.08719 0.08450 0.00027 0.00017
35 0.03751 -0.00010 -0.05883 0.00415 -0.00001 0.00007
36 0.00001 0.00064 -0.00000 0.00007 -0.02998 0.04263
37 0.01594 0.00004 0.03144 0.02568 0.00007 -0.00000
38 0.04879 -0.00012 -0.06238 -0.03063 -0.00015 0.00000
39 -0.00013 -0.03638 -0.00001 0.00025 -0.07610 -0.02673
40 0.03095 0.00003 0.01722 0.02079 0.00007 -0.00000
41 -0.03601 0.00009 0.05974 0.02403 0.00008 0.00003
42 0.00003 0.00690 0.00000 -0.00009 0.02712 0.00669
43 0.00717 0.00001 0.00028 0.01766 0.00007 -0.00003
44 0.05366 -0.00009 -0.05838 -0.04837 -0.00021 -0.00003
45 0.00016 0.07580 0.00006 0.00017 -0.04271 0.00157
46 0.01135 -0.00005 -0.01994 -0.00192 0.00000 -0.00003
47 -0.03637 0.00012 0.05424 -0.02410 -0.00007 -0.00009
48 -0.00017 -0.08427 -0.00001 -0.00011 0.04251 -0.00419
49 -0.02035 -0.00001 -0.01278 -0.01391 -0.00007 -0.00001
50 -0.05262 0.00014 0.05392 -0.01512 -0.00006 -0.00005
51 0.00014 0.06089 0.00002 0.00053 -0.16261 -0.01163
52 -0.04201 0.00001 -0.00777 -0.03986 -0.00010 -0.00006
53 0.02926 -0.00008 -0.02676 0.00240 0.00001 -0.00001
54 0.00001 -0.00156 0.00000 -0.00002 0.01330 0.00160
55 0.18744 -0.00045 0.08947 -0.12740 -0.00039 -0.00022
56 0.08179 -0.00021 0.03602 -0.00561 -0.00001 -0.00004
57 0.00007 -0.02525 -0.00011 0.00005 0.00336 -0.08213
58 -0.08820 0.00020 -0.09322 0.07359 0.00023 0.00013
59 -0.10582 0.00025 0.02394 0.01923 0.00007 0.00007
60 0.00029 0.11289 -0.00007 -0.00024 0.14024 -0.35110
61 -0.07026 0.00022 -0.03334 -0.00689 -0.00006 0.00012
62 0.07719 -0.00012 0.00403 0.03910 0.00015 -0.00007
63 -0.00053 -0.28586 0.00012 0.00033 -0.08891 -0.01990
64 -0.00519 0.00002 -0.06764 0.12041 0.00039 -0.00008
65 0.07032 -0.00017 0.08685 0.05333 0.00017 -0.00016
66 0.00012 0.04637 -0.00007 -0.00030 0.06254 0.27527
67 0.04707 -0.00012 -0.08384 -0.00389 0.00001 0.00001
68 0.08128 -0.00018 -0.11964 -0.06769 -0.00027 -0.00000
69 0.00052 0.19647 0.00010 -0.00050 0.18626 0.06690
70 0.07683 -0.00017 -0.07417 -0.00686 0.00001 -0.00001
71 -0.06391 0.00016 0.07583 -0.02466 -0.00003 -0.00010
72 -0.00042 -0.22099 -0.00003 -0.00122 0.39965 0.03804
73 -0.12232 0.00020 0.07336 -0.05713 -0.00006 -0.00007
74 0.04090 -0.00014 -0.03941 0.00428 0.00004 -0.00001
75 -0.00023 -0.04027 0.00016 -0.00040 0.06768 0.00552
31 32 33 34 35 36
Frequency 646.68 665.81 703.11 737.21 753.72 781.12
1 -0.01246 0.00593 -0.00000 0.00002 -0.02811 -0.00010
2 -0.01232 -0.01958 -0.00000 -0.00001 0.00330 0.00001
3 0.00003 0.00002 0.00578 0.01236 -0.00000 -0.02126
4 -0.00126 -0.00121 -0.00001 -0.00000 -0.00148 -0.00003
5 0.06372 -0.02762 0.00002 0.00002 0.01340 -0.00004
6 -0.00016 -0.00011 0.04533 -0.01955 0.00005 0.11481
7 -0.00159 0.04714 -0.00001 -0.00001 -0.00869 0.00008
8 0.07817 -0.04798 0.00004 -0.00002 0.04010 0.00002
9 0.00001 0.00002 -0.01991 0.04558 -0.00001 -0.09479
10 -0.00369 0.05463 -0.00001 -0.00001 0.00267 0.00013
11 -0.04588 0.02915 -0.00001 -0.00003 0.02296 0.00016
12 -0.00004 0.00006 0.09015 0.04957 0.00003 -0.00313
13 -0.07191 -0.02953 0.00000 0.00000 0.03076 -0.00008
14 -0.06997 0.00523 -0.00001 -0.00002 0.01576 0.00003
15 -0.00002 -0.00003 -0.03934 0.01484 0.00002 -0.04804
16 -0.02145 -0.08222 0.00001 -0.00001 0.03713 -0.00005
17 -0.05180 0.04613 -0.00002 0.00000 -0.02333 -0.00005
18 0.00015 0.00008 0.08707 0.00518 -0.00002 0.07992
19 -0.01492 -0.05783 0.00001 -0.00001 0.02141 -0.00004
20 0.00973 -0.02984 0.00001 0.00003 -0.00891 -0.00011
21 0.00005 -0.00001 -0.05026 -0.05780 -0.00004 -0.04486
22 0.00142 -0.00012 -0.00000 -0.00000 -0.01712 0.00002
23 -0.01056 -0.02589 -0.00003 0.00005 -0.04328 -0.00010
24 0.00002 0.00001 -0.10636 0.07483 0.00003 -0.07645
25 0.00553 -0.00322 0.00000 -0.00000 -0.02531 0.00004
26 0.02356 0.04461 0.00001 -0.00003 0.01263 0.00005
27 -0.00000 -0.00000 0.02902 -0.01950 -0.00001 0.01863
28 0.03402 0.06110 0.00001 -0.00001 0.00042 0.00001
29 -0.02566 0.00171 -0.00001 0.00004 -0.04549 -0.00001
30 -0.00000 -0.00002 0.04295 0.03816 0.00007 0.10487
31 0.05260 0.07717 0.00001 -0.00004 0.00322 -0.00003
32 0.04835 0.02143 0.00000 0.00005 -0.04637 -0.00002
33 -0.00003 -0.00001 0.06132 -0.09611 -0.00007 -0.07209
34 0.12937 0.00279 0.00000 0.00005 -0.02974 0.00007
35 0.02196 0.08776 -0.00000 0.00003 -0.06343 -0.00004
36 -0.00005 -0.00002 -0.02213 0.01232 0.00002 -0.00238
37 -0.02666 0.03480 -0.00003 -0.00001 0.02680 -0.00003
38 0.05508 -0.04825 0.00001 -0.00001 0.03666 -0.00003
39 0.00001 0.00000 -0.07241 0.09519 0.00006 0.04853
40 -0.01817 0.02783 -0.00001 -0.00003 0.06119 -0.00007
41 -0.00169 0.05975 -0.00000 -0.00002 0.02093 -0.00002
42 0.00001 -0.00001 0.01760 -0.02000 -0.00002 -0.00928
43 -0.02844 -0.06440 0.00001 0.00008 -0.11887 0.00007
44 0.05587 -0.07430 0.00002 -0.00007 0.09779 -0.00002
45 0.00000 0.00003 -0.00376 -0.00148 -0.00000 -0.00171
46 -0.01298 -0.08225 0.00001 0.00007 -0.09601 0.00008
47 -0.07541 -0.02720 -0.00001 -0.00001 -0.02978 0.00013
48 0.00001 0.00003 -0.03550 0.06262 0.00008 0.03957
49 -0.00407 0.00220 -0.00000 -0.00001 0.00779 -0.00003
50 -0.05466 0.01802 -0.00001 -0.00001 -0.01318 0.00003
51 0.00000 -0.00001 0.00990 -0.07861 -0.00008 -0.07669
52 -0.03274 0.00752 -0.00001 -0.00006 0.10992 -0.00002
53 -0.00760 -0.02999 0.00001 0.00002 0.00050 0.00001
54 0.00001 0.00000 -0.00067 0.00670 -0.00002 0.00686
55 -0.09123 0.00355 -0.00002 0.00004 -0.03577 -0.00013
56 -0.03190 -0.01948 0.00002 0.00002 0.00199 -0.00001
57 -0.00008 0.00005 -0.05220 -0.05489 -0.00013 0.01459
58 0.05645 0.02213 0.00002 0.00005 -0.00453 -0.00003
59 0.10650 -0.06098 0.00004 -0.00000 0.04419 -0.00001
60 0.00051 0.00004 -0.42379 -0.42323 -0.00015 0.31502
61 0.09660 0.04809 0.00003 -0.00002 0.00655 0.00018
62 -0.11030 0.03144 -0.00001 0.00001 0.02371 0.00010
63 -0.00008 -0.00006 -0.12323 -0.25846 -0.00011 0.25727
64 -0.07340 -0.04239 0.00003 0.00002 0.03773 -0.00010
65 -0.09674 -0.12304 0.00005 -0.00001 0.07125 -0.00014
66 -0.00020 -0.00021 -0.37552 -0.27344 -0.00015 0.08529
67 0.04919 -0.13946 0.00009 0.00005 -0.14724 -0.00001
68 0.11073 -0.13002 0.00007 -0.00009 0.07629 -0.00007
69 -0.00005 0.00004 0.25763 -0.34243 -0.00023 -0.18002
70 0.05569 -0.15643 0.00006 0.00004 -0.08183 0.00007
71 -0.10380 0.00373 -0.00001 -0.00002 -0.03428 0.00013
72 0.00003 -0.00001 0.12519 -0.09938 -0.00003 -0.03329
73 -0.06976 0.07210 -0.00005 -0.00001 0.08377 0.00007
74 -0.00132 -0.03941 0.00003 0.00001 0.00715 -0.00000
75 -0.00023 -0.00013 0.01265 0.00396 -0.00006 0.01487
37 38 39 40 41 42
Frequency 789.54 808.99 839.69 849.32 896.83 907.77
1 -0.08177 -0.00005 0.00000 0.00001 -0.00003 -0.02047
2 -0.00393 0.00000 0.00001 0.00001 -0.00000 -0.00170
3 0.00003 -0.00001 0.01662 -0.00700 -0.00015 -0.00000
4 -0.00803 0.00000 0.00002 -0.00003 0.00000 -0.00298
5 -0.01400 -0.00000 0.00001 0.00001 -0.00004 -0.03246
6 -0.00020 -0.00035 -0.07496 0.06314 0.00033 -0.00000
7 0.05581 0.00003 -0.00004 -0.00000 0.00007 0.04432
8 0.01365 0.00002 0.00002 -0.00000 -0.00013 -0.08522
9 0.00019 0.00122 0.10216 -0.00229 -0.00103 -0.00003
10 0.09299 0.00005 -0.00003 0.00002 0.00006 0.03906
11 0.12972 0.00008 -0.00005 0.00004 0.00011 0.07097
12 -0.00001 -0.00099 -0.04481 -0.00686 0.00017 0.00011
13 -0.06048 -0.00003 0.00002 0.00003 -0.00014 -0.08218
14 0.02989 0.00002 -0.00001 0.00001 0.00002 0.00803
15 0.00005 0.00077 -0.08235 -0.07204 0.00188 -0.00008
16 -0.02149 -0.00002 0.00003 -0.00000 0.00000 -0.00382
17 -0.04023 -0.00002 -0.00000 -0.00003 -0.00006 -0.03210
18 -0.00008 -0.00315 0.04438 0.10932 -0.00224 0.00002
19 -0.02091 -0.00002 0.00003 -0.00002 0.00002 0.00573
20 -0.06906 -0.00005 -0.00000 0.00000 0.00007 0.03784
21 0.00008 0.00198 0.04872 -0.13142 0.00016 0.00002
22 0.01723 0.00000 -0.00002 0.00000 0.00003 0.01340
23 -0.07175 -0.00006 0.00000 0.00002 0.00024 0.14573
24 0.00009 0.00273 -0.07798 0.15021 0.00235 -0.00005
25 0.02151 0.00001 -0.00002 -0.00001 0.00005 0.02383
26 0.02869 0.00002 -0.00000 -0.00000 -0.00007 -0.04043
27 -0.00001 -0.00162 0.01917 -0.03471 -0.00044 0.00001
28 -0.00205 0.00002 -0.00000 -0.00000 -0.00010 -0.05570
29 -0.02992 -0.00003 0.00001 -0.00002 0.00012 0.07624
30 -0.00012 0.01298 0.04961 -0.08958 -0.00357 0.00002
31 -0.00865 0.00001 -0.00001 0.00002 -0.00009 -0.04546
32 -0.03571 -0.00003 0.00002 -0.00001 0.00000 -0.00524
33 0.00013 -0.06533 -0.02031 0.03020 0.00441 -0.00001
34 0.03804 0.00001 -0.00002 0.00002 0.00004 0.02597
35 -0.05511 -0.00004 0.00003 -0.00001 -0.00004 -0.02890
36 -0.00001 0.00812 -0.00812 -0.02523 -0.00211 -0.00000
37 -0.02266 0.00002 0.00001 -0.00000 0.00003 0.00959
38 -0.00785 -0.00000 0.00001 0.00001 0.00004 0.02261
39 -0.00015 0.15907 0.00708 -0.00659 0.04299 -0.00006
40 -0.04202 -0.00005 0.00003 -0.00000 0.00007 0.04694
41 -0.01117 -0.00001 0.00000 0.00000 -0.00001 -0.00064
42 0.00004 -0.04162 -0.00141 0.00064 -0.01375 0.00001
43 0.02874 0.00000 -0.00001 -0.00001 -0.00003 -0.01226
44 0.02297 -0.00000 -0.00002 0.00002 0.00000 0.01478
45 0.00003 -0.08714 -0.00067 -0.00166 -0.10821 0.00016
46 0.04327 0.00001 -0.00002 -0.00001 -0.00003 -0.02690
47 0.08299 0.00006 -0.00003 -0.00001 -0.00016 -0.09593
48 0.00002 -0.08002 0.00951 -0.01204 0.09955 -0.00017
49 -0.01106 -0.00001 0.00001 0.00001 0.00000 0.00825
50 0.01929 0.00002 -0.00001 -0.00000 -0.00004 -0.01759
51 0.00005 0.04388 -0.02230 0.03540 -0.02714 0.00006
52 -0.00204 -0.00001 0.00001 -0.00000 0.00001 0.01021
53 0.00458 -0.00001 0.00000 -0.00000 0.00000 0.00093
54 -0.00000 -0.01189 0.00238 -0.00374 0.00843 -0.00001
55 -0.06775 -0.00005 0.00006 -0.00005 0.00001 0.03499
56 0.00161 0.00000 0.00003 -0.00000 0.00001 0.01310
57 -0.00005 0.00047 -0.00418 -0.02237 0.00011 0.00002
58 -0.00557 0.00001 0.00005 0.00001 -0.00011 -0.03904
59 -0.01558 0.00001 0.00006 0.00000 -0.00025 -0.12863
60 -0.00057 -0.00307 -0.43198 -0.12541 0.00534 0.00012
61 0.13862 0.00006 -0.00002 0.00000 0.00012 0.02703
62 0.10153 0.00006 -0.00009 0.00002 0.00008 0.07502
63 -0.00029 -0.00032 0.22703 0.18377 -0.00120 -0.00043
64 -0.06537 -0.00003 -0.00001 0.00001 -0.00015 -0.08995
65 -0.06015 -0.00004 -0.00005 -0.00004 0.00000 -0.06003
66 -0.00004 0.00428 0.52913 0.24387 -0.00863 0.00035
67 0.01207 0.00006 -0.00002 0.00001 0.00020 0.06402
68 0.01487 0.00004 -0.00002 0.00004 0.00015 0.06691
69 -0.00007 0.36237 -0.02591 0.04830 0.60658 -0.00095
70 0.06045 0.00012 -0.00004 0.00002 -0.00013 -0.01409
71 0.07659 0.00010 -0.00003 -0.00002 -0.00021 -0.10072
72 -0.00034 0.53459 -0.01592 0.00873 -0.57538 0.00105
73 0.01558 -0.00005 0.00002 -0.00003 -0.00002 -0.03748
74 0.00175 0.00002 0.00001 -0.00000 -0.00001 0.00862
75 0.00002 0.01707 0.00410 -0.00795 -0.01339 0.00004
43 44 45 46 47 48
Frequency 959.93 977.07 1026.80 1093.26 1105.62 1154.32
1 -0.00005 0.01809 -0.06305 0.06389 -0.00921 0.01555
2 0.00000 -0.00255 0.00729 0.00264 0.00288 0.00343
3 0.00040 0.00000 -0.00001 0.00001 -0.00001 0.00001
4 0.00001 -0.00894 0.03713 -0.04300 0.01137 -0.01220
5 -0.00005 0.00340 -0.04326 0.03391 -0.04642 0.01798
6 0.00769 0.00001 0.00002 -0.00002 0.00000 -0.00001
7 0.00000 -0.00046 -0.02376 -0.04996 -0.10371 0.01196
8 0.00003 -0.03367 0.08244 0.01140 0.06196 0.00239
9 0.03345 0.00007 -0.00001 -0.00000 -0.00001 0.00000
10 0.00005 0.00164 0.01712 0.00747 0.04338 -0.00734
11 -0.00001 0.03453 0.01098 0.03461 0.04450 0.00493
12 -0.11331 -0.00022 0.00002 0.00001 0.00003 -0.00000
13 -0.00013 0.03252 -0.00741 0.10290 0.06607 0.02039
14 -0.00006 0.01999 -0.02153 -0.00768 -0.05818 0.01160
15 0.07817 0.00016 -0.00001 0.00001 -0.00000 0.00001
16 0.00002 -0.00759 0.04000 -0.05195 -0.00755 -0.01352
17 0.00001 -0.02418 -0.03460 -0.01092 0.00439 -0.02418
18 -0.00810 -0.00003 -0.00000 -0.00003 -0.00002 -0.00000
19 0.00008 -0.03099 0.06376 -0.10348 0.01642 -0.04187
20 -0.00004 0.02748 -0.07814 -0.02940 -0.01203 -0.04250
21 -0.00880 0.00000 -0.00001 0.00003 0.00001 0.00001
22 0.00005 -0.02241 -0.00155 0.01998 -0.00125 0.01035
23 0.00002 0.04341 -0.03170 -0.04147 0.05925 -0.02617
24 0.00448 -0.00002 0.00004 -0.00003 -0.00000 -0.00000
25 0.00010 -0.03984 -0.00127 0.03667 -0.00417 0.02495
26 -0.00003 0.00761 0.00200 0.01175 -0.01114 0.00447
27 -0.00109 0.00000 -0.00000 -0.00000 0.00000 -0.00000
28 -0.00033 0.14579 0.01726 -0.03969 0.00044 -0.00354
29 0.00002 0.02046 0.06546 0.03092 0.00465 0.08415
30 -0.00152 -0.00001 -0.00002 0.00000 -0.00000 -0.00001
31 -0.00026 0.11030 0.00011 -0.03599 0.01389 -0.03271
32 0.00010 -0.04377 0.09074 0.00990 -0.01627 0.11338
33 0.00074 -0.00002 0.00000 0.00000 -0.00000 -0.00000
34 0.00012 -0.05338 -0.07173 0.04890 -0.00037 -0.00710
35 0.00014 -0.06747 -0.01141 -0.05130 0.03244 -0.05471
36 0.00392 0.00002 0.00001 -0.00000 -0.00000 0.00000
37 0.00005 -0.02098 0.00086 -0.00877 0.00633 0.01332
38 0.00004 -0.00561 0.04684 0.03922 -0.03440 -0.03077
39 -0.00073 0.00001 -0.00002 -0.00001 0.00000 -0.00001
40 0.00015 -0.05186 0.03009 0.03165 -0.01684 0.01271
41 0.00000 0.00265 -0.00510 -0.00439 0.00397 0.00121
42 0.00025 0.00001 -0.00000 -0.00000 0.00000 0.00000
43 -0.00000 -0.00588 0.02219 0.03025 -0.02563 -0.04522
44 -0.00013 0.05928 -0.05697 -0.02414 0.02604 0.01423
45 0.00059 0.00001 -0.00000 -0.00001 -0.00000 0.00001
46 -0.00005 0.01206 -0.02623 -0.03043 0.02436 0.03567
47 -0.00001 -0.04116 -0.06738 -0.03574 0.01310 -0.01054
48 -0.00062 0.00002 0.00000 0.00000 0.00000 -0.00001
49 -0.00006 0.04184 0.04193 0.00186 -0.00775 0.06150
50 -0.00005 0.02392 0.05419 0.03569 -0.02977 -0.03165
51 0.00064 -0.00005 0.00000 0.00001 -0.00000 -0.00001
52 0.00014 -0.07049 -0.05366 -0.00653 0.01312 -0.02563
53 0.00003 -0.01314 -0.00701 0.00096 -0.00046 -0.00483
54 -0.00005 0.00003 0.00001 -0.00000 0.00000 0.00001
55 0.00009 -0.00438 0.09938 -0.14339 0.14857 -0.11254
56 0.00004 -0.00869 0.04727 -0.04920 0.04257 -0.02872
57 -0.00805 -0.00003 -0.00009 0.00000 0.00004 -0.00004
58 -0.00001 -0.04629 -0.06611 -0.13926 -0.41211 0.07814
59 0.00003 -0.05693 0.06054 -0.03064 -0.09089 0.03587
60 -0.19650 -0.00045 0.00014 -0.00002 -0.00000 -0.00001
61 0.00030 -0.08727 0.18562 -0.19722 0.11945 -0.09405
62 -0.00029 0.09230 -0.09589 0.17072 0.00163 0.06059
63 0.70324 0.00153 -0.00021 0.00004 -0.00009 0.00004
64 -0.00011 0.03781 0.00056 0.09104 0.03794 0.03175
65 -0.00011 0.05576 0.01519 -0.19556 -0.46153 0.13788
66 -0.46593 -0.00092 0.00004 0.00001 -0.00000 -0.00001
67 -0.00017 0.12224 0.15155 0.21946 -0.16858 -0.45926
68 -0.00025 0.15181 0.03561 0.10761 -0.07364 -0.27453
69 -0.00106 -0.00005 -0.00002 -0.00000 0.00006 0.00015
70 -0.00028 0.11777 -0.18018 -0.22523 0.20794 0.33599
71 0.00008 -0.08335 -0.00026 0.04525 -0.06391 -0.13335
72 0.00141 -0.00008 0.00009 0.00002 -0.00006 -0.00001
73 -0.00019 0.08308 0.12647 0.07831 -0.09313 -0.07924
74 0.00008 -0.03602 -0.03571 -0.01400 0.01744 0.00433
75 -0.00022 -0.00007 -0.00004 0.00002 -0.00003 -0.00006
49 50 51 52 53 54
Frequency 1168.58 1183.94 1200.48 1221.39 1241.68 1275.97
1 0.00509 -0.03146 -0.00561 -0.01941 -0.02019 -0.00639
2 -0.00263 -0.01572 -0.01133 -0.00061 0.03646 -0.01225
3 -0.00000 -0.00002 -0.00001 -0.00000 0.00002 -0.00001
4 -0.00669 0.02021 -0.00695 0.03098 0.07654 0.00070
5 -0.02337 -0.05106 -0.03552 0.00107 0.06992 -0.00743
6 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001
7 -0.01508 0.03731 0.00286 0.00972 0.00021 0.00992
8 0.03975 0.06283 0.03193 0.01736 -0.02828 0.00323
9 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000
10 0.02662 -0.05289 -0.00379 -0.00326 -0.00491 0.00125
11 -0.04056 0.00386 -0.00266 0.01682 -0.02029 0.01846
12 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000
13 0.04197 0.01215 0.01574 0.03439 -0.00238 0.00831
14 0.04715 -0.00745 0.00489 -0.00139 0.01023 -0.02285
15 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
16 -0.02759 -0.00587 -0.01666 -0.00019 -0.00659 -0.00232
17 -0.02175 0.02610 0.01980 -0.10437 -0.04675 -0.03022
18 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001
19 -0.09069 -0.00864 -0.03858 -0.03341 0.07158 -0.02305
20 -0.09609 -0.04973 -0.01462 -0.06151 -0.09206 0.04206
21 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000
22 0.01370 0.00393 0.00703 -0.00089 0.00289 0.01166
23 0.05698 0.01108 0.00796 0.10531 0.00523 -0.01400
24 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000
25 0.02390 0.00860 0.00394 0.00201 -0.00212 -0.00503
26 -0.00214 -0.00164 -0.00029 -0.00942 -0.00261 0.00225
27 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000
28 -0.03430 -0.02071 0.03052 0.02508 -0.01053 -0.00059
29 0.02124 0.03538 0.07234 -0.06299 0.04292 0.00657
30 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000
31 -0.00437 -0.00794 0.00913 0.03873 0.01451 0.06887
32 -0.08704 -0.05629 0.05036 0.00082 0.00196 0.08606
33 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00002
34 0.01737 0.00773 -0.00205 -0.02149 -0.02709 -0.01749
35 0.05180 0.02220 -0.03167 0.03225 0.05412 -0.03517
36 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
37 0.00230 0.00453 0.00605 -0.01470 0.00965 -0.00797
38 -0.01127 -0.03533 -0.09655 0.11106 -0.07724 0.02228
39 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001
40 -0.00592 -0.00362 -0.00596 -0.00486 -0.00830 -0.00380
41 0.00370 0.00476 0.00600 -0.01028 0.00773 -0.00215
42 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
43 -0.01321 -0.00706 0.03184 -0.00726 0.00703 0.03762
44 0.01599 0.02471 0.05028 -0.05358 0.02272 -0.06169
45 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000
46 0.01237 0.00220 -0.05013 0.02787 -0.02334 -0.02813
47 -0.03556 -0.02894 0.04383 0.02928 -0.00128 -0.00471
48 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000
49 -0.02272 -0.00678 -0.00671 -0.00522 -0.03928 -0.17981
50 0.03397 0.02599 -0.08602 -0.02442 -0.00550 0.00963
51 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00005
52 0.00495 -0.00381 0.03538 0.01590 0.02256 0.07333
53 0.00794 0.00631 -0.03049 -0.01442 -0.00299 0.01280
54 -0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00003
55 0.03127 0.26962 0.17841 0.00692 -0.52091 0.15802
56 0.00470 0.06101 0.03560 0.00730 -0.09337 0.03112
57 -0.00001 0.00008 0.00006 -0.00003 -0.00028 0.00007
58 -0.04332 0.46686 0.06858 0.08591 -0.09905 -0.03966
59 0.02713 0.28367 0.06716 0.05541 -0.08869 -0.01929
60 0.00002 0.00002 -0.00003 0.00000 0.00001 -0.00002
61 0.29155 -0.36019 0.08202 -0.24189 -0.21020 -0.05610
62 -0.20783 0.20082 -0.05761 0.17258 0.11035 0.05652
63 -0.00009 0.00005 0.00001 -0.00000 0.00001 0.00004
64 0.07742 -0.01237 0.02615 0.04770 -0.00451 0.02105
65 0.46216 -0.28435 0.12423 0.09447 -0.05785 0.12085
66 0.00007 -0.00010 0.00002 -0.00002 -0.00008 0.00005
67 0.05282 0.06222 0.20745 -0.15059 0.18166 0.10389
68 0.06120 0.07315 0.17605 -0.15529 0.14667 -0.01874
69 -0.00008 0.00007 -0.00003 0.00002 -0.00008 -0.00003
70 0.17489 0.16173 -0.22063 -0.22299 0.11644 0.33451
71 -0.10729 -0.09774 0.12340 0.13697 -0.06083 -0.17350
72 0.00003 -0.00011 -0.00003 0.00000 -0.00001 -0.00007
73 0.11026 0.11908 -0.51661 -0.29537 -0.06226 0.09170
74 -0.00908 -0.01400 0.06244 0.03775 0.01273 0.00845
75 0.00005 0.00000 -0.00003 -0.00002 0.00001 0.00009
55 56 57 58 59 60
Frequency 1296.26 1327.37 1356.53 1380.73 1402.23 1434.33
1 0.08284 -0.00361 0.01167 0.03170 0.01567 -0.00049
2 0.01721 0.00123 -0.02632 0.00137 0.00196 -0.00612
3 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00000
4 -0.15514 0.01286 -0.05881 -0.07773 -0.04045 -0.00448
5 -0.01362 0.00974 0.07796 -0.04221 -0.01366 0.02453
6 -0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00000
7 -0.04652 -0.00151 -0.08452 0.05105 0.01525 -0.00923
8 -0.00853 -0.01233 -0.04004 0.03121 0.01259 -0.01034
9 -0.00001 -0.00000 -0.00002 0.00001 0.00000 -0.00000
10 0.02340 -0.00737 0.09352 -0.00704 0.00705 0.01076
11 0.02714 -0.01441 -0.00519 0.05890 0.02219 -0.00663
12 0.00002 -0.00000 0.00001 0.00001 0.00000 0.00000
13 -0.02536 -0.00665 0.00666 -0.01411 -0.00754 -0.00332
14 0.03063 0.01911 0.03181 -0.10995 -0.04871 0.01723
15 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000
16 0.05477 -0.01536 -0.07893 0.10711 0.02957 0.01554
17 0.00364 0.03599 -0.10590 -0.06704 -0.03122 -0.02918
18 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000
19 0.04299 0.02580 0.09641 -0.04113 0.00894 -0.00029
20 -0.07413 0.02418 0.02111 0.04765 0.02122 0.00084
21 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000
22 0.01578 0.00140 -0.00131 -0.00411 0.01107 -0.00290
23 0.04288 -0.08192 -0.03677 -0.03760 -0.05299 -0.02672
24 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000
25 -0.02178 0.00277 -0.00340 0.00925 -0.00446 -0.01752
26 -0.00758 0.00730 -0.00108 0.00621 0.00570 0.00995
27 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000
28 0.01172 -0.04799 -0.03622 -0.01761 -0.01712 0.15978
29 -0.00593 0.09352 0.00390 -0.01110 0.08436 0.03757
30 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00003
31 0.02703 0.07283 0.00519 -0.01671 0.02041 -0.15631
32 0.01465 -0.09039 0.01029 -0.00034 -0.05955 -0.05653
33 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00003
34 -0.02485 -0.00379 -0.00086 -0.02386 -0.01310 0.01476
35 -0.00688 -0.01187 0.03761 0.07458 0.04606 0.03924
36 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000
37 -0.00280 -0.03001 0.00500 -0.01158 0.08251 -0.03983
38 0.01502 0.08088 -0.03542 -0.04597 0.02367 0.04559
39 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000
40 -0.00457 0.00918 0.00269 0.02479 -0.08327 0.03675
41 -0.00114 0.00001 0.00522 0.01142 -0.01755 -0.00907
42 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00001
43 0.00517 -0.04680 -0.02095 -0.06573 0.11058 0.05006
44 -0.01610 -0.04457 0.00827 -0.01713 0.07147 -0.02486
45 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001
46 -0.00396 0.04894 0.00890 0.02072 -0.03467 -0.07573
47 0.00311 -0.03038 0.00201 0.01916 -0.06136 0.01679
48 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000
49 -0.03540 0.00094 0.02633 0.04068 -0.03416 -0.01325
50 -0.00088 0.07386 0.00558 0.02983 -0.01551 0.00269
51 0.00001 -0.00005 -0.00000 -0.00002 0.00000 0.00000
52 0.01740 0.01585 -0.01009 -0.01070 0.00982 0.01053
53 -0.00183 -0.03486 0.00063 -0.00883 0.00209 -0.01559
54 -0.00000 0.00003 0.00000 0.00001 0.00000 0.00000
55 -0.22779 -0.01636 0.39461 -0.06014 -0.03203 0.07268
56 -0.06418 -0.00317 0.07668 -0.02152 -0.01109 0.01327
57 -0.00005 -0.00003 0.00022 0.00001 -0.00003 0.00003
58 0.33652 -0.00522 0.10396 -0.10257 -0.04261 -0.00917
59 0.19291 -0.01605 0.06350 -0.03962 -0.01307 -0.01213
60 0.00004 0.00002 0.00005 0.00004 -0.00000 0.00003
61 0.21923 0.05039 -0.10782 -0.09500 -0.05819 -0.00058
62 -0.09606 -0.05270 0.12510 0.12053 0.06679 -0.00224
63 -0.00003 -0.00001 -0.00002 -0.00005 0.00001 -0.00002
64 -0.04537 -0.01545 0.01845 0.01339 0.00825 -0.00801
65 -0.22458 -0.07271 0.14284 0.17362 0.09764 -0.04913
66 -0.00005 0.00000 0.00004 0.00007 0.00001 0.00000
67 0.01751 0.00292 0.05362 0.17740 -0.28274 -0.01080
68 -0.00849 -0.01260 0.06327 0.15522 -0.21121 -0.06736
69 -0.00000 0.00000 0.00000 -0.00006 0.00006 0.00002
70 0.04436 0.11308 0.00013 0.11889 -0.23657 0.21652
71 -0.02025 -0.05200 0.00910 -0.01827 0.02036 -0.10718
72 -0.00002 -0.00006 0.00001 -0.00001 0.00005 -0.00002
73 -0.05343 -0.52206 0.00715 -0.11686 0.05057 -0.12783
74 0.01099 0.06003 -0.00269 0.00969 -0.00334 0.01024
75 0.00000 -0.00004 0.00001 -0.00001 -0.00006 0.00005
61 62 63 64 65 66
Frequency 1492.15 1506.64 1531.53 1575.24 1603.44 1620.53
1 0.01502 0.00154 0.00019 -0.00157 0.00274 -0.00257
2 0.00677 0.03213 0.01040 0.00292 -0.00497 0.00018
3 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000
4 -0.06994 0.05954 0.02030 0.01988 -0.05314 0.04089
5 -0.03044 -0.11076 -0.03605 -0.00452 0.00907 0.00886
6 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000
7 0.02921 -0.07335 -0.03385 -0.03575 0.09777 -0.07689
8 0.06946 -0.01323 0.00177 -0.00858 0.01288 -0.01740
9 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001
10 0.07272 -0.00211 0.02364 0.02916 -0.10694 0.07883
11 -0.04262 0.06845 0.00767 -0.00011 0.04406 -0.02773
12 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000
13 -0.03930 0.04235 0.00003 -0.01308 0.05751 -0.04677
14 -0.06884 -0.06265 -0.02841 -0.01824 -0.00079 -0.00417
15 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
16 -0.06037 -0.09178 -0.03669 0.01140 -0.07733 0.08684
17 0.11634 -0.02007 0.02720 0.01775 -0.03884 0.02638
18 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001
19 0.08150 0.04263 0.01411 -0.00987 0.06660 -0.06444
20 -0.05379 0.07757 0.01491 0.00411 -0.01216 0.00220
21 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000
22 0.02464 -0.01882 -0.02467 -0.01569 0.00484 -0.03829
23 0.03251 -0.01676 0.02505 0.00974 0.01581 -0.00190
24 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001
25 -0.03233 0.00485 0.01394 0.00395 -0.00497 0.03807
26 -0.00788 0.00112 -0.00467 0.00050 -0.00577 0.00142
27 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
28 0.01958 0.01648 -0.02033 0.03477 -0.04535 -0.06000
29 0.00661 0.02874 -0.08361 -0.07502 -0.04405 -0.00601
30 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001
31 -0.00031 -0.00441 -0.02506 -0.03722 0.04214 0.07932
32 -0.02414 -0.02145 0.02752 0.04132 0.00192 -0.02019
33 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001
34 0.01662 0.01581 0.01682 0.00437 0.00341 -0.01887
35 -0.03358 0.01150 -0.02244 -0.00402 0.01175 0.00484
36 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000
37 -0.04414 -0.05207 0.13301 -0.05656 -0.09159 -0.10740
38 0.02154 0.00697 0.02595 -0.08258 -0.02074 -0.00199
39 0.00001 0.00001 -0.00003 0.00002 0.00002 0.00002
40 0.02411 0.03091 -0.07436 0.03093 0.03611 0.03989
41 0.00069 0.00253 -0.01220 0.00908 0.00347 0.00332
42 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001
43 0.00139 -0.00306 0.02386 0.03938 0.08459 0.08348
44 -0.01038 -0.00634 -0.01937 0.07419 0.02910 0.01660
45 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00002
46 0.00305 0.01306 -0.10055 0.06697 -0.07788 -0.09476
47 0.00886 0.01366 0.00865 -0.09800 0.00490 0.03308
48 -0.00000 -0.00001 0.00002 -0.00000 0.00001 0.00001
49 -0.00379 -0.01199 0.07293 -0.06054 0.04954 0.05852
50 -0.01668 -0.04271 0.08752 0.14840 0.03654 -0.02284
51 0.00000 0.00002 -0.00003 -0.00001 -0.00001 -0.00000
52 -0.00117 -0.00384 0.00207 0.01888 -0.00592 -0.01118
53 0.00189 0.00841 -0.02214 -0.02014 -0.00759 0.00072
54 -0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00000
55 -0.04173 -0.31627 -0.09478 -0.02416 0.04323 -0.00015
56 -0.00949 -0.05807 -0.01740 -0.00450 0.00984 -0.00111
57 -0.00003 -0.00011 -0.00004 -0.00001 0.00004 -0.00002
58 -0.20365 0.29568 0.07725 0.05333 -0.08113 0.06483
59 -0.04133 0.17114 0.05740 0.03597 -0.07919 0.05513
60 -0.00003 0.00003 0.00000 0.00003 -0.00002 0.00001
61 -0.29642 0.12116 -0.02224 -0.02758 0.13203 -0.08840
62 0.19150 -0.00114 0.03900 0.03756 -0.11170 0.08076
63 0.00003 -0.00002 -0.00000 0.00001 -0.00001 -0.00001
64 -0.01637 0.07099 0.01200 -0.00799 0.05949 -0.05003
65 0.29497 0.19303 0.10354 0.05009 -0.03555 0.01980
66 0.00003 0.00002 -0.00001 0.00002 -0.00000 -0.00001
67 -0.01484 -0.01427 0.09960 -0.17366 -0.08706 -0.06427
68 -0.01843 -0.00863 0.02231 -0.06883 -0.09316 -0.08942
69 0.00002 0.00001 -0.00002 0.00004 0.00001 0.00003
70 0.00945 -0.02381 0.24124 -0.17806 0.09529 0.11242
71 0.00746 0.02981 -0.12963 0.00064 -0.06762 -0.05367
72 -0.00002 -0.00000 -0.00005 0.00002 0.00000 -0.00002
73 0.02104 0.09790 -0.23068 -0.20719 -0.06228 0.02339
74 -0.00149 -0.01165 0.02490 0.02482 0.00306 -0.00645
75 0.00000 0.00003 -0.00002 0.00001 0.00003 0.00002
67 68 69 70 71 72
Frequency 1637.28 1691.18 3095.27 3136.12 3165.57 3175.20
1 -0.01378 -0.00520 -0.00008 -0.00058 0.00003 -0.00038
2 -0.01782 0.00691 0.00008 0.00003 0.00015 0.00011
3 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000
4 0.03462 0.03214 0.00022 0.00336 -0.00024 0.00160
5 0.12531 -0.04082 -0.00030 0.00097 -0.00058 0.00038
6 0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000
7 -0.04271 -0.01539 -0.00077 0.03250 -0.00599 0.01605
8 -0.07968 0.01308 0.00139 -0.06610 0.01038 -0.02936
9 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000
10 -0.04671 0.02334 0.00034 0.01608 0.01599 -0.03658
11 0.09766 -0.02480 0.00006 0.02746 0.02416 -0.05718
12 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001
13 0.01344 -0.00675 -0.00174 -0.01015 -0.00889 0.00817
14 -0.13873 0.03707 0.00001 0.00039 -0.00005 0.00055
15 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000
16 0.02305 0.00433 -0.00041 -0.00023 -0.00030 -0.00096
17 0.07790 -0.03291 0.00003 0.00033 -0.00014 -0.00010
18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
19 -0.00942 -0.03849 0.00029 -0.00033 0.00028 0.00074
20 -0.07340 0.04123 -0.00006 -0.00011 -0.00032 -0.00023
21 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000
22 0.06302 0.21241 0.00063 0.00050 0.00023 0.00045
23 0.01184 -0.00843 -0.00029 0.00022 -0.00036 0.00016
24 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000
25 -0.03943 -0.13384 -0.00024 -0.00021 0.00002 0.00014
26 -0.00229 -0.00073 -0.00001 -0.00000 0.00003 0.00000
27 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000
28 -0.00344 -0.03205 -0.00032 0.00015 0.00087 0.00101
29 0.00485 -0.01506 0.00042 0.00000 0.00032 0.00047
30 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000
31 -0.00287 -0.00067 -0.00019 -0.00013 -0.00059 -0.00077
32 -0.01378 0.01037 -0.00050 -0.00002 0.00039 0.00062
33 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000
34 0.00084 0.00186 -0.00014 -0.00013 -0.00020 -0.00032
35 -0.00133 0.00564 -0.00019 0.00016 -0.00022 -0.00010
36 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
37 0.00416 -0.01100 0.00076 -0.00004 -0.00214 -0.00118
38 0.00908 -0.00945 0.00019 0.00012 -0.00108 -0.00028
39 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000
40 -0.00209 0.00558 -0.00039 -0.00004 0.00039 0.00013
41 -0.00080 0.00098 0.00009 -0.00000 0.00005 0.00002
42 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000
43 -0.00654 0.01127 0.00981 0.00168 -0.04241 -0.01737
44 -0.00510 0.00573 -0.01542 -0.00224 0.05979 0.02507
45 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000
46 0.00114 -0.01622 0.02945 0.00002 0.00876 0.00377
47 0.00246 -0.00059 0.07257 0.00038 0.01639 0.00794
48 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000
49 0.00553 0.03047 0.00429 0.00015 0.00093 0.00079
50 -0.00471 0.01491 -0.00037 0.00010 -0.00043 0.00007
51 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000
52 -0.00154 -0.00804 -0.00076 -0.00006 -0.00011 -0.00018
53 0.00066 -0.00319 0.00025 -0.00020 0.00082 0.00010
54 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000
55 0.15829 -0.06714 0.00018 -0.00656 0.00072 -0.00085
56 0.03285 -0.01348 -0.00059 0.00015 -0.00136 -0.00201
57 0.00005 -0.00004 0.00000 0.00000 -0.00000 0.00000
58 0.13955 0.01344 0.00806 -0.39097 0.06120 -0.17348
59 0.00755 0.02472 -0.01562 0.77173 -0.11780 0.33630
60 0.00003 0.00002 0.00000 -0.00002 0.00000 -0.00001
61 0.14127 -0.03425 -0.00142 -0.20641 -0.18060 0.42460
62 -0.01477 0.01220 -0.00173 -0.32720 -0.28035 0.66078
63 0.00004 0.00000 -0.00000 -0.00006 -0.00004 0.00008
64 0.04057 -0.01169 0.01778 0.12155 0.10840 -0.11633
65 0.15487 -0.03892 -0.00112 -0.01028 -0.00730 0.00721
66 0.00003 0.00001 0.00000 0.00001 0.00001 -0.00001
67 0.00757 -0.00810 -0.13141 -0.01856 0.49215 0.20609
68 0.00411 -0.00822 0.18979 0.02652 -0.69746 -0.29167
69 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001
70 0.00701 0.02543 -0.36268 -0.00189 -0.08278 -0.03961
71 0.00075 -0.01364 -0.85400 -0.00487 -0.18752 -0.09125
72 -0.00000 0.00002 0.00011 -0.00002 0.00002 0.00002
73 0.00274 -0.02845 -0.01015 -0.00023 -0.00147 -0.00121
74 -0.00001 0.00269 -0.00428 0.00209 -0.00748 -0.00027
75 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00000
73 74 75
Frequency 3209.93 3798.12 3811.71
1 0.00053 0.01568 0.00152
2 -0.00049 -0.05717 -0.00567
3 -0.00000 -0.00003 -0.00000
4 -0.00038 0.00122 0.00018
5 0.00014 -0.00266 -0.00034
6 -0.00000 -0.00000 -0.00000
7 -0.00051 -0.00110 -0.00010
8 0.00313 0.00066 -0.00006
9 -0.00000 0.00000 0.00000
10 -0.00759 0.00026 0.00023
11 -0.01591 -0.00060 -0.00023
12 -0.00000 -0.00000 -0.00000
13 -0.08083 -0.00029 0.00022
14 0.00769 0.00016 -0.00009
15 -0.00000 -0.00000 -0.00000
16 0.00020 -0.00007 0.00005
17 0.00303 0.00031 0.00013
18 0.00000 0.00000 0.00000
19 -0.00043 0.00020 0.00027
20 0.00037 0.00078 -0.00015
21 0.00000 -0.00000 -0.00000
22 -0.00029 0.00017 0.00029
23 0.00039 -0.00018 0.00004
24 -0.00000 -0.00000 -0.00000
25 0.00049 -0.00027 -0.00048
26 -0.00002 -0.00024 0.00020
27 -0.00000 0.00000 0.00000
28 -0.00029 0.00024 0.00070
29 -0.00015 0.00026 -0.00021
30 0.00000 -0.00000 -0.00000
31 -0.00009 0.00008 -0.00016
32 -0.00014 -0.00005 -0.00008
33 0.00000 -0.00000 -0.00000
34 0.00015 -0.00004 -0.00010
35 -0.00051 -0.00007 -0.00014
36 -0.00000 0.00000 0.00000
37 -0.00024 -0.00003 0.00044
38 -0.00001 0.00010 -0.00002
39 -0.00000 -0.00000 0.00000
40 0.00036 -0.00005 -0.00073
41 0.00003 0.00001 -0.00005
42 -0.00000 0.00000 0.00000
43 0.00221 0.00003 0.00027
44 -0.00330 0.00020 0.00022
45 -0.00000 0.00000 0.00000
46 -0.00106 0.00008 -0.00090
47 -0.00216 0.00012 -0.00134
48 0.00000 0.00000 0.00000
49 -0.00012 -0.00002 0.00062
50 -0.00001 -0.00015 0.00265
51 0.00000 -0.00000 -0.00000
52 0.00016 -0.00113 0.01063
53 0.00046 -0.00595 0.05832
54 -0.00000 0.00000 -0.00005
55 0.00269 -0.24399 -0.02564
56 0.00427 0.93102 0.09354
57 0.00001 0.00046 0.00004
58 0.02264 0.00191 -0.00132
59 -0.04630 0.00097 0.00298
60 0.00000 0.00000 -0.00000
61 0.09680 -0.00017 0.00018
62 0.15629 0.00067 0.00071
63 0.00002 -0.00000 0.00000
64 0.92946 -0.00401 -0.00551
65 -0.07779 0.00029 0.00075
66 0.00004 -0.00000 0.00000
67 -0.02703 0.00171 -0.00390
68 0.03774 -0.00213 0.00447
69 -0.00000 -0.00000 -0.00000
70 0.01274 -0.00098 0.00378
71 0.02754 -0.00171 0.00485
72 -0.00000 0.00001 -0.00000
73 0.00064 0.01608 -0.16357
74 -0.00443 0.09546 -0.94842
75 0.00000 -0.00008 0.00077
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -74.736 || -0.089 -0.168 -0.002
2 -3.952 || 0.001 -0.002 -0.141
3 15.190 || -0.002 0.004 -0.337
4 22.799 || 0.001 -0.002 0.016
5 28.954 || 0.163 -0.246 -0.014
6 32.875 || 0.006 -0.007 0.398
7 50.216 || -0.272 -0.152 -0.000
8 60.207 || -0.000 0.000 0.212
9 107.002 || 0.000 -0.000 -0.018
10 126.364 || -0.000 -0.000 -0.187
11 180.563 || 0.241 -0.187 0.000
12 223.232 || -0.001 -0.001 0.259
13 253.427 || 0.001 0.001 0.729
14 270.254 || -0.131 0.206 0.003
15 275.731 || 0.003 0.000 1.046
16 287.428 || 0.004 0.000 0.410
17 315.839 || -0.252 -0.004 0.002
18 349.631 || 0.002 -0.001 0.189
19 363.138 || 0.020 0.273 0.004
20 392.076 || 0.002 -0.001 1.292
21 416.878 || -0.058 -0.219 -0.001
22 445.530 || -0.396 -0.058 -0.001
23 482.600 || -0.583 0.092 0.000
24 491.094 || -0.000 -0.000 0.244
25 495.482 || 0.071 -0.601 -0.000
26 508.509 || 0.002 -0.001 0.253
27 535.781 || 0.198 0.176 -0.000
28 592.268 || 0.447 -0.059 -0.002
29 596.027 || 0.001 0.001 0.556
30 633.380 || -0.000 -0.000 -0.104
31 646.677 || -0.786 0.153 -0.000
32 665.815 || 0.046 -0.196 -0.000
33 703.113 || 0.000 -0.001 -0.591
34 737.211 || -0.001 0.002 -1.039
35 753.717 || -0.821 -0.655 -0.000
36 781.124 || -0.001 -0.001 0.535
37 789.536 || 0.339 -0.544 -0.001
38 808.993 || 0.001 0.000 0.914
39 839.691 || -0.000 -0.000 0.053
40 849.319 || -0.002 -0.001 0.605
41 896.827 || -0.001 0.002 0.113
42 907.769 || -0.372 0.981 0.000
43 959.928 || -0.003 -0.002 -0.107
44 977.069 || 0.952 1.061 -0.001
45 1026.801 || 2.037 -0.164 -0.000
46 1093.259 || -0.733 0.704 -0.000
47 1105.616 || 0.610 -0.705 0.000
48 1154.325 || 0.704 0.921 -0.000
49 1168.583 || 0.382 -1.082 0.000
50 1183.940 || 0.410 -0.391 0.000
51 1200.476 || -0.799 1.094 0.000
52 1221.390 || -0.301 -0.515 -0.000
53 1241.679 || -0.665 -0.366 -0.000
54 1275.974 || -0.197 -0.699 0.000
55 1296.255 || -1.525 0.820 -0.000
56 1327.373 || -1.450 -2.412 0.000
57 1356.527 || 0.961 -1.020 0.000
58 1380.734 || -1.238 -1.662 0.000
59 1402.229 || 0.621 -1.460 -0.000
60 1434.335 || -1.224 -0.088 0.000
61 1492.153 || -1.740 2.156 0.000
62 1506.639 || -1.306 -0.335 0.000
63 1531.527 || 1.989 1.013 -0.000
64 1575.236 || -2.000 0.197 0.001
65 1603.435 || -2.226 0.767 0.000
66 1620.532 || -0.573 -0.187 0.000
67 1637.280 || 1.799 1.703 0.000
68 1691.179 || 2.653 -1.089 -0.000
69 3095.268 || 0.585 0.699 -0.000
70 3136.123 || 0.511 -0.287 0.000
71 3165.568 || -0.614 0.881 0.000
72 3175.200 || -0.532 -0.418 0.000
73 3209.928 || 0.389 -0.374 0.000
74 3798.115 || -1.165 0.211 0.000
75 3811.712 || -1.674 -0.286 0.001
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -74.736 || 0.001569 0.036 1.530 0.289
2 -3.952 || 0.000862 0.020 0.840 0.159
3 15.190 || 0.004915 0.113 4.791 0.904
4 22.799 || 0.000012 0.000 0.012 0.002
5 28.954 || 0.003785 0.087 3.690 0.696
6 32.875 || 0.006878 0.159 6.705 1.265
7 50.216 || 0.004223 0.097 4.117 0.777
8 60.207 || 0.001946 0.045 1.898 0.358
9 107.002 || 0.000014 0.000 0.014 0.003
10 126.364 || 0.001512 0.035 1.474 0.278
11 180.563 || 0.004028 0.093 3.926 0.741
12 223.232 || 0.002903 0.067 2.830 0.534
13 253.427 || 0.023023 0.531 22.444 4.235
14 270.254 || 0.002587 0.060 2.522 0.476
15 275.731 || 0.047426 1.094 46.233 8.724
16 287.428 || 0.007294 0.168 7.110 1.342
17 315.839 || 0.002747 0.063 2.678 0.505
18 349.631 || 0.001555 0.036 1.516 0.286
19 363.138 || 0.003238 0.075 3.157 0.596
20 392.076 || 0.072400 1.670 70.579 13.318
21 416.878 || 0.002224 0.051 2.168 0.409
22 445.530 || 0.006949 0.160 6.774 1.278
23 482.600 || 0.015085 0.348 14.705 2.775
24 491.094 || 0.002583 0.060 2.518 0.475
25 495.482 || 0.015886 0.367 15.487 2.922
26 508.509 || 0.002782 0.064 2.712 0.512
27 535.781 || 0.003035 0.070 2.959 0.558
28 592.268 || 0.008805 0.203 8.584 1.620
29 596.027 || 0.013417 0.310 13.080 2.468
30 633.380 || 0.000469 0.011 0.458 0.086
31 646.677 || 0.027766 0.641 27.068 5.107
32 665.815 || 0.001756 0.041 1.711 0.323
33 703.113 || 0.015140 0.349 14.759 2.785
34 737.211 || 0.046802 1.080 45.625 8.609
35 753.717 || 0.047800 1.103 46.598 8.793
36 781.124 || 0.012400 0.286 12.088 2.281
37 789.536 || 0.017811 0.411 17.363 3.276
38 808.993 || 0.036212 0.835 35.301 6.661
39 839.691 || 0.000121 0.003 0.118 0.022
40 849.319 || 0.015868 0.366 15.468 2.919
41 896.827 || 0.000558 0.013 0.544 0.103
42 907.769 || 0.047727 1.101 46.527 8.779
43 959.928 || 0.000500 0.012 0.488 0.092
44 977.069 || 0.088080 2.032 85.865 16.202
45 1026.801 || 0.181023 4.176 176.470 33.298
46 1093.259 || 0.044744 1.032 43.619 8.230
47 1105.616 || 0.037649 0.869 36.702 6.925
48 1154.325 || 0.058298 1.345 56.832 10.724
49 1168.583 || 0.057036 1.316 55.602 10.491
50 1183.940 || 0.013924 0.321 13.574 2.561
51 1200.476 || 0.079585 1.836 77.583 14.639
52 1221.390 || 0.015418 0.356 15.030 2.836
53 1241.679 || 0.024991 0.577 24.363 4.597
54 1275.974 || 0.022836 0.527 22.262 4.201
55 1296.255 || 0.130024 3.000 126.754 23.917
56 1327.373 || 0.343198 7.918 334.567 63.130
57 1356.527 || 0.085083 1.963 82.943 15.651
58 1380.734 || 0.186144 4.294 181.462 34.240
59 1402.229 || 0.109083 2.517 106.339 20.065
60 1434.335 || 0.065295 1.506 63.653 12.011
61 1492.153 || 0.332829 7.679 324.458 61.222
62 1506.639 || 0.078795 1.818 76.813 14.494
63 1531.527 || 0.215988 4.983 210.556 39.730
64 1575.236 || 0.174985 4.037 170.584 32.187
65 1603.435 || 0.240331 5.545 234.287 44.208
66 1620.532 || 0.015746 0.363 15.350 2.896
67 1637.280 || 0.265995 6.137 259.305 48.928
68 1691.179 || 0.356460 8.224 347.494 65.569
69 3095.268 || 0.035994 0.830 35.089 6.621
70 3136.123 || 0.014912 0.344 14.537 2.743
71 3165.568 || 0.050017 1.154 48.759 9.200
72 3175.200 || 0.019829 0.457 19.331 3.648
73 3209.928 || 0.012608 0.291 12.291 2.319
74 3798.115 || 0.060781 1.402 59.252 11.180
75 3811.712 || 0.125013 2.884 121.869 22.996
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:1.5976D-33
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 2.65597D+01
2 -6.49369D+00 3.76743D+01
3 -4.91978D-04 1.69016D-02 1.74646D+00
4 -2.02002D+01 2.17259D+00 -8.87495D-04 5.41580D+01
5 -1.73665D+00 -7.75830D+00 -1.64551D-03 1.90785D-01 5.61267D+01
6 -3.94113D-03 -1.01473D-03 -3.17028D+00 4.16833D-03 4.08471D-03 1.38643D+01
7 -4.62339D+00 -2.65307D+00 -4.23949D-04 -1.36969D+01 -3.20613D+00 -3.51005D-04 5.75492D+01
8 -4.31210D-01 4.29137D-01 -1.91487D-04 -9.47797D+00 -2.22474D+01 -1.52325D-03 -2.29984D+00 5.78872D+01
9 -1.31950D-03 -5.22035D-04 8.92673D-01 -2.61257D-04 -1.82662D-03 -5.65701D+00 4.79302D-03 1.74561D-03 8.94459D+00
10 5.69451D-01 1.08548D-01 -2.47601D-04 -3.46699D+00 -6.45562D+00 -9.54651D-04 -2.66886D+01 3.18468D+00 -1.78146D-03 5.62153D+01
11 -1.41982D-01 -5.05829D-01 -1.91098D-04 -2.14617D+00 3.10002D+00 -3.88505D-04 -1.73960D+00 -1.04387D+01 -4.82795D-04 1.36594D+00
12 1.82245D-03 -4.65300D-04 5.54612D-01 -2.85857D-03 -1.77789D-03 2.05195D-01 -2.86464D-03 -1.02276D-03 -4.65736D+00 3.24340D-03
13 -2.17662D-01 6.35241D-02 9.11077D-05 1.75944D-01 -1.80981D-02 8.72904D-05 -2.29614D+00 2.59513D+00 -1.33539D-04 -1.51811D+01
14 1.65772D-01 3.47933D-01 8.29671D-05 -7.65246D-01 -4.99400D+00 -3.43548D-04 5.92214D+00 1.63438D+00 3.42332D-04 5.87473D+00
15 6.14486D-05 -1.79986D-04 -9.68010D-02 -2.53576D-04 2.51988D-04 -1.59035D-01 -1.89807D-04 1.59589D-04 8.88203D-01 3.92361D-04
16 2.12376D-01 -4.37751D-01 2.44306D-04 -1.55452D+00 6.48459D+00 4.36422D-04 -3.54370D+00 -2.10991D+00 -3.16360D-04 4.92774D+00
17 -1.87899D-01 -7.12154D-01 -1.18362D-04 3.34324D+00 3.03345D+00 4.44381D-04 -2.75951D+00 -1.07104D+00 -3.02631D-04 1.92496D+00
18 -1.94086D-03 6.65997D-04 3.47993D-01 2.71261D-03 1.71435D-03 -2.19996D-01 1.28813D-03 -3.59087D-05 -3.33791D-01 8.88524D-04
19 -1.96296D+00 3.31345D+00 -2.72634D-05 -1.17077D+01 2.09172D+00 -7.42357D-04 3.78433D+00 8.55667D-01 1.45039D-04 -2.66771D+00
20 1.65473D+00 -1.90958D-01 3.49667D-04 5.02447D+00 -2.02365D+01 -2.51408D-04 -2.13897D+00 -4.09369D+00 -1.06737D-04 2.36625D+00
21 1.04122D-03 -1.73853D-04 3.15147D-01 -1.42554D-03 7.88728D-04 -5.76308D+00 -1.06219D-03 -1.03425D-05 9.29466D-01 -5.29141D-04
22 -8.41692D-01 1.02315D-01 -4.01318D-04 3.09957D+00 8.31935D-03 1.57607D-04 -1.85734D-01 6.36666D-01 -2.10716D-04 -5.87386D-02
23 -6.89164D-01 2.81387D-01 -1.41794D-04 -1.46170D-01 -3.58453D+00 3.11670D-04 7.79508D-01 -2.83510D-02 4.06345D-05 -3.38721D-01
24 -1.42088D-03 7.08544D-06 -2.25359D-01 1.13681D-03 -7.04581D-04 3.04302D-01 2.96374D-05 2.42186D-03 4.02128D-01 1.41204D-03
25 6.43417D-01 -4.30560D-03 -3.33839D-05 -1.14338D+00 7.33406D-01 -1.76880D-04 6.56234D-02 -1.07576D-01 -1.11958D-05 -8.07458D-02
26 -2.27943D-02 -5.63555D-01 7.27763D-05 4.13548D-01 3.62685D-01 -4.34753D-05 -1.99946D-01 1.03549D-01 6.20023D-05 1.60506D-01
27 -4.13659D-04 4.29396D-04 1.00366D-01 7.85314D-04 -7.70240D-04 -1.50575D-01 -7.19719D-06 2.68235D-04 -3.85631D-02 3.73196D-04
28 -5.18032D-02 9.63516D-02 -2.63279D-05 -2.31561D-01 -2.71507D-01 1.61682D-05 4.73258D-02 -9.41839D-02 8.49714D-06 2.38314D-01
29 8.06650D-02 -2.94880D-02 1.42092D-04 -4.52052D-01 2.18845D-01 5.16414D-05 -2.16401D-01 -6.42310D-02 1.75827D-04 2.77126D-01
30 2.87002D-04 1.41345D-04 3.08151D-02 -3.71242D-04 -7.59730D-04 2.65672D-01 -2.63191D-05 -8.03448D-05 -6.65402D-02 -2.20050D-04
31 -4.07554D-03 3.15554D-04 3.52831D-04 -4.67606D-02 -3.64636D-02 2.15087D-04 8.12798D-02 5.87582D-02 1.86041D-04 -3.61229D-02
32 -1.60416D-01 4.04685D-02 -1.70034D-04 7.81881D-02 -3.93100D-01 -1.20767D-04 3.69340D-02 2.86988D-01 -2.48558D-05 -2.93737D-01
33 -6.99501D-04 5.55571D-04 -5.97373D-03 8.69902D-04 -7.48398D-04 4.62245D-03 -2.01913D-04 -2.87108D-04 1.16621D-02 -2.91764D-04
34 -3.85332D-02 1.62410D-01 7.10975D-05 -4.02942D-01 -6.47092D-01 -3.14816D-05 -8.38068D-02 3.38464D-01 3.61109D-05 -1.20455D-01
35 1.56596D-01 -5.41521D-03 -3.37707D-05 -1.76088D-01 -4.01450D-02 -1.27445D-04 4.86415D-01 -3.90898D-01 4.12729D-05 -7.45523D-01
36 3.05946D-05 -1.72443D-04 -1.94454D-03 -3.00869D-05 -1.24347D-04 4.86693D-01 4.44810D-04 -2.75216D-04 -9.04322D-02 -1.89584D-04
37 2.01330D-02 -1.00627D-02 2.96993D-04 -9.49528D-02 8.75165D-02 1.09113D-04 1.55029D-01 -5.75060D-03 2.03288D-04 -2.55751D-01
38 2.99541D-02 -1.75369D-02 5.91767D-05 -7.32077D-02 2.84310D-01 -4.37664D-05 3.45021D-03 -1.69932D-01 8.36780D-05 4.39277D-02
39 6.88387D-05 4.72982D-04 -3.99938D-03 -3.11444D-05 -3.00115D-04 -2.23490D-02 -1.29403D-04 -1.86969D-04 4.28245D-03 1.63537D-04
40 -6.13116D-02 1.16171D-02 -2.20958D-04 8.63912D-02 -9.55428D-02 -9.77405D-05 -8.22649D-02 5.55859D-02 -9.56911D-05 1.24664D-01
41 2.35803D-02 -1.67816D-02 3.00266D-06 -1.67264D-02 -2.61219D-02 -3.75906D-05 -1.72531D-02 5.94474D-02 1.38782D-06 3.69175D-02
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64 3.45782D-02 -2.22521D-04 -1.34598D-01 -1.69585D-01 -3.75701D-04 -4.92458D-02 5.80082D-02 3.44874D-05 4.19508D-02 -1.14627D-01
65 6.27410D-02 -4.10717D-04 -5.08044D-02 2.80377D-03 -4.39732D-04 2.56847D-03 -9.85795D-03 -1.48311D-04 7.00591D-02 5.87875D-02
66 -5.95550D-04 -5.25884D-02 -1.20494D-04 -1.80920D-04 1.52989D-03 9.51112D-04 1.08160D-03 3.92049D-03 -7.45531D-04 1.40662D-03
67 3.66713D-01 -6.20014D-04 -4.16426D+01 3.68213D+01 2.23177D-03 -4.26389D+00 7.64797D+00 5.85528D-05 -1.22592D+00 -3.17176D-01
68 1.09184D+00 -3.24059D-04 3.60686D+01 -6.91301D+01 -9.54247D-04 -6.83900D-01 1.34589D+00 3.61636D-04 -9.80524D-02 -5.55367D-02
69 -1.49346D-04 -1.04099D+00 2.18636D-03 -6.81701D-04 -8.63095D+00 5.11863D-04 -2.07469D-03 2.72391D-01 1.38689D-03 -4.13370D-04
70 -3.68432D-01 -3.17348D-04 -2.99012D+00 -9.55154D+00 7.10588D-04 -2.77035D+01 -2.59177D+01 4.67645D-03 1.78473D+00 4.16222D+00
71 -1.15679D-01 -3.14759D-04 -7.60096D-01 -7.46572D-01 -2.34128D-04 -2.52811D+01 -7.86000D+01 7.97198D-03 -4.67529D+00 -6.80482D+00
72 1.41545D-04 -1.35025D-01 5.21988D-04 1.52868D-03 8.10856D-01 3.97927D-03 7.20148D-03 -8.64201D+00 2.26603D-03 -1.11325D-03
73 1.57736D-01 -4.51252D-04 -6.07799D-01 -3.28434D-01 -8.41238D-04 5.14902D-01 -5.35390D-01 -2.68252D-04 -5.19584D+00 -1.47277D+01
74 6.43226D-02 -1.17364D-04 9.39908D-02 -8.31671D-01 -1.89383D-03 1.73223D+00 1.80018D+00 -8.69861D-04 -1.79554D+00 -3.77298D+00
75 1.52500D-04 1.15550D-02 1.64834D-03 -1.31909D-04 -3.03771D-01 -2.54604D-03 3.47667D-03 1.78375D-02 -3.14398D-03 4.64455D-03
51 52 53 54 55 56 57 58 59 60
----- ----- ----- ----- -----
51 1.04198D+01
52 1.58054D-03 2.31552D+01
53 2.53368D-03 5.02176D+00 3.82352D+01
54 -1.89345D+00 -7.33447D-03 -2.79269D-02 1.14998D+00
55 7.71185D-04 -2.58895D-02 -4.21036D-02 -9.33846D-05 8.82364D+01
56 -8.37796D-04 -2.28698D-01 -1.84460D-01 2.86116D-04 -1.14898D+02 4.84272D+02
57 -1.01813D-03 -4.36034D-04 1.22595D-04 -5.30623D-02 -4.02238D-02 2.36618D-01 5.30697D+00
58 4.05562D-04 -1.02721D-02 -9.15851D-02 8.61980D-05 -3.15844D-01 3.75552D-01 3.28308D-04 1.17139D+02
59 -2.36191D-04 -1.56892D-01 -3.46054D-02 1.06632D-05 -2.23133D+00 1.84450D-01 1.65197D-03 -1.16595D+02 2.87125D+02
60 2.52366D-02 -7.26018D-04 -1.30976D-03 -1.23710D-02 -1.17118D-03 -4.51323D-04 9.43502D-01 5.99915D-03 -5.52444D-03 1.87386D+01
61 2.73773D-04 -8.68305D-02 -3.90228D-02 -7.29367D-05 4.19951D-01 -2.81072D-01 9.05535D-04 7.31407D-01 1.14765D+00 8.42336D-04
62 -2.67939D-05 -1.01078D-01 1.54577D-02 -9.41183D-05 5.11411D-01 6.17975D-02 4.15543D-04 -8.63573D-01 1.84188D+00 2.71235D-04
63 2.87422D-02 -4.93935D-05 3.23873D-04 -1.87179D-04 4.13505D-05 5.17458D-05 -2.29402D-02 1.21585D-03 -4.03444D-03 -3.32477D+00
64 8.45334D-04 8.83832D-02 1.85894D-02 -1.05343D-04 1.23648D+00 -9.28871D-01 1.68627D-03 3.88281D-01 -1.73159D+00 -8.06214D-04
65 -4.04777D-04 -2.90592D-02 -3.14702D-04 -1.47243D-04 -1.82574D-01 -4.87183D-02 -1.24133D-03 1.38835D+00 4.15462D-03 3.98509D-05
66 3.86365D-03 5.86306D-04 -9.08258D-06 4.81203D-03 1.66952D-03 -4.33869D-04 1.79073D-01 -9.73367D-04 -9.83672D-04 8.54301D-01
67 5.69702D-04 -4.35999D-01 3.62952D-01 -5.58563D-04 -1.51706D-01 9.41662D-02 -4.23332D-04 -2.19403D-01 3.02404D-01 3.69305D-04
68 -3.71595D-04 -2.47383D-01 -1.44692D-01 3.93916D-04 1.57956D-01 -2.85508D-01 -1.17996D-03 2.05805D-01 -2.64924D-01 -3.86701D-04
69 1.48504D+00 -1.19900D-03 -1.22698D-03 2.92686D-01 1.68974D-03 -1.11657D-03 1.24171D-02 -8.82326D-04 5.62836D-03 1.75043D-02
70 1.87988D-04 1.26856D+00 5.88729D-01 -1.18593D-03 1.19969D-01 -1.95494D-01 -2.51734D-04 4.41412D-02 -8.01337D-02 1.44646D-04
71 8.91234D-04 -2.91636D-02 3.90235D-01 4.99264D-04 1.51550D-01 -2.54449D-01 -7.39311D-04 1.65532D-01 -2.50852D-01 -2.90493D-04
72 1.29904D+00 -7.55508D-04 -7.07737D-05 -1.12455D+00 -8.39251D-04 2.90739D-03 1.21499D-02 8.70392D-04 -4.47813D-03 -2.13322D-02
73 1.08702D-02 -1.16338D+01 -7.59146D+00 6.21797D-03 3.56914D-01 -2.70663D-01 1.29781D-04 1.26392D-01 -3.48114D-01 -1.67767D-04
74 2.59646D-03 -2.03586D+01 -1.23947D+02 9.98998D-02 6.07275D-01 -4.10326D-01 1.50580D-04 2.57869D-01 -4.57500D-01 -6.45974D-04
75 -5.38253D-01 2.03209D-02 1.00332D-01 -6.42962D-01 1.82861D-03 -2.23714D-03 1.22480D-01 7.76815D-04 -4.26789D-04 1.99451D-02
61 62 63 64 65 66 67 68 69 70
----- ----- ----- ----- -----
61 1.42938D+02
62 1.33672D+02 2.66426D+02
63 1.77440D-02 3.31551D-02 2.45755D+01
64 8.89461D-01 3.93878D-01 -5.51375D-04 3.58043D+02
65 -6.12185D-01 1.15329D+00 5.57772D-04 -2.52370D+01 5.68877D+01
66 -6.79222D-04 -2.78034D-03 -4.55330D+00 1.55604D-02 3.54859D-03 2.26220D+01
67 1.08320D-01 2.91184D-01 4.32432D-04 -4.18147D-01 1.30782D-01 5.22954D-04 1.52566D+02
68 -1.20477D-01 -3.49372D-01 -2.88928D-04 3.64878D-01 -5.51728D-02 -1.06774D-04 -1.39965D+02 2.52108D+02
69 -1.52837D-04 2.44001D-03 1.73030D-02 -3.55872D-04 -9.99230D-04 -2.21740D-02 -8.80697D-03 6.96498D-04 2.08556D+01
70 2.23737D-02 8.15068D-02 2.21532D-05 5.35493D-01 -9.27102D-03 -9.65490D-05 8.87830D-01 1.12202D+00 -4.98879D-04 1.00815D+02
71 -5.72744D-02 -1.83053D-01 -2.28342D-04 5.29856D-01 -9.07380D-02 -8.56781D-05 -1.48468D+00 2.71261D+00 1.46846D-04 1.00882D+02
72 4.59219D-03 3.56313D-03 1.87863D-03 4.37762D-04 4.63566D-04 2.17023D-02 -1.88425D-03 -1.13119D-03 -3.90451D+00 -1.90146D-02
73 -6.32214D-02 -1.12700D-01 3.68159D-05 5.43048D-01 -1.04253D-01 -6.27873D-05 6.06859D-01 -3.62035D-01 2.05518D-04 2.01819D-01
74 -5.78025D-03 -1.07876D-01 -6.80004D-04 7.46004D-01 -1.50364D-01 -5.54395D-04 8.80380D-01 -7.49567D-01 3.44123D-04 -8.60275D-01
75 -1.22649D-03 -3.27134D-03 1.02401D-02 1.59690D-03 1.12874D-03 1.85200D-02 3.50930D-03 -2.23110D-03 -1.35708D-01 2.13104D-03
71 72 73 74 75
----- ----- ----- ----- -----
71 2.94520D+02
72 -3.21810D-02 2.07897D+01
73 2.66771D+00 2.22276D-03 7.09594D+01
74 -7.92558D-01 2.71766D-03 8.00121D+01 5.04666D+02
75 -3.30159D-03 7.51337D-01 -6.64596D-02 -4.04285D-01 2.52972D+00
center of mass
--------------
x = 0.00019894 y = -0.02381622 z = 0.00004585
moments of inertia (a.u.)
------------------
4983.057851262342 441.994296487606 0.161050848824
441.994296487606 2498.321596583021 0.217955721515
0.161050848824 0.217955721515 7481.379332690984
Rotational Constants
--------------------
A= 0.024855 cm-1 ( 0.035760 K)
B= 0.011899 cm-1 ( 0.017119 K)
C= 0.008047 cm-1 ( 0.011577 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 108.119 kcal/mol ( 0.172299 au)
Thermal correction to Energy = 116.807 kcal/mol ( 0.186144 au)
Thermal correction to Enthalpy = 117.399 kcal/mol ( 0.187087 au)
Total Entropy = 116.820 cal/mol-K
- Translational = 42.346 cal/mol-K (mol. weight = 243.0293)
- Rotational = 32.868 cal/mol-K (symmetry # = 1)
- Vibrational = 41.606 cal/mol-K
Cv (constant volume heat capacity) = 55.288 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 49.329 cal/mol-K
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Projected Frequencies expressed in cm-1)
1 2 3 4 5 6
P.Frequency -0.00 -0.00 -0.00 0.00 0.00 0.00
1 0.02288 0.01542 0.08332 0.00001 -0.00001 0.00000
2 0.00685 0.08042 0.02178 -0.00001 -0.00000 0.00001
3 -0.00000 0.00000 -0.00000 -0.08108 0.05742 0.08202
4 0.02378 0.01438 0.08178 0.00000 -0.00000 0.00000
5 0.01987 0.06549 -0.00042 -0.00000 -0.00000 0.00000
6 -0.00000 0.00000 -0.00000 -0.04044 0.02627 0.08876
7 0.01269 0.02710 0.10069 -0.00000 0.00000 0.00000
8 0.02720 0.05708 -0.01293 -0.00000 -0.00000 0.00000
9 -0.00000 0.00000 -0.00000 -0.03204 -0.00931 0.11572
10 0.01342 0.02627 0.09945 -0.00001 0.00000 0.00000
11 0.04053 0.04179 -0.03567 0.00000 0.00000 -0.00000
12 0.00000 -0.00000 -0.00000 0.00932 -0.04152 0.12302
13 0.02510 0.01287 0.07953 -0.00000 0.00000 0.00000
14 0.04658 0.03485 -0.04599 0.00000 -0.00000 -0.00000
15 0.00000 -0.00000 0.00000 0.04228 -0.03849 0.10365
16 0.03626 0.00007 0.06048 0.00000 -0.00000 0.00000
17 0.03915 0.04337 -0.03331 -0.00000 -0.00000 0.00000
18 0.00000 -0.00000 -0.00000 0.03366 -0.00253 0.07647
19 0.03599 0.00037 0.06094 0.00000 -0.00000 0.00000
20 0.02570 0.05880 -0.01038 -0.00000 -0.00000 0.00000
21 -0.00000 0.00000 -0.00000 -0.00748 0.03068 0.06819
22 0.04825 -0.01369 0.04003 -0.00000 0.00000 -0.00000
23 0.01845 0.06711 0.00199 -0.00000 0.00000 -0.00000
24 -0.00000 0.00000 -0.00000 -0.01417 0.06788 0.03894
25 0.04840 -0.01385 0.03979 -0.00000 0.00000 -0.00000
26 0.00675 0.08054 0.02195 -0.00000 0.00000 -0.00000
27 -0.00000 0.00000 -0.00000 -0.04951 0.09737 0.03098
28 0.05993 -0.02708 0.02012 -0.00000 0.00000 -0.00000
29 0.02639 0.05801 -0.01155 0.00000 0.00000 -0.00000
30 -0.00000 0.00000 -0.00000 0.02451 0.06619 0.02083
31 0.05891 -0.02591 0.02185 0.00000 -0.00000 0.00000
32 0.03982 0.04260 -0.03446 -0.00000 -0.00000 0.00000
33 0.00000 -0.00000 0.00000 0.06400 0.03101 0.03167
34 0.04718 -0.01246 0.04187 0.00001 -0.00001 0.00000
35 0.04576 0.03579 -0.04459 -0.00000 -0.00000 0.00000
36 0.00000 -0.00000 0.00000 0.06736 -0.00209 0.05901
37 0.06945 -0.03800 0.00387 0.00001 -0.00000 0.00000
38 0.04880 0.03230 -0.04978 0.00000 -0.00000 0.00000
39 0.00000 -0.00000 0.00000 0.10441 0.02495 0.01651
40 0.06789 -0.03622 0.00653 0.00001 -0.00001 0.00000
41 0.06079 0.01855 -0.07023 -0.00000 -0.00001 0.00001
42 0.00000 -0.00000 0.00000 0.13886 -0.00745 0.02749
43 0.08153 -0.05186 -0.01673 0.00000 0.00000 -0.00000
44 0.04250 0.03953 -0.03903 0.00000 0.00000 -0.00000
45 0.00000 -0.00000 0.00000 0.10039 0.05950 -0.01176
46 0.08280 -0.05332 -0.01890 -0.00000 0.00001 -0.00000
47 0.02926 0.05472 -0.01644 0.00000 0.00000 -0.00001
48 -0.00000 -0.00000 0.00000 0.06178 0.09460 -0.02298
49 0.07237 -0.04136 -0.00111 -0.00001 0.00001 -0.00000
50 0.02110 0.06408 -0.00252 0.00000 0.00001 -0.00001
51 -0.00000 0.00000 -0.00000 0.02399 0.09879 -0.00750
52 0.07413 -0.04337 -0.00411 -0.00001 0.00001 -0.00000
53 0.00793 0.07919 0.01994 0.00000 0.00001 -0.00001
54 -0.00000 0.00000 -0.00000 -0.01379 0.13446 -0.01966
55 0.01394 0.02568 0.09857 -0.00001 0.00000 0.00000
56 0.00470 0.08289 0.02546 -0.00000 0.00000 -0.00000
57 -0.00000 0.00000 -0.00000 -0.09879 0.04891 0.09847
58 0.00348 0.03767 0.11640 -0.00000 0.00000 0.00000
59 0.02245 0.06253 -0.00483 -0.00000 -0.00000 0.00000
60 -0.00000 0.00000 -0.00000 -0.05796 -0.01176 0.13100
61 0.00471 0.03626 0.11431 -0.00001 0.00001 -0.00000
62 0.04611 0.03539 -0.04518 0.00000 0.00000 -0.00000
63 0.00000 -0.00000 -0.00000 0.01536 -0.06902 0.14408
64 0.02604 0.01179 0.07792 -0.00000 0.00000 0.00000
65 0.05686 0.02306 -0.06352 0.00000 -0.00000 -0.00000
66 0.00000 -0.00000 0.00000 0.07464 -0.06272 0.10851
67 0.08995 -0.06152 -0.03110 0.00000 -0.00000 -0.00000
68 0.04852 0.03263 -0.04929 0.00000 -0.00000 -0.00000
69 0.00000 -0.00000 0.00000 0.12916 0.05755 -0.02463
70 0.09233 -0.06425 -0.03515 -0.00001 0.00001 -0.00000
71 0.02509 0.05950 -0.00933 0.00000 0.00001 -0.00001
72 -0.00000 0.00000 0.00000 0.06103 0.11984 -0.04474
73 0.08321 -0.05379 -0.01960 -0.00003 0.00003 -0.00001
74 0.00655 0.08077 0.02229 0.00001 0.00002 -0.00002
75 -0.00000 0.00000 -0.00000 -0.00662 0.15204 -0.03870
7 8 9 10 11 12
P.Frequency 33.11 59.98 107.37 125.94 181.90 222.92
1 0.00001 -0.00001 -0.00000 -0.00001 0.02875 0.00001
2 -0.00001 0.00005 -0.00002 0.00008 0.08709 0.00012
3 -0.07046 -0.13376 0.04408 -0.03749 0.00002 -0.08322
4 -0.00001 -0.00001 -0.00000 -0.00000 0.02287 -0.00002
5 0.00001 0.00003 0.00000 0.00004 0.02824 0.00007
6 -0.03592 -0.04345 0.00297 -0.00603 -0.00002 0.03500
7 -0.00001 -0.00000 -0.00001 0.00002 0.06374 -0.00001
8 0.00000 0.00002 0.00002 0.00001 0.00362 0.00005
9 -0.05916 0.00959 -0.06682 0.05313 -0.00007 0.13644
10 -0.00001 -0.00001 -0.00000 0.00002 0.06296 -0.00000
11 0.00002 -0.00000 0.00005 -0.00002 -0.02721 0.00005
12 -0.03433 0.08401 -0.07723 0.05176 -0.00003 -0.00122
13 0.00001 -0.00001 0.00000 0.00000 0.01774 -0.00001
14 0.00002 -0.00001 0.00004 -0.00002 -0.04668 0.00004
15 0.00651 0.09292 -0.00821 -0.01390 0.00000 -0.14140
16 0.00000 -0.00001 0.00001 -0.00002 -0.02820 -0.00003
17 0.00001 0.00000 0.00002 -0.00001 -0.01579 0.00003
18 0.02442 0.03673 0.04773 -0.05120 0.00001 -0.03484
19 -0.00001 -0.00002 0.00001 -0.00002 -0.02807 -0.00004
20 0.00001 0.00002 0.00001 0.00001 0.00078 0.00005
21 0.01465 -0.01068 0.03787 -0.03587 0.00001 0.01821
22 -0.00001 -0.00000 0.00000 -0.00002 -0.04550 -0.00002
23 0.00002 0.00000 0.00000 -0.00000 -0.00555 0.00000
24 0.07510 -0.00345 0.00691 -0.01168 0.00002 0.02698
25 -0.00000 -0.00000 -0.00001 -0.00001 -0.04497 -0.00002
26 0.00003 0.00000 0.00000 0.00001 0.00254 -0.00005
27 0.17882 -0.01765 -0.09111 0.04034 -0.00002 -0.02921
28 -0.00000 0.00001 0.00001 -0.00002 -0.04552 0.00002
29 0.00001 -0.00001 0.00000 -0.00003 -0.01869 -0.00000
30 0.01556 0.02243 0.04554 -0.03212 0.00003 0.08246
31 0.00001 0.00001 0.00002 -0.00002 -0.04735 0.00002
32 -0.00000 -0.00001 0.00000 -0.00001 -0.00327 -0.00001
33 0.01997 -0.00192 0.05405 -0.04998 0.00006 0.07940
34 0.00001 -0.00000 0.00002 -0.00003 -0.04716 -0.00001
35 0.00000 0.00001 0.00001 -0.00001 -0.01683 0.00001
36 0.05636 0.02637 0.09114 -0.08318 0.00006 0.01830
37 0.00001 0.00001 0.00001 0.00001 -0.00599 0.00002
38 -0.00002 -0.00002 -0.00002 0.00000 0.03347 -0.00005
39 -0.00221 -0.05208 -0.00180 0.01764 0.00001 0.02493
40 0.00001 -0.00000 0.00001 0.00003 -0.01632 0.00002
41 -0.00002 -0.00003 -0.00003 0.00004 0.11386 -0.00012
42 0.01513 -0.10310 0.02882 0.14429 -0.00006 -0.02236
43 0.00000 0.00000 -0.00003 0.00001 0.04311 0.00001
44 -0.00002 -0.00002 -0.00003 -0.00001 0.01236 -0.00005
45 -0.04767 -0.03443 -0.11236 -0.07259 0.00003 -0.01685
46 -0.00000 0.00001 -0.00002 0.00001 0.04308 0.00002
47 -0.00001 -0.00001 -0.00003 -0.00003 -0.01590 -0.00003
48 -0.06306 0.01669 -0.09493 -0.07076 0.00001 -0.01626
49 0.00000 0.00001 -0.00000 0.00001 0.00241 0.00003
50 -0.00001 -0.00001 -0.00001 -0.00004 -0.04467 -0.00002
51 -0.03141 0.04380 0.00499 -0.00882 -0.00002 0.03192
52 -0.00000 0.00002 0.00001 0.00003 0.01039 0.00003
53 -0.00002 -0.00001 -0.00001 -0.00004 -0.10341 -0.00007
54 -0.05760 0.09688 0.08001 0.10138 -0.00004 -0.02381
55 -0.00000 -0.00003 0.00000 0.00001 0.06774 0.00001
56 0.00001 0.00005 -0.00000 0.00007 0.09608 0.00012
57 -0.12025 -0.14272 0.02188 -0.01046 0.00023 -0.08439
58 0.00000 0.00002 -0.00003 0.00004 0.08922 -0.00001
59 0.00001 0.00004 0.00001 0.00003 0.01663 0.00006
60 -0.09625 -0.01006 -0.10579 0.09208 -0.00014 0.22364
61 -0.00001 -0.00000 -0.00001 0.00004 0.08784 0.00002
62 0.00002 -0.00001 0.00007 -0.00003 -0.04357 0.00003
63 -0.05061 0.12706 -0.13483 0.09893 -0.00005 -0.00756
64 0.00001 -0.00002 0.00000 -0.00000 0.01317 -0.00001
65 0.00002 -0.00002 0.00004 -0.00004 -0.09710 0.00004
66 0.02090 0.13638 -0.01080 -0.01787 0.00002 -0.25293
67 -0.00001 -0.00001 -0.00005 0.00001 0.06359 0.00000
68 -0.00003 -0.00003 -0.00005 -0.00001 0.02658 -0.00006
69 -0.07073 -0.05913 -0.19473 -0.09262 0.00003 -0.08426
70 -0.00001 0.00001 -0.00004 0.00002 0.07077 -0.00000
71 -0.00001 -0.00001 -0.00003 -0.00004 -0.02866 -0.00004
72 -0.10026 0.03411 -0.15189 -0.09112 -0.00001 -0.07162
73 -0.00001 0.00006 0.00005 0.00010 0.04941 0.00002
74 -0.00007 -0.00002 -0.00003 -0.00002 -0.10908 -0.00018
75 -0.12340 0.09053 0.06919 0.14066 0.00013 -0.17215
13 14 15 16 17 18
P.Frequency 252.60 270.03 275.81 287.43 315.01 349.58
1 -0.00006 -0.02317 -0.00003 -0.00005 0.02109 0.00010
2 0.00028 0.12823 0.00049 0.00041 -0.07031 -0.00005
3 -0.04656 0.00045 -0.03491 -0.01335 0.00003 0.00094
4 -0.00008 -0.02462 -0.00008 -0.00008 0.02376 0.00009
5 0.00014 0.06356 0.00022 0.00014 0.00448 0.00005
6 0.05630 -0.00045 0.05864 0.02504 0.00002 0.00041
7 -0.00004 -0.00826 0.00000 -0.00001 -0.01874 0.00007
8 0.00014 0.05649 0.00018 0.00009 0.03428 0.00010
9 0.02132 -0.00025 -0.02459 0.05924 0.00006 -0.01795
10 -0.00003 -0.00932 -0.00001 -0.00001 -0.01692 0.00007
11 0.00015 0.04290 0.00016 0.00006 0.06128 0.00014
12 -0.03326 0.00027 -0.02958 -0.03474 -0.00001 0.01148
13 -0.00005 -0.02930 -0.00009 -0.00009 0.01919 0.00001
14 0.00013 0.03074 0.00010 0.00001 0.07098 0.00010
15 -0.01966 0.00017 0.02871 -0.05165 -0.00002 0.01086
16 -0.00005 -0.03200 -0.00015 -0.00013 0.04913 -0.00000
17 0.00009 0.02534 0.00010 0.00002 0.03883 0.00008
18 0.05422 -0.00043 0.06166 0.03115 0.00000 -0.01190
19 -0.00006 -0.03912 -0.00017 -0.00015 0.05448 -0.00000
20 0.00010 0.03699 0.00013 0.00006 0.02309 0.00002
21 0.11495 -0.00082 0.14108 -0.00133 -0.00005 0.01501
22 -0.00001 -0.00414 -0.00002 -0.00002 0.02191 0.00001
23 0.00000 -0.00146 -0.00003 -0.00005 0.03216 -0.00009
24 0.02662 -0.00013 0.04115 -0.04920 -0.00009 0.00483
25 -0.00001 -0.00217 -0.00001 -0.00001 0.02250 0.00003
26 0.00007 -0.03013 -0.00024 -0.00019 0.09886 -0.00040
27 -0.01151 0.00011 -0.03393 0.02259 0.00001 0.00307
28 0.00002 0.01749 0.00006 0.00004 -0.03380 0.00000
29 -0.00008 -0.01458 -0.00005 -0.00006 -0.01202 -0.00002
30 -0.03921 0.00035 0.00155 -0.13949 -0.00013 -0.01450
31 0.00007 0.02666 0.00007 0.00006 -0.02540 0.00001
32 -0.00003 -0.01485 -0.00006 -0.00005 0.00569 0.00007
33 -0.03152 0.00032 -0.05212 -0.06229 -0.00007 0.08658
34 -0.00002 -0.01415 -0.00010 -0.00005 0.01099 -0.00001
35 0.00007 0.02171 0.00009 0.00004 0.01072 0.00008
36 -0.01734 0.00009 -0.09772 0.12519 0.00006 -0.04909
37 0.00007 0.02215 0.00007 0.00008 -0.03277 -0.00001
38 -0.00012 -0.04609 -0.00015 -0.00009 -0.00491 0.00007
39 -0.00493 0.00012 -0.02170 -0.03061 -0.00002 0.09244
40 0.00008 0.03482 0.00014 0.00014 -0.03402 -0.00001
41 -0.00035 -0.13652 -0.00047 -0.00030 -0.02216 -0.00006
42 -0.00390 -0.00008 0.03068 0.00468 0.00001 -0.06611
43 0.00002 0.00600 0.00002 0.00004 -0.01468 -0.00007
44 -0.00012 -0.04152 -0.00013 -0.00006 -0.01509 0.00009
45 0.03314 -0.00005 -0.01317 0.02480 0.00002 0.12322
46 0.00004 0.01361 0.00005 0.00004 -0.00580 -0.00010
47 -0.00016 -0.03309 -0.00006 -0.00002 -0.02675 0.00004
48 -0.01633 -0.00004 0.02447 0.02600 0.00008 -0.12196
49 0.00006 0.02295 0.00006 0.00003 -0.02408 -0.00013
50 -0.00013 -0.02307 -0.00005 -0.00003 -0.03697 -0.00000
51 -0.03966 0.00027 0.00988 -0.08012 -0.00004 -0.11678
52 0.00004 0.02906 0.00011 0.00009 -0.01638 -0.00009
53 -0.00021 -0.05264 -0.00015 0.00001 -0.14408 -0.00006
54 -0.03309 -0.00024 0.02161 0.07824 0.00011 0.07536
55 0.00006 0.02550 0.00018 0.00017 -0.03561 -0.00002
56 0.00040 0.13942 0.00062 0.00047 -0.08378 -0.00008
57 -0.22795 0.00110 -0.20004 -0.04898 -0.00026 -0.00855
58 -0.00004 0.00076 0.00005 0.00003 -0.04953 0.00001
59 0.00014 0.06234 0.00020 0.00012 0.01865 0.00007
60 -0.01764 0.00007 -0.11225 0.09354 0.00010 -0.03270
61 -0.00002 0.00652 0.00005 0.00005 -0.03605 0.00010
62 0.00016 0.03380 0.00013 0.00003 0.07466 0.00012
63 -0.10151 0.00086 -0.09952 -0.08685 -0.00004 0.03073
64 -0.00005 -0.02973 -0.00009 -0.00009 0.02366 0.00001
65 0.00012 0.02198 0.00005 -0.00003 0.11474 0.00006
66 -0.09131 0.00074 -0.01829 -0.10912 0.00000 0.02731
67 0.00003 0.00927 0.00004 0.00005 0.00298 -0.00007
68 -0.00010 -0.04056 -0.00013 -0.00006 -0.00383 0.00009
69 0.07535 -0.00040 0.01478 0.12552 0.00003 0.12652
70 0.00000 0.00091 0.00003 0.00005 0.00311 -0.00005
71 -0.00014 -0.02922 -0.00006 -0.00002 -0.03310 0.00000
72 -0.03238 -0.00046 0.07888 0.16219 0.00028 -0.18803
73 0.00014 0.05105 0.00016 0.00014 0.06915 0.00011
74 0.00039 -0.05584 -0.00062 -0.00023 -0.15644 -0.00025
75 0.72705 0.00079 -0.54061 -0.21406 -0.00083 -0.12195
19 20 21 22 23 24
P.Frequency 363.55 391.84 416.56 445.42 482.26 491.04
1 0.04610 -0.00010 -0.00981 0.05202 0.02023 0.00002
2 -0.02756 0.00013 0.06157 -0.08147 -0.05814 -0.00008
3 -0.00016 -0.08183 -0.00000 0.00001 -0.00003 0.02130
4 0.04454 -0.00005 -0.00878 0.04760 0.02090 0.00004
5 0.02087 -0.00003 0.00448 0.03233 0.05362 -0.00000
6 0.00001 0.01958 -0.00001 0.00003 0.00004 -0.05756
7 0.03046 -0.00008 -0.02757 0.02509 0.01018 0.00003
8 0.04013 -0.00002 0.01732 0.05936 0.07347 0.00002
9 0.00003 -0.00059 0.00001 0.00003 -0.00000 -0.05626
10 0.03223 -0.00009 -0.03141 0.02785 0.01640 0.00002
11 0.05406 -0.00006 0.04057 0.04420 0.03023 0.00004
12 -0.00001 -0.00960 -0.00003 -0.00003 -0.00001 0.08929
13 0.01508 -0.00006 -0.00133 -0.01735 -0.02303 0.00002
14 0.04435 -0.00005 0.04667 0.01844 0.00448 0.00005
15 -0.00004 -0.00365 0.00002 0.00004 0.00000 -0.07687
16 0.00874 0.00001 0.02706 -0.02207 -0.03267 -0.00001
17 0.03575 -0.00005 0.01519 0.00836 0.00112 0.00003
18 0.00003 0.02029 0.00000 0.00002 0.00000 -0.04038
19 0.00525 0.00001 0.02663 -0.01951 -0.01056 0.00000
20 0.00751 -0.00002 0.00464 0.00739 0.03134 -0.00001
21 0.00002 0.03982 -0.00002 -0.00003 0.00002 0.04094
22 0.01003 0.00001 0.06261 -0.08389 0.00158 -0.00003
23 -0.04081 0.00008 -0.03136 0.00288 0.00477 -0.00002
24 0.00003 0.02100 0.00001 -0.00005 -0.00006 0.09444
25 0.01445 -0.00001 0.06888 -0.08820 0.00366 -0.00004
26 -0.19112 0.00034 -0.00861 -0.00139 0.01797 0.00006
27 0.00002 -0.00430 0.00001 0.00002 0.00002 -0.03615
28 0.00712 0.00001 0.02058 -0.01539 -0.01602 -0.00004
29 -0.00289 0.00003 -0.06092 0.01062 -0.04868 -0.00007
30 0.00003 -0.00133 0.00002 -0.00005 -0.00008 0.07567
31 -0.00103 0.00001 -0.01264 -0.02383 -0.00008 -0.00004
32 0.02731 -0.00003 -0.03270 0.01097 -0.05767 -0.00003
33 -0.00021 -0.01869 -0.00002 -0.00001 0.00012 -0.11093
34 0.00457 0.00002 -0.00029 -0.01729 -0.06807 -0.00005
35 0.03433 -0.00004 -0.01617 0.01006 -0.01936 0.00002
36 0.00011 -0.00393 -0.00001 -0.00001 -0.00004 0.05447
37 -0.02621 -0.00001 -0.03809 -0.04320 0.09927 0.00005
38 0.02779 -0.00006 -0.03650 -0.02141 -0.01871 0.00002
39 -0.00022 -0.00934 0.00001 0.00001 0.00005 -0.07800
40 -0.02623 -0.00000 -0.06146 -0.04695 0.10609 0.00008
41 0.00987 -0.00012 0.09900 -0.02400 0.01789 -0.00002
42 0.00014 0.00398 -0.00002 0.00000 -0.00002 0.02255
43 -0.04275 0.00005 -0.00017 0.02394 0.04222 0.00006
44 0.03243 -0.00008 -0.07735 -0.05396 -0.00402 0.00004
45 -0.00024 0.00945 0.00007 0.00002 -0.00012 0.06239
46 -0.03793 0.00006 -0.01195 0.03430 0.00871 0.00003
47 0.01596 -0.00006 -0.10145 -0.05846 -0.01272 -0.00004
48 0.00024 -0.00357 -0.00004 -0.00001 0.00013 -0.05345
49 -0.04029 0.00011 0.01546 0.07725 -0.05852 -0.00004
50 0.00884 -0.00001 -0.07085 -0.01923 -0.04461 -0.00007
51 0.00020 -0.01113 0.00001 0.00002 -0.00001 -0.01301
52 -0.04240 0.00014 -0.00196 0.08898 -0.09618 -0.00007
53 -0.03360 -0.00000 0.06639 0.06705 0.03542 0.00006
54 -0.00017 -0.00015 0.00001 0.00000 -0.00001 0.00676
55 -0.00843 -0.00025 0.04517 -0.06142 -0.08912 -0.00002
56 -0.04212 -0.00039 0.07458 -0.10945 -0.08469 -0.00007
57 0.00158 0.90517 -0.00002 -0.00012 0.00044 -0.02819
58 0.00977 -0.00007 -0.04733 0.00947 0.01709 -0.00000
59 0.02933 -0.00003 0.00817 0.05060 0.07667 -0.00000
60 -0.00017 -0.12405 0.00007 0.00006 -0.00011 -0.00392
61 0.03534 -0.00008 -0.04665 0.05873 0.05820 0.00003
62 0.05231 -0.00006 0.05115 0.02488 0.00448 0.00001
63 -0.00005 -0.06057 -0.00005 -0.00012 -0.00004 0.26326
64 0.01414 -0.00006 0.00316 -0.01937 -0.02455 0.00002
65 0.03082 0.00004 0.09005 -0.00862 -0.01611 0.00004
66 -0.00012 -0.04340 0.00007 0.00005 0.00001 -0.05573
67 -0.04028 0.00010 0.02321 0.06995 -0.00297 0.00011
68 0.03408 -0.00004 -0.06101 -0.02018 -0.03975 0.00007
69 -0.00023 0.03709 0.00003 0.00004 -0.00034 0.27399
70 -0.02499 0.00000 -0.02167 -0.00351 0.06232 0.00012
71 0.00983 -0.00003 -0.09606 -0.04101 -0.03690 -0.00008
72 0.00040 0.00562 -0.00013 -0.00001 0.00028 -0.04328
73 0.00790 0.00011 -0.12512 -0.00093 -0.17236 -0.00020
74 -0.04220 0.00003 0.08509 0.08178 0.04476 0.00005
75 0.00089 0.02683 -0.00027 -0.00011 0.00001 -0.02687
25 26 27 28 29 30
P.Frequency 495.46 508.46 535.85 592.30 595.77 633.01
1 0.06212 -0.00011 0.06236 -0.11126 -0.00002 -0.00002
2 0.05029 -0.00014 0.03126 -0.00416 -0.00000 -0.00002
3 -0.00003 -0.00727 0.00002 -0.00001 -0.00299 -0.03242
4 0.03873 -0.00008 0.04342 -0.05981 -0.00000 -0.00003
5 -0.08317 0.00021 0.00492 0.01863 -0.00001 0.00004
6 0.00004 0.01431 0.00001 -0.00002 0.03599 0.17598
7 -0.00511 0.00001 -0.04624 0.01914 0.00001 0.00004
8 -0.06227 0.00016 0.04829 -0.01323 0.00000 0.00002
9 0.00021 0.08117 -0.00004 0.00000 -0.04015 -0.00697
10 -0.02219 0.00007 -0.06949 0.04757 0.00002 0.00004
11 0.04767 -0.00008 0.02629 0.00074 -0.00001 -0.00003
12 -0.00026 -0.10125 0.00006 -0.00001 0.04702 -0.00946
13 -0.00719 0.00002 -0.07522 0.11663 0.00002 -0.00008
14 0.05518 -0.00013 0.00896 0.02903 0.00001 -0.00005
15 0.00023 0.07675 -0.00004 0.00001 -0.04078 0.02693
16 0.01815 -0.00006 0.03069 0.07686 0.00002 -0.00006
17 0.02314 -0.00007 -0.06648 0.02746 0.00000 -0.00000
18 0.00010 0.04766 -0.00003 0.00002 -0.00004 -0.16737
19 0.00842 -0.00003 0.01572 0.00933 0.00001 -0.00005
20 -0.08082 0.00020 -0.01907 0.02711 -0.00002 -0.00001
21 -0.00027 -0.08984 0.00005 0.00002 0.04148 -0.01777
22 -0.05754 0.00011 -0.04663 -0.07152 -0.00003 0.00000
23 -0.06485 0.00017 0.02342 0.01010 -0.00004 -0.00002
24 -0.00006 -0.01245 0.00002 -0.00003 -0.06801 0.00187
25 -0.06601 0.00013 -0.05359 -0.08263 -0.00003 0.00000
26 0.03091 -0.00009 -0.01708 -0.02396 0.00000 0.00005
27 0.00002 0.00203 -0.00001 0.00001 0.01599 -0.00474
28 -0.02435 0.00005 -0.00022 -0.01548 -0.00002 0.00007
29 -0.04612 0.00011 0.04320 0.01016 -0.00002 -0.00002
30 0.00021 0.08252 -0.00001 -0.00002 -0.08984 0.02238
31 0.00530 -0.00001 0.02387 0.01750 -0.00000 0.00009
32 0.03647 -0.00014 -0.04636 0.00216 0.00001 0.00006
33 -0.00016 -0.09732 -0.00001 0.00004 -0.06415 0.00336
34 0.03514 -0.00012 0.08724 0.08498 0.00003 0.00013
35 0.03683 -0.00011 -0.05877 0.00540 0.00001 0.00008
36 -0.00004 0.00057 -0.00001 -0.00003 0.02995 0.04249
37 0.01887 0.00005 0.03194 0.02607 0.00003 -0.00001
38 0.04794 -0.00012 -0.06263 -0.02999 0.00004 0.00001
39 -0.00007 -0.03635 -0.00002 -0.00002 0.07616 -0.02676
40 0.03405 0.00003 0.01774 0.02136 0.00002 -0.00001
41 -0.03547 0.00009 0.05994 0.02425 0.00000 0.00003
42 0.00001 0.00684 -0.00000 -0.00000 -0.02719 0.00658
43 0.00864 0.00001 0.00028 0.01748 -0.00000 -0.00005
44 0.05319 -0.00009 -0.05865 -0.04803 0.00004 -0.00001
45 0.00009 0.07555 0.00002 -0.00001 0.04289 0.00118
46 0.01172 -0.00005 -0.02009 -0.00184 -0.00001 -0.00005
47 -0.03708 0.00013 0.05398 -0.02452 -0.00001 -0.00008
48 -0.00013 -0.08428 -0.00002 0.00002 -0.04222 -0.00435
49 -0.02216 -0.00001 -0.01288 -0.01305 0.00001 -0.00000
50 -0.05437 0.00014 0.05364 -0.01535 0.00000 -0.00004
51 0.00015 0.06087 -0.00001 -0.00003 0.16272 -0.01126
52 -0.04499 0.00002 -0.00805 -0.03859 -0.00004 -0.00004
53 0.02997 -0.00010 -0.02673 0.00187 -0.00000 -0.00002
54 0.00000 -0.00156 0.00000 0.00002 -0.01326 0.00160
55 0.18507 -0.00045 0.08815 -0.12809 -0.00004 -0.00020
56 0.07921 -0.00021 0.03548 -0.00594 -0.00000 -0.00004
57 0.00013 -0.02357 -0.00005 0.00014 -0.00303 -0.08018
58 -0.08817 0.00020 -0.09299 0.07422 0.00002 0.00011
59 -0.10365 0.00025 0.02444 0.01841 0.00000 0.00005
60 0.00029 0.11209 -0.00012 0.00013 -0.13843 -0.35372
61 -0.06910 0.00021 -0.03348 -0.00624 0.00003 0.00012
62 0.07756 -0.00013 0.00408 0.03931 -0.00001 -0.00008
63 -0.00076 -0.28647 0.00011 0.00001 0.08936 -0.02024
64 -0.00609 0.00002 -0.06731 0.12082 0.00002 -0.00011
65 0.07034 -0.00017 0.08736 0.05125 0.00002 -0.00019
66 0.00018 0.04642 -0.00006 0.00001 -0.06169 0.27396
67 0.04716 -0.00013 -0.08408 -0.00492 -0.00004 -0.00001
68 0.07974 -0.00019 -0.12013 -0.06790 0.00002 0.00002
69 0.00030 0.19632 0.00014 0.00021 -0.18669 0.06753
70 0.07854 -0.00019 -0.07414 -0.00793 -0.00004 -0.00002
71 -0.06522 0.00017 0.07549 -0.02471 -0.00004 -0.00009
72 -0.00038 -0.22069 0.00006 0.00021 -0.40027 0.03804
73 -0.12798 0.00022 0.07287 -0.05695 -0.00014 -0.00003
74 0.04198 -0.00016 -0.03934 0.00392 -0.00003 -0.00001
75 -0.00020 -0.04016 0.00012 -0.00018 -0.06628 0.00597
31 32 33 34 35 36
P.Frequency 646.57 665.67 702.71 737.16 753.22 781.23
1 -0.01233 0.00616 0.00001 0.00001 -0.02667 -0.00012
2 -0.01251 -0.01956 -0.00000 -0.00001 0.00336 0.00001
3 0.00004 0.00002 -0.00591 0.01230 0.00000 -0.02125
4 -0.00130 -0.00109 0.00001 -0.00001 -0.00091 -0.00003
5 0.06314 -0.02898 -0.00000 0.00000 0.01374 -0.00004
6 -0.00016 -0.00012 -0.04459 -0.01975 0.00003 0.11503
7 -0.00108 0.04712 0.00001 -0.00001 -0.01001 0.00009
8 0.07743 -0.04910 -0.00002 -0.00003 0.04047 0.00003
9 0.00001 0.00003 0.01960 0.04555 0.00000 -0.09495
10 -0.00300 0.05467 0.00000 -0.00001 0.00043 0.00015
11 -0.04518 0.02991 0.00002 -0.00003 0.02068 0.00020
12 -0.00002 0.00003 -0.09073 0.04930 0.00003 -0.00306
13 -0.07253 -0.02901 -0.00001 0.00002 0.03188 -0.00010
14 -0.06963 0.00624 0.00001 -0.00002 0.01546 0.00004
15 -0.00001 -0.00004 0.03954 0.01498 0.00001 -0.04778
16 -0.02266 -0.08190 0.00000 -0.00001 0.03869 -0.00005
17 -0.05106 0.04611 0.00000 0.00002 -0.02262 -0.00006
18 0.00015 0.00009 -0.08762 0.00484 -0.00001 0.07969
19 -0.01584 -0.05790 -0.00000 -0.00002 0.02307 -0.00004
20 0.00905 -0.03103 0.00001 0.00002 -0.00739 -0.00012
21 0.00004 0.00000 0.05035 -0.05755 -0.00005 -0.04481
22 0.00155 0.00016 -0.00001 -0.00000 -0.01700 0.00002
23 -0.01119 -0.02701 0.00004 0.00005 -0.04174 -0.00011
24 0.00002 0.00001 0.10614 0.07510 0.00005 -0.07660
25 0.00566 -0.00292 -0.00002 -0.00001 -0.02520 0.00004
26 0.02439 0.04472 -0.00002 -0.00003 0.01155 0.00005
27 -0.00000 -0.00000 -0.02903 -0.01956 -0.00001 0.01863
28 0.03502 0.06054 -0.00002 -0.00001 -0.00076 0.00001
29 -0.02566 0.00133 0.00001 0.00005 -0.04507 -0.00002
30 0.00000 -0.00003 -0.04273 0.03806 0.00007 0.10499
31 0.05371 0.07591 -0.00002 -0.00004 0.00213 -0.00003
32 0.04888 0.02050 -0.00000 0.00006 -0.04520 -0.00003
33 -0.00004 -0.00002 -0.06079 -0.09659 -0.00008 -0.07193
34 0.12951 0.00071 0.00002 0.00005 -0.03025 0.00008
35 0.02337 0.08659 -0.00001 0.00005 -0.06277 -0.00006
36 -0.00005 -0.00002 0.02211 0.01254 0.00001 -0.00235
37 -0.02613 0.03519 0.00002 -0.00000 0.02733 -0.00003
38 0.05482 -0.04812 -0.00000 -0.00002 0.03789 -0.00002
39 0.00000 0.00002 0.07140 0.09598 0.00008 0.04816
40 -0.01772 0.02834 0.00001 -0.00003 0.06227 -0.00007
41 -0.00077 0.05964 -0.00000 -0.00002 0.02056 -0.00002
42 0.00001 -0.00001 -0.01735 -0.02020 -0.00003 -0.00919
43 -0.02935 -0.06526 0.00001 0.00009 -0.11793 0.00008
44 0.05524 -0.07361 -0.00001 -0.00010 0.09844 -0.00001
45 0.00001 0.00002 0.00404 -0.00163 -0.00001 -0.00156
46 -0.01396 -0.08252 0.00000 0.00007 -0.09484 0.00009
47 -0.07557 -0.02552 0.00001 -0.00001 -0.03036 0.00015
48 0.00001 0.00003 0.03560 0.06249 0.00009 0.03958
49 -0.00364 0.00321 0.00000 -0.00001 0.00864 -0.00003
50 -0.05429 0.01915 0.00000 -0.00000 -0.01416 0.00003
51 -0.00001 0.00000 -0.01007 -0.07853 -0.00009 -0.07676
52 -0.03197 0.01044 -0.00000 -0.00008 0.11106 -0.00002
53 -0.00817 -0.03025 -0.00001 0.00001 0.00023 0.00001
54 0.00001 0.00000 0.00070 0.00667 -0.00002 0.00685
55 -0.09053 0.00606 0.00002 0.00005 -0.03480 -0.00014
56 -0.03196 -0.01893 -0.00003 0.00004 0.00193 -0.00001
57 -0.00008 0.00012 0.05085 -0.05410 -0.00010 0.01422
58 0.05653 0.02147 -0.00001 0.00005 -0.00507 -0.00002
59 0.10550 -0.06237 -0.00001 -0.00001 0.04488 -0.00001
60 0.00044 0.00015 0.42494 -0.42110 -0.00022 0.31551
61 0.09751 0.04733 -0.00002 -0.00002 0.00396 0.00022
62 -0.10982 0.03278 0.00001 0.00002 0.02152 0.00012
63 -0.00011 -0.00001 0.12396 -0.25762 -0.00012 0.25689
64 -0.07425 -0.04184 -0.00003 0.00003 0.03890 -0.00011
65 -0.09871 -0.12102 -0.00005 -0.00001 0.07234 -0.00015
66 -0.00025 -0.00014 0.37766 -0.27176 -0.00015 0.08470
67 0.04663 -0.14184 -0.00007 0.00005 -0.14772 -0.00001
68 0.10894 -0.13021 -0.00006 -0.00013 0.07598 -0.00006
69 -0.00004 0.00005 -0.25568 -0.34352 -0.00025 -0.17962
70 0.05312 -0.15831 -0.00004 0.00003 -0.08222 0.00008
71 -0.10331 0.00620 0.00001 -0.00001 -0.03444 0.00014
72 0.00004 -0.00003 -0.12463 -0.09899 -0.00003 -0.03336
73 -0.06850 0.07573 0.00003 -0.00001 0.08063 0.00007
74 -0.00193 -0.03968 -0.00002 0.00000 0.00756 0.00000
75 -0.00024 -0.00010 -0.01189 0.00355 -0.00003 0.01490
37 38 39 40 41 42
P.Frequency 789.87 809.04 839.66 849.22 896.74 907.96
1 -0.08232 0.00004 -0.00000 0.00001 -0.00002 -0.02056
2 -0.00317 -0.00000 -0.00001 0.00000 -0.00000 -0.00198
3 0.00003 0.00009 -0.01654 -0.00715 -0.00015 -0.00000
4 -0.00807 -0.00001 -0.00001 -0.00004 -0.00000 -0.00307
5 -0.01331 -0.00000 -0.00001 0.00000 -0.00003 -0.03283
6 -0.00021 0.00023 0.07429 0.06394 0.00024 -0.00000
7 0.05525 -0.00003 0.00004 -0.00001 0.00007 0.04412
8 0.01485 -0.00002 -0.00002 -0.00000 -0.00013 -0.08537
9 0.00019 -0.00095 -0.10209 -0.00336 -0.00112 -0.00003
10 0.09270 -0.00004 0.00002 0.00001 0.00005 0.03879
11 0.13097 -0.00006 0.00004 0.00004 0.00011 0.07057
12 0.00000 0.00108 0.04493 -0.00642 0.00022 0.00011
13 -0.05983 0.00003 -0.00001 0.00002 -0.00014 -0.08239
14 0.03086 -0.00002 0.00001 0.00001 0.00002 0.00791
15 0.00008 -0.00076 0.08320 -0.07129 0.00210 -0.00008
16 -0.02032 0.00002 -0.00002 -0.00001 0.00000 -0.00400
17 -0.04018 0.00001 0.00001 -0.00003 -0.00006 -0.03227
18 -0.00012 0.00314 -0.04570 0.10902 -0.00246 0.00002
19 -0.02004 0.00000 -0.00002 -0.00002 0.00001 0.00556
20 -0.06845 0.00005 0.00000 0.00000 0.00007 0.03766
21 0.00008 -0.00204 -0.04736 -0.13195 0.00036 0.00002
22 0.01682 -0.00001 0.00002 0.00001 0.00003 0.01328
23 -0.07166 0.00006 0.00000 0.00002 0.00023 0.14588
24 0.00011 -0.00286 0.07644 0.15100 0.00218 -0.00005
25 0.02096 -0.00002 0.00001 -0.00001 0.00005 0.02362
26 0.02880 -0.00002 0.00000 -0.00000 -0.00007 -0.04048
27 -0.00002 0.00164 -0.01885 -0.03487 -0.00037 0.00001
28 -0.00257 -0.00002 -0.00000 -0.00000 -0.00009 -0.05507
29 -0.03011 0.00003 -0.00001 -0.00002 0.00011 0.07642
30 -0.00014 -0.01269 -0.04882 -0.09000 -0.00342 0.00002
31 -0.00905 -0.00001 0.00000 0.00002 -0.00007 -0.04502
32 -0.03632 0.00002 -0.00001 -0.00002 -0.00001 -0.00529
33 0.00014 0.06527 0.02015 0.03034 0.00434 -0.00001
34 0.03752 0.00000 0.00001 0.00002 0.00004 0.02550
35 -0.05616 0.00003 -0.00002 -0.00001 -0.00004 -0.02896
36 -0.00001 -0.00811 0.00848 -0.02523 -0.00211 -0.00000
37 -0.02238 -0.00002 -0.00001 -0.00000 0.00002 0.00957
38 -0.00674 -0.00000 -0.00001 0.00001 0.00004 0.02243
39 -0.00014 -0.15911 -0.00736 -0.00658 0.04304 -0.00005
40 -0.04105 0.00007 -0.00001 -0.00001 0.00005 0.04683
41 -0.01073 0.00001 0.00000 -0.00000 -0.00001 -0.00065
42 0.00004 0.04160 0.00152 0.00059 -0.01379 0.00001
43 0.02681 -0.00000 0.00000 -0.00001 -0.00003 -0.01228
44 0.02530 -0.00001 0.00000 0.00003 0.00001 0.01454
45 0.00003 0.08713 0.00102 -0.00190 -0.10827 0.00015
46 0.04177 -0.00002 0.00000 0.00000 -0.00002 -0.02713
47 0.08284 -0.00006 0.00001 -0.00000 -0.00014 -0.09654
48 -0.00001 0.08012 -0.00955 -0.01177 0.09961 -0.00016
49 -0.01130 0.00000 -0.00001 0.00001 0.00000 0.00848
50 0.01945 -0.00002 0.00000 -0.00000 -0.00004 -0.01756
51 0.00007 -0.04410 0.02203 0.03543 -0.02722 0.00006
52 -0.00042 -0.00000 -0.00000 -0.00001 0.00000 0.00973
53 0.00539 0.00001 -0.00001 -0.00000 0.00000 0.00067
54 -0.00001 0.01190 -0.00236 -0.00372 0.00845 -0.00001
55 -0.06857 0.00005 -0.00005 -0.00003 0.00000 0.03650
56 0.00215 0.00000 -0.00003 -0.00000 0.00001 0.01326
57 -0.00012 -0.00096 0.00424 -0.02193 0.00030 -0.00001
58 -0.00725 0.00001 -0.00005 0.00002 -0.00011 -0.03796
59 -0.01521 -0.00000 -0.00005 0.00001 -0.00024 -0.12804
60 -0.00061 0.00027 0.43229 -0.12039 0.00626 0.00007
61 0.13922 -0.00005 0.00001 0.00001 0.00011 0.02693
62 0.10204 -0.00004 0.00007 0.00002 0.00008 0.07464
63 -0.00038 -0.00068 -0.22928 0.18148 -0.00205 -0.00045
64 -0.06464 0.00004 0.00002 0.00001 -0.00014 -0.08999
65 -0.05997 0.00004 0.00007 -0.00004 -0.00001 -0.05847
66 -0.00014 -0.00493 -0.53152 0.23809 -0.01041 0.00033
67 0.00919 -0.00006 0.00001 0.00002 0.00020 0.06531
68 0.01615 -0.00004 0.00001 0.00005 0.00015 0.06772
69 -0.00004 -0.36218 0.02436 0.04906 0.60635 -0.00085
70 0.06107 -0.00013 0.00000 0.00003 -0.00010 -0.01475
71 0.07526 -0.00009 0.00002 -0.00001 -0.00019 -0.10096
72 -0.00027 -0.53443 0.01585 0.00717 -0.57521 0.00102
73 0.01725 0.00006 -0.00001 -0.00004 -0.00002 -0.03711
74 0.00238 -0.00002 -0.00001 -0.00000 -0.00001 0.00834
75 -0.00002 -0.01676 -0.00419 -0.00779 -0.01315 0.00004
43 44 45 46 47 48
P.Frequency 959.92 974.87 1027.75 1094.57 1106.33 1154.03
1 -0.00006 0.01798 -0.06159 0.06353 0.01439 0.01604
2 -0.00000 -0.00148 0.00782 0.00284 -0.00296 0.00364
3 0.00041 0.00001 -0.00001 0.00001 0.00001 0.00001
4 0.00001 -0.00853 0.03702 -0.04310 -0.01533 -0.01229
5 -0.00006 0.00415 -0.04194 0.03043 0.04916 0.01899
6 0.00772 0.00002 0.00001 -0.00002 -0.00001 -0.00001
7 0.00000 -0.00092 -0.02369 -0.05889 0.09912 0.01213
8 0.00005 -0.03243 0.08247 0.01577 -0.06087 0.00095
9 0.03345 0.00007 -0.00001 -0.00001 0.00001 0.00000
10 0.00005 0.00246 0.01794 0.00989 -0.04355 -0.00763
11 -0.00002 0.03474 0.01112 0.03828 -0.03998 0.00548
12 -0.11330 -0.00026 0.00002 0.00001 -0.00003 -0.00000
13 -0.00014 0.03363 -0.00509 0.10733 -0.05735 0.01974
14 -0.00007 0.01939 -0.02212 -0.01138 0.05745 0.01140
15 0.07817 0.00019 -0.00001 0.00001 0.00000 0.00001
16 0.00003 -0.00769 0.03958 -0.05337 0.00308 -0.01311
17 0.00002 -0.02404 -0.03512 -0.00867 -0.00463 -0.02410
18 -0.00809 -0.00004 0.00000 -0.00002 0.00002 -0.00000
19 0.00009 -0.03040 0.06253 -0.10273 -0.02422 -0.04116
20 -0.00005 0.02705 -0.07864 -0.02897 0.01074 -0.04069
21 -0.00883 -0.00000 -0.00001 0.00002 -0.00001 0.00001
22 0.00006 -0.02255 -0.00123 0.02002 0.00274 0.01022
23 -0.00000 0.04252 -0.03318 -0.03591 -0.06303 -0.02670
24 0.00448 -0.00002 0.00004 -0.00002 0.00000 -0.00000
25 0.00011 -0.04014 -0.00045 0.03611 0.00660 0.02462
26 -0.00004 0.00812 0.00234 0.01083 0.01216 0.00455
27 -0.00110 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
28 -0.00039 0.14567 0.01652 -0.04091 -0.00277 -0.00238
29 0.00001 0.02055 0.06566 0.03041 -0.00237 0.08346
30 -0.00150 -0.00000 -0.00002 0.00000 0.00000 -0.00001
31 -0.00030 0.11069 -0.00045 -0.03557 -0.01561 -0.03270
32 0.00012 -0.04433 0.09142 0.00619 0.01704 0.11491
33 0.00073 -0.00002 0.00000 0.00000 0.00000 -0.00000
34 0.00014 -0.05361 -0.07076 0.05024 0.00425 -0.00725
35 0.00017 -0.06724 -0.01215 -0.04780 -0.03785 -0.05598
36 0.00391 0.00002 0.00001 -0.00000 0.00000 0.00000
37 0.00005 -0.02106 0.00073 -0.00815 -0.00749 0.01329
38 0.00004 -0.00602 0.04769 0.03526 0.03771 -0.02965
39 -0.00073 0.00001 -0.00001 -0.00000 -0.00000 -0.00001
40 0.00017 -0.05157 0.03081 0.02979 0.01907 0.01275
41 0.00000 0.00292 -0.00524 -0.00378 -0.00426 0.00102
42 0.00024 0.00001 0.00000 -0.00000 -0.00000 0.00000
43 0.00000 -0.00685 0.02269 0.02773 0.02884 -0.04454
44 -0.00016 0.05932 -0.05788 -0.02041 -0.02705 0.01404
45 0.00060 0.00001 -0.00001 -0.00001 -0.00000 0.00001
46 -0.00005 0.01026 -0.02663 -0.02860 -0.02676 0.03576
47 0.00000 -0.04155 -0.06767 -0.03346 -0.01527 -0.00965
48 -0.00063 0.00002 0.00001 0.00000 -0.00000 -0.00001
49 -0.00008 0.04030 0.04185 -0.00034 0.00758 0.06304
50 -0.00006 0.02446 0.05491 0.03249 0.03183 -0.03235
51 0.00063 -0.00004 0.00000 0.00001 -0.00000 -0.00001
52 0.00017 -0.07032 -0.05351 -0.00421 -0.01344 -0.02597
53 0.00003 -0.01219 -0.00694 0.00171 0.00014 -0.00525
54 -0.00005 0.00003 0.00001 -0.00000 -0.00000 0.00001
55 0.00012 -0.00890 0.09238 -0.12982 -0.15968 -0.11594
56 0.00005 -0.00892 0.04572 -0.04576 -0.04658 -0.02963
57 -0.00816 -0.00001 -0.00012 0.00001 -0.00006 -0.00003
58 0.00004 -0.05125 -0.07050 -0.16954 0.40242 0.07598
59 0.00007 -0.05802 0.05846 -0.03715 0.08951 0.03316
60 -0.19670 -0.00049 0.00012 -0.00001 -0.00001 -0.00000
61 0.00035 -0.08780 0.18149 -0.18863 -0.13877 -0.09853
62 -0.00033 0.09317 -0.09264 0.17074 0.01563 0.06366
63 0.70312 0.00178 -0.00017 0.00004 0.00009 0.00005
64 -0.00013 0.03870 0.00256 0.09290 -0.03056 0.03060
65 -0.00012 0.05331 0.01284 -0.23667 0.43687 0.13290
66 -0.46603 -0.00116 0.00011 0.00002 0.00000 -0.00001
67 -0.00022 0.12285 0.15430 0.20277 0.18755 -0.46007
68 -0.00032 0.15264 0.03631 0.10108 0.08343 -0.27564
69 -0.00100 -0.00012 0.00003 0.00004 -0.00005 0.00015
70 -0.00033 0.11934 -0.18452 -0.20243 -0.23005 0.32778
71 0.00012 -0.08523 0.00102 0.03850 0.06972 -0.12888
72 0.00164 -0.00005 0.00006 0.00007 0.00005 -0.00000
73 -0.00023 0.08687 0.12774 0.07116 0.09493 -0.08453
74 0.00009 -0.03589 -0.03593 -0.01180 -0.01821 0.00475
75 -0.00013 -0.00004 -0.00007 0.00005 0.00003 -0.00006
49 50 51 52 53 54
P.Frequency 1168.64 1183.76 1201.48 1221.77 1238.95 1275.44
1 0.00540 -0.03167 -0.00565 -0.02082 -0.02004 -0.00454
2 -0.00294 -0.01633 -0.01084 0.00066 0.03679 -0.01132
3 -0.00000 -0.00002 -0.00001 -0.00000 0.00002 -0.00001
4 -0.00835 0.01926 -0.00577 0.03567 0.07683 -0.00241
5 -0.02337 -0.05202 -0.03477 0.00282 0.06899 -0.00540
6 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001
7 -0.01382 0.03733 0.00285 0.01047 0.00157 0.00748
8 0.04005 0.06312 0.03153 0.01795 -0.02770 0.00125
9 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000
10 0.02497 -0.05310 -0.00326 -0.00360 -0.00414 0.00240
11 -0.04013 0.00503 -0.00292 0.01562 -0.02315 0.01900
12 0.00001 -0.00001 0.00000 -0.00000 -0.00002 -0.00000
13 0.04165 0.01196 0.01539 0.03573 -0.00457 0.00736
14 0.04870 -0.00818 0.00396 -0.00123 0.00873 -0.02207
15 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
16 -0.02738 -0.00509 -0.01678 -0.00179 -0.00762 -0.00197
17 -0.02099 0.02619 0.02176 -0.10573 -0.03987 -0.03161
18 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001
19 -0.09138 -0.00767 -0.03691 -0.03334 0.07266 -0.01910
20 -0.09618 -0.04801 -0.01354 -0.06667 -0.08945 0.03985
21 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000
22 0.01372 0.00347 0.00703 -0.00022 0.00339 0.01177
23 0.05478 0.00997 0.00504 0.10680 -0.00066 -0.01455
24 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000
25 0.02426 0.00825 0.00373 0.00234 -0.00139 -0.00565
26 -0.00180 -0.00167 0.00003 -0.00945 -0.00202 0.00203
27 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
28 -0.03467 -0.01972 0.02979 0.02531 -0.01411 -0.00125
29 0.02349 0.03589 0.07406 -0.05949 0.04558 0.00731
30 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000
31 -0.00490 -0.00723 0.00888 0.03941 0.01037 0.06955
32 -0.08535 -0.05352 0.05195 0.00211 -0.00291 0.08623
33 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00002
34 0.01733 0.00694 -0.00222 -0.02233 -0.02418 -0.01838
35 0.04985 0.02051 -0.03227 0.03383 0.05454 -0.03439
36 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
37 0.00215 0.00431 0.00640 -0.01405 0.01079 -0.00813
38 -0.01071 -0.03512 -0.10231 0.10295 -0.08162 0.02292
39 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000
40 -0.00533 -0.00349 -0.00611 -0.00562 -0.00751 -0.00363
41 0.00380 0.00475 0.00655 -0.00963 0.00802 -0.00218
42 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
43 -0.01344 -0.00740 0.03160 -0.00618 0.00659 0.03740
44 0.01629 0.02432 0.05160 -0.05060 0.02566 -0.06238
45 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000
46 0.01251 0.00247 -0.05161 0.02497 -0.02338 -0.02813
47 -0.03667 -0.02860 0.04375 0.03126 -0.00470 -0.00543
48 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000
49 -0.02268 -0.00673 -0.00808 -0.00676 -0.03686 -0.18131
50 0.03454 0.02501 -0.08528 -0.02718 -0.00270 0.00957
51 0.00000 0.00000 -0.00002 -0.00001 -0.00000 0.00005
52 0.00457 -0.00389 0.03503 0.01752 0.02058 0.07396
53 0.00819 0.00593 -0.02977 -0.01524 -0.00152 0.01277
54 -0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00003
55 0.03435 0.27736 0.17023 -0.01215 -0.52235 0.14333
56 0.00516 0.06269 0.03403 0.00386 -0.09359 0.02796
57 -0.00000 0.00009 0.00006 -0.00004 -0.00029 0.00006
58 -0.02804 0.47099 0.05579 0.07643 -0.10569 -0.03293
59 0.03428 0.28615 0.06016 0.05041 -0.09159 -0.01655
60 0.00004 0.00003 -0.00002 0.00000 0.00002 -0.00002
61 0.29141 -0.35682 0.08785 -0.25193 -0.20875 -0.05331
62 -0.20854 0.19987 -0.06121 0.17758 0.10666 0.05628
63 -0.00008 0.00005 0.00001 0.00001 0.00005 0.00004
64 0.07740 -0.01256 0.02575 0.04952 -0.00764 0.01978
65 0.46535 -0.28729 0.12187 0.09823 -0.05802 0.11460
66 0.00008 -0.00008 0.00002 -0.00002 -0.00007 0.00004
67 0.04517 0.05627 0.22045 -0.12760 0.17985 0.09866
68 0.05591 0.06874 0.18648 -0.13689 0.14922 -0.02292
69 -0.00007 0.00008 -0.00004 0.00001 -0.00010 -0.00003
70 0.18069 0.16303 -0.20629 -0.22318 0.12823 0.33716
71 -0.11112 -0.09783 0.11635 0.13792 -0.06894 -0.17516
72 0.00003 -0.00010 -0.00002 0.00000 -0.00005 -0.00007
73 0.11320 0.11545 -0.50340 -0.31014 -0.03687 0.09038
74 -0.00954 -0.01379 0.06080 0.03969 0.00971 0.00890
75 0.00005 0.00000 -0.00002 -0.00001 -0.00002 0.00009
55 56 57 58 59 60
P.Frequency 1296.10 1328.11 1356.54 1381.38 1403.42 1433.94
1 0.08226 -0.00242 -0.01061 0.03260 0.01515 -0.00072
2 0.01783 0.00132 0.02630 0.00123 0.00178 -0.00617
3 0.00002 0.00000 0.00002 0.00001 0.00000 -0.00000
4 -0.15360 0.01049 0.05649 -0.08016 -0.03945 -0.00435
5 -0.01167 0.00946 -0.07881 -0.04275 -0.01213 0.02532
6 -0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00000
7 -0.04742 -0.00209 0.08455 0.05115 0.01288 -0.00886
8 -0.00957 -0.01226 0.04044 0.03186 0.01205 -0.01059
9 -0.00001 -0.00000 0.00002 0.00000 0.00000 -0.00000
10 0.02341 -0.00688 -0.09246 -0.00592 0.00881 0.01010
11 0.02710 -0.01377 0.00503 0.06000 0.01895 -0.00631
12 0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00000
13 -0.02518 -0.00697 -0.00774 -0.01423 -0.00762 -0.00318
14 0.03119 0.01904 -0.03291 -0.11242 -0.04351 0.01791
15 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000
16 0.05507 -0.01405 0.08023 0.10681 0.02471 0.01658
17 0.00112 0.03513 0.10645 -0.06843 -0.02746 -0.03076
18 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00000
19 0.04490 0.02568 -0.09642 -0.04063 0.01139 -0.00093
20 -0.07666 0.02326 -0.02058 0.04892 0.01879 0.00128
21 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000
22 0.01496 0.00144 0.00185 -0.00332 0.01174 -0.00320
23 0.04508 -0.08019 0.03624 -0.03981 -0.05112 -0.02701
24 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000
25 -0.02183 0.00251 0.00309 0.00911 -0.00527 -0.01721
26 -0.00790 0.00712 0.00110 0.00642 0.00542 0.01009
27 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000
28 0.01291 -0.04762 0.03624 -0.01895 -0.01733 0.15933
29 -0.00732 0.09199 -0.00342 -0.00871 0.08559 0.03778
30 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00003
31 0.02481 0.07272 -0.00500 -0.01626 0.02245 -0.15622
32 0.01536 -0.08921 -0.01055 -0.00223 -0.06047 -0.05624
33 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00003
34 -0.02553 -0.00437 0.00072 -0.02373 -0.01223 0.01435
35 -0.00469 -0.01168 -0.03742 0.07628 0.04220 0.04010
36 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
37 -0.00234 -0.03057 -0.00448 -0.00881 0.08371 -0.03917
38 0.01206 0.08047 0.03594 -0.04589 0.02765 0.04537
39 -0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00000
40 -0.00456 0.00982 -0.00299 0.02204 -0.08506 0.03634
41 -0.00086 0.00022 -0.00538 0.01082 -0.01824 -0.00902
42 0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00001
43 0.00369 -0.04925 0.02150 -0.06057 0.11198 0.04991
44 -0.01453 -0.04598 -0.00892 -0.01349 0.07082 -0.02454
45 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001
46 -0.00433 0.04916 -0.00921 0.01965 -0.03580 -0.07613
47 0.00509 -0.02826 -0.00253 0.01610 -0.06097 0.01716
48 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000
49 -0.03077 0.00284 -0.02772 0.03859 -0.03415 -0.01271
50 -0.00300 0.07347 -0.00483 0.02894 -0.01678 0.00269
51 0.00001 -0.00005 0.00000 -0.00001 0.00000 0.00000
52 0.01573 0.01550 0.01088 -0.01050 0.01016 0.01053
53 -0.00220 -0.03531 -0.00066 -0.00802 0.00187 -0.01557
54 0.00000 0.00003 -0.00000 0.00001 0.00000 0.00000
55 -0.23604 -0.01692 -0.39280 -0.06008 -0.02378 0.07565
56 -0.06554 -0.00369 -0.07667 -0.02176 -0.00937 0.01386
57 -0.00004 -0.00002 -0.00020 0.00000 -0.00001 0.00002
58 0.33618 -0.00215 -0.10397 -0.10467 -0.03665 -0.00808
59 0.19180 -0.01401 -0.06269 -0.03978 -0.00949 -0.01233
60 0.00004 0.00002 -0.00003 0.00003 0.00001 0.00002
61 0.21598 0.05141 0.10617 -0.09961 -0.05506 -0.00042
62 -0.09387 -0.05229 -0.12357 0.12544 0.06229 -0.00272
63 -0.00005 -0.00001 0.00003 -0.00005 0.00001 -0.00002
64 -0.04531 -0.01600 -0.01980 0.01452 0.00666 -0.00794
65 -0.22945 -0.07663 -0.14273 0.18422 0.08879 -0.05023
66 -0.00006 -0.00000 -0.00003 0.00007 -0.00001 0.00002
67 0.01986 0.00910 -0.05355 0.16455 -0.28922 -0.01005
68 -0.00421 -0.00801 -0.06397 0.14615 -0.21785 -0.06677
69 -0.00001 -0.00001 -0.00000 -0.00004 0.00004 0.00004
70 0.03511 0.11371 0.00422 0.10871 -0.24303 0.21451
71 -0.01397 -0.04971 -0.01150 -0.01788 0.02320 -0.10624
72 -0.00000 -0.00006 -0.00000 0.00000 0.00004 -0.00001
73 -0.05805 -0.53108 -0.00790 -0.10316 0.04157 -0.13111
74 0.01110 0.06103 0.00306 0.00826 -0.00209 0.01062
75 0.00001 -0.00003 -0.00000 -0.00001 -0.00006 0.00005
61 62 63 64 65 66
P.Frequency 1489.25 1506.09 1531.91 1576.12 1603.90 1620.44
1 0.01568 0.00119 0.00016 -0.00134 0.00254 -0.00235
2 0.00706 0.03195 0.01022 0.00312 -0.00510 0.00049
3 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000
4 -0.06981 0.06097 0.02018 0.02000 -0.05272 0.04042
5 -0.03341 -0.10995 -0.03570 -0.00539 0.01032 0.00678
6 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000
7 0.02655 -0.07383 -0.03366 -0.03653 0.09751 -0.07622
8 0.06946 -0.01474 0.00180 -0.00856 0.01195 -0.01621
9 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001
10 0.07471 -0.00390 0.02368 0.02962 -0.10758 0.07938
11 -0.04253 0.06935 0.00763 -0.00001 0.04481 -0.02910
12 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000
13 -0.03871 0.04323 0.00009 -0.01296 0.05736 -0.04670
14 -0.06799 -0.06161 -0.02792 -0.01775 -0.00293 -0.00157
15 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
16 -0.06267 -0.09088 -0.03629 0.01111 -0.07713 0.08640
17 0.11621 -0.02185 0.02675 0.01695 -0.03735 0.02469
18 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001
19 0.08161 0.04136 0.01367 -0.00998 0.06708 -0.06441
20 -0.05158 0.07808 0.01503 0.00490 -0.01342 0.00371
21 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000
22 0.02461 -0.01932 -0.02500 -0.01471 0.00519 -0.03919
23 0.03214 -0.01761 0.02529 0.00899 0.01603 -0.00211
24 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001
25 -0.03223 0.00531 0.01427 0.00320 -0.00544 0.03870
26 -0.00773 0.00125 -0.00465 0.00068 -0.00591 0.00151
27 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
28 0.02080 0.01635 -0.02009 0.03566 -0.04495 -0.06011
29 0.00628 0.02962 -0.08567 -0.07244 -0.04377 -0.00633
30 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001
31 -0.00196 -0.00475 -0.02569 -0.03697 0.04214 0.07939
32 -0.02492 -0.02214 0.02876 0.04016 0.00172 -0.01978
33 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001
34 0.01780 0.01556 0.01693 0.00417 0.00330 -0.01885
35 -0.03419 0.01198 -0.02235 -0.00364 0.01162 0.00494
36 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000
37 -0.04568 -0.04989 0.13176 -0.05795 -0.09214 -0.10766
38 0.02266 0.00817 0.02409 -0.08213 -0.02105 -0.00234
39 0.00001 0.00001 -0.00003 0.00002 0.00002 0.00002
40 0.02560 0.02938 -0.07329 0.03125 0.03625 0.04005
41 0.00056 0.00211 -0.01187 0.00905 0.00345 0.00337
42 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001
43 0.00121 -0.00279 0.02422 0.03938 0.08465 0.08369
44 -0.01162 -0.00669 -0.01840 0.07464 0.02938 0.01688
45 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00002
46 0.00266 0.01162 -0.09970 0.06870 -0.07702 -0.09477
47 0.00952 0.01395 0.00752 -0.09825 0.00408 0.03296
48 -0.00000 -0.00001 0.00002 -0.00000 0.00001 0.00001
49 -0.00368 -0.01110 0.07245 -0.06218 0.04867 0.05849
50 -0.01725 -0.04372 0.09025 0.14660 0.03664 -0.02244
51 0.00000 0.00002 -0.00003 -0.00001 -0.00001 -0.00000
52 -0.00129 -0.00408 0.00230 0.01892 -0.00575 -0.01114
53 0.00211 0.00818 -0.02232 -0.01986 -0.00775 0.00076
54 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000
55 -0.04043 -0.31693 -0.09242 -0.02528 0.04237 -0.00116
56 -0.00920 -0.05810 -0.01688 -0.00497 0.00971 -0.00132
57 -0.00005 -0.00012 -0.00003 -0.00002 0.00004 -0.00002
58 -0.19207 0.29892 0.07750 0.05544 -0.08217 0.06468
59 -0.03347 0.17150 0.05742 0.03738 -0.08040 0.05598
60 -0.00003 0.00003 0.00001 0.00002 -0.00002 0.00001
61 -0.29075 0.12877 -0.02237 -0.02695 0.13270 -0.08900
62 0.18908 -0.00585 0.03881 0.03760 -0.11128 0.07980
63 0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00001
64 -0.01627 0.07147 0.01196 -0.00785 0.05965 -0.05062
65 0.29628 0.18500 0.10438 0.04914 -0.03517 0.01668
66 0.00004 0.00004 -0.00000 0.00003 0.00001 -0.00001
67 -0.01591 -0.01708 0.10027 -0.17673 -0.08996 -0.06491
68 -0.01990 -0.01145 0.02369 -0.07065 -0.09462 -0.08979
69 0.00003 0.00003 -0.00003 0.00005 0.00003 0.00003
70 0.01231 -0.02464 0.24215 -0.18515 0.09297 0.11150
71 0.00691 0.03025 -0.13116 0.00399 -0.06667 -0.05348
72 -0.00002 0.00001 -0.00006 0.00001 0.00001 -0.00001
73 0.02280 0.09513 -0.23111 -0.20631 -0.06314 0.02256
74 -0.00167 -0.01134 0.02485 0.02476 0.00333 -0.00639
75 0.00000 0.00003 -0.00003 -0.00000 0.00003 0.00003
67 68 69 70 71 72
P.Frequency 1636.97 1691.09 3095.48 3136.01 3166.43 3174.98
1 -0.01392 -0.00526 -0.00007 -0.00055 -0.00001 -0.00037
2 -0.01783 0.00669 0.00010 0.00001 0.00020 0.00001
3 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000
4 0.03551 0.03240 0.00022 0.00331 -0.00021 0.00160
5 0.12572 -0.03990 -0.00035 0.00102 -0.00068 0.00039
6 0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000
7 -0.04463 -0.01546 -0.00062 0.03245 -0.00599 0.01606
8 -0.07976 0.01230 0.00105 -0.06608 0.01049 -0.02937
9 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000
10 -0.04399 0.02261 0.00017 0.01617 0.01579 -0.03662
11 0.09651 -0.02381 -0.00006 0.02766 0.02395 -0.05740
12 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001
13 0.01180 -0.00616 -0.00159 -0.01002 -0.00855 0.00730
14 -0.13944 0.03630 -0.00008 0.00042 -0.00018 0.00067
15 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000
16 0.02525 0.00433 -0.00048 -0.00023 -0.00034 -0.00091
17 0.07965 -0.03274 0.00002 0.00029 -0.00013 -0.00008
18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
19 -0.01037 -0.03843 0.00037 -0.00042 0.00043 0.00068
20 -0.07416 0.04085 -0.00006 -0.00009 -0.00032 -0.00025
21 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000
22 0.06065 0.21299 0.00062 0.00047 0.00027 0.00045
23 0.01191 -0.00839 -0.00026 0.00019 -0.00033 0.00012
24 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000
25 -0.03793 -0.13406 -0.00023 -0.00015 -0.00003 0.00014
26 -0.00228 -0.00075 -0.00003 0.00002 -0.00001 -0.00000
27 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000
28 -0.00337 -0.03215 -0.00033 0.00016 0.00079 0.00102
29 0.00522 -0.01499 0.00047 -0.00001 0.00030 0.00043
30 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000
31 -0.00219 -0.00054 -0.00011 -0.00018 -0.00053 -0.00082
32 -0.01426 0.01026 -0.00051 -0.00005 0.00046 0.00059
33 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000
34 0.00043 0.00195 -0.00016 -0.00010 -0.00022 -0.00031
35 -0.00158 0.00568 -0.00017 0.00014 -0.00019 -0.00013
36 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
37 0.00354 -0.01078 0.00071 -0.00003 -0.00216 -0.00114
38 0.00929 -0.00928 0.00017 0.00015 -0.00115 -0.00026
39 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000
40 -0.00206 0.00560 -0.00038 -0.00003 0.00043 0.00012
41 -0.00081 0.00095 0.00008 -0.00001 0.00005 0.00001
42 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000
43 -0.00592 0.01122 0.01020 0.00153 -0.04242 -0.01728
44 -0.00490 0.00536 -0.01588 -0.00202 0.05967 0.02493
45 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000
46 0.00039 -0.01643 0.02941 -0.00001 0.00896 0.00371
47 0.00271 -0.00025 0.07243 0.00023 0.01696 0.00783
48 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000
49 0.00584 0.03075 0.00424 0.00012 0.00097 0.00082
50 -0.00524 0.01456 -0.00039 0.00013 -0.00050 0.00007
51 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000
52 -0.00167 -0.00805 -0.00072 -0.00006 -0.00008 -0.00021
53 0.00056 -0.00307 0.00021 -0.00019 0.00078 0.00005
54 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000
55 0.15723 -0.06393 0.00010 -0.00625 0.00038 -0.00120
56 0.03275 -0.01274 -0.00091 0.00011 -0.00152 -0.00121
57 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000
58 0.13898 0.01626 0.00631 -0.39047 0.06180 -0.17383
59 0.00814 0.02563 -0.01249 0.77136 -0.11982 0.33645
60 0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00001
61 0.13661 -0.03072 -0.00047 -0.20717 -0.17971 0.42569
62 -0.01095 0.01032 -0.00038 -0.32890 -0.27881 0.66275
63 0.00003 -0.00000 -0.00000 -0.00005 -0.00004 0.00009
64 0.03924 -0.01135 0.01600 0.12038 0.10400 -0.10656
65 0.15699 -0.03868 -0.00120 -0.01022 -0.00720 0.00638
66 0.00003 0.00001 0.00000 0.00001 0.00001 -0.00001
67 0.00661 -0.00664 -0.13510 -0.01672 0.49161 0.20499
68 0.00299 -0.00725 0.19497 0.02388 -0.69683 -0.29007
69 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000
70 0.00702 0.02764 -0.36198 -0.00121 -0.08550 -0.03901
71 0.00066 -0.01441 -0.85268 -0.00314 -0.19447 -0.09025
72 0.00001 0.00002 0.00011 -0.00002 0.00002 0.00002
73 0.00249 -0.02627 -0.00998 -0.00024 -0.00131 -0.00107
74 -0.00007 0.00239 -0.00386 0.00198 -0.00687 -0.00011
75 0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00000
73 74 75
P.Frequency 3209.39 3797.49 3811.93
1 0.00050 0.01565 0.00183
2 -0.00059 -0.05710 -0.00682
3 -0.00000 -0.00003 -0.00000
4 -0.00031 0.00119 0.00019
5 0.00007 -0.00265 -0.00041
6 -0.00000 -0.00000 0.00000
7 -0.00064 -0.00116 -0.00011
8 0.00342 0.00067 -0.00007
9 -0.00000 0.00000 0.00000
10 -0.00702 0.00034 0.00015
11 -0.01527 -0.00054 -0.00026
12 -0.00000 -0.00000 -0.00000
13 -0.08101 -0.00022 0.00017
14 0.00766 0.00018 -0.00011
15 -0.00000 -0.00000 0.00000
16 0.00026 -0.00007 0.00002
17 0.00306 0.00027 0.00014
18 -0.00000 0.00000 0.00000
19 -0.00036 0.00012 0.00030
20 0.00030 0.00075 -0.00012
21 0.00000 0.00000 -0.00000
22 -0.00024 0.00013 0.00030
23 0.00038 -0.00022 0.00005
24 -0.00000 -0.00000 0.00000
25 0.00040 -0.00025 -0.00048
26 -0.00006 -0.00025 0.00019
27 -0.00000 0.00000 0.00000
28 -0.00027 0.00027 0.00066
29 -0.00015 0.00026 -0.00022
30 0.00000 -0.00000 -0.00000
31 -0.00007 0.00004 -0.00014
32 -0.00015 -0.00012 -0.00006
33 0.00000 0.00000 -0.00000
34 0.00012 -0.00006 -0.00010
35 -0.00052 -0.00010 -0.00012
36 -0.00000 0.00000 0.00000
37 -0.00023 -0.00006 0.00042
38 -0.00004 0.00012 -0.00004
39 -0.00000 0.00000 0.00000
40 0.00033 -0.00008 -0.00071
41 0.00003 -0.00001 -0.00005
42 -0.00000 -0.00000 0.00000
43 0.00224 0.00007 0.00022
44 -0.00334 0.00018 0.00023
45 -0.00000 -0.00000 0.00000
46 -0.00107 0.00010 -0.00088
47 -0.00210 0.00012 -0.00129
48 0.00000 -0.00000 0.00000
49 -0.00006 -0.00006 0.00061
50 -0.00006 -0.00019 0.00263
51 0.00000 -0.00000 -0.00000
52 0.00013 -0.00139 0.01062
53 0.00037 -0.00720 0.05820
54 -0.00000 0.00001 -0.00005
55 0.00192 -0.24363 -0.03072
56 0.00534 0.92878 0.11264
57 0.00001 0.00045 0.00005
58 0.02361 0.00176 -0.00125
59 -0.04931 0.00062 0.00279
60 -0.00000 0.00000 0.00000
61 0.09084 -0.00077 0.00017
62 0.14766 -0.00014 0.00067
63 0.00002 0.00000 0.00000
64 0.93126 -0.00505 -0.00523
65 -0.07797 0.00017 0.00061
66 0.00004 -0.00000 0.00000
67 -0.02743 0.00136 -0.00360
68 0.03817 -0.00214 0.00396
69 0.00000 -0.00000 -0.00000
70 0.01245 -0.00129 0.00356
71 0.02647 -0.00197 0.00429
72 0.00000 0.00001 -0.00000
73 0.00074 0.01922 -0.16319
74 -0.00404 0.11490 -0.94625
75 0.00001 -0.00010 0.00076
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || -0.193 -0.178 -0.000
2 -0.000 || 0.226 -0.185 0.000
3 -0.000 || 0.097 0.217 0.000
4 0.000 || 0.000 0.000 -0.304
5 0.000 || -0.000 -0.000 -0.181
6 0.000 || -0.000 -0.000 -0.113
7 33.114 || -0.001 -0.000 -0.385
8 59.983 || 0.001 -0.000 0.223
9 107.368 || 0.000 -0.000 -0.023
10 125.938 || 0.000 0.000 -0.191
11 181.898 || 0.244 -0.179 0.001
12 222.925 || -0.001 -0.000 0.252
13 252.604 || 0.001 0.001 0.721
14 270.033 || -0.145 0.204 0.003
15 275.808 || 0.003 0.000 1.054
16 287.434 || 0.004 0.000 0.404
17 315.009 || -0.252 -0.009 0.002
18 349.578 || 0.002 -0.001 0.189
19 363.552 || 0.018 0.271 0.004
20 391.840 || 0.003 -0.001 1.295
21 416.557 || -0.058 -0.222 -0.000
22 445.419 || -0.395 -0.059 -0.000
23 482.261 || -0.586 0.102 0.001
24 491.041 || 0.000 -0.001 0.245
25 495.464 || 0.053 -0.597 -0.000
26 508.463 || 0.002 -0.001 0.252
27 535.849 || 0.199 0.175 0.000
28 592.305 || 0.437 -0.062 0.000
29 595.767 || -0.001 0.001 0.552
30 633.008 || -0.000 -0.001 -0.103
31 646.574 || -0.786 0.146 -0.000
32 665.673 || 0.052 -0.211 0.000
33 702.710 || -0.001 0.001 0.594
34 737.165 || -0.001 0.002 -1.034
35 753.218 || -0.837 -0.649 -0.000
36 781.233 || -0.001 -0.001 0.533
37 789.874 || 0.326 -0.557 -0.002
38 809.036 || 0.001 0.000 0.918
39 839.655 || 0.000 0.000 -0.062
40 849.220 || -0.002 -0.001 0.605
41 896.741 || -0.001 0.002 0.112
42 907.959 || -0.362 0.986 0.000
43 959.918 || -0.003 -0.003 -0.108
44 974.871 || 0.943 1.045 -0.001
45 1027.753 || 2.013 -0.158 -0.000
46 1094.566 || -0.714 0.640 0.000
47 1106.332 || -0.693 0.778 -0.000
48 1154.035 || 0.692 0.954 -0.000
49 1168.640 || 0.382 -1.068 0.000
50 1183.765 || 0.419 -0.379 0.000
51 1201.477 || -0.776 1.110 0.000
52 1221.775 || -0.335 -0.482 0.000
53 1238.950 || -0.637 -0.380 -0.000
54 1275.436 || -0.251 -0.708 0.000
55 1296.099 || -1.504 0.860 -0.000
56 1328.112 || -1.471 -2.390 0.000
57 1356.540 || -0.977 1.004 -0.000
58 1381.376 || -1.212 -1.701 0.000
59 1403.421 || 0.675 -1.394 -0.000
60 1433.936 || -1.208 -0.116 0.000
61 1489.248 || -1.762 2.152 0.000
62 1506.090 || -1.250 -0.369 0.000
63 1531.908 || 1.960 1.016 -0.000
64 1576.115 || -2.020 0.161 0.001
65 1603.904 || -2.237 0.792 0.000
66 1620.440 || -0.601 -0.221 0.000
67 1636.971 || 1.787 1.714 0.000
68 1691.094 || 2.679 -1.078 -0.000
69 3095.484 || 0.589 0.692 -0.000
70 3136.007 || 0.507 -0.286 0.000
71 3166.428 || -0.614 0.889 0.000
72 3174.978 || -0.526 -0.424 0.000
73 3209.393 || 0.394 -0.364 0.000
74 3797.486 || -1.131 0.217 0.000
75 3811.927 || -1.699 -0.280 0.001
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.002995 0.069 2.919 0.551
2 -0.000 || 0.003708 0.086 3.615 0.682
3 -0.000 || 0.002441 0.056 2.379 0.449
4 0.000 || 0.004001 0.092 3.900 0.736
5 0.000 || 0.001413 0.033 1.378 0.260
6 0.000 || 0.000550 0.013 0.536 0.101
7 33.114 || 0.006426 0.148 6.264 1.182
8 59.983 || 0.002160 0.050 2.105 0.397
9 107.368 || 0.000022 0.001 0.022 0.004
10 125.938 || 0.001575 0.036 1.535 0.290
11 181.898 || 0.003966 0.091 3.866 0.729
12 222.925 || 0.002744 0.063 2.675 0.505
13 252.604 || 0.022527 0.520 21.960 4.144
14 270.033 || 0.002714 0.063 2.645 0.499
15 275.808 || 0.048179 1.112 46.967 8.862
16 287.434 || 0.007070 0.163 6.893 1.301
17 315.009 || 0.002749 0.063 2.680 0.506
18 349.578 || 0.001545 0.036 1.507 0.284
19 363.552 || 0.003189 0.074 3.109 0.587
20 391.840 || 0.072719 1.678 70.890 13.376
21 416.557 || 0.002273 0.052 2.216 0.418
22 445.419 || 0.006896 0.159 6.723 1.269
23 482.261 || 0.015331 0.354 14.946 2.820
24 491.041 || 0.002607 0.060 2.542 0.480
25 495.464 || 0.015555 0.359 15.164 2.861
26 508.463 || 0.002746 0.063 2.677 0.505
27 535.849 || 0.003058 0.071 2.981 0.562
28 592.305 || 0.008449 0.195 8.237 1.554
29 595.767 || 0.013221 0.305 12.889 2.432
30 633.008 || 0.000463 0.011 0.451 0.085
31 646.574 || 0.027715 0.639 27.018 5.098
32 665.673 || 0.002040 0.047 1.989 0.375
33 702.710 || 0.015297 0.353 14.912 2.814
34 737.165 || 0.046387 1.070 45.220 8.533
35 753.218 || 0.048591 1.121 47.369 8.938
36 781.233 || 0.012336 0.285 12.026 2.269
37 789.874 || 0.018040 0.416 17.586 3.318
38 809.036 || 0.036524 0.843 35.605 6.718
39 839.655 || 0.000167 0.004 0.162 0.031
40 849.220 || 0.015868 0.366 15.469 2.919
41 896.741 || 0.000547 0.013 0.533 0.101
42 907.959 || 0.047860 1.104 46.656 8.804
43 959.918 || 0.000502 0.012 0.489 0.092
44 974.871 || 0.085870 1.981 83.710 15.795
45 1027.753 || 0.176772 4.078 172.326 32.516
46 1094.566 || 0.039847 0.919 38.845 7.330
47 1106.332 || 0.047042 1.085 45.859 8.653
48 1154.035 || 0.060234 1.390 58.719 11.080
49 1168.640 || 0.055807 1.288 54.403 10.265
50 1183.765 || 0.013846 0.319 13.498 2.547
51 1201.477 || 0.079448 1.833 77.450 14.614
52 1221.775 || 0.014948 0.345 14.572 2.750
53 1238.950 || 0.023864 0.551 23.264 4.390
54 1275.436 || 0.024471 0.565 23.855 4.501
55 1296.099 || 0.130078 3.001 126.807 23.927
56 1328.112 || 0.341499 7.879 332.910 62.817
57 1356.540 || 0.085066 1.963 82.927 15.647
58 1381.376 || 0.188998 4.360 184.244 34.765
59 1403.421 || 0.103933 2.398 101.319 19.118
60 1433.936 || 0.063825 1.473 62.220 11.740
61 1489.248 || 0.335307 7.736 326.874 61.678
62 1506.090 || 0.073642 1.699 71.790 13.546
63 1531.908 || 0.211161 4.872 205.850 38.842
64 1576.115 || 0.178000 4.107 173.523 32.742
65 1603.904 || 0.244057 5.631 237.919 44.893
66 1620.440 || 0.017781 0.410 17.333 3.271
67 1636.971 || 0.265647 6.129 258.965 48.864
68 1691.094 || 0.361618 8.343 352.523 66.518
69 3095.484 || 0.035787 0.826 34.887 6.583
70 3136.007 || 0.014702 0.339 14.332 2.704
71 3166.428 || 0.050602 1.167 49.329 9.308
72 3174.978 || 0.019786 0.456 19.289 3.640
73 3209.393 || 0.012483 0.288 12.169 2.296
74 3797.486 || 0.057524 1.327 56.077 10.581
75 3811.927 || 0.128503 2.965 125.271 23.637
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 21947.4s wall: 23463.3s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 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
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 -4.63667864 5.15748087 -0.00061508 1.576
2 -2.06320714 4.97895500 -0.00024374 1.635
3 -0.61366071 7.17117164 -0.00001176 1.635
4 2.02193226 7.02794008 0.00020233 1.635
5 3.21866063 4.71855104 0.00007796 1.635
6 1.74880646 2.51072713 -0.00017644 1.635
7 -0.90970148 2.56387082 -0.00021280 1.635
8 -2.34309446 0.13989990 0.00007996 2.096
9 -4.65679653 0.11161919 0.00020956 1.576
10 -0.77340769 -2.16800012 0.00023493 1.635
11 1.88199935 -1.96709175 -0.00014094 1.635
12 3.05606691 0.35254896 -0.00040868 1.576
13 3.65727190 -4.05112946 -0.00024640 1.635
14 6.02787965 -3.74345158 -0.00063565 1.576
15 2.41167360 -6.43982021 0.00015765 1.635
16 -0.20664905 -6.69106631 0.00057978 1.635
17 -1.81986745 -4.62907476 0.00068357 1.635
18 -4.42395232 -4.97669705 0.00113778 1.576
19 -5.06303831 6.92517920 0.00026466 1.172
20 -1.55226803 8.99206095 -0.00006346 1.172
21 3.12471151 8.75034091 0.00043495 1.172
22 5.25034537 4.53184028 0.00015585 1.172
23 3.60132477 -8.10448491 0.00010231 1.172
24 -1.03052164 -8.57432047 0.00082534 1.172
25 -4.69630860 -6.77260664 0.00257189 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 64, 0 ) 0
2 ( 28, 0 ) 0
3 ( 44, 0 ) 0
4 ( 44, 0 ) 0
5 ( 44, 0 ) 0
6 ( 30, 0 ) 0
7 ( 20, 0 ) 0
8 ( 48, 0 ) 0
9 ( 56, 0 ) 0
10 ( 18, 0 ) 0
11 ( 34, 0 ) 0
12 ( 54, 0 ) 0
13 ( 34, 0 ) 0
14 ( 90, 0 ) 0
15 ( 44, 0 ) 0
16 ( 42, 0 ) 0
17 ( 30, 0 ) 0
18 ( 66, 0 ) 0
19 ( 62, 0 ) 0
20 ( 68, 0 ) 0
21 ( 68, 0 ) 0
22 ( 66, 0 ) 0
23 ( 70, 0 ) 0
24 ( 68, 0 ) 0
25 ( 60, 0 ) 0
number of -cosmo- surface points = 1252
molecular surface = 233.921 angstrom**2
molecular volume = 120.546 angstrom**3
G(cav/disp) = 2.030 kcal/mol
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 4.50000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 8.000 1.576
2 6.000 1.635
3 6.000 1.635
4 6.000 1.635
5 6.000 1.635
6 6.000 1.635
7 6.000 1.635
8 6.000 2.096
9 8.000 1.576
10 6.000 1.635
11 6.000 1.635
12 8.000 1.576
13 6.000 1.635
14 8.000 1.576
15 6.000 1.635
16 6.000 1.635
17 6.000 1.635
18 8.000 1.576
19 1.000 1.172
20 1.000 1.172
21 1.000 1.172
22 1.000 1.172
23 1.000 1.172
24 1.000 1.172
25 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 : 25
No. of electrons : 126
Alpha electrons : 63
Beta electrons : 63
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: 556
number of shells: 240
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 21.0 434
C 0.70 49 21.0 434
H 0.35 45 22.0 434
Grid pruning is: on
Number of quadrature shells: 1197
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 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.89223E-08
Largest S eigenvalue : 9.05175E-06
!! The overlap matrix has 11 vectors deemed linearly dependent with
eigenvalues:
5.89D-08 1.97D-07 2.67D-07 3.17D-07 1.14D-06 1.18D-06 2.41D-06 3.17D-06
3.72D-06 4.31D-06 9.05D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C13H7O5 charge=-1 mult=1
Time after variat. SCF: 25910.9
Time prior to 1st pass: 25910.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.08 62075356
Stack Space remaining (MW): 62.26 62255468
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -876.0283260212 -2.13D+03 3.34D-07 1.15D-08 25930.3
d= 0,ls=0.0,diis 2 -876.0283260181 3.10D-09 2.65D-07 3.87D-08 25946.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.07 62070324
Stack Space remaining (MW): 62.26 62255468
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -876.1349872010 -1.07D-01 4.29D-03 4.77D-02 25967.3
d= 0,ls=0.0,diis 2 -876.1487537306 -1.38D-02 4.19D-04 5.05D-02 25987.9
d= 0,ls=0.0,diis 3 -876.1529469044 -4.19D-03 2.74D-04 1.06D-02 26008.7
d= 0,ls=0.0,diis 4 -876.1538722115 -9.25D-04 6.60D-05 9.47D-04 26025.7
d= 0,ls=0.0,diis 5 -876.1539603008 -8.81D-05 2.02D-05 2.16D-04 26046.3
d= 0,ls=0.0,diis 6 -876.1539817121 -2.14D-05 7.72D-06 2.57D-05 26067.1
d= 0,ls=0.0,diis 7 -876.1539843501 -2.64D-06 2.36D-06 3.19D-06 26083.6
d= 0,ls=0.0,diis 8 -876.1539846562 -3.06D-07 9.33D-07 3.66D-07 26104.5
Total DFT energy = -876.153984656221
One electron energy = -3721.498342327684
Coulomb energy = 1690.345989609236
Exchange-Corr. energy = -116.603645927370
Nuclear repulsion energy = 1253.273348138351
COSMO energy = 18.328665851246
Numeric. integr. density = 125.999979917104
Total iterative time = 193.6s
COSMO solvation results
-----------------------
gas phase energy = -876.028326018076
sol phase energy = -876.153984656221
(electrostatic) solvation energy = 0.125658638145 ( 78.85 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.919754D+01
MO Center= 1.6D+00, 1.9D-01, -2.2D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.551331 12 O s 299 0.469474 12 O s
307 -0.029976 12 O s 199 0.025779 8 C s
Vector 2 Occ=2.000000D+00 E=-1.916774D+01
MO Center= -2.5D+00, 2.7D+00, -3.3D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551329 1 O s 2 0.469573 1 O s
38 -0.026141 2 C px
Vector 3 Occ=2.000000D+00 E=-1.915535D+01
MO Center= -2.3D+00, -2.6D+00, 6.0D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
460 0.551335 18 O s 461 0.469578 18 O s
443 -0.026695 17 C px
Vector 4 Occ=2.000000D+00 E=-1.911047D+01
MO Center= -2.5D+00, 5.9D-02, 1.1D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.551305 9 O s 218 0.469562 9 O s
200 -0.034508 8 C px
Vector 5 Occ=2.000000D+00 E=-1.906636D+01
MO Center= 3.2D+00, -2.0D+00, -3.4D-04, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 0.551332 14 O s 353 0.469591 14 O s
335 0.027104 13 C px
Vector 6 Occ=2.000000D+00 E=-1.027572D+01
MO Center= -1.2D+00, 7.4D-02, 4.2D-05, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.563092 8 C s 191 0.462751 8 C s
195 0.026233 8 C s
Vector 7 Occ=2.000000D+00 E=-1.026107D+01
MO Center= 9.3D-01, 1.3D+00, -9.3D-05, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.562994 6 C s 137 0.462872 6 C s
145 -0.028687 6 C s 141 0.025429 6 C s
Vector 8 Occ=2.000000D+00 E=-1.025945D+01
MO Center= -1.1D+00, 2.6D+00, -1.3D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.563023 2 C s 29 0.462935 2 C s
Vector 9 Occ=2.000000D+00 E=-1.024163D+01
MO Center= 1.0D+00, -1.0D+00, -7.5D-05, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.562981 11 C s 272 0.462900 11 C s
280 -0.033225 11 C s 276 0.025136 11 C s
Vector 10 Occ=2.000000D+00 E=-1.023501D+01
MO Center= -9.6D-01, -2.4D+00, 3.6D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
433 0.563016 17 C s 434 0.462914 17 C s
438 0.025075 17 C s
Vector 11 Occ=2.000000D+00 E=-1.022260D+01
MO Center= 1.9D+00, -2.1D+00, -1.3D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.563000 13 C s 326 0.462878 13 C s
286 -0.028034 11 C py
Vector 12 Occ=2.000000D+00 E=-1.019798D+01
MO Center= -4.8D-01, 1.4D+00, -1.1D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.562897 7 C s 164 0.462888 7 C s
95 0.035294 4 C s 172 -0.032845 7 C s
168 0.026750 7 C s
Vector 13 Occ=2.000000D+00 E=-1.019470D+01
MO Center= -4.1D-01, -1.1D+00, 1.2D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.562899 10 C s 245 0.462881 10 C s
253 -0.026952 10 C s 249 0.026510 10 C s
Vector 14 Occ=2.000000D+00 E=-1.019149D+01
MO Center= 1.1D+00, 3.7D+00, 1.1D-04, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.562625 4 C s 83 0.462894 4 C s
Vector 15 Occ=2.000000D+00 E=-1.017763D+01
MO Center= -3.2D-01, 3.8D+00, -6.1D-06, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.562538 3 C s 56 0.462765 3 C s
176 -0.027990 7 C s 257 0.025926 10 C s
Vector 16 Occ=2.000000D+00 E=-1.017716D+01
MO Center= 1.7D+00, 2.5D+00, 4.1D-05, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.562498 5 C s 110 0.462707 5 C s
151 0.025007 6 C py
Vector 17 Occ=2.000000D+00 E=-1.017165D+01
MO Center= -1.1D-01, -3.5D+00, 3.1D-04, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 0.562251 16 C s 407 0.462533 16 C s
176 0.028704 7 C s 257 -0.027492 10 C s
379 0.026183 15 C s
Vector 18 Occ=2.000000D+00 E=-1.016553D+01
MO Center= 1.3D+00, -3.4D+00, 8.4D-05, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
379 0.562260 15 C s 380 0.462599 15 C s
406 -0.026277 16 C s
Vector 19 Occ=2.000000D+00 E=-1.123286D+00
MO Center= 1.4D+00, 2.0D-01, -1.7D-04, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 0.492287 12 O s 307 0.458031 12 O s
299 -0.173766 12 O s 141 0.168577 6 C s
276 0.143352 11 C s 298 -0.108708 12 O s
311 0.103867 12 O s 174 -0.103070 7 C py
255 0.098462 10 C py 147 0.096811 6 C py
Vector 20 Occ=2.000000D+00 E=-1.080948D+00
MO Center= -2.2D+00, 2.7D+00, -2.1D-04, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.495908 1 O s 10 0.421780 1 O s
33 0.177729 2 C s 2 -0.173396 1 O s
38 0.126996 2 C px 145 0.114278 6 C s
1 -0.108448 1 O s 173 -0.105588 7 C px
487 0.085188 19 H s 222 0.083545 9 O s
Vector 21 Occ=2.000000D+00 E=-1.062506D+00
MO Center= -2.1D+00, -2.3D+00, 5.7D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
465 0.468975 18 O s 469 0.402034 18 O s
222 0.165711 9 O s 461 -0.164067 18 O s
438 0.159149 17 C s 226 0.133873 9 O s
280 0.127591 11 C s 443 0.126535 17 C px
254 -0.124128 10 C px 460 -0.102633 18 O s
Vector 22 Occ=2.000000D+00 E=-1.046651D+00
MO Center= -2.1D+00, -2.6D-01, 1.6D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.438480 9 O s 226 0.361957 9 O s
195 0.238701 8 C s 465 -0.196963 18 O s
469 -0.164620 18 O s 218 -0.154211 9 O s
223 0.101047 9 O px 217 -0.096514 9 O s
191 -0.091338 8 C s 196 -0.089234 8 C px
Vector 23 Occ=2.000000D+00 E=-9.935248D-01
MO Center= 2.8D+00, -2.0D+00, -2.7D-04, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 0.468838 14 O s 361 0.393552 14 O s
330 0.256841 13 C s 353 -0.165452 14 O s
352 -0.103599 14 O s 358 -0.100354 14 O px
326 -0.098863 13 C s 331 0.084694 13 C px
335 -0.073595 13 C px 327 0.072933 13 C px
Vector 24 Occ=2.000000D+00 E=-8.731458D-01
MO Center= 3.8D-01, 2.2D+00, -3.8D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.211389 6 C s 114 0.202994 5 C s
87 0.199333 4 C s 168 0.199509 7 C s
60 0.175365 3 C s 33 0.163504 2 C s
172 0.138095 7 C s 118 0.117896 5 C s
145 0.111719 6 C s 64 0.103690 3 C s
Vector 25 Occ=2.000000D+00 E=-8.512825D-01
MO Center= 8.0D-02, -1.7D+00, 1.2D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.255934 10 C s 438 0.190046 17 C s
276 0.185267 11 C s 411 0.183090 16 C s
253 0.153249 10 C s 384 0.151163 15 C s
280 0.134938 11 C s 465 -0.105126 18 O s
357 -0.101179 14 O s 361 -0.101254 14 O s
Vector 26 Occ=2.000000D+00 E=-7.903582D-01
MO Center= 9.7D-02, 7.6D-01, 2.6D-05, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.253195 7 C s 87 -0.200924 4 C s
114 -0.156601 5 C s 172 0.149097 7 C s
411 -0.144072 16 C s 195 0.142437 8 C s
384 -0.136448 15 C s 95 -0.132194 4 C s
199 0.125483 8 C s 222 -0.121481 9 O s
Vector 27 Occ=2.000000D+00 E=-7.779621D-01
MO Center= 5.6D-01, 6.2D-01, -8.7D-06, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.234423 6 C s 60 0.221936 3 C s
276 0.198248 11 C s 411 -0.171678 16 C s
305 -0.151877 12 O py 87 0.137787 4 C s
145 -0.135599 6 C s 384 -0.126539 15 C s
33 0.116728 2 C s 309 -0.115691 12 O py
Vector 28 Occ=2.000000D+00 E=-7.551107D-01
MO Center= 8.6D-02, 1.2D-01, 4.9D-05, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.225411 10 C s 33 -0.204223 2 C s
114 0.189339 5 C s 384 -0.186296 15 C s
411 -0.143481 16 C s 253 0.133404 10 C s
168 -0.132324 7 C s 87 0.125163 4 C s
415 -0.094044 16 C s 37 -0.093081 2 C s
Vector 29 Occ=2.000000D+00 E=-7.180890D-01
MO Center= 3.2D-01, -6.1D-01, 8.3D-05, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
438 0.228321 17 C s 276 -0.182042 11 C s
330 -0.175297 13 C s 60 0.166859 3 C s
114 -0.146081 5 C s 357 0.129340 14 O s
361 0.129237 14 O s 384 -0.128604 15 C s
442 0.114995 17 C s 411 0.113181 16 C s
Vector 30 Occ=2.000000D+00 E=-6.684565D-01
MO Center= 5.7D-02, 2.8D-01, 2.3D-05, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
384 0.185412 15 C s 60 0.161925 3 C s
195 0.159573 8 C s 438 -0.155121 17 C s
114 -0.134104 5 C s 33 -0.125831 2 C s
276 -0.110828 11 C s 388 0.111267 15 C s
64 0.108437 3 C s 118 -0.108550 5 C s
Vector 31 Occ=2.000000D+00 E=-6.621277D-01
MO Center= 3.1D-01, 6.5D-02, 5.2D-05, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 0.197952 16 C s 87 0.186025 4 C s
330 -0.132387 13 C s 141 -0.130408 6 C s
305 -0.125703 12 O py 33 -0.117742 2 C s
415 0.117782 16 C s 168 0.112268 7 C s
172 0.111789 7 C s 195 0.112072 8 C s
Vector 32 Occ=2.000000D+00 E=-6.252869D-01
MO Center= -5.4D-01, 1.3D+00, -6.8D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.159876 6 C s 33 -0.148143 2 C s
7 -0.143503 1 O px 173 0.135621 7 C px
169 0.133489 7 C px 8 0.131097 1 O py
64 0.121377 3 C s 384 -0.114177 15 C s
195 -0.112758 8 C s 11 -0.111406 1 O px
Vector 33 Occ=2.000000D+00 E=-6.026967D-01
MO Center= -5.1D-01, -1.0D+00, 2.6D-04, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
438 -0.167388 17 C s 415 0.155458 16 C s
467 -0.145813 18 O py 411 0.138037 16 C s
330 -0.129565 13 C s 466 -0.129998 18 O px
254 0.117477 10 C px 87 -0.116061 4 C s
168 -0.113742 7 C s 114 0.106705 5 C s
Vector 34 Occ=2.000000D+00 E=-5.867379D-01
MO Center= 7.8D-02, 2.4D-01, 6.0D-05, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -0.170165 10 C px 176 0.164140 7 C s
305 -0.162232 12 O py 257 -0.157655 10 C s
87 -0.136393 4 C s 286 -0.125607 11 C py
151 -0.121619 6 C py 309 -0.120959 12 O py
205 -0.117850 8 C py 173 0.113372 7 C px
Vector 35 Occ=2.000000D+00 E=-5.683800D-01
MO Center= 1.2D-01, -1.0D-01, 1.7D-07, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.225572 8 C s 330 0.148956 13 C s
226 -0.134103 9 O s 222 -0.131723 9 O s
384 -0.109223 15 C s 277 0.105072 11 C px
249 -0.103410 10 C s 334 0.101391 13 C s
170 -0.099492 7 C py 304 0.094938 12 O px
Vector 36 Occ=2.000000D+00 E=-5.305214D-01
MO Center= -9.4D-01, 4.4D-01, 8.9D-05, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.155944 1 O px 466 0.135371 18 O px
34 -0.133141 2 C px 303 -0.121792 12 O s
307 -0.121343 12 O s 11 0.117914 1 O px
304 -0.113967 12 O px 141 0.111322 6 C s
439 -0.110242 17 C px 3 0.106534 1 O px
Vector 37 Occ=2.000000D+00 E=-5.163964D-01
MO Center= 2.2D-01, 1.1D+00, 6.8D-07, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.184792 4 C s 8 -0.130749 1 O py
141 0.121311 6 C s 88 -0.115846 4 C px
61 0.106973 3 C px 37 -0.104638 2 C s
197 -0.104865 8 C py 115 -0.099572 5 C px
518 -0.098287 22 H s 10 0.096998 1 O s
Vector 38 Occ=2.000000D+00 E=-5.045008D-01
MO Center= -1.1D-01, -3.3D-02, 9.3D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.178198 4 C s 330 -0.136668 13 C s
197 0.130498 8 C py 467 0.116720 18 O py
255 -0.102017 10 C py 442 -0.100810 17 C s
149 -0.099852 6 C s 276 0.098756 11 C s
250 0.093462 10 C px 169 -0.091872 7 C px
Vector 39 Occ=2.000000D+00 E=-4.912637D-01
MO Center= 3.7D-01, -1.3D-02, 7.2D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 -0.132773 15 C px 88 0.127246 4 C px
332 0.116507 13 C py 412 0.103301 16 C px
469 0.098007 18 O s 381 -0.094038 15 C px
508 0.093563 21 H s 84 0.090354 4 C px
10 -0.087674 1 O s 440 0.087810 17 C py
Vector 40 Occ=2.000000D+00 E=-4.888667D-01
MO Center= -2.5D-01, -1.9D-01, 1.3D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 0.149164 12 O py 439 -0.120842 17 C px
62 -0.118555 3 C py 413 -0.115818 16 C py
498 -0.110815 20 H s 538 0.107622 24 H s
466 0.103686 18 O px 301 0.101426 12 O py
438 -0.097464 17 C s 251 0.096724 10 C py
Vector 41 Occ=2.000000D+00 E=-4.818449D-01
MO Center= 8.0D-01, 2.5D-01, -1.3D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.272337 12 O pz 310 0.240223 12 O pz
302 0.185196 12 O pz 144 0.152026 6 C pz
279 0.131052 11 C pz 140 0.099498 6 C pz
179 -0.097284 7 C pz 171 0.091101 7 C pz
260 -0.090583 10 C pz 275 0.085543 11 C pz
Vector 42 Occ=2.000000D+00 E=-4.679004D-01
MO Center= 1.5D-01, 5.7D-01, 6.8D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.139275 4 C py 226 0.122577 9 O s
174 0.119290 7 C py 115 0.118312 5 C px
223 -0.111776 9 O px 170 0.107928 7 C py
197 -0.107408 8 C py 361 -0.103422 14 O s
85 0.097752 4 C py 35 -0.095507 2 C py
Vector 43 Occ=2.000000D+00 E=-4.520140D-01
MO Center= -1.4D+00, 4.2D-01, 7.6D-05, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 0.275496 9 O px 226 -0.251710 9 O s
196 -0.205166 8 C px 219 0.196589 9 O px
227 0.191924 9 O px 222 -0.154633 9 O s
192 -0.146111 8 C px 200 -0.128233 8 C px
89 0.096965 4 C py 276 0.088615 11 C s
Vector 44 Occ=2.000000D+00 E=-4.367495D-01
MO Center= 5.6D-01, -1.4D+00, 4.6D-06, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
386 0.149926 15 C py 528 -0.121074 23 H s
251 0.117501 10 C py 197 -0.114213 8 C py
358 0.113524 14 O px 95 0.111430 4 C s
361 0.105360 14 O s 382 0.105257 15 C py
413 0.104780 16 C py 440 -0.099391 17 C py
Vector 45 Occ=2.000000D+00 E=-4.321280D-01
MO Center= -1.0D+00, 1.6D+00, -3.1D-04, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.232090 1 O pz 13 0.209249 1 O pz
36 0.174435 2 C pz 306 -0.161063 12 O pz
5 0.158813 1 O pz 310 -0.140627 12 O pz
225 0.124119 9 O pz 32 0.113452 2 C pz
198 0.113802 8 C pz 229 0.110557 9 O pz
Vector 46 Occ=2.000000D+00 E=-4.294837D-01
MO Center= 6.8D-01, 2.2D-01, 8.4D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -0.173772 12 O px 358 -0.166883 14 O px
95 0.162353 4 C s 308 -0.150849 12 O px
361 -0.136254 14 O s 362 -0.129719 14 O px
300 -0.119828 12 O px 8 -0.117711 1 O py
354 -0.117891 14 O px 10 0.115982 1 O s
Vector 47 Occ=2.000000D+00 E=-4.231786D-01
MO Center= -1.0D+00, -1.0D+00, 8.2D-05, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
468 0.201090 18 O pz 472 0.182740 18 O pz
441 0.164435 17 C pz 464 0.138041 18 O pz
225 0.122537 9 O pz 252 0.115415 10 C pz
198 0.110471 8 C pz 229 0.108282 9 O pz
437 0.106886 17 C pz 306 -0.103459 12 O pz
Vector 48 Occ=2.000000D+00 E=-4.125742D-01
MO Center= 3.7D-03, -5.3D-01, 9.3D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
469 0.154667 18 O s 467 0.149622 18 O py
8 0.138650 1 O py 10 -0.136222 1 O s
358 -0.132304 14 O px 361 -0.123813 14 O s
471 0.119575 18 O py 466 -0.115036 18 O px
12 0.110435 1 O py 331 0.104802 13 C px
Vector 49 Occ=2.000000D+00 E=-3.982677D-01
MO Center= 6.2D-01, 5.5D-02, -3.2D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.167138 4 C s 358 0.126908 14 O px
498 0.117702 20 H s 538 0.117761 24 H s
89 -0.115162 4 C py 413 -0.114424 16 C py
116 0.112177 5 C py 62 0.111250 3 C py
362 0.100128 14 O px 61 -0.098686 3 C px
Vector 50 Occ=2.000000D+00 E=-3.952595D-01
MO Center= -1.4D+00, -2.6D-01, 6.5D-05, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 0.218954 9 O pz 229 0.189856 9 O pz
198 0.171615 8 C pz 9 -0.168936 1 O pz
13 -0.150521 1 O pz 468 -0.150670 18 O pz
221 0.149538 9 O pz 472 -0.134322 18 O pz
5 -0.115442 1 O pz 194 0.115532 8 C pz
Vector 51 Occ=2.000000D+00 E=-3.886531D-01
MO Center= 3.2D-01, 3.4D-01, 1.2D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -0.130849 4 C px 61 0.126263 3 C px
358 0.123292 14 O px 115 0.122015 5 C px
466 -0.121389 18 O px 412 -0.115061 16 C px
385 0.112108 15 C px 498 -0.110857 20 H s
470 -0.104155 18 O px 518 0.098332 22 H s
Vector 52 Occ=2.000000D+00 E=-3.792899D-01
MO Center= -6.3D-01, 1.8D+00, -3.1D-04, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.170917 1 O py 39 -0.160146 2 C py
304 -0.151117 12 O px 35 -0.149966 2 C py
10 -0.148655 1 O s 12 0.140610 1 O py
308 -0.134061 12 O px 4 0.119946 1 O py
7 0.116171 1 O px 61 0.107060 3 C px
Vector 53 Occ=2.000000D+00 E=-3.787125D-01
MO Center= 7.7D-01, -1.6D+00, 2.9D-04, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
468 -0.205891 18 O pz 360 0.201140 14 O pz
333 0.190476 13 C pz 472 -0.188734 18 O pz
364 0.184659 14 O pz 464 -0.141448 18 O pz
356 0.139217 14 O pz 329 0.127440 13 C pz
337 0.116088 13 C pz 144 -0.086734 6 C pz
Vector 54 Occ=2.000000D+00 E=-3.685635D-01
MO Center= -5.2D-02, -1.5D+00, 2.3D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 0.154616 17 C py 444 0.138221 17 C py
413 -0.124490 16 C py 224 0.121002 9 O py
386 0.119398 15 C py 528 -0.117718 23 H s
228 0.113049 9 O py 436 0.108093 17 C py
467 -0.107993 18 O py 95 -0.096753 4 C s
Vector 55 Occ=2.000000D+00 E=-3.640507D-01
MO Center= 8.6D-01, -5.5D-02, -1.8D-05, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 0.217766 12 O px 308 0.194279 12 O px
146 -0.151398 6 C px 300 0.151662 12 O px
307 0.148124 12 O s 142 -0.143567 6 C px
281 -0.132165 11 C px 277 -0.124883 11 C px
169 0.107993 7 C px 303 0.100922 12 O s
Vector 56 Occ=2.000000D+00 E=-3.447361D-01
MO Center= 4.4D-01, 2.0D+00, -7.1D-05, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.202962 1 O pz 13 0.189288 1 O pz
90 -0.180989 4 C pz 117 -0.159530 5 C pz
306 0.143787 12 O pz 5 0.139220 1 O pz
94 -0.137329 4 C pz 310 0.131984 12 O pz
63 -0.124142 3 C pz 86 -0.117676 4 C pz
Vector 57 Occ=2.000000D+00 E=-3.035376D-01
MO Center= 8.1D-03, -2.1D+00, 1.6D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
468 0.231315 18 O pz 472 0.222224 18 O pz
360 0.194644 14 O pz 364 0.186154 14 O pz
464 0.159402 18 O pz 252 -0.154418 10 C pz
414 -0.141877 16 C pz 356 0.134951 14 O pz
256 -0.114489 10 C pz 418 -0.111955 16 C pz
Vector 58 Occ=2.000000D+00 E=-2.713386D-01
MO Center= 2.1D-01, 1.2D+00, 5.8D-06, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.214991 7 C pz 90 -0.173647 4 C pz
175 0.172523 7 C pz 144 0.158781 6 C pz
94 -0.143399 4 C pz 63 -0.142277 3 C pz
167 0.139831 7 C pz 148 0.134685 6 C pz
67 -0.124916 3 C pz 279 -0.123080 11 C pz
Vector 59 Occ=2.000000D+00 E=-2.683550D-01
MO Center= -1.2D+00, -2.4D-01, 3.3D-05, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.346400 9 O py 228 0.345178 9 O py
220 0.242646 9 O py 201 -0.230417 8 C py
359 0.159044 14 O py 363 0.159328 14 O py
355 0.111567 14 O py 280 -0.108426 11 C s
145 0.107564 6 C s 170 0.107997 7 C py
Vector 60 Occ=2.000000D+00 E=-2.649574D-01
MO Center= -2.4D-01, -5.8D-01, 3.0D-05, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 0.175602 9 O pz 229 0.168697 9 O pz
414 0.157851 16 C pz 252 -0.149916 10 C pz
387 0.147455 15 C pz 418 0.139523 16 C pz
171 -0.136061 7 C pz 391 0.127731 15 C pz
256 -0.121595 10 C pz 221 0.120839 9 O pz
Vector 61 Occ=2.000000D+00 E=-2.469504D-01
MO Center= 2.0D+00, -1.7D+00, -2.0D-04, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 0.355450 14 O py 359 0.345665 14 O py
355 0.243080 14 O py 336 -0.210547 13 C py
228 -0.145421 9 O py 224 -0.142728 9 O py
367 0.140541 14 O py 201 0.112843 8 C py
220 -0.100104 9 O py 284 -0.093226 11 C s
Vector 62 Occ=2.000000D+00 E=-2.364923D-01
MO Center= 8.3D-02, 1.6D+00, -3.8D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.194822 5 C pz 63 -0.181297 3 C pz
121 0.181150 5 C pz 67 -0.168535 3 C pz
9 0.165345 1 O pz 13 0.165859 1 O pz
36 -0.155039 2 C pz 40 -0.142570 2 C pz
306 -0.129470 12 O pz 113 0.128228 5 C pz
Vector 63 Occ=2.000000D+00 E=-1.833980D-01
MO Center= 9.3D-01, -2.0D+00, 2.6D-05, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.228879 14 O pz 360 0.217548 14 O pz
445 0.200458 17 C pz 441 0.189246 17 C pz
283 -0.169279 11 C pz 279 -0.165765 11 C pz
391 -0.152811 15 C pz 356 0.151663 14 O pz
287 -0.150133 11 C pz 472 -0.150012 18 O pz
Vector 64 Occ=0.000000D+00 E=-7.159448D-02
MO Center= -3.8D-01, 3.7D-01, 2.9D-05, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 0.316422 8 C pz 198 0.229345 8 C pz
229 -0.214686 9 O pz 225 -0.190670 9 O pz
94 0.186417 4 C pz 40 -0.184890 2 C pz
233 -0.185148 9 O pz 44 -0.169699 2 C pz
206 0.169365 8 C pz 449 -0.164541 17 C pz
Vector 65 Occ=0.000000D+00 E=-3.304559D-02
MO Center= 3.5D-01, 3.9D-01, 4.8D-05, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 -0.439952 7 C pz 260 0.434569 10 C pz
152 0.429017 6 C pz 287 -0.392028 11 C pz
71 0.271869 3 C pz 148 0.265574 6 C pz
395 0.260225 15 C pz 98 -0.247551 4 C pz
67 0.236499 3 C pz 422 -0.235290 16 C pz
Vector 66 Occ=0.000000D+00 E=-7.410215D-03
MO Center= -6.4D-01, 5.9D-01, 4.0D-04, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 2.612199 4 C s 392 1.531138 15 C s
149 -1.363176 6 C s 393 1.304678 15 C px
520 -1.285319 22 H s 124 -1.170541 5 C py
123 1.156051 5 C px 500 -1.152740 20 H s
540 -1.138961 24 H s 68 1.114926 3 C s
Vector 67 Occ=0.000000D+00 E=-6.358822D-03
MO Center= 3.7D-01, 1.9D+00, -9.4D-06, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.648365 5 C pz 152 -0.441347 6 C pz
40 0.400606 2 C pz 121 0.308183 5 C pz
148 -0.306534 6 C pz 98 -0.292431 4 C pz
36 0.250527 2 C pz 71 -0.203442 3 C pz
144 -0.194596 6 C pz 117 0.192883 5 C pz
Vector 68 Occ=0.000000D+00 E= 3.252103D-04
MO Center= -9.2D-01, -3.5D-01, 5.6D-04, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.560565 11 C py 151 2.983083 6 C py
69 -2.133593 3 C px 95 1.991310 4 C s
540 1.935149 24 H s 500 -1.852637 20 H s
176 -1.736624 7 C s 259 1.700855 10 C py
149 -1.639128 6 C s 530 1.645076 23 H s
Vector 69 Occ=0.000000D+00 E= 6.860668D-03
MO Center= 8.4D-01, 8.3D-01, 1.8D-04, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
520 -3.010280 22 H s 123 2.792289 5 C px
393 2.308309 15 C px 177 1.992943 7 C px
530 -1.805913 23 H s 205 1.685695 8 C py
68 1.524727 3 C s 446 1.503937 17 C s
257 1.370487 10 C s 340 1.373699 13 C py
Vector 70 Occ=0.000000D+00 E= 1.481463D-02
MO Center= 4.8D-01, 1.2D+00, 1.6D-04, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 -3.253576 21 H s 257 3.153975 10 C s
68 2.672021 3 C s 176 -2.595782 7 C s
338 2.092870 13 C s 97 2.013830 4 C py
178 1.970928 7 C py 96 1.926508 4 C px
205 1.886362 8 C py 419 -1.798821 16 C s
Vector 71 Occ=0.000000D+00 E= 1.646532D-02
MO Center= 4.4D-01, -1.9D+00, -3.3D-04, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.489506 7 C s 530 -3.212920 23 H s
419 2.648004 16 C s 205 -2.541006 8 C py
257 -2.531031 10 C s 41 1.990142 2 C s
394 -1.950961 15 C py 286 -1.900173 11 C py
520 1.889298 22 H s 123 -1.857392 5 C px
Vector 72 Occ=0.000000D+00 E= 1.668049D-02
MO Center= 2.6D-01, -1.6D+00, 5.7D-04, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 0.774838 16 C pz 206 0.595286 8 C pz
179 -0.528154 7 C pz 445 -0.409866 17 C pz
449 -0.410882 17 C pz 152 0.371707 6 C pz
71 0.352897 3 C pz 98 -0.332400 4 C pz
260 -0.327473 10 C pz 337 -0.310614 13 C pz
Vector 73 Occ=0.000000D+00 E= 3.539898D-02
MO Center= 6.2D-01, 1.5D+00, -6.8D-04, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
520 3.235792 22 H s 500 -2.797239 20 H s
122 -2.713386 5 C s 70 2.559634 3 C py
96 2.551690 4 C px 149 -2.466901 6 C s
285 -2.178395 11 C px 392 2.155460 15 C s
284 -2.066703 11 C s 123 -2.049327 5 C px
Vector 74 Occ=0.000000D+00 E= 3.977917D-02
MO Center= 3.4D-01, 2.8D-01, -1.2D-03, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
500 3.625988 20 H s 540 -2.860938 24 H s
419 2.637188 16 C s 70 -2.343409 3 C py
421 -1.843067 16 C py 95 1.789959 4 C s
394 1.727678 15 C py 68 -1.686834 3 C s
520 -1.648324 22 H s 123 1.542826 5 C px
Vector 75 Occ=0.000000D+00 E= 4.016199D-02
MO Center= -2.8D-01, 3.9D-01, 2.4D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 -2.459816 8 C pz 179 2.276048 7 C pz
260 2.232068 10 C pz 152 -1.132947 6 C pz
449 -1.122791 17 C pz 44 -1.107054 2 C pz
287 -1.102034 11 C pz 98 -0.384345 4 C pz
422 0.331773 16 C pz 233 0.311778 9 O pz
Vector 76 Occ=0.000000D+00 E= 4.304792D-02
MO Center= -1.9D-01, -8.0D-01, 9.0D-05, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 7.575621 4 C s 149 -5.283013 6 C s
540 -4.579806 24 H s 394 4.207393 15 C py
530 4.201014 23 H s 97 -4.166031 4 C py
510 4.009666 21 H s 421 -3.389803 16 C py
392 3.361678 15 C s 43 -3.052531 2 C py
Vector 77 Occ=0.000000D+00 E= 4.766247D-02
MO Center= 5.0D-01, -2.8D-01, -2.5D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.056868 5 C pz 152 -0.905228 6 C pz
98 -0.891013 4 C pz 71 0.885872 3 C pz
395 -0.745615 15 C pz 287 0.479302 11 C pz
179 0.456553 7 C pz 44 -0.391025 2 C pz
202 0.392682 8 C pz 337 0.363113 13 C pz
Vector 78 Occ=0.000000D+00 E= 5.736052D-02
MO Center= -1.7D-01, -3.3D-01, -2.5D-03, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 8.404623 7 C s 257 -8.186125 10 C s
286 -7.528987 11 C py 151 -7.146713 6 C py
41 5.434195 2 C s 446 -4.978355 17 C s
149 4.425235 6 C s 338 -4.227401 13 C s
205 -3.696983 8 C py 284 -3.682862 11 C s
Vector 79 Occ=0.000000D+00 E= 6.411723D-02
MO Center= 2.1D-01, 1.5D-01, 3.1D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 0.897503 17 C pz 341 0.868978 13 C pz
44 -0.586621 2 C pz 260 -0.585673 10 C pz
287 -0.512328 11 C pz 152 0.494557 6 C pz
98 -0.462875 4 C pz 125 -0.380922 5 C pz
179 0.290343 7 C pz 422 0.280580 16 C pz
Vector 80 Occ=0.000000D+00 E= 6.715018D-02
MO Center= 3.6D-01, 2.2D+00, -9.3D-04, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
510 6.868082 21 H s 95 6.739089 4 C s
500 -5.899034 20 H s 420 -5.001921 16 C px
97 -4.856899 4 C py 96 -4.714928 4 C px
43 -4.466595 2 C py 69 -4.244027 3 C px
338 4.117959 13 C s 151 -3.891892 6 C py
Vector 81 Occ=0.000000D+00 E= 7.221465D-02
MO Center= 3.7D-01, -3.7D-01, -2.4D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 2.663287 10 C pz 341 2.253843 13 C pz
449 -1.957910 17 C pz 206 -1.926931 8 C pz
287 -1.871517 11 C pz 179 1.753843 7 C pz
44 -1.643758 2 C pz 125 1.047523 5 C pz
422 0.992421 16 C pz 395 -0.982747 15 C pz
Vector 82 Occ=0.000000D+00 E= 7.335686D-02
MO Center= 4.4D-01, -1.0D+00, 1.6D-03, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
540 5.592024 24 H s 392 5.133499 15 C s
340 4.643161 13 C py 530 -4.404016 23 H s
284 -4.258357 11 C s 124 -4.167424 5 C py
421 4.178236 16 C py 339 3.809403 13 C px
285 -3.658029 11 C px 286 -3.627706 11 C py
Vector 83 Occ=0.000000D+00 E= 8.811573D-02
MO Center= 3.8D-01, 2.3D-02, -1.9D-03, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.737352 2 C pz 179 -1.618997 7 C pz
152 1.599641 6 C pz 341 1.282638 13 C pz
71 -1.125709 3 C pz 260 0.995166 10 C pz
287 -0.824758 11 C pz 395 -0.750031 15 C pz
422 -0.533642 16 C pz 449 -0.465753 17 C pz
Vector 84 Occ=0.000000D+00 E= 9.202370D-02
MO Center= 2.6D-01, 4.7D-01, -1.1D-04, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 2.541174 10 C pz 287 -2.503771 11 C pz
449 -2.249499 17 C pz 179 -2.203659 7 C pz
44 1.825001 2 C pz 152 1.716518 6 C pz
125 -1.281547 5 C pz 341 1.283330 13 C pz
422 0.894822 16 C pz 121 0.261676 5 C pz
Vector 85 Occ=0.000000D+00 E= 9.217903D-02
MO Center= 3.5D-01, -3.9D-01, 5.6D-04, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 8.535524 4 C s 149 -4.998986 6 C s
41 -4.219188 2 C s 123 4.209763 5 C px
286 3.883140 11 C py 520 -3.777856 22 H s
43 -3.703214 2 C py 448 3.192216 17 C py
392 3.115315 15 C s 177 3.075577 7 C px
Vector 86 Occ=0.000000D+00 E= 1.035595D-01
MO Center= 3.3D-01, -7.9D-01, 7.1D-04, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 7.432122 13 C s 447 5.881790 17 C px
419 -5.618602 16 C s 284 5.584240 11 C s
97 5.029924 4 C py 257 5.042651 10 C s
149 4.764202 6 C s 176 -4.164589 7 C s
258 -4.143679 10 C px 340 -4.018683 13 C py
Vector 87 Occ=0.000000D+00 E= 1.059601D-01
MO Center= -1.5D+00, 3.1D+00, 4.5D-04, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 18.323366 4 C s 149 -10.840272 6 C s
286 8.719457 11 C py 69 -8.567163 3 C px
392 8.121482 15 C s 151 7.849604 6 C py
150 -5.915622 6 C px 41 -5.500761 2 C s
124 -5.345064 5 C py 500 -5.049135 20 H s
Vector 88 Occ=0.000000D+00 E= 1.089927D-01
MO Center= -1.6D-01, -2.0D+00, 5.5D-04, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.257090 3 C s 95 10.246528 4 C s
392 10.064160 15 C s 122 -8.676442 5 C s
149 -8.620294 6 C s 340 8.325922 13 C py
124 -8.223573 5 C py 177 7.260174 7 C px
393 6.863023 15 C px 284 -6.568797 11 C s
Vector 89 Occ=0.000000D+00 E= 1.091949D-01
MO Center= 4.0D-01, 3.3D-01, 3.2D-04, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 4.154669 4 C s 177 3.458613 7 C px
510 -3.109299 21 H s 257 2.961182 10 C s
392 2.660608 15 C s 68 2.594999 3 C s
123 2.599264 5 C px 176 -2.534598 7 C s
338 2.488729 13 C s 205 2.371164 8 C py
Vector 90 Occ=0.000000D+00 E= 1.127680D-01
MO Center= -5.0D-02, 1.2D+00, 6.1D-04, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 10.466651 4 C s 447 -5.653354 17 C px
500 -5.465721 20 H s 258 5.046051 10 C px
42 4.866812 2 C px 392 4.339979 15 C s
124 -4.088215 5 C py 69 -4.033566 3 C px
285 -3.832898 11 C px 70 3.635499 3 C py
Vector 91 Occ=0.000000D+00 E= 1.161012D-01
MO Center= 1.2D-01, -1.2D+00, 1.7D-04, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 16.859106 7 C s 257 -15.960729 10 C s
151 -11.349057 6 C py 286 -11.312964 11 C py
68 -11.134882 3 C s 205 -11.082180 8 C py
258 10.444456 10 C px 95 10.360037 4 C s
122 9.588178 5 C s 419 9.452800 16 C s
Vector 92 Occ=0.000000D+00 E= 1.220826D-01
MO Center= 2.4D-01, -1.3D-01, 2.6D-04, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 -2.697896 17 C pz 44 2.558024 2 C pz
71 -2.384096 3 C pz 341 -2.021733 13 C pz
422 1.751049 16 C pz 260 1.588066 10 C pz
179 -0.939465 7 C pz 395 0.762624 15 C pz
287 0.654543 11 C pz 125 0.606889 5 C pz
Vector 93 Occ=0.000000D+00 E= 1.246678D-01
MO Center= 1.1D-01, 1.2D+00, -2.3D-03, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 11.616218 4 C s 123 7.215955 5 C px
177 6.588563 7 C px 520 -6.037505 22 H s
70 -5.194592 3 C py 500 5.043867 20 H s
41 -4.835834 2 C s 149 -4.852466 6 C s
392 4.475040 15 C s 204 -4.239048 8 C px
Vector 94 Occ=0.000000D+00 E= 1.257562D-01
MO Center= 2.9D-01, 1.0D+00, 2.5D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 4.015233 10 C pz 206 -2.964114 8 C pz
125 -2.450189 5 C pz 449 -1.870260 17 C pz
179 1.806676 7 C pz 287 -1.669494 11 C pz
98 1.383804 4 C pz 152 1.371476 6 C pz
422 1.101193 16 C pz 395 -1.059499 15 C pz
Vector 95 Occ=0.000000D+00 E= 1.295229D-01
MO Center= 8.5D-01, 2.3D+00, 1.7D-06, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 11.882454 4 C s 69 -10.963631 3 C px
43 -10.053729 2 C py 500 -8.259469 20 H s
70 8.101176 3 C py 393 -7.532792 15 C px
420 -7.108888 16 C px 520 7.032948 22 H s
123 -6.805650 5 C px 340 -6.147593 13 C py
Vector 96 Occ=0.000000D+00 E= 1.343214D-01
MO Center= 4.1D-01, -5.6D-01, -2.0D-04, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
395 3.263108 15 C pz 422 -3.072503 16 C pz
98 2.220526 4 C pz 341 -1.697928 13 C pz
71 -1.563820 3 C pz 449 1.398632 17 C pz
125 -1.020009 5 C pz 179 0.554105 7 C pz
260 -0.551043 10 C pz 206 0.524289 8 C pz
Vector 97 Occ=0.000000D+00 E= 1.386471D-01
MO Center= 5.7D-01, 4.1D-01, 1.1D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 5.009820 7 C pz 44 -4.140106 2 C pz
341 -4.019963 13 C pz 71 3.629483 3 C pz
287 3.384124 11 C pz 152 -3.293282 6 C pz
98 -3.229342 4 C pz 395 3.060113 15 C pz
422 -2.646592 16 C pz 125 2.590296 5 C pz
Vector 98 Occ=0.000000D+00 E= 1.401329D-01
MO Center= 8.4D-01, -4.4D-01, -1.2D-03, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 16.826591 4 C s 68 -13.761846 3 C s
419 11.728975 16 C s 257 -10.627465 10 C s
122 10.518000 5 C s 205 -10.475908 8 C py
338 -9.414107 13 C s 176 9.291070 7 C s
96 -8.839778 4 C px 149 -7.928482 6 C s
Vector 99 Occ=0.000000D+00 E= 1.443764D-01
MO Center= 1.7D+00, -1.7D+00, 4.8D-04, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 17.983245 4 C s 419 -12.252597 16 C s
393 -11.789136 15 C px 338 11.518941 13 C s
176 -10.471089 7 C s 149 -9.799833 6 C s
41 -9.430465 2 C s 392 9.360235 15 C s
530 9.105754 23 H s 43 -8.688444 2 C py
Vector 100 Occ=0.000000D+00 E= 1.558606D-01
MO Center= 2.5D-01, -1.4D+00, 2.2D-04, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
421 8.935478 16 C py 286 -8.438909 11 C py
394 -8.061931 15 C py 151 -7.686733 6 C py
540 7.610629 24 H s 257 -7.565638 10 C s
446 -7.150624 17 C s 176 6.181264 7 C s
392 5.446445 15 C s 205 -5.258560 8 C py
Vector 101 Occ=0.000000D+00 E= 1.580113D-01
MO Center= 7.3D-01, 1.9D+00, -4.9D-05, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 14.469939 4 C s 97 -10.615678 4 C py
419 9.506230 16 C s 510 9.541090 21 H s
149 -8.694768 6 C s 338 -7.628279 13 C s
284 -6.816738 11 C s 448 6.640008 17 C py
176 6.108788 7 C s 500 -6.070601 20 H s
Vector 102 Occ=0.000000D+00 E= 1.629377D-01
MO Center= 3.0D-01, -3.2D-01, -7.4D-04, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 13.247234 15 C s 419 -10.968296 16 C s
338 9.809224 13 C s 68 9.579426 3 C s
259 9.511045 10 C py 176 -8.639826 7 C s
43 -8.348302 2 C py 122 -8.108100 5 C s
257 7.664580 10 C s 178 7.412513 7 C py
Vector 103 Occ=0.000000D+00 E= 1.664481D-01
MO Center= 4.6D-01, -1.5D-01, -3.8D-03, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 21.279263 3 C s 122 -19.227024 5 C s
95 18.288787 4 C s 392 16.969260 15 C s
149 -16.288971 6 C s 284 -15.737938 11 C s
340 15.123714 13 C py 124 -11.811126 5 C py
96 10.851950 4 C px 177 9.848986 7 C px
Vector 104 Occ=0.000000D+00 E= 1.690465D-01
MO Center= 8.8D-02, -1.5D-01, -3.6D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 2.678312 17 C pz 287 -2.641167 11 C pz
179 2.522126 7 C pz 152 2.091272 6 C pz
260 -1.677671 10 C pz 341 1.438204 13 C pz
422 -1.356672 16 C pz 44 -1.277701 2 C pz
125 -1.225081 5 C pz 206 -0.949806 8 C pz
Vector 105 Occ=0.000000D+00 E= 1.701722D-01
MO Center= 5.6D-01, 7.6D-01, 6.3D-03, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -18.076835 16 C s 338 16.771963 13 C s
420 -12.384966 16 C px 394 -12.320867 15 C py
393 -11.976690 15 C px 151 -11.199128 6 C py
286 -10.639350 11 C py 96 -8.590424 4 C px
446 -7.857250 17 C s 149 7.751843 6 C s
Vector 106 Occ=0.000000D+00 E= 1.731652D-01
MO Center= -5.8D-01, 3.3D-01, 1.1D-03, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 42.747729 4 C s 69 -18.721226 3 C px
420 -16.106003 16 C px 149 -15.700996 6 C s
41 -15.420045 2 C s 43 -14.688136 2 C py
392 14.502728 15 C s 448 12.094728 17 C py
338 11.465804 13 C s 393 -11.442141 15 C px
Vector 107 Occ=0.000000D+00 E= 1.745621D-01
MO Center= 4.6D-01, -2.5D-02, 1.8D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 6.219364 10 C pz 287 -4.799069 11 C pz
341 4.062560 13 C pz 206 -4.010511 8 C pz
395 -3.653782 15 C pz 71 -2.848891 3 C pz
179 2.482519 7 C pz 422 2.400708 16 C pz
449 -1.997522 17 C pz 98 1.939642 4 C pz
Vector 108 Occ=0.000000D+00 E= 1.778426D-01
MO Center= -1.3D-01, -1.2D-01, 9.8D-05, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 4.153206 16 C pz 449 -3.445481 17 C pz
206 3.060095 8 C pz 395 -2.994105 15 C pz
152 2.910915 6 C pz 125 -2.818069 5 C pz
341 1.957988 13 C pz 98 1.744831 4 C pz
179 -1.724061 7 C pz 44 -1.611637 2 C pz
Vector 109 Occ=0.000000D+00 E= 1.866968D-01
MO Center= -3.6D-02, -2.5D-01, -7.8D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 11.884337 13 C s 419 -9.941291 16 C s
176 -8.329656 7 C s 43 -8.221427 2 C py
41 -7.641730 2 C s 69 -7.359760 3 C px
258 -7.252155 10 C px 393 -7.095175 15 C px
340 -6.841954 13 C py 95 5.912563 4 C s
Vector 110 Occ=0.000000D+00 E= 1.891584D-01
MO Center= -6.7D-02, 2.0D+00, 1.9D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.227320 3 C s 392 10.518794 15 C s
122 -10.324685 5 C s 178 9.964644 7 C py
149 -9.304215 6 C s 70 8.857156 3 C py
257 8.305227 10 C s 500 -7.876092 20 H s
97 -7.459303 4 C py 43 -7.063005 2 C py
Vector 111 Occ=0.000000D+00 E= 1.894080D-01
MO Center= 4.4D-01, 1.5D-01, 2.0D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 6.585475 7 C pz 260 6.607106 10 C pz
287 -5.917749 11 C pz 152 -5.325227 6 C pz
125 4.683432 5 C pz 44 -4.588430 2 C pz
341 4.519967 13 C pz 98 -4.127203 4 C pz
449 -4.022347 17 C pz 71 3.885484 3 C pz
Vector 112 Occ=0.000000D+00 E= 2.044813D-01
MO Center= 2.2D-01, 1.4D-01, 4.6D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -2.726910 5 C pz 98 2.579324 4 C pz
71 -2.331641 3 C pz 422 -2.264112 16 C pz
449 2.272336 17 C pz 152 1.979971 6 C pz
395 1.645690 15 C pz 260 -1.635215 10 C pz
206 -1.523914 8 C pz 44 1.454864 2 C pz
Vector 113 Occ=0.000000D+00 E= 2.093632D-01
MO Center= -3.3D-01, -2.8D-01, -5.4D-04, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 16.098320 4 C s 392 9.572179 15 C s
419 -9.475212 16 C s 421 8.962959 16 C py
338 8.558828 13 C s 70 -8.215654 3 C py
149 -8.112599 6 C s 177 7.676693 7 C px
41 -7.456842 2 C s 259 7.413804 10 C py
Vector 114 Occ=0.000000D+00 E= 2.147168D-01
MO Center= 5.9D-02, -1.8D-01, -3.9D-05, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 46.661128 13 C s 419 -46.319215 16 C s
393 -29.166956 15 C px 176 -27.023823 7 C s
340 -26.220269 13 C py 284 26.074212 11 C s
41 -20.925419 2 C s 69 -20.503951 3 C px
394 -19.365338 15 C py 96 -18.622450 4 C px
Vector 115 Occ=0.000000D+00 E= 2.213976D-01
MO Center= -4.0D-01, 1.6D-01, 2.4D-04, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 25.944409 8 C py 257 24.807914 10 C s
68 23.481135 3 C s 176 -23.472116 7 C s
149 -22.871393 6 C s 122 -22.685547 5 C s
95 21.791653 4 C s 41 -18.569534 2 C s
446 15.974820 17 C s 286 15.039174 11 C py
Vector 116 Occ=0.000000D+00 E= 2.243735D-01
MO Center= -6.1D-02, -1.8D-01, -2.9D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -15.875097 5 C s 257 15.770692 10 C s
68 14.878593 3 C s 205 14.112254 8 C py
176 -13.531356 7 C s 258 -11.601884 10 C px
446 11.483098 17 C s 421 -8.908859 16 C py
177 8.498506 7 C px 393 8.278294 15 C px
Vector 117 Occ=0.000000D+00 E= 2.329993D-01
MO Center= -5.9D-01, -5.7D-01, -7.7D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 26.184569 4 C s 205 -23.474786 8 C py
257 -20.878568 10 C s 446 -20.592051 17 C s
420 -19.184025 16 C px 176 18.060153 7 C s
68 -17.184435 3 C s 122 14.575517 5 C s
151 -14.433739 6 C py 392 11.088141 15 C s
Vector 118 Occ=0.000000D+00 E= 2.331304D-01
MO Center= -2.5D-01, 2.0D-01, 6.3D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 -13.249767 7 C pz 260 12.761225 10 C pz
152 12.453580 6 C pz 287 -11.284859 11 C pz
44 7.261772 2 C pz 449 -6.701697 17 C pz
125 -5.953441 5 C pz 341 4.354249 13 C pz
71 -4.226000 3 C pz 98 3.670910 4 C pz
Vector 119 Occ=0.000000D+00 E= 2.412046D-01
MO Center= -7.5D-02, -3.5D-02, 1.3D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 28.071104 4 C s 149 -13.426394 6 C s
392 12.476541 15 C s 205 -10.799995 8 C py
43 -10.237149 2 C py 258 9.819476 10 C px
203 -8.880409 8 C s 446 -8.540073 17 C s
68 -8.130056 3 C s 257 -8.154769 10 C s
Vector 120 Occ=0.000000D+00 E= 2.464552D-01
MO Center= -2.4D-01, 2.1D+00, -1.7D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 45.975172 4 C s 69 -30.358125 3 C px
41 -29.882032 2 C s 151 22.999718 6 C py
149 -21.168994 6 C s 286 19.610416 11 C py
68 -17.384708 3 C s 96 -16.490268 4 C px
122 16.105696 5 C s 338 14.726939 13 C s
Vector 121 Occ=0.000000D+00 E= 2.490510D-01
MO Center= 2.7D-01, 3.8D-01, 1.2D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 15.808324 7 C px 338 10.973134 13 C s
95 10.845200 4 C s 419 -10.824276 16 C s
258 -10.507577 10 C px 392 9.868532 15 C s
257 9.421188 10 C s 176 -9.166639 7 C s
123 8.235050 5 C px 68 7.962251 3 C s
Vector 122 Occ=0.000000D+00 E= 2.522346D-01
MO Center= 1.1D+00, -5.8D-01, -7.7D-05, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 21.792389 11 C py 151 16.735029 6 C py
446 14.804371 17 C s 257 14.248333 10 C s
176 -12.965499 7 C s 420 11.094792 16 C px
205 10.920429 8 C py 394 9.292889 15 C py
41 -8.789815 2 C s 123 7.951800 5 C px
Vector 123 Occ=0.000000D+00 E= 2.557039D-01
MO Center= 8.5D-02, -1.8D-02, -3.6D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 31.383690 4 C s 392 21.293071 15 C s
446 -13.503999 17 C s 149 -11.952587 6 C s
259 11.750452 10 C py 69 -11.530624 3 C px
205 -11.555002 8 C py 43 -11.461786 2 C py
151 -11.317871 6 C py 420 -10.596311 16 C px
Vector 124 Occ=0.000000D+00 E= 2.600037D-01
MO Center= -3.4D-01, -2.8D-01, -1.0D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 34.280663 4 C s 151 -15.674033 6 C py
392 15.609388 15 C s 420 -15.252844 16 C px
286 -10.985780 11 C py 446 -10.878582 17 C s
203 -9.549894 8 C s 284 -9.100586 11 C s
149 -8.784987 6 C s 257 -8.719116 10 C s
Vector 125 Occ=0.000000D+00 E= 2.642099D-01
MO Center= -1.0D+00, 3.0D-01, -1.4D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
446 23.346923 17 C s 286 23.069756 11 C py
151 22.527039 6 C py 257 21.888535 10 C s
420 21.939576 16 C px 393 21.756585 15 C px
394 20.265551 15 C py 419 19.723946 16 C s
122 -19.593684 5 C s 68 19.075670 3 C s
Vector 126 Occ=0.000000D+00 E= 2.663662D-01
MO Center= -1.3D+00, -2.5D-01, 2.0D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 7.478296 7 C pz 206 -5.812474 8 C pz
260 5.828983 10 C pz 152 -4.720156 6 C pz
44 -3.936381 2 C pz 449 -3.404447 17 C pz
125 2.003766 5 C pz 71 1.538857 3 C pz
476 1.536811 18 O pz 17 1.358873 1 O pz
Vector 127 Occ=0.000000D+00 E= 2.721334D-01
MO Center= -4.5D-03, 4.1D-01, 6.4D-06, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.245082 2 C pz 341 -4.149971 13 C pz
287 3.380884 11 C pz 152 -2.378970 6 C pz
179 -2.316468 7 C pz 71 -2.074820 3 C pz
395 2.045961 15 C pz 206 1.709649 8 C pz
17 -1.642271 1 O pz 368 1.467545 14 O pz
Vector 128 Occ=0.000000D+00 E= 2.749580D-01
MO Center= 4.2D-01, 4.0D-01, 1.2D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 25.213599 4 C s 41 -19.832363 2 C s
69 -16.818746 3 C px 176 -16.139736 7 C s
338 16.102072 13 C s 286 15.097668 11 C py
419 -14.828088 16 C s 43 -12.429468 2 C py
149 -11.265433 6 C s 205 11.232276 8 C py
Vector 129 Occ=0.000000D+00 E= 2.771176D-01
MO Center= -1.2D+00, -7.1D-01, 6.4D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 6.293610 17 C pz 260 -5.178768 10 C pz
44 -4.649244 2 C pz 179 4.020215 7 C pz
422 -3.415679 16 C pz 395 2.223750 15 C pz
341 -2.055226 13 C pz 71 1.945882 3 C pz
476 -1.946240 18 O pz 17 1.560866 1 O pz
Vector 130 Occ=0.000000D+00 E= 2.817553D-01
MO Center= 5.8D-01, 3.0D-01, -2.3D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 21.313786 4 C s 151 -14.586608 6 C py
258 12.187987 10 C px 149 -11.266798 6 C s
392 10.984265 15 C s 284 -10.506425 11 C s
285 -8.931965 11 C px 124 -8.631815 5 C py
97 -8.271808 4 C py 176 7.891918 7 C s
Vector 131 Occ=0.000000D+00 E= 2.876665D-01
MO Center= -6.2D-01, -2.4D-01, 4.1D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 33.326561 4 C s 68 -29.908333 3 C s
122 22.667326 5 C s 419 18.431603 16 C s
257 -16.980193 10 C s 205 -16.832978 8 C py
69 -16.403948 3 C px 176 15.587647 7 C s
448 15.338463 17 C py 285 14.463322 11 C px
Vector 132 Occ=0.000000D+00 E= 2.915535D-01
MO Center= 4.6D-01, -3.7D-01, 8.0D-05, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 20.826512 16 C s 151 19.069941 6 C py
286 15.628357 11 C py 338 -15.592663 13 C s
394 13.412917 15 C py 150 -10.945740 6 C px
420 10.840344 16 C px 68 -10.434457 3 C s
149 -8.300888 6 C s 446 7.616477 17 C s
Vector 133 Occ=0.000000D+00 E= 2.957070D-01
MO Center= 1.2D+00, -4.0D-01, 9.2D-04, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 28.190889 4 C s 41 -19.523615 2 C s
69 -18.947115 3 C px 286 17.126970 11 C py
68 -16.648354 3 C s 340 -16.244171 13 C py
96 -16.064520 4 C px 338 15.927666 13 C s
419 -13.731137 16 C s 393 -13.095072 15 C px
Vector 134 Occ=0.000000D+00 E= 2.993431D-01
MO Center= -1.4D+00, -7.6D-02, 3.3D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 4.643098 8 C pz 449 -3.038917 17 C pz
233 -2.432450 9 O pz 44 -2.244813 2 C pz
422 1.738345 16 C pz 179 -1.527851 7 C pz
476 1.396282 18 O pz 314 -1.246774 12 O pz
341 1.249262 13 C pz 17 1.199681 1 O pz
Vector 135 Occ=0.000000D+00 E= 3.017390D-01
MO Center= 1.4D-01, 1.4D+00, -1.0D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 33.253038 4 C s 69 -13.466115 3 C px
257 -13.312301 10 C s 448 11.604708 17 C py
96 -11.544580 4 C px 178 -11.025389 7 C py
122 10.922258 5 C s 420 -10.946406 16 C px
151 -10.643798 6 C py 176 10.195765 7 C s
Vector 136 Occ=0.000000D+00 E= 3.050949D-01
MO Center= 1.1D+00, -5.4D-01, -1.3D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 23.400964 11 C py 68 -17.709555 3 C s
69 -17.689317 3 C px 96 -17.121293 4 C px
95 16.163404 4 C s 151 15.291276 6 C py
41 -14.944705 2 C s 43 -13.334784 2 C py
122 12.950209 5 C s 284 12.941770 11 C s
Vector 137 Occ=0.000000D+00 E= 3.074634D-01
MO Center= -1.9D-01, -5.9D-01, 1.5D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 17.448648 11 C py 420 16.185068 16 C px
151 15.371384 6 C py 419 14.235016 16 C s
338 -11.877851 13 C s 446 11.754950 17 C s
258 11.093677 10 C px 177 -9.664991 7 C px
394 8.941876 15 C py 149 -8.781230 6 C s
Vector 138 Occ=0.000000D+00 E= 3.146582D-01
MO Center= 7.7D-01, -3.4D-01, -3.0D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 19.586175 4 C s 393 -13.993510 15 C px
420 -13.014355 16 C px 151 -12.340235 6 C py
340 -11.886634 13 C py 69 -11.242864 3 C px
448 11.117585 17 C py 446 -10.787898 17 C s
257 -8.944193 10 C s 43 -8.696248 2 C py
Vector 139 Occ=0.000000D+00 E= 3.199555D-01
MO Center= 1.0D+00, -4.9D-02, -4.8D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
393 -13.824762 15 C px 122 13.432395 5 C s
340 -13.333636 13 C py 394 -12.031363 15 C py
68 -11.476419 3 C s 419 -10.908935 16 C s
338 10.745015 13 C s 96 -10.322491 4 C px
421 9.906194 16 C py 446 -9.287118 17 C s
Vector 140 Occ=0.000000D+00 E= 3.205548D-01
MO Center= -4.0D-01, 6.4D-01, -2.5D-04, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 56.779401 4 C s 338 39.373159 13 C s
43 -38.872814 2 C py 419 -34.431829 16 C s
69 -33.437540 3 C px 392 30.768450 15 C s
420 -30.198796 16 C px 393 -28.897555 15 C px
41 -25.831705 2 C s 149 -23.407940 6 C s
Vector 141 Occ=0.000000D+00 E= 3.221370D-01
MO Center= -3.0D-01, 4.5D-01, -1.1D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 40.804457 4 C s 257 -27.414957 10 C s
176 26.551227 7 C s 151 -26.416406 6 C py
284 -19.435383 11 C s 448 17.714169 17 C py
205 -17.426541 8 C py 446 -17.169610 17 C s
97 -16.647511 4 C py 392 15.776180 15 C s
Vector 142 Occ=0.000000D+00 E= 3.255383D-01
MO Center= -1.2D-01, -4.8D-01, -1.7D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 35.583134 16 C s 338 -32.595491 13 C s
68 -30.070616 3 C s 176 28.686017 7 C s
95 -25.292557 4 C s 177 -25.311299 7 C px
257 -24.965526 10 C s 205 -23.699317 8 C py
122 21.698930 5 C s 258 21.055981 10 C px
Vector 143 Occ=0.000000D+00 E= 3.322749D-01
MO Center= 2.4D+00, -8.6D-01, -5.5D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 9.673918 11 C pz 341 -8.489444 13 C pz
260 -6.377812 10 C pz 395 3.997545 15 C pz
449 3.371161 17 C pz 314 -2.993524 12 O pz
368 2.723364 14 O pz 422 -2.640965 16 C pz
98 -0.629691 4 C pz 71 0.611973 3 C pz
Vector 144 Occ=0.000000D+00 E= 3.411823D-01
MO Center= 7.7D-01, -1.4D-01, -9.4D-06, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 14.220531 10 C py 68 11.796739 3 C s
392 11.288065 15 C s 419 -11.308177 16 C s
122 -9.667867 5 C s 178 8.811105 7 C py
393 -7.969349 15 C px 284 -7.605104 11 C s
285 -7.529239 11 C px 421 7.332612 16 C py
Vector 145 Occ=0.000000D+00 E= 3.456351D-01
MO Center= -2.0D-02, 5.9D-01, 1.4D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 19.673946 13 C py 420 19.229443 16 C px
338 -17.752444 13 C s 122 -17.545299 5 C s
419 17.451090 16 C s 151 16.556385 6 C py
96 15.217854 4 C px 68 15.066949 3 C s
394 14.725577 15 C py 393 14.268992 15 C px
Vector 146 Occ=0.000000D+00 E= 3.469255D-01
MO Center= -1.5D+00, -1.8D-01, -1.6D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 17.992863 11 C py 151 17.292453 6 C py
284 9.933473 11 C s 473 9.189786 18 O s
176 -8.978573 7 C s 257 8.525606 10 C s
14 -8.193620 1 O s 69 -7.243889 3 C px
446 6.840000 17 C s 420 6.733531 16 C px
Vector 147 Occ=0.000000D+00 E= 3.574220D-01
MO Center= 2.3D-01, 4.7D-01, -9.2D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 11.685736 6 C py 257 10.297794 10 C s
393 10.274199 15 C px 258 -8.910679 10 C px
446 8.084562 17 C s 340 7.772590 13 C py
95 -7.677677 4 C s 122 -7.634278 5 C s
96 7.513112 4 C px 176 -7.278019 7 C s
Vector 148 Occ=0.000000D+00 E= 3.734118D-01
MO Center= -2.9D-01, -6.1D-01, 2.3D-04, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 12.594851 7 C px 421 10.953656 16 C py
285 -10.057974 11 C px 204 -8.976934 8 C px
258 8.406096 10 C px 311 -7.496386 12 O s
540 7.398475 24 H s 340 7.320437 13 C py
448 -6.921319 17 C py 68 6.382599 3 C s
Vector 149 Occ=0.000000D+00 E= 3.756506D-01
MO Center= 5.3D-01, 1.5D-01, -2.6D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 13.812876 8 C py 446 12.714284 17 C s
151 12.002213 6 C py 178 -12.029025 7 C py
259 -12.034663 10 C py 41 -11.734964 2 C s
95 10.936730 4 C s 150 -10.980856 6 C px
123 9.750087 5 C px 393 9.719513 15 C px
Vector 150 Occ=0.000000D+00 E= 3.820509D-01
MO Center= 4.1D-01, -2.2D-01, -2.1D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 23.760240 6 C s 122 19.419702 5 C s
205 -18.792775 8 C py 394 -18.057578 15 C py
68 -17.958505 3 C s 286 -17.668819 11 C py
95 -16.154323 4 C s 257 -16.020391 10 C s
446 -14.708134 17 C s 176 14.430144 7 C s
Vector 151 Occ=0.000000D+00 E= 3.908759D-01
MO Center= 1.7D-01, 3.4D-01, -1.8D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 -15.118891 8 C py 95 14.555549 4 C s
419 12.715139 16 C s 176 12.173888 7 C s
258 12.126339 10 C px 257 -10.640550 10 C s
177 -10.338221 7 C px 338 -9.493292 13 C s
68 -8.417844 3 C s 149 -7.934138 6 C s
Vector 152 Occ=0.000000D+00 E= 4.007714D-01
MO Center= -5.1D-01, -5.8D-02, -1.1D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 29.785692 4 C s 205 -25.758777 8 C py
392 23.180990 15 C s 176 19.137169 7 C s
284 -18.231103 11 C s 151 -17.612154 6 C py
446 -17.525960 17 C s 257 -16.368585 10 C s
97 -13.050464 4 C py 419 12.447001 16 C s
Vector 153 Occ=0.000000D+00 E= 4.103751D-01
MO Center= -6.0D-01, -5.1D-01, -5.8D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 34.323842 8 C py 257 22.514958 10 C s
68 21.377711 3 C s 446 20.477772 17 C s
176 -19.826278 7 C s 41 -14.217224 2 C s
122 -13.799232 5 C s 259 -12.956169 10 C py
473 -12.482593 18 O s 419 -11.597771 16 C s
Vector 154 Occ=0.000000D+00 E= 4.224586D-01
MO Center= -8.0D-01, -3.6D-01, -3.3D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 16.636494 8 C py 446 10.935509 17 C s
176 -10.170420 7 C s 257 9.359991 10 C s
41 -7.522910 2 C s 447 -7.308309 17 C px
95 -6.732795 4 C s 420 6.736405 16 C px
151 6.564980 6 C py 392 -6.520481 15 C s
Vector 155 Occ=0.000000D+00 E= 4.243511D-01
MO Center= -3.5D-01, 4.3D-01, -2.1D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 15.945705 4 C s 393 -11.695879 15 C px
43 -9.516665 2 C py 151 -9.561761 6 C py
14 -9.210814 1 O s 178 8.950250 7 C py
203 -8.843609 8 C s 338 8.850411 13 C s
420 -8.754694 16 C px 340 -8.627015 13 C py
Vector 156 Occ=0.000000D+00 E= 4.333102D-01
MO Center= -1.9D-01, 4.7D-01, -9.4D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 17.996118 8 C py 95 15.607723 4 C s
258 -14.747192 10 C px 177 14.034404 7 C px
419 -13.851329 16 C s 41 -12.347974 2 C s
68 11.974286 3 C s 176 -11.317755 7 C s
338 11.187834 13 C s 257 10.638786 10 C s
Vector 157 Occ=0.000000D+00 E= 4.469713D-01
MO Center= 2.5D-01, -6.7D-01, -7.2D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 14.486902 4 C s 43 -12.589263 2 C py
69 -9.447210 3 C px 205 -8.863627 8 C py
394 -8.726142 15 C py 392 8.164890 15 C s
178 7.688014 7 C py 151 -7.630935 6 C py
421 7.522746 16 C py 258 7.476982 10 C px
Vector 158 Occ=0.000000D+00 E= 4.520652D-01
MO Center= 4.4D-01, -5.0D-01, -3.3D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 22.080957 4 C s 205 -15.662939 8 C py
151 -14.138403 6 C py 446 -12.186753 17 C s
257 -11.667876 10 C s 392 10.738999 15 C s
420 -10.582960 16 C px 176 10.323051 7 C s
43 -9.344501 2 C py 448 8.963884 17 C py
Vector 159 Occ=0.000000D+00 E= 4.634708D-01
MO Center= -2.1D-02, 4.3D-01, 5.4D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 16.493382 11 C py 284 14.202375 11 C s
340 -12.593612 13 C py 69 -11.966086 3 C px
258 11.748644 10 C px 177 -11.644136 7 C px
68 -11.410378 3 C s 41 -9.442746 2 C s
176 -9.388359 7 C s 97 8.942583 4 C py
Vector 160 Occ=0.000000D+00 E= 4.810787D-01
MO Center= -5.7D-01, -3.0D-01, -8.3D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 21.984155 4 C s 151 -14.607821 6 C py
420 -13.879693 16 C px 446 -13.776540 17 C s
205 -12.679627 8 C py 43 -12.404271 2 C py
393 -12.139309 15 C px 257 -11.195805 10 C s
448 10.768541 17 C py 203 -10.085318 8 C s
Vector 161 Occ=0.000000D+00 E= 4.840430D-01
MO Center= 5.9D-01, 1.9D+00, 3.7D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 2.418739 6 C pz 44 1.894904 2 C pz
179 -1.613135 7 C pz 125 -1.540615 5 C pz
71 -1.251727 3 C pz 98 0.622305 4 C pz
260 0.592031 10 C pz 206 -0.560804 8 C pz
314 -0.466286 12 O pz 17 -0.425158 1 O pz
Vector 162 Occ=0.000000D+00 E= 5.022363D-01
MO Center= 9.5D-02, -3.8D-01, 2.7D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 1.966666 17 C pz 260 -1.387389 10 C pz
44 1.235880 2 C pz 287 1.179290 11 C pz
422 -1.046492 16 C pz 206 -0.658885 8 C pz
148 0.630026 6 C pz 314 -0.545166 12 O pz
71 -0.539809 3 C pz 233 0.494348 9 O pz
Vector 163 Occ=0.000000D+00 E= 5.073774D-01
MO Center= 2.8D-01, -8.6D-01, 2.1D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.059597 8 C pz 422 0.972387 16 C pz
449 -0.918943 17 C pz 179 -0.752206 7 C pz
287 -0.743873 11 C pz 71 0.594198 3 C pz
283 0.596484 11 C pz 148 0.465752 6 C pz
67 -0.321532 3 C pz 279 -0.322829 11 C pz
Vector 164 Occ=0.000000D+00 E= 5.105874D-01
MO Center= 3.3D-01, 2.5D+00, -3.5D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 8.845131 10 C px 178 6.550262 7 C py
177 -5.597215 7 C px 259 5.137681 10 C py
205 -4.782985 8 C py 313 4.799797 12 O py
145 4.735894 6 C s 42 4.553370 2 C px
43 -4.484303 2 C py 286 4.480640 11 C py
Vector 165 Occ=0.000000D+00 E= 5.168911D-01
MO Center= 8.9D-01, -1.8D+00, 5.9D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.965074 3 C s 122 -12.028902 5 C s
177 12.079455 7 C px 258 -10.461118 10 C px
340 9.949462 13 C py 257 9.884962 10 C s
205 9.384538 8 C py 69 8.342400 3 C px
96 7.810070 4 C px 393 7.684170 15 C px
Vector 166 Occ=0.000000D+00 E= 5.216861D-01
MO Center= 2.0D-01, 1.8D+00, 5.9D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.852463 11 C pz 206 0.745615 8 C pz
94 0.735460 4 C pz 67 0.721998 3 C pz
341 -0.614172 13 C pz 422 0.578815 16 C pz
260 -0.556609 10 C pz 98 -0.546787 4 C pz
63 -0.477939 3 C pz 90 -0.449404 4 C pz
Vector 167 Occ=0.000000D+00 E= 5.256648D-01
MO Center= 4.4D-01, 5.6D-01, -5.4D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 6.055844 5 C px 259 5.735183 10 C py
392 5.358638 15 C s 149 -5.269491 6 C s
42 -5.121942 2 C px 95 5.034310 4 C s
177 5.054646 7 C px 520 -4.267208 22 H s
340 3.958557 13 C py 549 -3.882418 25 H s
Vector 168 Occ=0.000000D+00 E= 5.294423D-01
MO Center= 5.9D-01, -1.5D+00, -1.6D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.457016 8 C pz 395 -0.772355 15 C pz
418 0.772778 16 C pz 391 0.645331 15 C pz
44 -0.631248 2 C pz 341 0.606081 13 C pz
71 0.600824 3 C pz 260 -0.561605 10 C pz
121 0.487256 5 C pz 179 -0.471157 7 C pz
Vector 169 Occ=0.000000D+00 E= 5.380780D-01
MO Center= 5.8D-01, 1.7D+00, -9.2D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 11.318327 16 C s 338 -10.074174 13 C s
393 9.328133 15 C px 340 5.873362 13 C py
176 5.470642 7 C s 178 -5.387153 7 C py
96 5.310042 4 C px 43 5.259262 2 C py
97 5.225301 4 C py 151 5.146730 6 C py
Vector 170 Occ=0.000000D+00 E= 5.505626D-01
MO Center= 4.3D-01, 2.0D+00, 1.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.650776 7 C pz 152 -1.645217 6 C pz
71 1.610343 3 C pz 206 -1.553504 8 C pz
44 -1.397102 2 C pz 287 1.051171 11 C pz
121 1.041912 5 C pz 98 -1.005767 4 C pz
67 -0.986505 3 C pz 341 -0.735588 13 C pz
Vector 171 Occ=0.000000D+00 E= 5.552895D-01
MO Center= 3.4D-02, -3.3D-01, 9.8D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.561617 3 C s 122 -9.630751 5 C s
258 -8.562308 10 C px 421 -6.895736 16 C py
151 -6.390331 6 C py 177 5.934699 7 C px
178 5.520020 7 C py 257 5.283889 10 C s
394 5.084456 15 C py 447 4.976830 17 C px
Vector 172 Occ=0.000000D+00 E= 5.616256D-01
MO Center= -2.4D-01, 5.6D-01, -1.2D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 26.645430 4 C s 419 17.141017 16 C s
176 14.610641 7 C s 257 -14.003147 10 C s
338 -13.377158 13 C s 258 12.714462 10 C px
205 -12.584803 8 C py 68 -12.371644 3 C s
149 -12.329836 6 C s 69 -9.370783 3 C px
Vector 173 Occ=0.000000D+00 E= 5.653821D-01
MO Center= 1.4D-02, -3.5D-01, -8.6D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.101447 3 C s 419 -17.094175 16 C s
122 -14.302399 5 C s 338 12.652263 13 C s
176 -11.459999 7 C s 392 11.107115 15 C s
257 10.496890 10 C s 258 -10.350316 10 C px
178 9.622048 7 C py 259 9.354410 10 C py
Vector 174 Occ=0.000000D+00 E= 5.752167D-01
MO Center= 5.9D-01, -2.0D+00, 1.6D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -3.834233 11 C pz 260 3.684101 10 C pz
395 -2.663180 15 C pz 341 2.634046 13 C pz
422 2.339670 16 C pz 449 -1.893969 17 C pz
152 1.449864 6 C pz 206 -1.132311 8 C pz
391 1.061532 15 C pz 337 0.888585 13 C pz
Vector 175 Occ=0.000000D+00 E= 5.764138D-01
MO Center= -8.5D-01, 4.2D-01, 8.4D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 31.753735 4 C s 69 -18.781343 3 C px
420 -15.127318 16 C px 43 -14.029722 2 C py
41 -12.726849 2 C s 338 12.086291 13 C s
448 11.170319 17 C py 393 -10.596316 15 C px
96 -10.511418 4 C px 149 -10.329232 6 C s
Vector 176 Occ=0.000000D+00 E= 5.776165D-01
MO Center= -3.4D-01, 5.5D-01, -3.4D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.403477 3 C s 95 8.219925 4 C s
151 -7.926139 6 C py 16 7.772436 1 O py
420 -7.784186 16 C px 122 7.596961 5 C s
340 -7.411509 13 C py 258 7.144594 10 C px
257 -7.028345 10 C s 96 -6.420647 4 C px
Vector 177 Occ=0.000000D+00 E= 5.890213D-01
MO Center= -3.6D-01, 3.3D-01, 5.4D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 4.316108 10 C pz 179 2.353757 7 C pz
206 -2.169617 8 C pz 449 -1.943076 17 C pz
287 -1.862316 11 C pz 152 -1.520265 6 C pz
202 -1.199702 8 C pz 94 -1.086523 4 C pz
98 0.708861 4 C pz 44 -0.642024 2 C pz
Vector 178 Occ=0.000000D+00 E= 5.893012D-01
MO Center= -1.6D-01, 4.7D-01, 3.3D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 5.335408 7 C pz 44 -2.921148 2 C pz
152 -2.330878 6 C pz 125 1.388380 5 C pz
449 1.392753 17 C pz 260 -1.365581 10 C pz
71 1.356381 3 C pz 98 -1.309654 4 C pz
206 -1.229605 8 C pz 40 -0.891335 2 C pz
Vector 179 Occ=0.000000D+00 E= 5.959778D-01
MO Center= -1.1D+00, -4.7D-01, -8.3D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 26.160669 11 C py 151 22.771889 6 C py
446 15.467780 17 C s 41 -14.585522 2 C s
176 -13.616732 7 C s 257 13.319609 10 C s
420 11.634281 16 C px 149 -10.979135 6 C s
284 10.938490 11 C s 69 -10.241032 3 C px
Vector 180 Occ=0.000000D+00 E= 6.014953D-01
MO Center= 8.2D-02, -6.6D-03, 1.7D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 9.396259 4 C s 149 -8.638313 6 C s
392 6.861605 15 C s 43 -5.021829 2 C py
286 5.027012 11 C py 123 4.245032 5 C px
257 3.772545 10 C s 388 -3.742652 15 C s
421 3.674726 16 C py 124 -3.536520 5 C py
Vector 181 Occ=0.000000D+00 E= 6.051567D-01
MO Center= -5.3D-01, 1.6D-01, 8.5D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.837363 3 C s 122 -8.724263 5 C s
176 -8.761149 7 C s 257 8.663676 10 C s
285 -8.398049 11 C px 16 7.265546 1 O py
392 7.016208 15 C s 149 -6.951657 6 C s
178 6.613276 7 C py 419 -6.419674 16 C s
Vector 182 Occ=0.000000D+00 E= 6.057828D-01
MO Center= 1.1D-01, 1.3D+00, -1.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 4.116531 10 C pz 287 -2.772075 11 C pz
449 -2.073134 17 C pz 206 -1.867487 8 C pz
341 1.520479 13 C pz 125 1.501796 5 C pz
422 1.442954 16 C pz 395 -1.255910 15 C pz
152 -1.226732 6 C pz 179 1.214686 7 C pz
Vector 183 Occ=0.000000D+00 E= 6.172050D-01
MO Center= 5.3D-01, -9.0D-01, -1.4D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 2.983868 10 C pz 179 2.960194 7 C pz
152 -2.250298 6 C pz 206 -2.179616 8 C pz
287 -2.056763 11 C pz 125 1.935309 5 C pz
98 -1.761550 4 C pz 341 1.539749 13 C pz
44 -1.394746 2 C pz 71 1.372761 3 C pz
Vector 184 Occ=0.000000D+00 E= 6.180887D-01
MO Center= -1.0D-01, 5.6D-01, 2.8D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 29.832321 7 C s 257 -29.444204 10 C s
286 -25.253354 11 C py 151 -24.925027 6 C py
205 -19.945541 8 C py 41 18.305325 2 C s
446 -18.371503 17 C s 338 -12.274678 13 C s
149 11.893265 6 C s 68 -11.737434 3 C s
Vector 185 Occ=0.000000D+00 E= 6.214623D-01
MO Center= -4.1D-01, -4.9D-01, 3.8D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 13.094434 13 C s 419 -12.942859 16 C s
393 -9.380398 15 C px 176 -8.800719 7 C s
43 -7.666215 2 C py 340 -7.146531 13 C py
259 5.770290 10 C py 69 -5.720511 3 C px
420 -5.718669 16 C px 95 5.644093 4 C s
Vector 186 Occ=0.000000D+00 E= 6.369574D-01
MO Center= 4.9D-01, -7.5D-01, -5.2D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 3.483507 10 C pz 287 -3.437783 11 C pz
179 -3.338905 7 C pz 152 3.088641 6 C pz
337 1.434113 13 C pz 44 1.219723 2 C pz
391 -1.211414 15 C pz 418 0.902937 16 C pz
67 -0.890875 3 C pz 94 0.875789 4 C pz
Vector 187 Occ=0.000000D+00 E= 6.380801D-01
MO Center= -4.1D-01, -7.0D-01, 7.5D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -13.039852 16 C s 338 12.740747 13 C s
420 -9.091271 16 C px 340 -8.860003 13 C py
393 -8.315096 15 C px 394 -6.761132 15 C py
149 6.250188 6 C s 284 6.046326 11 C s
124 5.570585 5 C py 69 -5.349092 3 C px
Vector 188 Occ=0.000000D+00 E= 6.387919D-01
MO Center= -1.9D-01, 2.4D-01, 5.0D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.746595 2 C pz 422 -1.610077 16 C pz
449 1.603659 17 C pz 71 -1.571274 3 C pz
287 1.430132 11 C pz 40 -1.300848 2 C pz
260 -1.274184 10 C pz 395 1.243322 15 C pz
341 -1.175495 13 C pz 445 -1.177297 17 C pz
Vector 189 Occ=0.000000D+00 E= 6.445494D-01
MO Center= -5.7D-01, 1.2D+00, -1.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 13.570607 4 C s 69 -10.628583 3 C px
41 -8.771352 2 C s 338 7.031849 13 C s
419 -5.623536 16 C s 68 -5.398814 3 C s
393 -5.379701 15 C px 39 5.247204 2 C py
122 5.196540 5 C s 43 -4.969768 2 C py
Vector 190 Occ=0.000000D+00 E= 6.445935D-01
MO Center= 3.1D-01, 4.2D-01, 9.9D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 4.227421 4 C s 69 -3.301454 3 C px
41 -2.711870 2 C s 338 2.179882 13 C s
152 1.817024 6 C pz 419 -1.746717 16 C s
287 -1.722811 11 C pz 68 -1.695031 3 C s
39 1.667625 2 C py 393 -1.675700 15 C px
Vector 191 Occ=0.000000D+00 E= 6.566543D-01
MO Center= -8.1D-01, 4.0D-01, 7.0D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 -1.634122 8 C pz 179 1.599080 7 C pz
202 1.518958 8 C pz 449 1.411940 17 C pz
422 -1.154837 16 C pz 287 1.007401 11 C pz
71 -0.994838 3 C pz 152 -0.959556 6 C pz
40 -0.865107 2 C pz 98 0.716703 4 C pz
Vector 192 Occ=0.000000D+00 E= 6.647161D-01
MO Center= 1.0D+00, 1.3D+00, 1.4D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 14.864707 2 C s 95 -14.900312 4 C s
151 -14.874791 6 C py 176 14.839272 7 C s
338 -13.772182 13 C s 257 -12.585582 10 C s
419 10.747252 16 C s 70 10.632207 3 C py
286 -10.098826 11 C py 177 -10.001990 7 C px
Vector 193 Occ=0.000000D+00 E= 6.824594D-01
MO Center= 4.8D-01, 5.5D-01, -4.4D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 2.307959 7 C pz 260 -1.764252 10 C pz
287 1.649179 11 C pz 449 1.509143 17 C pz
152 -1.462728 6 C pz 44 -1.337283 2 C pz
341 -1.187260 13 C pz 422 -1.186240 16 C pz
283 -1.135102 11 C pz 445 -1.092442 17 C pz
Vector 194 Occ=0.000000D+00 E= 6.827479D-01
MO Center= 4.5D-01, -1.2D+00, 1.1D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 15.432614 6 C s 257 -13.088107 10 C s
122 12.934881 5 C s 394 -12.455977 15 C py
68 -11.786100 3 C s 95 -10.748476 4 C s
286 -10.557239 11 C py 340 -9.586167 13 C py
124 9.402394 5 C py 151 -9.187237 6 C py
Vector 195 Occ=0.000000D+00 E= 6.934022D-01
MO Center= 7.8D-02, 1.4D-01, 4.2D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 3.404776 10 C pz 287 -2.770577 11 C pz
152 2.518071 6 C pz 179 -2.389889 7 C pz
449 -2.366144 17 C pz 125 -1.298748 5 C pz
256 -1.267283 10 C pz 422 1.232533 16 C pz
341 1.195821 13 C pz 148 -1.185196 6 C pz
Vector 196 Occ=0.000000D+00 E= 6.976641D-01
MO Center= -1.9D-01, 2.6D+00, -3.5D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 26.127763 4 C s 392 18.138178 15 C s
149 -12.788630 6 C s 43 -11.971850 2 C py
284 -10.314523 11 C s 97 -9.442457 4 C py
203 -9.297028 8 C s 151 -8.646069 6 C py
420 -8.027572 16 C px 70 7.906503 3 C py
Vector 197 Occ=0.000000D+00 E= 7.090255D-01
MO Center= 6.8D-03, -7.6D-01, -4.7D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
393 7.966439 15 C px 95 -7.878863 4 C s
43 7.691977 2 C py 338 -7.376401 13 C s
419 7.059049 16 C s 421 -6.777596 16 C py
151 6.410157 6 C py 96 6.004266 4 C px
205 5.860456 8 C py 392 -5.719358 15 C s
Vector 198 Occ=0.000000D+00 E= 7.097359D-01
MO Center= 2.3D-01, 5.8D-01, 5.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 -4.565141 7 C pz 152 4.521402 6 C pz
260 4.089855 10 C pz 287 -4.074007 11 C pz
44 2.587712 2 C pz 125 -2.152636 5 C pz
175 1.880746 7 C pz 341 1.845911 13 C pz
71 -1.633525 3 C pz 449 -1.553346 17 C pz
Vector 199 Occ=0.000000D+00 E= 7.248213D-01
MO Center= 1.0D+00, -1.3D+00, 8.8D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 22.540847 4 C s 149 -14.663483 6 C s
176 -14.719893 7 C s 41 -14.061505 2 C s
286 13.474048 11 C py 257 12.326983 10 C s
43 -11.837410 2 C py 177 10.394434 7 C px
392 9.863410 15 C s 205 9.622978 8 C py
Vector 200 Occ=0.000000D+00 E= 7.289402D-01
MO Center= -9.0D-01, 6.5D-01, 1.1D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.048893 2 C pz 175 -1.045718 7 C pz
260 0.953715 10 C pz 179 -0.800533 7 C pz
287 -0.778159 11 C pz 67 -0.712606 3 C pz
152 0.658375 6 C pz 496 -0.544818 19 H pz
445 -0.534843 17 C pz 391 0.519115 15 C pz
Vector 201 Occ=0.000000D+00 E= 7.339812D-01
MO Center= 2.1D-01, 1.2D+00, -5.3D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 12.954311 7 C s 257 -12.445437 10 C s
95 10.575301 4 C s 68 -9.357576 3 C s
419 9.325496 16 C s 178 -9.027308 7 C py
96 -8.555020 4 C px 258 8.541021 10 C px
150 -8.445783 6 C px 122 8.386024 5 C s
Vector 202 Occ=0.000000D+00 E= 7.382874D-01
MO Center= 4.7D-01, 2.9D-01, 5.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.876004 10 C pz 287 -1.793865 11 C pz
148 -1.611063 6 C pz 314 1.369401 12 O pz
175 1.281273 7 C pz 206 -1.276596 8 C pz
283 -1.062477 11 C pz 256 0.927788 10 C pz
341 0.830839 13 C pz 40 -0.824296 2 C pz
Vector 203 Occ=0.000000D+00 E= 7.430371D-01
MO Center= -2.7D-01, -2.5D+00, -2.9D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 11.068130 10 C py 286 9.589237 11 C py
448 -9.414234 17 C py 151 8.761903 6 C py
420 8.387790 16 C px 421 8.331657 16 C py
95 -8.208501 4 C s 176 -8.063497 7 C s
178 6.739708 7 C py 257 6.669254 10 C s
Vector 204 Occ=0.000000D+00 E= 7.493270D-01
MO Center= 5.9D-01, 8.6D-01, 3.6D-05, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 28.468166 4 C s 149 -17.395682 6 C s
392 15.000053 15 C s 97 -11.529265 4 C py
43 -11.338982 2 C py 284 -9.658864 11 C s
203 -8.791026 8 C s 69 -7.272504 3 C px
394 6.728516 15 C py 448 6.503854 17 C py
Vector 205 Occ=0.000000D+00 E= 7.570968D-01
MO Center= -1.4D-01, -5.4D-01, 1.4D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -6.278586 7 C py 64 5.789071 3 C s
43 5.013822 2 C py 149 5.007077 6 C s
388 4.975820 15 C s 205 4.840612 8 C py
415 -4.801065 16 C s 392 -4.729635 15 C s
259 -4.455420 10 C py 201 4.377038 8 C py
Vector 206 Occ=0.000000D+00 E= 7.682735D-01
MO Center= 1.1D+00, 3.0D+00, 1.8D-04, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 16.754470 4 C s 257 -9.824608 10 C s
91 -9.154811 4 C s 178 -7.965377 7 C py
151 -7.921303 6 C py 176 7.170242 7 C s
68 -6.927885 3 C s 97 -6.647076 4 C py
149 -5.830406 6 C s 284 -5.852602 11 C s
Vector 207 Occ=0.000000D+00 E= 7.713509D-01
MO Center= 4.0D-01, -2.3D+00, 1.4D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 11.653445 13 C s 419 -11.148011 16 C s
95 8.260095 4 C s 393 -7.703191 15 C px
43 -7.226010 2 C py 420 -6.460517 16 C px
69 -6.108196 3 C px 388 -6.100728 15 C s
392 5.339293 15 C s 415 5.276147 16 C s
Vector 208 Occ=0.000000D+00 E= 7.735559D-01
MO Center= -5.1D-01, 7.5D-03, -1.2D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 1.268230 11 C pz 337 -0.882387 13 C pz
256 -0.632798 10 C pz 121 0.577504 5 C pz
496 0.516414 19 H pz 125 -0.492369 5 C pz
67 -0.478699 3 C pz 152 0.475638 6 C pz
556 -0.476672 25 H pz 148 -0.457727 6 C pz
Vector 209 Occ=0.000000D+00 E= 7.788775D-01
MO Center= 3.2D-01, -4.0D-01, -1.5D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 2.233204 10 C pz 283 -1.935316 11 C pz
202 -1.269642 8 C pz 337 1.113392 13 C pz
148 -1.088125 6 C pz 445 -0.952963 17 C pz
418 0.840096 16 C pz 179 0.785229 7 C pz
175 0.767702 7 C pz 391 -0.730086 15 C pz
Vector 210 Occ=0.000000D+00 E= 7.841515D-01
MO Center= 1.4D-01, 1.2D+00, -6.5D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 15.443556 4 C s 69 -10.712405 3 C px
286 8.623461 11 C py 41 -7.779419 2 C s
43 -7.335012 2 C py 64 6.613843 3 C s
68 -5.954355 3 C s 448 5.940046 17 C py
151 5.742689 6 C py 150 -5.674082 6 C px
Vector 211 Occ=0.000000D+00 E= 7.898693D-01
MO Center= 7.3D-01, -1.5D+00, -5.9D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 9.971952 4 C s 388 9.368243 15 C s
392 7.297523 15 C s 118 6.574930 5 C s
149 -5.316545 6 C s 336 5.091477 13 C py
420 -4.934517 16 C px 43 -4.405279 2 C py
340 4.163727 13 C py 124 -3.946550 5 C py
Vector 212 Occ=0.000000D+00 E= 7.964763D-01
MO Center= 2.1D-01, -4.2D-02, 4.3D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 9.675661 8 C py 176 -8.407071 7 C s
419 -8.096005 16 C s 95 7.605648 4 C s
257 7.228716 10 C s 338 7.064387 13 C s
41 -6.911230 2 C s 68 6.709003 3 C s
149 -5.736724 6 C s 122 -5.130152 5 C s
Vector 213 Occ=0.000000D+00 E= 8.046048D-01
MO Center= 2.3D-01, 1.0D+00, 3.6D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
393 10.963707 15 C px 68 10.684540 3 C s
340 10.101485 13 C py 338 -9.707404 13 C s
419 8.884922 16 C s 122 -8.830362 5 C s
96 8.150322 4 C px 69 8.041672 3 C px
205 7.523957 8 C py 420 7.409713 16 C px
Vector 214 Occ=0.000000D+00 E= 8.118774D-01
MO Center= 4.6D-01, 1.4D+00, -9.3D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 10.638278 8 C py 95 -9.347783 4 C s
258 -7.396826 10 C px 69 7.027095 3 C px
70 -6.990344 3 C py 43 5.962595 2 C py
68 5.719830 3 C s 392 -5.315369 15 C s
177 4.991042 7 C px 446 4.971355 17 C s
Vector 215 Occ=0.000000D+00 E= 8.157611D-01
MO Center= 3.1D-01, -1.4D+00, -2.2D-05, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.028898 6 C pz 175 -0.976215 7 C pz
418 0.970818 16 C pz 391 -0.839691 15 C pz
260 -0.832664 10 C pz 287 0.786115 11 C pz
202 0.625586 8 C pz 395 0.507478 15 C pz
341 -0.479674 13 C pz 422 -0.476067 16 C pz
Vector 216 Occ=0.000000D+00 E= 8.198726D-01
MO Center= -9.1D-01, 1.9D-01, -4.5D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.312367 8 C pz 256 -0.934560 10 C pz
175 -0.877298 7 C pz 94 -0.653372 4 C pz
496 -0.607853 19 H pz 556 -0.602519 25 H pz
283 0.564644 11 C pz 67 0.520594 3 C pz
391 -0.519851 15 C pz 314 -0.510190 12 O pz
Vector 217 Occ=0.000000D+00 E= 8.215656D-01
MO Center= 1.2D+00, 1.3D+00, -9.2D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 32.519028 4 C s 151 -22.782175 6 C py
420 -15.664364 16 C px 392 14.296207 15 C s
284 -13.094565 11 C s 448 12.439341 17 C py
393 -12.094882 15 C px 419 -11.412166 16 C s
203 -11.240979 8 C s 446 -11.126077 17 C s
Vector 218 Occ=0.000000D+00 E= 8.309028D-01
MO Center= -1.5D-01, 8.2D-02, 1.1D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 17.819116 4 C s 69 -9.508785 3 C px
43 -9.177596 2 C py 149 -8.403199 6 C s
286 8.395386 11 C py 199 7.242868 8 C s
392 7.231800 15 C s 41 -6.726245 2 C s
96 -6.601787 4 C px 203 -6.135932 8 C s
Vector 219 Occ=0.000000D+00 E= 8.366619D-01
MO Center= -1.9D-01, 7.1D-02, 3.9D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.912070 6 C pz 67 0.777658 3 C pz
94 -0.709444 4 C pz 418 -0.663387 16 C pz
391 0.614030 15 C pz 287 -0.603365 11 C pz
40 -0.564734 2 C pz 445 0.560267 17 C pz
125 -0.465101 5 C pz 213 0.425848 8 C d -1
Vector 220 Occ=0.000000D+00 E= 8.396218D-01
MO Center= 3.6D-01, 7.0D-01, -4.8D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.825639 2 C py 95 -9.393049 4 C s
146 -9.072310 6 C px 173 -7.892723 7 C px
118 7.565990 5 C s 281 7.169785 11 C px
336 -7.107814 13 C py 392 -7.058767 15 C s
65 7.022531 3 C px 149 6.492973 6 C s
Vector 221 Occ=0.000000D+00 E= 8.510557D-01
MO Center= 1.5D+00, -8.0D-01, -1.6D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 9.727702 11 C py 334 7.441053 13 C s
335 6.680740 13 C px 151 6.633061 6 C py
199 -6.353238 8 C s 365 -6.229343 14 O s
149 -5.763096 6 C s 389 -5.791509 15 C px
253 -5.603903 10 C s 68 -5.382849 3 C s
Vector 222 Occ=0.000000D+00 E= 8.740762D-01
MO Center= 5.9D-01, 7.3D-01, 3.4D-04, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 1.000428 13 C pz 391 -0.887249 15 C pz
283 -0.791153 11 C pz 418 0.730236 16 C pz
256 0.658663 10 C pz 121 -0.620717 5 C pz
445 -0.595965 17 C pz 148 0.495941 6 C pz
94 0.391033 4 C pz 161 -0.386773 6 C d 1
Vector 223 Occ=0.000000D+00 E= 8.768045D-01
MO Center= -4.6D-01, 3.6D-01, -1.1D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 11.977137 10 C py 178 10.816941 7 C py
176 -10.601151 7 C s 257 9.877125 10 C s
311 -8.941854 12 O s 338 8.193183 13 C s
95 -7.935528 4 C s 419 -7.716832 16 C s
448 -7.265318 17 C py 68 7.064483 3 C s
Vector 224 Occ=0.000000D+00 E= 8.772160D-01
MO Center= -2.0D-01, -8.4D-01, -4.1D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 9.774845 12 O s 444 -9.070335 17 C py
199 -7.095009 8 C s 416 7.124049 16 C px
178 6.960463 7 C py 259 6.547158 10 C py
176 -6.411645 7 C s 43 -6.316604 2 C py
146 -5.801319 6 C px 147 5.750881 6 C py
Vector 225 Occ=0.000000D+00 E= 8.849798D-01
MO Center= -7.1D-01, 2.1D-01, -3.9D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 11.716584 4 C s 281 -7.999489 11 C px
444 -7.527059 17 C py 230 6.882200 9 O s
255 -6.865586 10 C py 200 6.657515 8 C px
14 -6.469643 1 O s 473 -6.182275 18 O s
38 -6.040721 2 C px 254 -5.920696 10 C px
Vector 226 Occ=0.000000D+00 E= 9.086061D-01
MO Center= 2.8D-01, 7.1D-01, -3.1D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -9.861745 7 C py 151 9.105115 6 C py
286 9.074100 11 C py 313 9.112006 12 O py
392 -8.301447 15 C s 446 8.205815 17 C s
419 8.015655 16 C s 68 -7.723086 3 C s
200 -7.008078 8 C px 253 7.005591 10 C s
Vector 227 Occ=0.000000D+00 E= 9.143336D-01
MO Center= 1.6D-01, -6.9D-01, -9.2D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 9.326116 12 O py 443 -8.663595 17 C px
258 8.143789 10 C px 415 8.086796 16 C s
68 -7.687705 3 C s 254 7.480755 10 C px
281 7.461483 11 C px 392 -7.435700 15 C s
146 -7.279747 6 C px 473 -6.645481 18 O s
Vector 228 Occ=0.000000D+00 E= 9.192129D-01
MO Center= 3.0D-01, -3.9D-01, 2.3D-04, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.982721 7 C pz 337 -0.832085 13 C pz
40 -0.790621 2 C pz 67 0.769687 3 C pz
202 -0.745585 8 C pz 287 0.699587 11 C pz
260 -0.603469 10 C pz 314 -0.568298 12 O pz
283 0.536130 11 C pz 296 -0.429786 11 C d 1
Vector 229 Occ=0.000000D+00 E= 9.283965D-01
MO Center= -4.7D-02, 5.2D-01, 1.2D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 6.932594 7 C s 415 5.841738 16 C s
286 -5.605437 11 C py 151 -5.440341 6 C py
118 -5.037047 5 C s 285 -4.876137 11 C px
146 4.264202 6 C px 150 4.275710 6 C px
65 4.177323 3 C px 419 -4.057323 16 C s
Vector 230 Occ=0.000000D+00 E= 9.450533D-01
MO Center= -6.9D-01, 5.7D-01, -4.6D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 13.536429 8 C py 176 -9.361726 7 C s
419 -9.211088 16 C s 257 8.351409 10 C s
14 7.756813 1 O s 41 -7.588587 2 C s
338 7.049022 13 C s 68 6.151926 3 C s
446 5.878787 17 C s 280 4.964706 11 C s
Vector 231 Occ=0.000000D+00 E= 9.533666D-01
MO Center= -4.5D-01, -7.3D-01, 1.9D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 17.234115 4 C s 68 -12.744381 3 C s
420 -11.666020 16 C px 122 10.973358 5 C s
69 -10.496748 3 C px 205 -10.413059 8 C py
96 -10.056576 4 C px 285 8.593601 11 C px
340 -8.524219 13 C py 43 -8.308032 2 C py
Vector 232 Occ=0.000000D+00 E= 9.595282D-01
MO Center= 2.9D-01, 2.0D-01, -1.7D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 10.734643 11 C py 176 -9.452657 7 C s
41 -8.004332 2 C s 338 7.945626 13 C s
43 -7.726015 2 C py 311 -7.655073 12 O s
147 -7.269062 6 C py 257 7.037657 10 C s
419 -6.802843 16 C s 69 -6.431819 3 C px
Vector 233 Occ=0.000000D+00 E= 9.682040D-01
MO Center= -3.8D-01, 3.4D-01, -4.7D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.378533 7 C pz 40 -1.134166 2 C pz
256 1.070725 10 C pz 445 -1.002533 17 C pz
202 -0.920612 8 C pz 418 0.680787 16 C pz
67 0.646268 3 C pz 506 -0.616023 20 H pz
546 -0.609729 24 H pz 260 0.501121 10 C pz
Vector 234 Occ=0.000000D+00 E= 9.746631D-01
MO Center= 1.1D-01, 5.7D-01, 2.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 9.268495 6 C py 95 -7.276487 4 C s
38 -6.348385 2 C px 64 5.564865 3 C s
334 -5.459102 13 C s 282 -5.257872 11 C py
311 5.145235 12 O s 446 5.059133 17 C s
284 4.874764 11 C s 286 4.892272 11 C py
Vector 235 Occ=0.000000D+00 E= 9.766169D-01
MO Center= 1.7D-01, -1.1D+00, 6.1D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 10.183600 7 C s 205 -10.208955 8 C py
257 -9.801700 10 C s 443 9.396319 17 C px
281 -8.912799 11 C px 336 8.723166 13 C py
254 -8.363600 10 C px 415 -8.389505 16 C s
338 -8.137837 13 C s 446 -7.733488 17 C s
Vector 236 Occ=0.000000D+00 E= 9.979182D-01
MO Center= 5.8D-02, -2.4D-01, 3.6D-04, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 8.495537 4 C s 145 -5.661902 6 C s
149 -5.414051 6 C s 281 5.113387 11 C px
258 4.827449 10 C px 118 4.244145 5 C s
388 -4.159650 15 C s 392 4.147241 15 C s
473 3.983865 18 O s 204 -3.837690 8 C px
Vector 237 Occ=0.000000D+00 E= 9.996257D-01
MO Center= -5.6D-01, -1.9D-01, 8.0D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.827600 3 C s 258 -14.831302 10 C px
205 13.915237 8 C py 122 -13.528833 5 C s
257 12.075451 10 C s 177 11.705600 7 C px
176 -10.575052 7 C s 64 -8.431376 3 C s
282 -7.542453 11 C py 419 -7.527140 16 C s
Vector 238 Occ=0.000000D+00 E= 9.997419D-01
MO Center= 4.6D-01, -3.0D-01, -8.5D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 1.621499 10 C pz 148 1.594817 6 C pz
175 -1.228598 7 C pz 283 -1.177189 11 C pz
121 -1.131990 5 C pz 68 0.870930 3 C s
287 0.849760 11 C pz 391 0.831033 15 C pz
152 -0.768835 6 C pz 258 -0.752665 10 C px
Vector 239 Occ=0.000000D+00 E= 1.016025D+00
MO Center= 4.8D-04, -6.5D-01, -2.2D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 -10.156629 16 C s 151 10.023663 6 C py
280 -8.837166 11 C s 419 8.785516 16 C s
420 8.485423 16 C px 286 7.851653 11 C py
338 -7.814941 13 C s 393 7.245459 15 C px
442 7.072654 17 C s 145 6.934719 6 C s
Vector 240 Occ=0.000000D+00 E= 1.020714D+00
MO Center= 8.3D-01, 2.1D+00, 3.7D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.729525 4 C pz 121 -1.611070 5 C pz
67 -1.302719 3 C pz 152 1.161786 6 C pz
179 -1.148966 7 C pz 287 -0.854821 11 C pz
526 0.859033 22 H pz 418 0.826057 16 C pz
506 0.773007 20 H pz 391 -0.730319 15 C pz
Vector 241 Occ=0.000000D+00 E= 1.039541D+00
MO Center= 6.8D-01, 5.1D-01, -4.1D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -1.964791 11 C pz 260 1.799527 10 C pz
94 -1.395874 4 C pz 418 1.345204 16 C pz
391 -1.267737 15 C pz 67 1.247872 3 C pz
341 1.170921 13 C pz 314 1.086309 12 O pz
445 -1.012159 17 C pz 179 0.944616 7 C pz
Vector 242 Occ=0.000000D+00 E= 1.051911D+00
MO Center= 8.6D-01, 1.1D+00, 1.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 11.921207 5 C s 253 -11.547119 10 C s
172 -11.127369 7 C s 281 -10.661881 11 C px
64 9.844162 3 C s 37 -9.277791 2 C s
334 9.049202 13 C s 91 -8.631782 4 C s
146 -8.098616 6 C px 173 -7.790938 7 C px
Vector 243 Occ=0.000000D+00 E= 1.061473D+00
MO Center= -2.7D-01, -2.3D-01, -1.0D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 17.375065 8 C py 176 -14.343973 7 C s
257 14.310602 10 C s 68 12.021175 3 C s
419 -11.387655 16 C s 122 -9.319020 5 C s
338 9.281582 13 C s 446 9.149672 17 C s
64 -8.571423 3 C s 41 -7.716175 2 C s
Vector 244 Occ=0.000000D+00 E= 1.069852D+00
MO Center= 2.1D-01, -3.4D-01, -7.4D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.069067 2 C pz 179 -0.971258 7 C pz
175 -0.745171 7 C pz 546 -0.671442 24 H pz
44 0.637660 2 C pz 536 -0.600376 23 H pz
80 -0.551483 3 C d 1 121 0.537885 5 C pz
206 0.531811 8 C pz 67 -0.524126 3 C pz
Vector 245 Occ=0.000000D+00 E= 1.076367D+00
MO Center= 3.5D-01, 8.1D-01, -4.3D-04, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.975494 10 C pz 206 -1.765884 8 C pz
179 1.617725 7 C pz 148 -1.490441 6 C pz
287 -1.392707 11 C pz 175 1.065056 7 C pz
314 1.057928 12 O pz 121 0.910839 5 C pz
202 -0.824889 8 C pz 44 -0.797841 2 C pz
Vector 246 Occ=0.000000D+00 E= 1.094034D+00
MO Center= 7.7D-01, -2.1D-01, 2.7D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 19.106554 10 C s 172 16.044418 7 C s
442 -15.430763 17 C s 280 -14.765687 11 C s
334 13.947024 13 C s 145 -13.734663 6 C s
257 10.455423 10 C s 415 10.282476 16 C s
176 -9.822446 7 C s 205 9.361551 8 C py
Vector 247 Occ=0.000000D+00 E= 1.101405D+00
MO Center= 2.7D-02, -4.3D-02, -1.3D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.638086 10 C pz 287 -1.375655 11 C pz
418 1.084932 16 C pz 341 1.036215 13 C pz
445 -0.991352 17 C pz 67 -0.961933 3 C pz
256 0.962631 10 C pz 283 -0.928418 11 C pz
391 -0.891801 15 C pz 337 0.822044 13 C pz
Vector 248 Occ=0.000000D+00 E= 1.108634D+00
MO Center= -1.2D+00, -3.1D-01, -8.5D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 -14.000029 16 C s 280 13.189790 11 C s
334 -9.976551 13 C s 388 9.380110 15 C s
39 8.616655 2 C py 95 8.366724 4 C s
172 8.349409 7 C s 444 -7.377265 17 C py
442 7.102087 17 C s 254 -7.014895 10 C px
Vector 249 Occ=0.000000D+00 E= 1.113338D+00
MO Center= -1.3D+00, 7.8D-01, -7.3D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 23.293410 2 C s 442 13.650891 17 C s
174 -11.701963 7 C py 255 11.681940 10 C py
172 -9.384951 7 C s 39 -7.938843 2 C py
444 7.846411 17 C py 95 7.734451 4 C s
173 7.705892 7 C px 200 -7.429964 8 C px
Vector 250 Occ=0.000000D+00 E= 1.116932D+00
MO Center= -9.6D-01, 1.9D-01, -4.1D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 13.189125 10 C px 280 -12.007249 11 C s
64 11.536754 3 C s 176 10.798347 7 C s
257 -10.078026 10 C s 205 -9.500860 8 C py
172 9.449768 7 C s 37 -8.712725 2 C s
145 -8.170074 6 C s 442 8.027540 17 C s
Vector 251 Occ=0.000000D+00 E= 1.119323D+00
MO Center= -2.1D+00, 1.6D-01, 1.4D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.004604 2 C pz 449 1.809294 17 C pz
179 -1.601945 7 C pz 13 1.503467 1 O pz
472 1.382731 18 O pz 260 -1.365388 10 C pz
17 -1.203389 1 O pz 476 -1.182136 18 O pz
71 -0.850109 3 C pz 152 0.815676 6 C pz
Vector 252 Occ=0.000000D+00 E= 1.125652D+00
MO Center= -1.5D+00, -1.5D-01, 8.1D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.426212 2 C pz 449 -2.169901 17 C pz
179 -2.124952 7 C pz 260 1.894218 10 C pz
13 1.462325 1 O pz 472 -1.390819 18 O pz
17 -1.121847 1 O pz 476 1.094601 18 O pz
71 -1.024731 3 C pz 422 0.807885 16 C pz
Vector 253 Occ=0.000000D+00 E= 1.129236D+00
MO Center= -7.7D-01, -3.5D-01, 4.5D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 17.540456 7 C s 199 -14.412014 8 C s
205 -12.278378 8 C py 257 -11.604232 10 C s
176 11.498981 7 C s 281 9.600609 11 C px
419 9.556623 16 C s 280 -9.419053 11 C s
254 9.114063 10 C px 177 -8.866424 7 C px
Vector 254 Occ=0.000000D+00 E= 1.137604D+00
MO Center= -2.4D-01, -6.8D-01, 2.6D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.956504 10 C pz 206 -1.700205 8 C pz
449 -1.504180 17 C pz 229 -1.382139 9 O pz
341 1.283487 13 C pz 233 1.222229 9 O pz
364 1.004595 14 O pz 310 0.922627 12 O pz
287 -0.900681 11 C pz 422 0.846340 16 C pz
Vector 255 Occ=0.000000D+00 E= 1.147361D+00
MO Center= 3.3D-01, 3.0D-01, -4.5D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 25.784601 6 C s 91 22.693287 4 C s
388 -21.154077 15 C s 64 -20.439102 3 C s
118 -20.525023 5 C s 415 19.372067 16 C s
280 -17.548751 11 C s 334 16.752291 13 C s
253 16.519695 10 C s 172 -16.259149 7 C s
Vector 256 Occ=0.000000D+00 E= 1.153689D+00
MO Center= -5.7D-01, -9.4D-02, 7.0D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 22.263208 10 C s 201 15.946159 8 C py
173 15.461103 7 C px 145 -14.755182 6 C s
254 -11.762067 10 C px 118 10.645696 5 C s
147 -9.291841 6 C py 282 -8.874374 11 C py
442 -7.318719 17 C s 444 -7.095209 17 C py
Vector 257 Occ=0.000000D+00 E= 1.157983D+00
MO Center= 1.1D+00, -1.2D+00, 1.2D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
341 -3.005782 13 C pz 287 2.948914 11 C pz
449 1.613555 17 C pz 364 -1.520726 14 O pz
368 1.525303 14 O pz 260 -1.459034 10 C pz
395 1.464858 15 C pz 422 -1.268412 16 C pz
206 -1.072584 8 C pz 314 -1.028795 12 O pz
Vector 258 Occ=0.000000D+00 E= 1.164167D+00
MO Center= 1.5D+00, -3.5D-01, -1.4D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 10.985438 6 C s 172 -10.014446 7 C s
253 -9.359759 10 C s 280 9.064678 11 C s
335 7.103734 13 C px 415 -5.938293 16 C s
365 -5.848884 14 O s 118 -5.617063 5 C s
37 5.146895 2 C s 442 4.921404 17 C s
Vector 259 Occ=0.000000D+00 E= 1.173375D+00
MO Center= 5.7D-02, -7.0D-01, 5.5D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.991842 7 C pz 206 -1.964628 8 C pz
152 -1.399992 6 C pz 310 -1.267147 12 O pz
175 -1.211828 7 C pz 229 -1.195941 9 O pz
233 1.033122 9 O pz 256 -0.986114 10 C pz
445 0.985667 17 C pz 341 -0.919323 13 C pz
Vector 260 Occ=0.000000D+00 E= 1.194962D+00
MO Center= 5.8D-01, 5.0D-01, -5.4D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -22.082144 4 C s 253 21.826443 10 C s
172 20.747458 7 C s 64 20.532881 3 C s
280 -18.514299 11 C s 415 16.953245 16 C s
145 -15.054154 6 C s 442 -14.655987 17 C s
388 -13.556222 15 C s 37 -11.924335 2 C s
Vector 261 Occ=0.000000D+00 E= 1.203840D+00
MO Center= 1.7D-01, -7.8D-01, 2.4D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 8.413902 16 C s 253 -7.935886 10 C s
334 -7.480231 13 C s 91 7.347079 4 C s
95 -6.618744 4 C s 149 6.314613 6 C s
444 5.491367 17 C py 286 -5.437343 11 C py
176 5.212317 7 C s 257 -5.169730 10 C s
Vector 262 Occ=0.000000D+00 E= 1.216654D+00
MO Center= 9.5D-02, 1.1D+00, 7.2D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 9.063706 5 C s 388 9.015393 15 C s
172 8.511578 7 C s 334 -8.483116 13 C s
91 -7.669490 4 C s 201 -6.770825 8 C py
64 -6.134087 3 C s 37 5.414116 2 C s
286 -5.236586 11 C py 39 4.832998 2 C py
Vector 263 Occ=0.000000D+00 E= 1.219764D+00
MO Center= 1.1D+00, -1.1D+00, -1.2D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 2.337065 11 C pz 260 -2.039543 10 C pz
341 -2.008541 13 C pz 310 1.294611 12 O pz
337 1.179919 13 C pz 256 1.106906 10 C pz
283 -1.080887 11 C pz 395 0.906693 15 C pz
206 0.894334 8 C pz 364 -0.884435 14 O pz
Vector 264 Occ=0.000000D+00 E= 1.224403D+00
MO Center= 4.1D-01, -8.4D-01, 4.8D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 -17.812303 16 C s 388 16.586720 15 C s
442 15.611927 17 C s 255 15.048051 10 C py
199 -13.229984 8 C s 334 -13.019052 13 C s
443 8.879971 17 C px 389 -7.120525 15 C px
118 -6.851027 5 C s 417 -6.819935 16 C py
Vector 265 Occ=0.000000D+00 E= 1.230855D+00
MO Center= 2.1D-01, -1.1D+00, 3.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 0.887281 10 C pz 456 -0.770813 17 C d -1
449 0.650691 17 C pz 348 -0.641940 13 C d -1
341 0.638381 13 C pz 404 0.635278 15 C d 1
472 0.555706 18 O pz 202 -0.544303 8 C pz
546 0.543549 24 H pz 51 0.521654 2 C d -1
Vector 266 Occ=0.000000D+00 E= 1.240702D+00
MO Center= 1.5D+00, -6.6D-01, -1.7D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 9.786825 10 C py 199 -9.654253 8 C s
172 9.375779 7 C s 442 8.461509 17 C s
95 8.356177 4 C s 392 7.732211 15 C s
149 -7.274954 6 C s 340 7.278335 13 C py
334 -6.969159 13 C s 282 -6.221877 11 C py
Vector 267 Occ=0.000000D+00 E= 1.244850D+00
MO Center= 5.3D-01, 2.0D+00, -7.5D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 -1.161589 7 C pz 152 1.151713 6 C pz
134 0.848028 5 C d 1 78 0.842017 3 C d -1
132 0.799327 5 C d -1 310 0.744956 12 O pz
314 -0.679973 12 O pz 51 0.665192 2 C d -1
526 0.631163 22 H pz 125 -0.606856 5 C pz
Vector 268 Occ=0.000000D+00 E= 1.248890D+00
MO Center= 3.0D-01, 2.1D-01, -4.1D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 24.347417 2 C s 174 -20.110030 7 C py
64 -18.318878 3 C s 91 18.279617 4 C s
118 -17.861591 5 C s 253 17.559209 10 C s
147 14.465361 6 C py 255 -13.404330 10 C py
172 -12.802383 7 C s 442 -11.937327 17 C s
Vector 269 Occ=0.000000D+00 E= 1.263294D+00
MO Center= -6.1D-02, 4.1D-01, -8.2D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 16.997767 2 C s 172 -16.368073 7 C s
174 -16.356707 7 C py 442 -12.955429 17 C s
145 12.414614 6 C s 199 -11.812684 8 C s
118 -9.568502 5 C s 253 9.261267 10 C s
205 7.973293 8 C py 147 7.911853 6 C py
Vector 270 Occ=0.000000D+00 E= 1.275840D+00
MO Center= -8.7D-01, -1.0D-01, -1.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 23.796184 8 C s 95 13.398735 4 C s
255 -13.293254 10 C py 200 12.022891 8 C px
172 -10.843191 7 C s 174 9.766867 7 C py
254 9.067583 10 C px 149 -8.815390 6 C s
442 -7.512762 17 C s 392 7.276368 15 C s
Vector 271 Occ=0.000000D+00 E= 1.277876D+00
MO Center= -3.2D-01, -4.2D-01, -8.1D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 10.434533 16 C s 253 -10.311541 10 C s
145 9.925086 6 C s 388 -8.575723 15 C s
64 -7.537222 3 C s 118 -7.033644 5 C s
389 7.057184 15 C px 37 -6.840957 2 C s
39 6.612853 2 C py 442 6.516958 17 C s
Vector 272 Occ=0.000000D+00 E= 1.280521D+00
MO Center= 3.6D-01, -3.7D-01, 2.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
404 1.038383 15 C d 1 431 1.038672 16 C d 1
107 -0.849761 4 C d 1 186 -0.713801 7 C d -1
267 -0.688850 10 C d -1 80 -0.597475 3 C d 1
40 0.591967 2 C pz 121 -0.560292 5 C pz
337 0.561492 13 C pz 159 0.538221 6 C d -1
Vector 273 Occ=0.000000D+00 E= 1.283844D+00
MO Center= -1.4D-01, 1.5D+00, 1.7D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.840561 7 C pz 287 1.501270 11 C pz
260 -1.422721 10 C pz 175 -1.320881 7 C pz
152 -1.243704 6 C pz 44 -1.149531 2 C pz
80 0.954304 3 C d 1 449 0.919965 17 C pz
51 -0.849454 2 C d -1 161 0.775236 6 C d 1
Vector 274 Occ=0.000000D+00 E= 1.293346D+00
MO Center= 2.9D-01, -4.2D-01, -2.4D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 -15.542404 6 C s 64 14.378968 3 C s
118 11.628941 5 C s 199 8.896115 8 C s
174 7.575633 7 C py 37 -7.330328 2 C s
38 -7.045102 2 C px 120 -6.626921 5 C py
147 -6.541139 6 C py 416 6.507145 16 C px
Vector 275 Occ=0.000000D+00 E= 1.307884D+00
MO Center= -3.1D-01, 8.9D-01, 1.3D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 7.570338 13 C s 280 -6.879127 11 C s
257 6.763632 10 C s 201 -6.566587 8 C py
118 -6.478518 5 C s 176 -6.480670 7 C s
205 6.246555 8 C py 92 6.181236 4 C px
254 6.119086 10 C px 95 -5.903463 4 C s
Vector 276 Occ=0.000000D+00 E= 1.321534D+00
MO Center= -1.1D-02, 1.0D-01, 7.3D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 12.386220 13 C s 442 -11.086381 17 C s
280 -10.910864 11 C s 415 9.663171 16 C s
95 8.690918 4 C s 118 -8.615755 5 C s
255 -8.512320 10 C py 68 -8.037168 3 C s
199 7.819297 8 C s 443 -7.750771 17 C px
Vector 277 Occ=0.000000D+00 E= 1.322455D+00
MO Center= 4.6D-02, -1.3D+00, -4.0D-04, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.104079 10 C pz 283 0.975823 11 C pz
256 -0.960211 10 C pz 287 -0.859817 11 C pz
431 0.782649 16 C d 1 269 0.746877 10 C d 1
429 0.727426 16 C d -1 402 -0.682284 15 C d -1
391 0.568891 15 C pz 456 0.564196 17 C d -1
Vector 278 Occ=0.000000D+00 E= 1.322766D+00
MO Center= 6.4D-01, 1.7D+00, 9.3D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.108571 2 C py 118 -5.899028 5 C s
65 5.065726 3 C px 91 -4.949369 4 C s
145 4.616922 6 C s 419 4.336759 16 C s
64 -4.117524 3 C s 68 -3.860856 3 C s
149 -3.876202 6 C s 151 3.846311 6 C py
Vector 279 Occ=0.000000D+00 E= 1.328378D+00
MO Center= 2.3D-01, -1.4D-01, -2.9D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 11.678164 13 C s 118 9.384276 5 C s
442 -8.950814 17 C s 37 -8.247835 2 C s
338 -8.065341 13 C s 419 8.069340 16 C s
416 -6.207192 16 C px 199 -6.114948 8 C s
122 -5.864337 5 C s 68 5.405910 3 C s
Vector 280 Occ=0.000000D+00 E= 1.342837D+00
MO Center= 2.7D-01, 1.9D+00, -1.2D-04, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.021170 3 C d -1 105 -0.912057 4 C d -1
148 -0.880012 6 C pz 188 -0.867878 7 C d 1
287 -0.744070 11 C pz 152 0.707835 6 C pz
506 -0.670070 20 H pz 132 -0.647090 5 C d -1
159 -0.638900 6 C d -1 310 -0.557314 12 O pz
Vector 281 Occ=0.000000D+00 E= 1.353576D+00
MO Center= -3.4D-01, 4.0D-01, 3.9D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -14.335480 4 C s 37 14.224598 2 C s
172 -10.146035 7 C s 420 10.180849 16 C px
151 9.962267 6 C py 446 9.064937 17 C s
393 8.523020 15 C px 174 -8.391489 7 C py
39 -8.139650 2 C py 173 7.922060 7 C px
Vector 282 Occ=0.000000D+00 E= 1.361053D+00
MO Center= 1.4D-01, -3.9D-01, 2.6D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 20.391439 8 C s 118 11.672690 5 C s
255 -10.236929 10 C py 174 9.901818 7 C py
200 8.218924 8 C px 334 8.123338 13 C s
95 7.912873 4 C s 91 -7.385643 4 C s
145 -7.298740 6 C s 172 -6.847265 7 C s
Vector 283 Occ=0.000000D+00 E= 1.371279D+00
MO Center= -2.4D-01, 2.5D-01, -1.6D-04, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.109411 7 C d -1 202 1.065844 8 C pz
267 -0.989861 10 C d -1 215 -0.953499 8 C d 1
40 -0.709290 2 C pz 107 0.630734 4 C d 1
206 -0.562945 8 C pz 134 -0.528170 5 C d 1
404 0.515493 15 C d 1 431 0.457205 16 C d 1
Vector 284 Occ=0.000000D+00 E= 1.382013D+00
MO Center= 6.5D-01, 1.3D+00, 4.9D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 8.571453 4 C s 444 8.552186 17 C py
151 -7.983913 6 C py 118 -7.439513 5 C s
253 -7.396341 10 C s 280 -6.993575 11 C s
254 6.221299 10 C px 257 -5.652926 10 C s
146 5.621300 6 C px 442 5.462755 17 C s
Vector 285 Occ=0.000000D+00 E= 1.386966D+00
MO Center= 3.9D-01, 4.7D-01, 2.9D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 15.684682 10 C px 280 -13.549842 11 C s
281 10.262692 11 C px 257 9.978540 10 C s
176 -9.538028 7 C s 388 8.705254 15 C s
444 7.931155 17 C py 442 7.529823 17 C s
286 7.336982 11 C py 173 -7.221437 7 C px
Vector 286 Occ=0.000000D+00 E= 1.390062D+00
MO Center= 4.7D-01, 3.1D-01, -6.0D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 11.399651 2 C s 118 -7.980259 5 C s
336 -7.872145 13 C py 416 -7.042457 16 C px
280 6.970077 11 C s 91 6.841785 4 C s
151 6.660943 6 C py 146 6.626289 6 C px
444 6.631056 17 C py 64 -6.524910 3 C s
Vector 287 Occ=0.000000D+00 E= 1.400606D+00
MO Center= 4.6D-01, 1.7D-01, 3.1D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 8.027640 7 C px 146 7.896070 6 C px
37 7.254940 2 C s 95 7.214344 4 C s
254 -6.987457 10 C px 392 6.982626 15 C s
43 -5.625135 2 C py 281 -5.356191 11 C px
149 -4.980863 6 C s 442 -4.999379 17 C s
Vector 288 Occ=0.000000D+00 E= 1.415309D+00
MO Center= 2.1D-01, -1.4D+00, 9.1D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 18.469926 17 C s 281 11.950265 11 C px
255 11.638100 10 C py 254 11.520761 10 C px
176 11.099684 7 C s 338 -10.094331 13 C s
419 9.588256 16 C s 334 -9.270927 13 C s
286 -8.900472 11 C py 41 8.117470 2 C s
Vector 289 Occ=0.000000D+00 E= 1.425934D+00
MO Center= -7.1D-02, 1.4D+00, 9.3D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 11.173874 5 C py 39 -7.752053 2 C py
66 -7.610825 3 C py 173 7.324694 7 C px
93 7.225690 4 C py 92 -6.821766 4 C px
146 6.772221 6 C px 334 6.750809 13 C s
91 -6.680688 4 C s 253 -6.331415 10 C s
Vector 290 Occ=0.000000D+00 E= 1.435436D+00
MO Center= -6.9D-01, -1.5D+00, 1.1D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 9.594161 17 C s 95 8.046354 4 C s
39 7.466629 2 C py 417 -6.739009 16 C py
388 6.396845 15 C s 174 5.890320 7 C py
172 5.379547 7 C s 176 4.973240 7 C s
336 4.961997 13 C py 421 -4.966977 16 C py
Vector 291 Occ=0.000000D+00 E= 1.457140D+00
MO Center= -9.7D-01, 4.6D-01, 1.4D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 13.182283 8 C s 253 -8.617501 10 C s
95 7.356008 4 C s 172 -6.453018 7 C s
64 6.280513 3 C s 69 -5.623953 3 C px
37 -5.401864 2 C s 420 -5.391591 16 C px
340 -5.258599 13 C py 200 5.062569 8 C px
Vector 292 Occ=0.000000D+00 E= 1.468503D+00
MO Center= 5.0D-01, -1.8D+00, 2.3D-04, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 -1.243746 16 C d -1 402 1.206008 15 C d -1
283 1.199606 11 C pz 449 -1.129581 17 C pz
337 -1.114771 13 C pz 422 1.088719 16 C pz
287 -1.082290 11 C pz 341 1.063865 13 C pz
395 -0.988393 15 C pz 152 0.978873 6 C pz
Vector 293 Occ=0.000000D+00 E= 1.479474D+00
MO Center= 2.6D-01, -3.6D-01, -1.3D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 0.893420 7 C px 404 0.890232 15 C d 1
445 0.886000 17 C pz 431 0.877390 16 C d 1
152 -0.871817 6 C pz 254 -0.857816 10 C px
107 0.847360 4 C d 1 267 0.817680 10 C d -1
71 0.780212 3 C pz 125 0.771651 5 C pz
Vector 294 Occ=0.000000D+00 E= 1.479647D+00
MO Center= -1.1D+00, -7.1D-01, 1.8D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 13.282193 7 C px 254 -12.650712 10 C px
280 11.158531 11 C s 37 10.813281 2 C s
442 -9.759850 17 C s 201 8.253396 8 C py
151 -8.147765 6 C py 146 8.074318 6 C px
281 -7.661699 11 C px 286 -7.493800 11 C py
Vector 295 Occ=0.000000D+00 E= 1.488146D+00
MO Center= 6.2D-01, -2.1D-01, -4.7D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -17.732954 11 C px 146 17.553355 6 C px
173 16.960457 7 C px 254 -15.607314 10 C px
444 -15.301349 17 C py 174 -15.192984 7 C py
39 -15.022552 2 C py 255 -14.089247 10 C py
37 13.329572 2 C s 147 13.364175 6 C py
Vector 296 Occ=0.000000D+00 E= 1.506330D+00
MO Center= 8.4D-01, 3.3D+00, 5.9D-05, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 11.108911 4 C s 172 -7.712155 7 C s
149 -7.612975 6 C s 145 6.962834 6 C s
43 -6.726705 2 C py 97 -6.400358 4 C py
199 6.077494 8 C s 96 -5.952396 4 C px
69 -5.801984 3 C px 91 5.683083 4 C s
Vector 297 Occ=0.000000D+00 E= 1.516070D+00
MO Center= -1.3D+00, 7.5D-01, 3.0D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 10.755791 4 C s 69 -8.180561 3 C px
39 7.466361 2 C py 338 6.822429 13 C s
253 6.152333 10 C s 172 6.082058 7 C s
41 -5.856380 2 C s 173 -5.477887 7 C px
420 -5.452922 16 C px 68 -5.255000 3 C s
Vector 298 Occ=0.000000D+00 E= 1.525449D+00
MO Center= 7.3D-01, 1.1D+00, 9.5D-07, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.271991 4 C d -1 134 1.278231 5 C d 1
98 1.131863 4 C pz 44 1.072287 2 C pz
71 -1.076904 3 C pz 125 -1.060536 5 C pz
148 -0.982494 6 C pz 121 0.962221 5 C pz
78 -0.955008 3 C d -1 94 -0.947467 4 C pz
Vector 299 Occ=0.000000D+00 E= 1.568047D+00
MO Center= -6.5D-01, -1.6D+00, 4.0D-04, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 8.191417 8 C s 145 -5.536726 6 C s
549 4.859413 25 H s 255 -4.697349 10 C py
419 4.510625 16 C s 420 4.454234 16 C px
338 -4.428902 13 C s 174 4.394195 7 C py
446 4.223243 17 C s 392 -4.071501 15 C s
Vector 300 Occ=0.000000D+00 E= 1.576863D+00
MO Center= 1.5D-02, 1.5D+00, 1.4D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -1.383399 6 C d 1 132 1.341435 5 C d -1
188 -1.279002 7 C d 1 51 -1.067746 2 C d -1
107 1.037928 4 C d 1 80 0.986273 3 C d 1
105 0.652371 4 C d -1 186 -0.628892 7 C d -1
287 -0.628497 11 C pz 294 0.602717 11 C d -1
Vector 301 Occ=0.000000D+00 E= 1.578487D+00
MO Center= -6.2D-01, 7.2D-01, -9.5D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 9.967888 11 C s 173 7.096721 7 C px
37 6.832820 2 C s 39 -6.765964 2 C py
178 -6.206568 7 C py 254 -6.136404 10 C px
174 -5.319420 7 C py 442 -5.200342 17 C s
489 -5.035164 19 H s 145 -4.899867 6 C s
Vector 302 Occ=0.000000D+00 E= 1.583177D+00
MO Center= 3.1D-01, -1.2D-01, -5.2D-04, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
444 8.983514 17 C py 255 7.589875 10 C py
281 7.611230 11 C px 254 6.981948 10 C px
416 -5.790912 16 C px 442 5.228088 17 C s
336 -5.105891 13 C py 389 -4.828939 15 C px
173 -4.652175 7 C px 172 4.622158 7 C s
Vector 303 Occ=0.000000D+00 E= 1.607544D+00
MO Center= 2.1D-01, -1.7D+00, 1.3D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 5.222621 13 C s 147 4.297265 6 C py
253 -4.287842 10 C s 201 -4.265834 8 C py
120 3.707737 5 C py 421 3.482834 16 C py
172 3.369807 7 C s 393 2.867301 15 C px
37 -2.741080 2 C s 95 -2.650546 4 C s
Vector 304 Occ=0.000000D+00 E= 1.622625D+00
MO Center= 5.6D-01, -8.2D-02, 4.5D-05, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 8.853165 6 C s 174 6.148881 7 C py
39 5.607536 2 C py 280 -5.513778 11 C s
95 5.447016 4 C s 37 -4.876976 2 C s
388 4.396877 15 C s 258 4.153068 10 C px
281 -4.022815 11 C px 173 -3.778631 7 C px
Vector 305 Occ=0.000000D+00 E= 1.645002D+00
MO Center= 6.6D-01, -1.1D+00, 8.3D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 -7.945804 11 C s 253 7.343884 10 C s
118 -5.075610 5 C s 334 4.891560 13 C s
417 4.474808 16 C py 442 -3.927784 17 C s
37 3.864004 2 C s 286 3.797100 11 C py
538 3.660435 24 H s 335 -3.519068 13 C px
Vector 306 Occ=0.000000D+00 E= 1.655407D+00
MO Center= 7.4D-01, 1.9D+00, -1.0D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 7.417194 10 C s 176 -6.803414 7 C s
172 -6.676704 7 C s 442 -6.209220 17 C s
177 5.777613 7 C px 253 5.456890 10 C s
286 5.351394 11 C py 178 5.177462 7 C py
338 4.820221 13 C s 151 4.660803 6 C py
Vector 307 Occ=0.000000D+00 E= 1.676041D+00
MO Center= -1.6D-01, -3.7D-01, 3.9D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 14.967393 8 C s 145 -7.893420 6 C s
280 -7.772037 11 C s 254 7.411942 10 C px
334 6.649038 13 C s 419 6.017706 16 C s
118 5.891688 5 C s 91 -5.828364 4 C s
173 5.721573 7 C px 338 -5.446633 13 C s
Vector 308 Occ=0.000000D+00 E= 1.691478D+00
MO Center= 4.9D-01, 4.6D-01, 3.5D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 6.304288 5 C s 255 -6.313406 10 C py
201 -6.140409 8 C py 388 -6.086627 15 C s
199 5.933409 8 C s 334 5.666932 13 C s
415 5.258918 16 C s 254 4.719753 10 C px
151 -4.592569 6 C py 419 -4.303457 16 C s
Vector 309 Occ=0.000000D+00 E= 1.703145D+00
MO Center= 1.4D+00, -2.2D+00, -1.9D-05, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 12.532899 13 C s 442 -11.996251 17 C s
415 11.664335 16 C s 280 -10.153678 11 C s
388 -8.624271 15 C s 118 -7.369841 5 C s
255 -6.210018 10 C py 335 -5.921242 13 C px
199 5.749715 8 C s 282 5.738493 11 C py
Vector 310 Occ=0.000000D+00 E= 1.726413D+00
MO Center= -4.5D-01, 2.2D+00, -5.5D-05, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 16.946799 4 C s 43 -11.323187 2 C py
205 -10.013855 8 C py 37 -9.717858 2 C s
69 -9.319929 3 C px 199 -8.968468 8 C s
173 -8.526758 7 C px 64 8.232561 3 C s
392 7.894997 15 C s 149 -7.345352 6 C s
Vector 311 Occ=0.000000D+00 E= 1.730165D+00
MO Center= 7.2D-01, -1.9D+00, 9.3D-05, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 11.285725 15 C s 415 -10.096846 16 C s
442 8.624940 17 C s 334 -8.136987 13 C s
201 -8.038502 8 C py 286 -7.449481 11 C py
176 7.075184 7 C s 254 6.978735 10 C px
257 -6.260302 10 C s 95 -6.052415 4 C s
Vector 312 Occ=0.000000D+00 E= 1.739238D+00
MO Center= -1.5D+00, 2.2D-02, 4.9D-05, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.511602 7 C pz 260 -1.262020 10 C pz
213 1.052454 8 C d -1 44 -1.028350 2 C pz
240 -0.882672 9 O d -1 449 0.879085 17 C pz
152 -0.645237 6 C pz 269 0.557474 10 C d 1
175 -0.487539 7 C pz 287 0.488310 11 C pz
Vector 313 Occ=0.000000D+00 E= 1.752271D+00
MO Center= 9.1D-01, -9.0D-01, 3.3D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 -13.279624 5 C s 91 12.359475 4 C s
95 -9.341345 4 C s 199 8.641283 8 C s
172 -8.521308 7 C s 64 -7.454649 3 C s
145 6.832108 6 C s 282 6.306367 11 C py
37 6.118061 2 C s 255 -5.153365 10 C py
Vector 314 Occ=0.000000D+00 E= 1.772432D+00
MO Center= -2.9D-01, 1.8D+00, 9.0D-06, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 27.107936 4 C s 91 -20.966189 4 C s
118 17.992984 5 C s 64 17.635743 3 C s
392 11.037119 15 C s 145 -10.534934 6 C s
149 -9.489214 6 C s 448 8.764375 17 C py
420 -8.031392 16 C px 203 -7.971607 8 C s
Vector 315 Occ=0.000000D+00 E= 1.783258D+00
MO Center= 8.1D-01, -2.0D+00, 1.6D-04, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 1.069449 13 C d -1 375 -0.747597 14 O d -1
296 0.655508 11 C d 1 483 -0.643808 18 O d -1
260 0.614898 10 C pz 404 -0.543073 15 C d 1
556 -0.488174 25 H pz 449 -0.466284 17 C pz
283 -0.458842 11 C pz 402 0.424376 15 C d -1
Vector 316 Occ=0.000000D+00 E= 1.787501D+00
MO Center= -2.0D-01, 4.1D-01, -9.4D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 14.370853 4 C s 118 -13.262184 5 C s
145 11.631143 6 C s 64 -9.420203 3 C s
95 -8.871123 4 C s 442 7.290597 17 C s
172 -5.901012 7 C s 253 -5.765464 10 C s
37 5.708627 2 C s 151 4.513929 6 C py
Vector 317 Occ=0.000000D+00 E= 1.802225D+00
MO Center= -7.6D-01, 2.0D-01, 3.2D-05, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 12.802538 17 C s 334 -10.268631 13 C s
37 9.576099 2 C s 255 9.266030 10 C py
415 -9.161060 16 C s 388 8.822876 15 C s
280 8.545805 11 C s 200 -8.367899 8 C px
443 7.556271 17 C px 174 -7.474329 7 C py
Vector 318 Occ=0.000000D+00 E= 1.816642D+00
MO Center= -5.1D-01, 2.2D-01, 1.7D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.664482 2 C s 145 -7.889926 6 C s
64 -7.686020 3 C s 415 6.726870 16 C s
254 -5.835803 10 C px 199 -5.459379 8 C s
201 5.254587 8 C py 118 5.222495 5 C s
253 4.404409 10 C s 442 -4.319680 17 C s
Vector 319 Occ=0.000000D+00 E= 1.843034D+00
MO Center= -8.6D-01, 8.5D-01, -1.8D-04, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.788968 1 O d -1 310 -0.742090 12 O pz
323 -0.607009 12 O d 1 496 -0.560317 19 H pz
51 -0.540804 2 C d -1 260 0.480010 10 C pz
287 -0.478564 11 C pz 159 -0.457927 6 C d -1
483 -0.455274 18 O d -1 294 0.412340 11 C d -1
Vector 320 Occ=0.000000D+00 E= 1.873649D+00
MO Center= 2.2D-01, -4.8D-02, -2.4D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 13.178412 3 C s 442 -12.488600 17 C s
37 -11.162093 2 C s 415 10.947678 16 C s
199 10.705829 8 C s 174 7.777182 7 C py
255 -6.652721 10 C py 443 -6.646933 17 C px
38 -6.306113 2 C px 91 -6.297698 4 C s
Vector 321 Occ=0.000000D+00 E= 1.886648D+00
MO Center= 4.5D-01, -1.2D+00, 5.5D-05, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 -21.362041 16 C s 388 20.979487 15 C s
334 -9.111032 13 C s 280 8.033780 11 C s
442 7.802026 17 C s 335 7.650363 13 C px
389 -5.649867 15 C px 443 5.589343 17 C px
199 -5.028479 8 C s 338 -4.700990 13 C s
Vector 322 Occ=0.000000D+00 E= 1.910256D+00
MO Center= -7.2D-02, -3.8D-01, -1.2D-05, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 16.299894 10 C s 145 -12.533858 6 C s
442 -12.238102 17 C s 415 8.306796 16 C s
280 -8.227297 11 C s 172 8.119287 7 C s
200 -6.291128 8 C px 118 5.634022 5 C s
199 -4.795252 8 C s 392 -4.792876 15 C s
Vector 323 Occ=0.000000D+00 E= 1.921987D+00
MO Center= -1.8D-01, 8.7D-01, -1.9D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 18.557998 2 C s 172 -16.836722 7 C s
64 -15.667676 3 C s 145 12.443715 6 C s
442 -12.344606 17 C s 415 11.065739 16 C s
255 -9.755576 10 C py 38 7.893594 2 C px
443 -7.141500 17 C px 174 -6.850115 7 C py
Vector 324 Occ=0.000000D+00 E= 1.924432D+00
MO Center= -6.5D-01, -9.6D-01, 1.2D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
456 0.936366 17 C d -1 348 -0.794062 13 C d -1
431 0.723786 16 C d 1 483 -0.661359 18 O d -1
267 0.579725 10 C d -1 402 -0.533928 15 C d -1
294 -0.514376 11 C d -1 404 0.512347 15 C d 1
51 0.463461 2 C d -1 296 -0.456882 11 C d 1
Vector 325 Occ=0.000000D+00 E= 1.929402D+00
MO Center= -4.9D-01, 8.2D-01, 1.4D-04, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 -0.957195 7 C pz 51 0.894495 2 C d -1
159 -0.831705 6 C d -1 80 -0.732899 3 C d 1
310 -0.627805 12 O pz 186 0.623852 7 C d -1
152 0.599813 6 C pz 132 -0.588622 5 C d -1
323 -0.588224 12 O d 1 260 -0.584312 10 C pz
Vector 326 Occ=0.000000D+00 E= 1.942079D+00
MO Center= 3.4D-01, 1.1D+00, 2.4D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 7.674972 15 C s 415 -7.112792 16 C s
172 -6.234013 7 C s 253 -5.397562 10 C s
118 4.787406 5 C s 199 4.544798 8 C s
254 -4.312021 10 C px 335 4.137752 13 C px
64 -3.886292 3 C s 281 -3.662413 11 C px
Vector 327 Occ=0.000000D+00 E= 1.967607D+00
MO Center= 7.0D-01, 1.2D+00, 2.8D-05, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 26.015885 6 C s 37 20.850983 2 C s
172 -20.341411 7 C s 118 -17.716946 5 C s
199 -17.413761 8 C s 174 -16.216418 7 C py
173 -15.443408 7 C px 64 -15.051628 3 C s
91 13.166090 4 C s 38 12.306847 2 C px
Vector 328 Occ=0.000000D+00 E= 1.978229D+00
MO Center= -1.1D+00, -1.2D+00, -7.5D-05, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
458 1.123269 17 C d 1 485 0.852274 18 O d 1
429 0.717192 16 C d -1 260 -0.674139 10 C pz
287 0.649293 11 C pz 472 -0.612082 18 O pz
188 -0.565826 7 C d 1 161 -0.558620 6 C d 1
53 0.481047 2 C d 1 51 -0.444734 2 C d -1
Vector 329 Occ=0.000000D+00 E= 1.984759D+00
MO Center= 1.7D-01, -1.3D+00, 8.1D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 15.246941 8 C s 254 11.582216 10 C px
172 -10.894040 7 C s 145 9.760081 6 C s
173 -9.216661 7 C px 200 9.198017 8 C px
255 -8.702885 10 C py 281 8.037849 11 C px
146 -7.582566 6 C px 174 7.324822 7 C py
Vector 330 Occ=0.000000D+00 E= 1.992277D+00
MO Center= -1.2D+00, 1.1D+00, -1.6D-04, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.189183 2 C d 1 26 0.932222 1 O d 1
13 -0.799903 1 O pz 152 0.674826 6 C pz
458 -0.563934 17 C d 1 287 -0.542478 11 C pz
78 -0.533816 3 C d -1 485 -0.506402 18 O d 1
456 0.499574 17 C d -1 472 0.500551 18 O pz
Vector 331 Occ=0.000000D+00 E= 2.020150D+00
MO Center= 6.8D-01, 3.3D+00, 9.6D-05, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 13.982950 4 C s 172 -12.553800 7 C s
145 11.754113 6 C s 118 -11.510640 5 C s
64 -10.636340 3 C s 37 9.665527 2 C s
95 9.390814 4 C s 38 6.432933 2 C px
119 6.405649 5 C px 104 -5.576013 4 C d -2
Vector 332 Occ=0.000000D+00 E= 2.027681D+00
MO Center= -6.9D-01, -9.2D-01, 3.2D-04, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 18.093634 7 C s 199 -16.178000 8 C s
200 -15.760829 8 C px 255 14.360006 10 C py
253 12.079626 10 C s 145 -10.791305 6 C s
174 -10.802266 7 C py 146 8.751561 6 C px
281 8.310150 11 C px 173 8.240414 7 C px
Vector 333 Occ=0.000000D+00 E= 2.054870D+00
MO Center= 6.5D-01, 1.3D+00, -8.3D-05, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 9.603368 7 C s 280 -7.023497 11 C s
388 -7.052209 15 C s 334 6.887620 13 C s
146 6.797326 6 C px 64 -6.616406 3 C s
253 6.001047 10 C s 68 5.742479 3 C s
145 -5.577844 6 C s 151 -5.395896 6 C py
Vector 334 Occ=0.000000D+00 E= 2.085372D+00
MO Center= 1.2D+00, -1.2D+00, -1.5D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 35.365832 11 C s 253 -31.778846 10 C s
388 21.425824 15 C s 415 -19.296290 16 C s
254 -18.095956 10 C px 334 -17.096318 13 C s
442 15.093649 17 C s 281 -14.687513 11 C px
335 14.542933 13 C px 443 11.807154 17 C px
Vector 335 Occ=0.000000D+00 E= 2.093029D+00
MO Center= 1.3D+00, -8.7D-01, -7.6D-05, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 1.092337 13 C d 1 377 0.807480 14 O d 1
364 0.802549 14 O pz 161 -0.746636 6 C d 1
159 -0.687963 6 C d -1 310 -0.689703 12 O pz
188 -0.680888 7 C d 1 269 0.616638 10 C d 1
296 0.591873 11 C d 1 213 0.584542 8 C d -1
Vector 336 Occ=0.000000D+00 E= 2.118812D+00
MO Center= -3.3D-01, -2.3D-01, 2.0D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 8.964379 11 C s 205 8.797499 8 C py
68 8.093221 3 C s 253 -7.780871 10 C s
419 -7.698812 16 C s 176 -7.554214 7 C s
257 7.510524 10 C s 388 7.367902 15 C s
334 -7.125118 13 C s 122 -6.152888 5 C s
Vector 337 Occ=0.000000D+00 E= 2.187672D+00
MO Center= -1.4D+00, 8.1D-02, -9.2D-05, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 1.635081 8 C d 1 229 -1.165726 9 O pz
186 -1.128224 7 C d -1 242 1.030765 9 O d 1
267 0.959391 10 C d -1 456 0.783085 17 C d -1
53 -0.750619 2 C d 1 296 -0.656174 11 C d 1
269 -0.614110 10 C d 1 51 -0.594186 2 C d -1
Vector 338 Occ=0.000000D+00 E= 2.199645D+00
MO Center= 6.0D-01, -8.4D-01, 1.6D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 10.266804 10 C s 281 8.473419 11 C px
388 -6.242172 15 C s 254 5.635021 10 C px
280 -5.143931 11 C s 335 -4.984102 13 C px
282 3.892060 11 C py 307 -3.776694 12 O s
469 -3.612561 18 O s 309 3.120277 12 O py
Vector 339 Occ=0.000000D+00 E= 2.244354D+00
MO Center= 1.2D+00, -8.7D-01, -2.0D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 1.252878 13 C d 1 294 1.022947 11 C d -1
321 0.898428 12 O d -1 161 0.886314 6 C d 1
188 0.867101 7 C d 1 269 -0.827644 10 C d 1
364 0.821319 14 O pz 213 -0.804805 8 C d -1
152 -0.795468 6 C pz 377 0.772677 14 O d 1
Vector 340 Occ=0.000000D+00 E= 2.296707D+00
MO Center= -8.5D-01, -9.1D-01, 1.6D-04, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
469 6.300073 18 O s 548 -5.057653 25 H s
307 -4.497047 12 O s 205 4.231404 8 C py
442 -4.141552 17 C s 257 3.996741 10 C s
446 3.616065 17 C s 176 -3.592105 7 C s
311 -3.290435 12 O s 471 -3.136574 18 O py
Vector 341 Occ=0.000000D+00 E= 2.304732D+00
MO Center= -8.2D-01, 1.6D+00, -2.0D-04, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.893700 1 O s 280 -6.345304 11 C s
176 6.097846 7 C s 257 -6.112412 10 C s
205 -5.972746 8 C py 199 -5.785769 8 C s
307 5.652926 12 O s 488 -5.530065 19 H s
54 -4.628708 2 C d 2 446 -4.621450 17 C s
Vector 342 Occ=0.000000D+00 E= 2.353263D+00
MO Center= -1.6D+00, 1.8D-01, 1.2D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 6.723524 17 C s 469 -6.692284 18 O s
145 6.644949 6 C s 172 -5.939001 7 C s
199 5.869009 8 C s 253 -5.674423 10 C s
338 -5.226180 13 C s 419 4.788037 16 C s
176 4.480147 7 C s 205 -4.036009 8 C py
Vector 343 Occ=0.000000D+00 E= 2.378502D+00
MO Center= -1.7D+00, -9.1D-01, 2.9D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 5.522215 16 C s 338 -5.244910 13 C s
258 5.014209 10 C px 280 -4.987432 11 C s
548 -4.198562 25 H s 473 -3.923222 18 O s
420 3.859279 16 C px 443 -3.793201 17 C px
447 -3.776668 17 C px 334 3.672368 13 C s
Vector 344 Occ=0.000000D+00 E= 2.420747D+00
MO Center= -1.1D+00, -2.1D-01, 2.7D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.424054 2 C s 469 7.495445 18 O s
205 7.366324 8 C py 10 -5.851408 1 O s
442 -5.195542 17 C s 257 5.135484 10 C s
254 -5.064564 10 C px 68 4.802228 3 C s
446 4.784868 17 C s 145 -4.599401 6 C s
Vector 345 Occ=0.000000D+00 E= 2.478043D+00
MO Center= -8.1D-01, 1.5D+00, -1.8D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 9.577376 2 C s 95 5.978846 4 C s
172 -5.091705 7 C s 488 4.104427 19 H s
10 -4.016113 1 O s 145 3.890199 6 C s
12 -3.566994 1 O py 498 -3.450560 20 H s
54 -3.237735 2 C d 2 118 -3.244741 5 C s
Vector 346 Occ=0.000000D+00 E= 2.509472D+00
MO Center= -9.9D-01, -1.2D+00, 2.1D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 9.314171 17 C s 95 6.513152 4 C s
253 -5.838783 10 C s 37 5.133163 2 C s
415 -4.296319 16 C s 226 -4.233964 9 O s
200 -3.934947 8 C px 255 3.899984 10 C py
392 3.824103 15 C s 335 3.465049 13 C px
Vector 347 Occ=0.000000D+00 E= 2.519026D+00
MO Center= -8.9D-01, -1.0D-01, 6.3D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.870105 2 C s 172 -5.555718 7 C s
226 -4.340835 9 O s 174 -3.795445 7 C py
64 -3.736106 3 C s 361 -3.547821 14 O s
38 3.485864 2 C px 334 3.430978 13 C s
199 3.176743 8 C s 118 -2.969149 5 C s
Vector 348 Occ=0.000000D+00 E= 2.526086D+00
MO Center= -3.1D-01, -1.0D-01, 9.5D-06, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 5.528266 8 C s 442 -5.352741 17 C s
307 -4.749372 12 O s 145 4.545283 6 C s
311 -4.288170 12 O s 147 -4.069904 6 C py
174 3.893186 7 C py 37 -3.351977 2 C s
469 2.879869 18 O s 176 2.825833 7 C s
Vector 349 Occ=0.000000D+00 E= 2.556847D+00
MO Center= -9.3D-01, -1.0D-01, 8.1D-05, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 6.443885 6 C s 200 5.401229 8 C px
226 5.272259 9 O s 255 -5.264739 10 C py
280 5.200958 11 C s 174 4.338515 7 C py
311 -4.010326 12 O s 172 -3.963134 7 C s
307 -3.842475 12 O s 199 3.333780 8 C s
Vector 350 Occ=0.000000D+00 E= 2.587341D+00
MO Center= 4.5D-01, -1.1D+00, -1.2D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 11.126083 6 C s 280 10.055250 11 C s
253 -7.497366 10 C s 335 5.769093 13 C px
172 -5.654163 7 C s 254 -5.626249 10 C px
173 -5.065759 7 C px 361 -5.076108 14 O s
200 4.966779 8 C px 443 4.646169 17 C px
Vector 351 Occ=0.000000D+00 E= 2.591903D+00
MO Center= 1.4D+00, -1.2D+00, -1.4D-04, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 6.352753 11 C s 334 -6.374694 13 C s
442 5.754051 17 C s 253 -5.265786 10 C s
307 -4.432441 12 O s 145 4.202122 6 C s
311 -3.905268 12 O s 415 -3.913306 16 C s
199 3.665758 8 C s 388 3.504398 15 C s
Vector 352 Occ=0.000000D+00 E= 2.631484D+00
MO Center= 3.3D-01, 2.6D+00, 4.0D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.026955 7 C pz 206 -0.733035 8 C pz
287 -0.712851 11 C pz 63 0.636292 3 C pz
117 0.617003 5 C pz 90 0.612194 4 C pz
36 0.606187 2 C pz 59 -0.574535 3 C pz
113 -0.560509 5 C pz 144 0.563201 6 C pz
Vector 353 Occ=0.000000D+00 E= 2.642122D+00
MO Center= 1.4D+00, -5.2D-01, -1.0D-04, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 -5.974969 13 C s 145 5.554714 6 C s
361 5.491986 14 O s 199 -5.300635 8 C s
118 -4.734237 5 C s 335 -4.751647 13 C px
173 -4.349409 7 C px 64 -4.314903 3 C s
95 4.046340 4 C s 37 3.974176 2 C s
Vector 354 Occ=0.000000D+00 E= 2.644223D+00
MO Center= 4.2D-01, -2.3D+00, 1.8D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.025319 10 C pz 206 -0.909903 8 C pz
414 0.685106 16 C pz 152 -0.636589 6 C pz
410 -0.614148 16 C pz 279 0.607087 11 C pz
333 0.607689 13 C pz 179 0.596006 7 C pz
441 0.574758 17 C pz 252 0.567161 10 C pz
Vector 355 Occ=0.000000D+00 E= 2.699052D+00
MO Center= -2.9D-01, -3.8D-03, -1.1D-06, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -4.865899 10 C s 442 -4.763445 17 C s
176 4.587209 7 C s 415 4.590644 16 C s
205 -4.453108 8 C py 280 -4.374710 11 C s
254 4.041039 10 C px 68 -3.947124 3 C s
122 3.929761 5 C s 177 -3.805424 7 C px
Vector 356 Occ=0.000000D+00 E= 2.717389D+00
MO Center= -7.8D-02, -1.9D-01, 5.4D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 5.034014 8 C py 253 3.739882 10 C s
254 3.387420 10 C px 259 -2.932203 10 C py
178 -2.736091 7 C py 281 2.746554 11 C px
392 -2.653115 15 C s 446 2.388568 17 C s
212 2.247314 8 C d -2 41 -2.175927 2 C s
Vector 357 Occ=0.000000D+00 E= 2.741267D+00
MO Center= -1.4D-01, 1.4D-01, -1.1D-05, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 1.329372 7 C pz 260 1.037411 10 C pz
198 1.008063 8 C pz 171 0.779916 7 C pz
206 -0.729687 8 C pz 194 -0.725221 8 C pz
152 -0.685269 6 C pz 287 -0.647667 11 C pz
44 -0.643806 2 C pz 252 0.593193 10 C pz
Vector 358 Occ=0.000000D+00 E= 2.748947D+00
MO Center= 6.0D-01, 1.3D+00, 1.2D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 4.699431 4 C s 91 -4.104610 4 C s
172 3.596915 7 C s 149 -3.366822 6 C s
199 -3.048431 8 C s 508 3.050518 21 H s
419 2.901453 16 C s 415 -2.858477 16 C s
146 2.461224 6 C px 286 2.334836 11 C py
Vector 359 Occ=0.000000D+00 E= 2.781538D+00
MO Center= -1.7D-01, -1.8D+00, 2.9D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 -5.344326 15 C s 253 4.974519 10 C s
254 4.414403 10 C px 281 4.417577 11 C px
151 -4.240942 6 C py 286 -3.685823 11 C py
538 3.475757 24 H s 417 3.399509 16 C py
149 3.370465 6 C s 280 -3.132864 11 C s
Vector 360 Occ=0.000000D+00 E= 2.811897D+00
MO Center= 7.0D-01, 2.8D+00, 3.8D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.291195 4 C pz 86 -0.940242 4 C pz
36 -0.774263 2 C pz 144 -0.661302 6 C pz
287 0.573259 11 C pz 32 0.552093 2 C pz
140 0.464163 6 C pz 260 -0.429178 10 C pz
117 0.402090 5 C pz 148 0.355674 6 C pz
Vector 361 Occ=0.000000D+00 E= 2.813349D+00
MO Center= 2.6D-02, 1.5D-01, -4.2D-04, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 5.803624 8 C px 230 4.409835 9 O s
307 3.788739 12 O s 158 3.514334 6 C d -2
174 3.531154 7 C py 255 -3.244226 10 C py
226 3.119034 9 O s 185 2.960107 7 C d -2
293 -2.888889 11 C d -2 266 -2.382607 10 C d -2
Vector 362 Occ=0.000000D+00 E= 2.814756D+00
MO Center= 3.8D-01, 2.7D+00, -1.8D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.272425 3 C pz 117 -0.983808 5 C pz
59 -0.933516 3 C pz 113 0.718650 5 C pz
387 -0.428341 15 C pz 67 -0.366861 3 C pz
179 -0.337264 7 C pz 71 0.323840 3 C pz
107 -0.321496 4 C d 1 383 0.318672 15 C pz
Vector 363 Occ=0.000000D+00 E= 2.825066D+00
MO Center= -1.1D+00, 1.9D+00, 5.3D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 4.171031 7 C s 37 -3.118346 2 C s
174 3.051806 7 C py 95 -2.952274 4 C s
39 2.750479 2 C py 147 -2.735935 6 C py
415 -2.237934 16 C s 253 2.071524 10 C s
255 2.044219 10 C py 119 -1.849132 5 C px
Vector 364 Occ=0.000000D+00 E= 2.827939D+00
MO Center= 5.5D-02, -7.2D-01, 8.8D-05, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.582722 10 C pz 287 -1.434357 11 C pz
179 -1.344474 7 C pz 152 1.174688 6 C pz
414 -0.881081 16 C pz 252 0.786274 10 C pz
44 0.679579 2 C pz 410 0.641503 16 C pz
171 -0.633827 7 C pz 144 0.606627 6 C pz
Vector 365 Occ=0.000000D+00 E= 2.832664D+00
MO Center= 7.5D-01, -2.0D+00, -1.3D-05, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 1.127711 15 C pz 179 -0.919207 7 C pz
383 -0.835666 15 C pz 206 0.745250 8 C pz
152 0.704742 6 C pz 333 -0.599879 13 C pz
414 0.575888 16 C pz 441 -0.571613 17 C pz
279 -0.556739 11 C pz 36 -0.428218 2 C pz
Vector 366 Occ=0.000000D+00 E= 2.858589D+00
MO Center= -1.1D+00, -2.0D+00, 3.1D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 5.517667 17 C s 255 4.654844 10 C py
174 3.789212 7 C py 37 -3.674972 2 C s
253 -3.607621 10 C s 205 3.582143 8 C py
444 3.504415 17 C py 257 3.474339 10 C s
176 -3.440610 7 C s 419 -3.304300 16 C s
Vector 367 Occ=0.000000D+00 E= 2.886078D+00
MO Center= 4.1D-01, -1.5D+00, 2.8D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 -1.738523 11 C pz 260 1.599271 10 C pz
341 1.107221 13 C pz 333 -1.015800 13 C pz
441 0.911966 17 C pz 449 -0.884667 17 C pz
152 0.743823 6 C pz 144 0.721324 6 C pz
395 -0.717725 15 C pz 422 0.705478 16 C pz
Vector 368 Occ=0.000000D+00 E= 2.913236D+00
MO Center= -7.5D-01, 4.4D-01, -9.6D-06, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.089476 8 C pz 260 1.017867 10 C pz
36 0.865873 2 C pz 441 0.760766 17 C pz
194 -0.710086 8 C pz 144 -0.669564 6 C pz
206 -0.651124 8 C pz 202 -0.635051 8 C pz
32 -0.591818 2 C pz 179 0.561012 7 C pz
Vector 369 Occ=0.000000D+00 E= 2.917932D+00
MO Center= 3.6D-01, 3.0D+00, -7.8D-05, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.217863 3 C s 205 3.887690 8 C py
419 -3.850218 16 C s 119 3.291767 5 C px
37 -3.264927 2 C s 518 -3.260013 22 H s
151 -3.141178 6 C py 66 -3.121468 3 C py
498 3.062396 20 H s 95 -3.029735 4 C s
Vector 370 Occ=0.000000D+00 E= 2.935963D+00
MO Center= 5.9D-01, -4.3D-01, 9.3D-05, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 0.909109 13 C pz 279 -0.814524 11 C pz
260 -0.771348 10 C pz 252 -0.753121 10 C pz
171 0.647893 7 C pz 329 -0.612179 13 C pz
275 0.557982 11 C pz 449 0.544262 17 C pz
248 0.508201 10 C pz 179 0.474543 7 C pz
Vector 371 Occ=0.000000D+00 E= 3.025223D+00
MO Center= 1.4D-01, -1.1D+00, -1.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
417 3.618736 16 C py 442 -3.316742 17 C s
415 3.064466 16 C s 334 2.941445 13 C s
95 2.751511 4 C s 388 -2.719694 15 C s
390 -2.718335 15 C py 443 -2.520757 17 C px
37 -2.348025 2 C s 255 -2.221902 10 C py
Vector 372 Occ=0.000000D+00 E= 3.026495D+00
MO Center= -3.5D-02, 1.3D-01, 1.9D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.089337 8 C pz 202 -0.733809 8 C pz
194 -0.719724 8 C pz 171 -0.680010 7 C pz
314 0.625266 12 O pz 252 -0.606796 10 C pz
287 -0.605865 11 C pz 144 0.596146 6 C pz
148 -0.582841 6 C pz 175 0.566460 7 C pz
Vector 373 Occ=0.000000D+00 E= 3.030686D+00
MO Center= 4.0D-01, -1.6D+00, 1.4D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 3.040078 11 C s 338 -2.524090 13 C s
254 -2.487390 10 C px 91 -2.448346 4 C s
95 2.226347 4 C s 415 -2.177855 16 C s
419 2.159691 16 C s 64 2.107705 3 C s
284 -1.993278 11 C s 118 1.981231 5 C s
Vector 374 Occ=0.000000D+00 E= 3.066018D+00
MO Center= 1.9D-01, 1.1D+00, 2.9D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 2.211522 6 C s 16 1.782541 1 O py
37 -1.692935 2 C s 475 1.615545 18 O py
415 -1.587143 16 C s 489 -1.550481 19 H s
232 1.519613 9 O py 417 -1.511212 16 C py
42 1.482986 2 C px 64 1.474947 3 C s
Vector 375 Occ=0.000000D+00 E= 3.071489D+00
MO Center= 2.7D-01, 1.3D+00, -2.3D-04, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 0.460341 10 C pz 179 0.419519 7 C pz
333 -0.421292 13 C pz 127 -0.400447 5 C d -1
46 -0.370707 2 C d -1 156 -0.355911 6 C d 1
36 0.313494 2 C pz 75 -0.297269 3 C d 1
248 -0.297785 10 C pz 206 -0.284408 8 C pz
Vector 376 Occ=0.000000D+00 E= 3.078392D+00
MO Center= 3.4D-01, -7.1D-02, 4.3D-05, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.597251 7 C pz 44 -0.516086 2 C pz
152 -0.386682 6 C pz 451 -0.336836 17 C d -1
291 0.320253 11 C d 1 144 0.314983 6 C pz
343 -0.312409 13 C d -1 154 -0.308269 6 C d -1
426 0.299383 16 C d 1 129 -0.279805 5 C d 1
Vector 377 Occ=0.000000D+00 E= 3.116628D+00
MO Center= -2.5D-01, 4.9D-01, 1.4D-05, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 5.115137 6 C s 280 4.099624 11 C s
307 -3.468694 12 O s 419 -3.015174 16 C s
338 2.771865 13 C s 118 -2.623961 5 C s
173 -2.437603 7 C px 199 -2.260626 8 C s
258 -2.222085 10 C px 91 1.951061 4 C s
Vector 378 Occ=0.000000D+00 E= 3.123537D+00
MO Center= 4.2D-01, -1.6D+00, 1.1D-04, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -0.900048 11 C pz 252 0.885224 10 C pz
387 -0.834399 15 C pz 414 0.813754 16 C pz
441 -0.668024 17 C pz 283 0.662549 11 C pz
256 -0.638749 10 C pz 275 0.562799 11 C pz
333 0.562267 13 C pz 248 -0.551846 10 C pz
Vector 379 Occ=0.000000D+00 E= 3.127846D+00
MO Center= 4.2D-01, 8.2D-01, -4.9D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 7.630185 4 C s 392 4.933111 15 C s
91 4.424305 4 C s 64 -4.203672 3 C s
149 -4.115841 6 C s 119 4.029381 5 C px
43 -3.773732 2 C py 118 -3.738081 5 C s
93 -3.520374 4 C py 199 3.332235 8 C s
Vector 380 Occ=0.000000D+00 E= 3.130495D+00
MO Center= 3.6D-01, 2.0D+00, 4.8D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 -0.875464 4 C pz 63 0.813579 3 C pz
171 0.812436 7 C pz 117 0.798723 5 C pz
144 -0.795613 6 C pz 179 0.747234 7 C pz
36 -0.724537 2 C pz 152 -0.728139 6 C pz
44 -0.620288 2 C pz 125 0.593008 5 C pz
Vector 381 Occ=0.000000D+00 E= 3.152606D+00
MO Center= 2.7D-01, -1.3D-01, 7.3D-05, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.609557 7 C pz 152 -0.452498 6 C pz
171 0.406582 7 C pz 206 -0.389279 8 C pz
314 0.375907 12 O pz 198 -0.368380 8 C pz
424 -0.363792 16 C d -1 441 0.348921 17 C pz
260 0.335940 10 C pz 144 0.323657 6 C pz
Vector 382 Occ=0.000000D+00 E= 3.174097D+00
MO Center= 2.8D-01, -9.2D-01, 1.1D-04, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 0.485848 10 C pz 279 0.399854 11 C pz
399 -0.393167 15 C d 1 260 0.373007 10 C pz
144 -0.356516 6 C pz 171 -0.351698 7 C pz
426 0.351703 16 C d 1 248 -0.311983 10 C pz
449 -0.312723 17 C pz 453 0.309816 17 C d 1
Vector 383 Occ=0.000000D+00 E= 3.223980D+00
MO Center= 1.2D-01, 9.7D-01, 4.6D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 2.735618 10 C px 201 -2.477983 8 C py
173 -2.364882 7 C px 280 -2.131291 11 C s
281 1.902858 11 C px 388 -1.836924 15 C s
145 1.768708 6 C s 146 -1.425897 6 C px
538 1.359737 24 H s 361 1.334822 14 O s
Vector 384 Occ=0.000000D+00 E= 3.240912D+00
MO Center= 4.5D-01, 1.7D+00, 4.5D-05, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 5.078637 4 C s 91 4.409318 4 C s
145 4.142135 6 C s 172 -3.039152 7 C s
420 -2.805435 16 C px 392 2.774328 15 C s
151 -2.596031 6 C py 199 2.506697 8 C s
118 -2.461545 5 C s 43 -2.331343 2 C py
Vector 385 Occ=0.000000D+00 E= 3.256622D+00
MO Center= 9.4D-02, -5.0D-01, 7.5D-05, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 5.073250 4 C s 201 3.334656 8 C py
173 3.237436 7 C px 199 3.017409 8 C s
254 -2.922462 10 C px 41 -2.747895 2 C s
69 -2.407559 3 C px 280 2.225124 11 C s
309 -2.234878 12 O py 334 -2.232694 13 C s
Vector 386 Occ=0.000000D+00 E= 3.272061D+00
MO Center= 2.0D-01, 3.4D-01, 7.0D-05, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 4.290432 8 C s 254 4.077766 10 C px
280 -3.504699 11 C s 419 -3.111881 16 C s
338 2.942251 13 C s 415 2.624774 16 C s
145 -2.494025 6 C s 281 2.217284 11 C px
118 -2.202094 5 C s 64 2.093943 3 C s
Vector 387 Occ=0.000000D+00 E= 3.285723D+00
MO Center= 6.2D-01, -7.6D-01, 7.3D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 4.445141 7 C s 91 -3.746507 4 C s
442 2.860762 17 C s 254 2.745839 10 C px
258 2.615192 10 C px 201 -2.472586 8 C py
281 2.399906 11 C px 205 -2.070154 8 C py
309 2.070598 12 O py 177 -1.977718 7 C px
Vector 388 Occ=0.000000D+00 E= 3.291430D+00
MO Center= 4.3D-01, 2.0D+00, -7.0D-06, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.431590 5 C d 1 134 -0.411602 5 C d 1
78 -0.400517 3 C d -1 48 0.388428 2 C d 1
100 -0.367629 4 C d -1 105 0.346229 4 C d -1
73 0.323294 3 C d -1 102 -0.324106 4 C d 1
107 0.292568 4 C d 1 127 0.282266 5 C d -1
Vector 389 Occ=0.000000D+00 E= 3.317206D+00
MO Center= 2.6D-01, 9.0D-01, 2.3D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.411788 6 C d -1 75 0.349438 3 C d 1
80 -0.336978 3 C d 1 426 0.332186 16 C d 1
181 0.325080 7 C d -1 175 -0.317345 7 C pz
337 0.315987 13 C pz 171 0.301480 7 C pz
48 -0.298376 2 C d 1 100 0.293538 4 C d -1
Vector 390 Occ=0.000000D+00 E= 3.317577D+00
MO Center= 7.0D-01, 1.0D+00, -2.3D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 6.030638 7 C s 253 5.225672 10 C s
91 -5.103040 4 C s 199 -4.006638 8 C s
95 3.796020 4 C s 200 -2.844447 8 C px
146 2.814270 6 C px 508 2.410916 21 H s
257 -2.349868 10 C s 178 -2.240193 7 C py
Vector 391 Occ=0.000000D+00 E= 3.324160D+00
MO Center= 7.4D-01, -1.7D+00, -4.4D-05, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.294868 7 C s 257 -4.170297 10 C s
415 3.629081 16 C s 253 -3.077845 10 C s
122 3.055370 5 C s 388 2.952160 15 C s
286 -2.915501 11 C py 68 -2.856601 3 C s
528 -2.783184 23 H s 259 -2.747766 10 C py
Vector 392 Occ=0.000000D+00 E= 3.326894D+00
MO Center= -2.5D-01, 6.4D-01, 1.0D-04, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.558987 8 C d -1 46 0.416152 2 C d -1
73 -0.416619 3 C d -1 156 -0.340737 6 C d 1
51 -0.328840 2 C d -1 78 0.326562 3 C d -1
213 -0.303534 8 C d -1 40 0.274978 2 C pz
397 -0.275555 15 C d -1 424 -0.238467 16 C d -1
Vector 393 Occ=0.000000D+00 E= 3.330510D+00
MO Center= 5.4D-01, 5.8D-01, 6.5D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 5.712205 8 C s 254 4.163700 10 C px
334 -3.983539 13 C s 172 -3.427694 7 C s
281 3.044528 11 C px 37 -2.544424 2 C s
118 2.461658 5 C s 145 2.448549 6 C s
174 2.328034 7 C py 280 -2.296805 11 C s
Vector 394 Occ=0.000000D+00 E= 3.339347D+00
MO Center= 2.4D-01, -4.0D-01, 1.0D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.552042 8 C d 1 343 -0.443589 13 C d -1
451 0.375081 17 C d -1 260 0.347718 10 C pz
287 -0.313111 11 C pz 348 0.309615 13 C d -1
129 -0.303577 5 C d 1 148 -0.303949 6 C pz
456 -0.284443 17 C d -1 154 -0.281467 6 C d -1
Vector 395 Occ=0.000000D+00 E= 3.346582D+00
MO Center= 3.5D-01, -1.6D+00, 7.6D-06, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
453 0.521456 17 C d 1 345 0.517766 13 C d 1
210 -0.408113 8 C d 1 458 -0.387929 17 C d 1
397 0.381804 15 C d -1 402 -0.372310 15 C d -1
424 -0.325801 16 C d -1 429 0.308863 16 C d -1
445 -0.272912 17 C pz 350 -0.252992 13 C d 1
Vector 396 Occ=0.000000D+00 E= 3.351419D+00
MO Center= 3.5D-01, -1.4D-01, 1.2D-04, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 5.727806 10 C s 199 -5.384226 8 C s
95 -5.121771 4 C s 280 -4.121304 11 C s
334 -3.407445 13 C s 146 -3.182977 6 C px
173 -2.923222 7 C px 255 2.841823 10 C py
118 2.769445 5 C s 200 -2.744044 8 C px
Vector 397 Occ=0.000000D+00 E= 3.381445D+00
MO Center= 6.1D-02, 7.0D-02, 3.2D-05, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.399344 2 C d 1 399 -0.389800 15 C d 1
53 -0.387353 2 C d 1 102 0.373764 4 C d 1
181 -0.362482 7 C d -1 262 -0.362012 10 C d -1
426 0.339979 16 C d 1 431 -0.319154 16 C d 1
80 0.301825 3 C d 1 404 0.300400 15 C d 1
Vector 398 Occ=0.000000D+00 E= 3.387488D+00
MO Center= 5.2D-01, 5.7D-01, 1.5D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 4.129459 5 C s 64 -3.561252 3 C s
394 -3.484052 15 C py 442 -2.761133 17 C s
173 -2.565723 7 C px 419 -2.501688 16 C s
70 -2.286502 3 C py 96 -2.280539 4 C px
338 2.279395 13 C s 122 2.255512 5 C s
Vector 399 Occ=0.000000D+00 E= 3.391730D+00
MO Center= 5.5D-01, 1.9D+00, 3.5D-06, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 3.638086 7 C px 205 -3.052222 8 C py
95 2.735929 4 C s 415 -2.715468 16 C s
91 2.572995 4 C s 43 -2.396216 2 C py
201 2.279623 8 C py 199 2.154111 8 C s
172 -2.049083 7 C s 68 -2.035638 3 C s
Vector 400 Occ=0.000000D+00 E= 3.394194D+00
MO Center= 4.4D-01, 4.2D-01, 5.7D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 2.917735 10 C s 172 -2.061219 7 C s
336 -1.893435 13 C py 68 -1.881215 3 C s
421 1.770727 16 C py 70 1.683431 3 C py
122 1.669660 5 C s 281 1.667738 11 C px
394 -1.464294 15 C py 282 -1.442856 11 C py
Vector 401 Occ=0.000000D+00 E= 3.406804D+00
MO Center= -2.9D-01, 7.1D-01, -6.3D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.324750 2 C s 97 -3.378709 4 C py
68 3.324286 3 C s 415 3.253566 16 C s
10 -3.167976 1 O s 442 -3.171914 17 C s
64 -2.774427 3 C s 284 -2.506551 11 C s
66 2.482197 3 C py 122 -2.447122 5 C s
Vector 402 Occ=0.000000D+00 E= 3.421166D+00
MO Center= 7.4D-01, 4.5D-01, 4.2D-06, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.510871 6 C pz 156 0.472706 6 C d 1
343 -0.402648 13 C d -1 121 -0.389450 5 C pz
256 0.381371 10 C pz 188 0.363921 7 C d 1
345 -0.329073 13 C d 1 183 -0.321906 7 C d 1
260 -0.312529 10 C pz 287 0.295751 11 C pz
Vector 403 Occ=0.000000D+00 E= 3.434188D+00
MO Center= 1.3D-02, 1.5D-01, 7.7D-06, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 4.733135 4 C s 145 3.685956 6 C s
200 3.558566 8 C px 149 -3.355902 6 C s
173 -3.156875 7 C px 199 -2.730841 8 C s
230 2.685471 9 O s 392 2.673491 15 C s
226 2.545900 9 O s 442 2.457465 17 C s
Vector 404 Occ=0.000000D+00 E= 3.437073D+00
MO Center= 4.9D-01, -7.8D-01, 2.5D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 0.495620 11 C pz 175 0.489629 7 C pz
264 -0.466422 10 C d 1 269 0.423894 10 C d 1
289 -0.419250 11 C d -1 179 -0.394515 7 C pz
291 0.378439 11 C d 1 161 -0.366575 6 C d 1
183 -0.367791 7 C d 1 294 0.350875 11 C d -1
Vector 405 Occ=0.000000D+00 E= 3.443645D+00
MO Center= 5.9D-01, -1.7D+00, 1.3D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 3.697815 10 C px 280 -3.173890 11 C s
281 3.004266 11 C px 442 2.460729 17 C s
118 2.387182 5 C s 388 2.344008 15 C s
258 2.027019 10 C px 286 1.962473 11 C py
444 1.956521 17 C py 64 -1.863717 3 C s
Vector 406 Occ=0.000000D+00 E= 3.457552D+00
MO Center= 3.8D-01, 3.1D-01, 6.8D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 6.051848 4 C s 145 5.926294 6 C s
280 4.682297 11 C s 388 -4.049104 15 C s
253 -3.901086 10 C s 172 -3.681387 7 C s
149 -3.586836 6 C s 307 -3.555506 12 O s
119 2.875763 5 C px 392 2.492391 15 C s
Vector 407 Occ=0.000000D+00 E= 3.466851D+00
MO Center= -7.4D-02, 5.0D-02, -2.6D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 0.922096 10 C pz 179 -0.911428 7 C pz
175 0.888476 7 C pz 256 -0.839833 10 C pz
213 -0.806623 8 C d -1 208 0.765077 8 C d -1
152 0.618117 6 C pz 287 -0.595419 11 C pz
291 -0.536171 11 C d 1 148 -0.481516 6 C pz
Vector 408 Occ=0.000000D+00 E= 3.490671D+00
MO Center= -5.8D-01, -1.2D-01, 8.0D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 0.941563 10 C pz 175 0.798767 7 C pz
202 -0.670675 8 C pz 210 -0.598586 8 C d 1
215 0.576035 8 C d 1 451 0.511830 17 C d -1
456 -0.456563 17 C d -1 46 -0.420581 2 C d -1
51 0.379769 2 C d -1 48 -0.377358 2 C d 1
Vector 409 Occ=0.000000D+00 E= 3.501174D+00
MO Center= 3.6D-01, -2.7D-01, 1.3D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 4.113396 8 C py 68 3.671465 3 C s
118 3.563777 5 C s 257 3.351448 10 C s
176 -3.276377 7 C s 254 3.058163 10 C px
146 -2.981638 6 C px 122 -2.959527 5 C s
258 -2.911910 10 C px 172 -2.860024 7 C s
Vector 410 Occ=0.000000D+00 E= 3.513618D+00
MO Center= 3.5D-01, 9.5D-01, -1.3D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 -5.366343 5 C s 64 5.024142 3 C s
199 -3.219920 8 C s 37 -2.857346 2 C s
253 2.719480 10 C s 38 -2.521483 2 C px
147 2.499194 6 C py 119 2.356031 5 C px
442 -2.315776 17 C s 145 2.032111 6 C s
Vector 411 Occ=0.000000D+00 E= 3.528485D+00
MO Center= 5.8D-01, 1.3D-01, -4.9D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 -5.290469 16 C s 145 4.817606 6 C s
280 -3.996621 11 C s 118 -3.429315 5 C s
147 3.033142 6 C py 178 -3.040476 7 C py
388 2.978189 15 C s 338 -2.748491 13 C s
419 2.501005 16 C s 443 2.491050 17 C px
Vector 412 Occ=0.000000D+00 E= 3.530668D+00
MO Center= 8.6D-01, 3.6D-01, 1.7D-04, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.508966 6 C d -1 148 0.495068 6 C pz
283 0.456085 11 C pz 121 -0.436252 5 C pz
154 -0.432604 6 C d -1 348 -0.430423 13 C d -1
294 -0.427260 11 C d -1 343 0.400121 13 C d -1
350 -0.393463 13 C d 1 75 0.379157 3 C d 1
Vector 413 Occ=0.000000D+00 E= 3.552749D+00
MO Center= 7.2D-01, 4.3D-01, -9.4D-05, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 7.841511 5 C s 91 -6.020890 4 C s
280 -5.987740 11 C s 95 5.917707 4 C s
199 5.062127 8 C s 254 4.328632 10 C px
172 -3.658474 7 C s 174 3.521142 7 C py
284 -3.232248 11 C s 334 3.028282 13 C s
Vector 414 Occ=0.000000D+00 E= 3.560118D+00
MO Center= 7.4D-01, -2.1D+00, 1.9D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.649000 13 C d -1 343 -0.571423 13 C d -1
402 0.543563 15 C d -1 391 0.518928 15 C pz
350 -0.489173 13 C d 1 337 -0.481011 13 C pz
397 -0.462031 15 C d -1 345 0.424229 13 C d 1
458 0.420802 17 C d 1 453 -0.409955 17 C d 1
Vector 415 Occ=0.000000D+00 E= 3.567734D+00
MO Center= 2.4D-01, 1.2D+00, 8.9D-05, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 6.152605 6 C s 199 -6.142451 8 C s
91 -5.390343 4 C s 173 -5.163243 7 C px
280 4.655033 11 C s 174 -4.467558 7 C py
172 -3.731709 7 C s 10 3.646155 1 O s
255 3.636122 10 C py 64 3.577421 3 C s
Vector 416 Occ=0.000000D+00 E= 3.568718D+00
MO Center= 3.5D-01, 2.7D+00, -5.2D-05, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.549114 5 C d -1 94 0.545477 4 C pz
132 -0.522027 5 C d -1 53 0.496827 2 C d 1
121 -0.488199 5 C pz 51 -0.467657 2 C d -1
48 -0.450735 2 C d 1 40 -0.428605 2 C pz
46 0.417861 2 C d -1 100 0.380223 4 C d -1
Vector 417 Occ=0.000000D+00 E= 3.592974D+00
MO Center= 3.5D-01, 7.6D-01, 3.0D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.627249 4 C pz 67 0.608150 3 C pz
107 -0.600219 4 C d 1 80 -0.525848 3 C d 1
186 -0.510428 7 C d -1 287 -0.497153 11 C pz
102 0.480586 4 C d 1 152 0.469223 6 C pz
260 0.450255 10 C pz 181 0.446605 7 C d -1
Vector 418 Occ=0.000000D+00 E= 3.606048D+00
MO Center= 2.9D-01, 2.5D-01, -5.5D-05, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
418 0.562846 16 C pz 105 0.541156 4 C d -1
94 -0.521555 4 C pz 202 -0.515986 8 C pz
78 -0.493943 3 C d -1 391 -0.486345 15 C pz
429 0.473881 16 C d -1 121 0.469015 5 C pz
67 0.452423 3 C pz 267 0.442076 10 C d -1
Vector 419 Occ=0.000000D+00 E= 3.608105D+00
MO Center= 8.9D-02, -6.3D-01, 1.2D-04, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 5.505461 6 C s 442 5.451741 17 C s
415 -4.572641 16 C s 255 4.499581 10 C py
443 3.956987 17 C px 64 -2.990254 3 C s
91 2.932021 4 C s 334 2.804818 13 C s
173 -2.738983 7 C px 38 2.531704 2 C px
Vector 420 Occ=0.000000D+00 E= 3.613557D+00
MO Center= 1.9D-01, -2.8D-01, 4.3D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.918985 2 C s 174 -4.837770 7 C py
64 -2.897101 3 C s 199 -2.707100 8 C s
442 -2.469570 17 C s 38 2.226639 2 C px
388 2.125083 15 C s 253 2.094657 10 C s
147 2.056960 6 C py 200 -1.787244 8 C px
Vector 421 Occ=0.000000D+00 E= 3.613733D+00
MO Center= 1.5D-01, 2.4D-01, -4.2D-03, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.970472 2 C s 174 -7.829802 7 C py
64 -4.670288 3 C s 199 -4.386615 8 C s
442 -4.005544 17 C s 38 3.595589 2 C px
388 3.446303 15 C s 253 3.377827 10 C s
147 3.329317 6 C py 200 -2.891400 8 C px
Vector 422 Occ=0.000000D+00 E= 3.624323D+00
MO Center= 1.9D-01, 4.9D-01, 2.2D-05, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -0.598348 10 C pz 186 0.572524 7 C d -1
215 -0.565762 8 C d 1 148 0.550306 6 C pz
154 -0.447895 6 C d -1 181 -0.449979 7 C d -1
188 0.443087 7 C d 1 431 0.429915 16 C d 1
134 -0.410977 5 C d 1 202 0.409019 8 C pz
Vector 423 Occ=0.000000D+00 E= 3.627614D+00
MO Center= 3.5D-01, 8.4D-02, 1.0D-04, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 4.354216 5 C s 37 4.059672 2 C s
91 -4.033928 4 C s 151 -4.024257 6 C py
95 3.768370 4 C s 253 -3.399928 10 C s
257 -3.383677 10 C s 176 3.302609 7 C s
286 -3.115095 11 C py 442 -3.044586 17 C s
Vector 424 Occ=0.000000D+00 E= 3.638485D+00
MO Center= 3.8D-01, -1.9D-01, 7.3D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 8.705402 10 C py 442 6.817967 17 C s
334 -5.711804 13 C s 199 -5.195660 8 C s
282 -4.900043 11 C py 200 -4.818050 8 C px
281 4.143193 11 C px 172 3.920839 7 C s
443 3.445505 17 C px 64 3.029694 3 C s
Vector 425 Occ=0.000000D+00 E= 3.649298D+00
MO Center= 2.3D-05, -8.1D-01, 9.5D-05, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 0.661675 16 C d -1 213 0.638165 8 C d -1
287 -0.617147 11 C pz 445 -0.615254 17 C pz
402 -0.561703 15 C d -1 269 0.543370 10 C d 1
418 0.517190 16 C pz 260 0.504570 10 C pz
424 -0.487579 16 C d -1 105 -0.464067 4 C d -1
Vector 426 Occ=0.000000D+00 E= 3.664012D+00
MO Center= 2.1D-01, -1.2D+00, 1.2D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 4.918534 11 C s 388 -3.599310 15 C s
255 -3.292799 10 C py 173 3.189214 7 C px
199 3.175089 8 C s 37 2.696211 2 C s
172 -2.660082 7 C s 442 -2.438063 17 C s
64 2.406064 3 C s 118 -2.383013 5 C s
Vector 427 Occ=0.000000D+00 E= 3.671680D+00
MO Center= 3.3D-01, 1.5D+00, 9.3D-06, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 6.001801 5 C s 145 -5.766502 6 C s
257 -4.620432 10 C s 176 4.423085 7 C s
151 -3.809997 6 C py 172 -3.654076 7 C s
253 3.605959 10 C s 334 -3.472808 13 C s
146 -3.430996 6 C px 199 -3.367492 8 C s
Vector 428 Occ=0.000000D+00 E= 3.703001D+00
MO Center= 4.8D-01, -9.9D-01, 8.2D-05, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 6.824570 10 C s 415 -5.252492 16 C s
281 4.905547 11 C px 118 3.545942 5 C s
254 3.429587 10 C px 282 -3.439335 11 C py
336 -3.201553 13 C py 173 -2.910563 7 C px
146 -2.874582 6 C px 259 -2.858612 10 C py
Vector 429 Occ=0.000000D+00 E= 3.720234D+00
MO Center= -6.2D-02, 6.5D-01, -2.5D-05, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.229854 7 C d -1 267 -0.923319 10 C d -1
53 0.907215 2 C d 1 159 -0.853135 6 C d -1
40 -0.735671 2 C pz 67 0.708972 3 C pz
134 0.710246 5 C d 1 458 0.697249 17 C d 1
148 -0.668688 6 C pz 94 -0.647856 4 C pz
Vector 430 Occ=0.000000D+00 E= 3.725623D+00
MO Center= -2.0D-01, -3.0D-01, 1.8D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 7.402383 6 C s 442 -5.551812 17 C s
37 -5.428352 2 C s 199 4.681355 8 C s
255 -4.667030 10 C py 280 4.067990 11 C s
174 3.593221 7 C py 64 3.428524 3 C s
200 3.411712 8 C px 95 3.191740 4 C s
Vector 431 Occ=0.000000D+00 E= 3.742716D+00
MO Center= 4.9D-01, 1.0D+00, 2.6D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 5.446766 15 C s 145 4.409869 6 C s
254 3.593042 10 C px 334 -3.588601 13 C s
172 -3.403021 7 C s 415 -3.214384 16 C s
91 -3.064503 4 C s 281 2.886888 11 C px
442 2.859244 17 C s 173 -2.683733 7 C px
Vector 432 Occ=0.000000D+00 E= 3.751705D+00
MO Center= -2.9D-01, -4.3D-01, 1.8D-04, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.929642 10 C d 1 296 0.775700 11 C d 1
283 0.544014 11 C pz 186 0.531319 7 C d -1
256 -0.522500 10 C pz 264 -0.521880 10 C d 1
458 -0.498573 17 C d 1 348 0.491413 13 C d -1
402 0.480271 15 C d -1 80 -0.467382 3 C d 1
Vector 433 Occ=0.000000D+00 E= 3.753543D+00
MO Center= -3.6D-01, 6.7D-01, -1.2D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.015251 7 C d 1 267 -0.896375 10 C d -1
161 0.746025 6 C d 1 458 0.721045 17 C d 1
152 -0.700156 6 C pz 269 -0.683273 10 C d 1
148 0.660970 6 C pz 213 -0.633878 8 C d -1
283 -0.628294 11 C pz 53 -0.588645 2 C d 1
Vector 434 Occ=0.000000D+00 E= 3.757242D+00
MO Center= 5.0D-01, 5.0D-01, -5.2D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 4.380466 16 C s 334 4.291626 13 C s
68 -3.790572 3 C s 338 -3.701947 13 C s
176 3.612602 7 C s 257 -3.198437 10 C s
64 3.120713 3 C s 122 3.131958 5 C s
280 -3.134628 11 C s 390 -2.604599 15 C py
Vector 435 Occ=0.000000D+00 E= 3.770889D+00
MO Center= -5.8D-01, -5.6D-01, 2.4D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
553 0.612944 25 H pz 267 0.574381 10 C d -1
404 0.569256 15 C d 1 294 -0.550650 11 C d -1
287 0.530951 11 C pz 159 -0.522805 6 C d -1
296 -0.522256 11 C d 1 431 0.516399 16 C d 1
260 -0.477686 10 C pz 493 -0.469909 19 H pz
Vector 436 Occ=0.000000D+00 E= 3.789952D+00
MO Center= 4.7D-01, -9.9D-01, 1.9D-04, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 5.332622 13 C s 174 -4.973243 7 C py
147 4.714597 6 C py 307 4.474484 12 O s
280 -3.901812 11 C s 281 -3.317793 11 C px
257 3.203057 10 C s 172 3.054175 7 C s
255 -2.869143 10 C py 122 -2.801025 5 C s
Vector 437 Occ=0.000000D+00 E= 3.813423D+00
MO Center= -4.4D-01, -5.5D-01, 6.7D-05, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 7.656475 8 C py 254 -7.021388 10 C px
145 -6.854981 6 C s 174 6.323746 7 C py
173 6.242935 7 C px 280 5.468099 11 C s
255 5.357224 10 C py 257 4.161161 10 C s
176 -4.136178 7 C s 205 3.864492 8 C py
Vector 438 Occ=0.000000D+00 E= 3.841772D+00
MO Center= -1.8D+00, 1.3D+00, 3.3D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
493 0.866961 19 H pz 51 0.798458 2 C d -1
188 0.683606 7 C d 1 553 0.579614 25 H pz
496 -0.522144 19 H pz 161 0.510019 6 C d 1
186 0.497789 7 C d -1 456 -0.465570 17 C d -1
215 -0.456912 8 C d 1 267 -0.430987 10 C d -1
Vector 439 Occ=0.000000D+00 E= 3.849517D+00
MO Center= 1.1D-01, -5.7D-01, 1.0D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 7.460556 17 C s 415 -7.105000 16 C s
280 6.557255 11 C s 334 -6.176338 13 C s
199 -5.178700 8 C s 172 4.849411 7 C s
388 4.248821 15 C s 255 3.831656 10 C py
443 3.822777 17 C px 417 -3.791916 16 C py
Vector 440 Occ=0.000000D+00 E= 3.858730D+00
MO Center= -1.2D+00, -1.1D+00, 5.8D-04, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
456 -0.905932 17 C d -1 269 0.880893 10 C d 1
553 0.747307 25 H pz 296 0.665967 11 C d 1
188 -0.637354 7 C d 1 51 -0.617293 2 C d -1
267 -0.486414 10 C d -1 431 -0.480100 16 C d 1
348 0.459150 13 C d -1 556 -0.448770 25 H pz
Vector 441 Occ=0.000000D+00 E= 3.887285D+00
MO Center= 1.1D-01, -3.6D-01, 4.2D-05, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 8.067521 10 C s 334 7.951967 13 C s
37 7.757675 2 C s 442 -6.840647 17 C s
388 -6.103837 15 C s 64 -5.935418 3 C s
280 -5.505907 11 C s 199 -5.371190 8 C s
415 5.007059 16 C s 174 -4.915059 7 C py
Vector 442 Occ=0.000000D+00 E= 3.899034D+00
MO Center= 2.5D-01, 1.8D+00, 1.3D-07, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 9.794764 7 C s 145 -7.375098 6 C s
91 -7.065993 4 C s 64 6.923897 3 C s
118 6.861589 5 C s 37 -6.707824 2 C s
253 4.445746 10 C s 119 -4.047408 5 C px
66 -3.725412 3 C py 95 -3.497249 4 C s
Vector 443 Occ=0.000000D+00 E= 3.931385D+00
MO Center= 2.1D-01, 1.9D+00, 1.7D-05, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 5.030532 10 C py 442 4.892987 17 C s
39 4.526114 2 C py 146 -4.029170 6 C px
199 -3.883184 8 C s 174 3.841571 7 C py
419 3.779704 16 C s 173 -3.697838 7 C px
338 -3.513274 13 C s 415 -2.891547 16 C s
Vector 444 Occ=0.000000D+00 E= 3.946048D+00
MO Center= -2.8D-02, 3.3D-01, 2.4D-06, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 3.734316 7 C py 37 -3.372360 2 C s
145 -3.330666 6 C s 444 -3.076707 17 C py
226 2.880946 9 O s 255 -2.806177 10 C py
172 2.749564 7 C s 216 -2.700886 8 C d 2
39 2.621704 2 C py 95 2.585568 4 C s
Vector 445 Occ=0.000000D+00 E= 3.957265D+00
MO Center= 1.1D+00, 4.1D+00, 1.0D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.852690 21 H pz 516 -0.689402 21 H pz
503 0.594748 20 H pz 523 0.513003 22 H pz
506 -0.472119 20 H pz 526 -0.404547 22 H pz
152 -0.369986 6 C pz 260 -0.338527 10 C pz
100 -0.336230 4 C d -1 287 0.327899 11 C pz
Vector 446 Occ=0.000000D+00 E= 3.969230D+00
MO Center= -4.2D-01, -1.0D+00, 2.6D-04, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 5.675519 10 C s 415 5.659803 16 C s
442 -4.760083 17 C s 388 -4.018256 15 C s
254 3.602104 10 C px 443 -3.500711 17 C px
91 3.213422 4 C s 64 -3.144649 3 C s
280 -2.971663 11 C s 255 -2.609593 10 C py
Vector 447 Occ=0.000000D+00 E= 3.970909D+00
MO Center= 4.5D-01, -4.2D+00, 2.9D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
543 0.885511 24 H pz 533 0.735504 23 H pz
546 -0.738468 24 H pz 536 -0.594811 23 H pz
424 0.380507 16 C d -1 429 -0.354302 16 C d -1
179 -0.342740 7 C pz 206 0.291996 8 C pz
397 0.274735 15 C d -1 152 0.252090 6 C pz
Vector 448 Occ=0.000000D+00 E= 3.986359D+00
MO Center= -4.9D-01, 2.2D+00, -3.6D-05, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 10.401988 7 C s 64 9.882223 3 C s
91 -8.720152 4 C s 145 -8.709213 6 C s
37 -7.811602 2 C s 118 7.514019 5 C s
173 4.532856 7 C px 38 -4.209798 2 C px
119 -3.855174 5 C px 93 3.478470 4 C py
Vector 449 Occ=0.000000D+00 E= 3.990834D+00
MO Center= 1.6D-01, 2.0D-02, 1.5D-05, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 5.454051 7 C s 173 4.904610 7 C px
146 4.751475 6 C px 334 -4.196847 13 C s
145 -3.335585 6 C s 118 -3.229977 5 C s
388 3.040284 15 C s 199 -3.015644 8 C s
253 2.905584 10 C s 226 2.130529 9 O s
Vector 450 Occ=0.000000D+00 E= 3.995082D+00
MO Center= 6.9D-01, 3.6D+00, 1.2D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
503 0.851726 20 H pz 506 -0.769896 20 H pz
523 -0.734121 22 H pz 526 0.658187 22 H pz
78 0.406649 3 C d -1 134 0.408499 5 C d 1
129 -0.386032 5 C d 1 73 -0.363687 3 C d -1
67 0.302550 3 C pz 75 -0.228527 3 C d 1
Vector 451 Occ=0.000000D+00 E= 4.013932D+00
MO Center= 2.5D-01, -7.1D-01, 6.9D-05, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.723747 11 C px 254 5.185346 10 C px
280 -5.130139 11 C s 145 5.030978 6 C s
151 4.118462 6 C py 201 -3.853709 8 C py
253 3.846206 10 C s 95 -3.647558 4 C s
257 3.577044 10 C s 173 -3.415651 7 C px
Vector 452 Occ=0.000000D+00 E= 4.021392D+00
MO Center= 1.0D+00, -3.0D+00, 1.9D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
533 0.836880 23 H pz 536 -0.776048 23 H pz
543 -0.685428 24 H pz 546 0.645020 24 H pz
260 -0.513112 10 C pz 391 0.498329 15 C pz
287 0.471329 11 C pz 418 -0.470888 16 C pz
341 -0.447466 13 C pz 449 0.443149 17 C pz
Vector 453 Occ=0.000000D+00 E= 4.024981D+00
MO Center= 1.4D+00, 2.5D+00, 1.3D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.711874 21 H pz 516 -0.692672 21 H pz
523 -0.673558 22 H pz 526 0.632666 22 H pz
179 -0.600246 7 C pz 152 0.556329 6 C pz
94 0.516028 4 C pz 121 -0.500150 5 C pz
503 -0.495402 20 H pz 506 0.466630 20 H pz
Vector 454 Occ=0.000000D+00 E= 4.038973D+00
MO Center= 2.1D-01, -1.2D+00, 7.9D-05, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 12.733104 11 C s 253 -10.538611 10 C s
254 -7.959590 10 C px 281 -6.917426 11 C px
415 -6.536523 16 C s 388 5.733944 15 C s
172 -4.621165 7 C s 334 -4.184226 13 C s
335 3.541134 13 C px 444 -3.451035 17 C py
Vector 455 Occ=0.000000D+00 E= 4.063004D+00
MO Center= -1.7D-01, 3.8D-01, 5.3D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 5.167432 8 C px 95 3.928673 4 C s
174 3.488960 7 C py 199 3.440715 8 C s
255 -3.295381 10 C py 230 2.889556 9 O s
442 -2.642972 17 C s 151 -2.565988 6 C py
149 -2.534591 6 C s 37 -2.452632 2 C s
Vector 456 Occ=0.000000D+00 E= 4.072873D+00
MO Center= 1.5D-01, -6.3D-01, 1.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 4.984695 16 C s 253 4.707781 10 C s
68 -4.001982 3 C s 205 -3.928551 8 C py
338 -3.770216 13 C s 176 3.585148 7 C s
258 3.489902 10 C px 442 -3.419083 17 C s
257 -3.249790 10 C s 280 -3.159478 11 C s
Vector 457 Occ=0.000000D+00 E= 4.102953D+00
MO Center= -3.0D-01, 9.6D-01, 1.1D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 4.809300 6 C s 280 -4.346787 11 C s
419 3.672788 16 C s 172 -3.276709 7 C s
199 3.108578 8 C s 68 -3.056281 3 C s
258 2.927888 10 C px 334 2.698826 13 C s
205 -2.547275 8 C py 338 -2.508212 13 C s
Vector 458 Occ=0.000000D+00 E= 4.124640D+00
MO Center= -1.2D+00, -2.9D-01, 4.1D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 9.047250 7 C s 145 -7.345238 6 C s
37 -5.910910 2 C s 253 5.388597 10 C s
442 -4.870586 17 C s 118 4.845595 5 C s
91 -4.272325 4 C s 64 3.750502 3 C s
334 3.526683 13 C s 280 -3.321313 11 C s
Vector 459 Occ=0.000000D+00 E= 4.129817D+00
MO Center= -6.9D-02, 4.3D-01, 1.8D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 -7.354893 7 C s 145 6.859652 6 C s
199 5.896904 8 C s 37 3.403992 2 C s
205 -3.373170 8 C py 91 3.301489 4 C s
254 3.289717 10 C px 118 -3.047372 5 C s
64 -2.937310 3 C s 282 2.374305 11 C py
Vector 460 Occ=0.000000D+00 E= 4.168126D+00
MO Center= 3.5D-01, -3.0D-01, 3.5D-05, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 6.058449 5 C s 145 -4.656854 6 C s
91 -4.581933 4 C s 442 -3.395019 17 C s
172 3.227742 7 C s 64 3.171166 3 C s
334 -3.019432 13 C s 205 2.749286 8 C py
95 -2.598741 4 C s 119 -2.578996 5 C px
Vector 461 Occ=0.000000D+00 E= 4.194136D+00
MO Center= 3.1D-01, -8.3D-01, 5.0D-05, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 7.396257 10 C s 280 -6.335271 11 C s
199 -5.470810 8 C s 334 5.355545 13 C s
442 -4.835123 17 C s 118 -4.147859 5 C s
388 -3.584828 15 C s 205 -3.288382 8 C py
91 3.124795 4 C s 147 2.854761 6 C py
Vector 462 Occ=0.000000D+00 E= 4.223119D+00
MO Center= -6.3D-01, -4.0D-01, 1.9D-04, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 10.301062 10 C s 172 -8.330767 7 C s
442 -8.007661 17 C s 280 -6.426063 11 C s
37 5.302267 2 C s 145 5.228811 6 C s
415 3.401064 16 C s 178 -3.161146 7 C py
259 -3.118180 10 C py 419 3.055842 16 C s
Vector 463 Occ=0.000000D+00 E= 4.239149D+00
MO Center= -3.3D-01, -4.7D-02, 1.5D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.471327 2 C s 307 4.492711 12 O s
281 -3.147777 11 C px 415 -3.122319 16 C s
145 -3.067450 6 C s 442 2.486986 17 C s
173 2.377791 7 C px 469 -2.389547 18 O s
538 2.020132 24 H s 270 -1.876084 10 C d 2
Vector 464 Occ=0.000000D+00 E= 4.245796D+00
MO Center= -8.4D-01, 1.1D+00, 2.2D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 -5.166531 8 C s 118 5.053899 5 C s
95 4.717865 4 C s 172 4.519394 7 C s
253 3.393928 10 C s 69 -3.166336 3 C px
415 -3.044729 16 C s 14 2.883033 1 O s
145 -2.767470 6 C s 489 -2.682898 19 H s
Vector 465 Occ=0.000000D+00 E= 4.270943D+00
MO Center= -4.0D-01, 2.6D-01, 2.3D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.096532 3 C s 415 -3.978724 16 C s
37 -3.502550 2 C s 205 -2.535043 8 C py
151 -2.311048 6 C py 446 -2.205320 17 C s
389 -2.188674 15 C px 201 -2.041145 8 C py
41 1.960815 2 C s 549 -1.836317 25 H s
Vector 466 Occ=0.000000D+00 E= 4.290307D+00
MO Center= -2.7D-01, 1.3D+00, 1.8D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.942268 3 C s 68 -4.421624 3 C s
95 3.858270 4 C s 122 3.525394 5 C s
118 3.491999 5 C s 258 3.493970 10 C px
37 -2.870921 2 C s 145 -2.813453 6 C s
419 2.768313 16 C s 146 -2.746769 6 C px
Vector 467 Occ=0.000000D+00 E= 4.310794D+00
MO Center= -2.6D-01, -1.2D+00, 3.6D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 4.311968 4 C s 146 -4.071841 6 C px
338 3.840359 13 C s 120 -3.355644 5 C py
420 -3.267638 16 C px 419 -2.998459 16 C s
444 -2.929285 17 C py 416 2.870790 16 C px
69 -2.806965 3 C px 280 -2.778831 11 C s
Vector 468 Occ=0.000000D+00 E= 4.314828D+00
MO Center= 2.6D-01, 2.0D+00, 5.3D-05, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.438749 2 C s 253 6.282294 10 C s
442 -4.918065 17 C s 118 -4.407170 5 C s
388 -3.385736 15 C s 64 -3.281483 3 C s
65 2.923421 3 C px 334 2.842741 13 C s
91 2.772427 4 C s 120 -2.728357 5 C py
Vector 469 Occ=0.000000D+00 E= 4.350288D+00
MO Center= 8.6D-01, 6.9D-01, 2.2D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 8.160148 5 C s 145 -6.244309 6 C s
91 -6.115293 4 C s 95 4.218873 4 C s
64 3.670955 3 C s 392 3.681739 15 C s
68 3.404130 3 C s 518 -3.197256 22 H s
177 2.876705 7 C px 122 -2.844273 5 C s
Vector 470 Occ=0.000000D+00 E= 4.352186D+00
MO Center= 1.1D-01, -1.0D+00, 1.4D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 6.395958 7 C s 442 5.409260 17 C s
415 -5.261518 16 C s 199 -4.398320 8 C s
416 3.979429 16 C px 336 3.581440 13 C py
444 -3.501556 17 C py 39 3.434222 2 C py
254 -3.442290 10 C px 334 -3.335004 13 C s
Vector 471 Occ=0.000000D+00 E= 4.373263D+00
MO Center= -3.0D-02, 2.6D-01, 1.0D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.916637 2 C s 91 5.872402 4 C s
174 -5.754929 7 C py 415 -5.398981 16 C s
95 -5.269511 4 C s 64 -5.150148 3 C s
39 -4.967110 2 C py 388 3.656169 15 C s
199 -3.555338 8 C s 444 -3.561688 17 C py
Vector 472 Occ=0.000000D+00 E= 4.386769D+00
MO Center= -8.8D-02, -1.1D+00, 2.8D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
444 7.675513 17 C py 254 6.980146 10 C px
255 6.561172 10 C py 281 5.420157 11 C px
280 -5.338822 11 C s 416 -5.289095 16 C px
442 5.027868 17 C s 39 4.286135 2 C py
95 -4.196030 4 C s 120 -4.174066 5 C py
Vector 473 Occ=0.000000D+00 E= 4.409990D+00
MO Center= 2.7D-01, 1.3D+00, 1.2D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 8.142900 7 C px 146 7.262888 6 C px
39 -6.659402 2 C py 120 6.040144 5 C py
65 -5.348392 3 C px 92 -5.282150 4 C px
174 -5.140860 7 C py 147 3.939304 6 C py
37 3.134528 2 C s 200 -3.141127 8 C px
Vector 474 Occ=0.000000D+00 E= 4.488301D+00
MO Center= 5.1D-01, 4.2D-02, 3.8D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 5.128328 4 C s 388 4.770177 15 C s
91 -4.559410 4 C s 185 -3.312587 7 C d -2
149 -2.652904 6 C s 416 -2.602951 16 C px
150 -2.440530 6 C px 64 2.379821 3 C s
41 -2.339332 2 C s 54 2.335109 2 C d 2
Vector 475 Occ=0.000000D+00 E= 4.555085D+00
MO Center= 4.3D-01, -8.3D-01, 5.2D-05, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 5.265562 11 C s 145 4.941818 6 C s
172 -4.795673 7 C s 415 -4.151994 16 C s
146 -3.890213 6 C px 173 -3.585680 7 C px
253 -3.001109 10 C s 388 2.754731 15 C s
351 2.652337 13 C d 2 442 2.588958 17 C s
Vector 476 Occ=0.000000D+00 E= 4.573473D+00
MO Center= 1.1D-01, 1.2D+00, -2.6D-06, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 3.142536 10 C px 91 3.062252 4 C s
508 -2.853768 21 H s 176 -2.647287 7 C s
257 2.625468 10 C s 281 2.581297 11 C px
37 -2.533856 2 C s 104 2.394872 4 C d -2
173 -2.353424 7 C px 185 -2.317097 7 C d -2
Vector 477 Occ=0.000000D+00 E= 4.699997D+00
MO Center= 5.6D-01, 8.3D-01, 3.9D-05, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 3.703593 15 C s 253 -3.555422 10 C s
95 -3.244702 4 C s 91 2.794382 4 C s
307 2.623018 12 O s 172 -2.120372 7 C s
97 2.028298 4 C py 335 1.954165 13 C px
151 1.916573 6 C py 280 1.906911 11 C s
Vector 478 Occ=0.000000D+00 E= 4.741378D+00
MO Center= 5.5D-03, -2.8D-01, 1.1D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 -3.529851 16 C s 64 3.213315 3 C s
538 2.784922 24 H s 253 2.758646 10 C s
151 2.671933 6 C py 176 -2.299774 7 C s
118 -2.167764 5 C s 257 2.077314 10 C s
286 2.075037 11 C py 498 -2.068463 20 H s
Vector 479 Occ=0.000000D+00 E= 4.763503D+00
MO Center= 9.2D-02, 4.6D-01, 5.2D-05, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 3.219959 12 O s 64 3.086540 3 C s
118 -3.090586 5 C s 415 2.930094 16 C s
280 -2.304429 11 C s 498 -2.174086 20 H s
538 -2.108916 24 H s 95 1.932263 4 C s
147 1.885007 6 C py 39 -1.656378 2 C py
Vector 480 Occ=0.000000D+00 E= 4.833233D+00
MO Center= 6.3D-01, 7.0D-01, 6.3D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 6.092254 11 C py 176 -5.453279 7 C s
257 5.464326 10 C s 151 4.852353 6 C py
149 -4.248288 6 C s 41 -4.066887 2 C s
95 3.891212 4 C s 205 3.199608 8 C py
446 2.942179 17 C s 177 2.881061 7 C px
Vector 481 Occ=0.000000D+00 E= 4.958778D+00
MO Center= 7.3D-01, -1.9D+00, 1.2D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 2.602160 16 C s 176 2.381913 7 C s
393 2.351632 15 C px 340 2.332050 13 C py
199 2.277073 8 C s 95 2.264196 4 C s
338 -1.998066 13 C s 37 -1.983579 2 C s
124 -1.963405 5 C py 286 -1.942244 11 C py
Vector 482 Occ=0.000000D+00 E= 5.013264D+00
MO Center= 1.2D+00, 3.3D-01, -2.5D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 1.466132 12 O pz 302 -1.157786 12 O pz
310 -1.153155 12 O pz 314 0.716073 12 O pz
152 -0.565826 6 C pz 9 -0.528209 1 O pz
287 -0.498486 11 C pz 5 0.424839 1 O pz
260 0.406792 10 C pz 13 0.394505 1 O pz
Vector 483 Occ=0.000000D+00 E= 5.036487D+00
MO Center= -1.8D+00, 1.7D+00, -2.0D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.378899 1 O pz 179 1.227923 7 C pz
44 -1.160698 2 C pz 5 -1.099277 1 O pz
13 -0.986426 1 O pz 152 -0.685309 6 C pz
17 0.566364 1 O pz 71 0.541790 3 C pz
306 0.534972 12 O pz 468 0.534604 18 O pz
Vector 484 Occ=0.000000D+00 E= 5.041688D+00
MO Center= -2.2D+00, -1.9D+00, 4.5D-04, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
468 1.446957 18 O pz 449 -1.222152 17 C pz
464 -1.156443 18 O pz 260 1.057921 10 C pz
472 -1.044837 18 O pz 44 0.668902 2 C pz
179 -0.613685 7 C pz 476 0.613137 18 O pz
9 -0.588451 1 O pz 422 0.526742 16 C pz
Vector 485 Occ=0.000000D+00 E= 5.060796D+00
MO Center= 6.2D-01, 2.3D-01, 2.2D-06, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 2.288172 10 C px 393 1.884433 15 C px
281 1.849407 11 C px 280 -1.670883 11 C s
340 1.670438 13 C py 151 1.648880 6 C py
277 -1.586209 11 C px 197 1.543065 8 C py
170 1.513346 7 C py 419 1.474606 16 C s
Vector 486 Occ=0.000000D+00 E= 5.081284D+00
MO Center= -2.4D+00, 5.8D-02, 8.7D-05, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.596273 9 O pz 221 -1.271772 9 O pz
206 -1.108529 8 C pz 229 -1.103434 9 O pz
233 0.745341 9 O pz 179 0.537703 7 C pz
260 0.450939 10 C pz 202 0.381776 8 C pz
256 -0.271433 10 C pz 175 -0.262384 7 C pz
Vector 487 Occ=0.000000D+00 E= 5.081698D+00
MO Center= 6.0D-01, 3.3D+00, 2.0D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -1.812595 3 C py 115 -1.775506 5 C px
123 1.738247 5 C px 69 1.676049 3 C px
118 1.649536 5 C s 64 -1.557983 3 C s
145 1.540988 6 C s 62 1.469483 3 C py
173 -1.404106 7 C px 500 1.401651 20 H s
Vector 488 Occ=0.000000D+00 E= 5.115547D+00
MO Center= 5.6D-01, -2.9D+00, 2.2D-04, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.207814 4 C s 415 2.349275 16 C s
388 -1.776996 15 C s 393 -1.691133 15 C px
43 -1.570660 2 C py 149 -1.573819 6 C s
338 1.571785 13 C s 421 -1.490410 16 C py
41 -1.391025 2 C s 459 -1.326575 17 C d 2
Vector 489 Occ=0.000000D+00 E= 5.121754D+00
MO Center= 2.8D+00, -1.9D+00, -2.9D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
341 -1.599461 13 C pz 360 1.518094 14 O pz
287 1.488079 11 C pz 356 -1.209290 14 O pz
364 -1.049759 14 O pz 260 -1.031474 10 C pz
395 0.845889 15 C pz 368 0.750122 14 O pz
449 0.747809 17 C pz 422 -0.602624 16 C pz
Vector 490 Occ=0.000000D+00 E= 5.137541D+00
MO Center= 1.1D+00, 2.7D+00, 8.1D-05, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 4.774124 5 C s 91 -4.288620 4 C s
95 3.643474 4 C s 64 3.248231 3 C s
147 -2.340594 6 C py 257 -2.039220 10 C s
37 -1.894161 2 C s 176 1.845565 7 C s
119 -1.782351 5 C px 135 1.749373 5 C d 2
Vector 491 Occ=0.000000D+00 E= 5.210745D+00
MO Center= 3.8D-01, -1.5D+00, 9.4D-05, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
440 2.938565 17 C py 266 -2.262245 10 C d -2
412 -2.041175 16 C px 251 1.986033 10 C py
385 -1.776214 15 C px 282 1.731619 11 C py
197 1.534007 8 C py 293 -1.516584 11 C d -2
455 1.470703 17 C d -2 413 1.462693 16 C py
Vector 492 Occ=0.000000D+00 E= 5.278843D+00
MO Center= 1.3D-01, 2.1D+00, -1.0D-05, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.850135 2 C py 116 -2.495586 5 C py
61 2.180331 3 C px 201 2.091157 8 C py
88 2.078230 4 C px 185 -2.017228 7 C d -2
170 1.764944 7 C py 158 -1.681134 6 C d -2
142 -1.582422 6 C px 50 1.517312 2 C d -2
Vector 493 Occ=0.000000D+00 E= 5.402056D+00
MO Center= 1.4D+00, -1.4D+00, -1.4D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 3.828782 10 C py 282 -3.355869 11 C py
336 -3.297498 13 C py 419 3.163652 16 C s
145 -3.146799 6 C s 338 -2.951729 13 C s
118 2.762727 5 C s 199 -2.725718 8 C s
280 2.427806 11 C s 201 2.353869 8 C py
Vector 494 Occ=0.000000D+00 E= 5.517030D+00
MO Center= -9.2D-01, 5.2D-02, -1.8D-06, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 6.082968 8 C py 254 -5.809580 10 C px
173 5.721640 7 C px 280 4.367933 11 C s
281 -4.380258 11 C px 146 4.299579 6 C px
145 -3.677145 6 C s 174 2.785564 7 C py
336 2.783015 13 C py 189 2.524602 7 C d 2
Vector 495 Occ=0.000000D+00 E= 5.619821D+00
MO Center= -8.4D-01, -3.4D-01, 5.9D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 5.816906 4 C s 281 -4.294058 11 C px
254 -3.899192 10 C px 444 -3.448867 17 C py
336 3.131875 13 C py 43 -3.115040 2 C py
255 -3.110732 10 C py 420 -2.649293 16 C px
393 -2.556046 15 C px 338 2.459238 13 C s
Vector 496 Occ=0.000000D+00 E= 5.655534D+00
MO Center= 1.4D-01, -4.7D-01, 1.9D-05, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.189413 11 C px 95 3.147955 4 C s
307 -3.136739 12 O s 254 2.347379 10 C px
253 2.108651 10 C s 146 2.090931 6 C px
336 -1.954252 13 C py 469 1.920897 18 O s
392 1.661582 15 C s 149 -1.603176 6 C s
Vector 497 Occ=0.000000D+00 E= 5.683202D+00
MO Center= -2.2D+00, 5.8D-01, 1.3D-05, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.751788 1 O s 37 -2.084375 2 C s
469 -2.078670 18 O s 43 -1.974229 2 C py
16 1.855918 1 O py 286 1.847508 11 C py
174 1.787391 7 C py 255 1.757339 10 C py
232 1.722210 9 O py 178 1.692574 7 C py
Vector 498 Occ=0.000000D+00 E= 6.030322D+00
MO Center= 2.2D+00, -1.6D+00, -2.0D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 3.912009 14 O s 286 -2.687889 11 C py
331 -2.223732 13 C px 95 -2.085497 4 C s
358 -1.850489 14 O px 351 -1.717394 13 C d 2
149 1.626339 6 C s 334 -1.589040 13 C s
307 -1.577000 12 O s 442 -1.558982 17 C s
Vector 499 Occ=0.000000D+00 E= 6.136955D+00
MO Center= -2.1D+00, -3.9D-01, 1.8D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 4.394711 9 O s 95 -3.183197 4 C s
196 2.810038 8 C px 223 1.966718 9 O px
199 -1.915651 8 C s 200 1.889835 8 C px
307 -1.694291 12 O s 43 1.528291 2 C py
281 1.510067 11 C px 227 1.403900 9 O px
Vector 500 Occ=0.000000D+00 E= 6.162415D+00
MO Center= -7.4D-01, -9.8D-01, 1.5D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 2.467992 10 C px 361 -2.451919 14 O s
442 2.219552 17 C s 459 -2.195351 17 C d 2
266 -2.027687 10 C d -2 444 1.989604 17 C py
176 -1.872370 7 C s 293 -1.616643 11 C d -2
173 -1.606923 7 C px 257 1.613721 10 C s
Vector 501 Occ=0.000000D+00 E= 6.176260D+00
MO Center= -1.8D+00, 6.6D-01, 4.3D-05, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 3.587761 10 C py 442 3.089016 17 C s
226 -2.854518 9 O s 200 -2.800701 8 C px
54 -2.224240 2 C d 2 37 2.073409 2 C s
185 2.017169 7 C d -2 174 -1.947008 7 C py
282 -1.759981 11 C py 199 -1.712216 8 C s
Vector 502 Occ=0.000000D+00 E= 6.241070D+00
MO Center= 2.3D-01, 7.3D-01, -1.7D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 -3.391280 7 C py 37 3.245426 2 C s
118 -2.731364 5 C s 39 -2.413216 2 C py
147 2.339825 6 C py 173 2.348309 7 C px
255 -2.334655 10 C py 442 -2.163919 17 C s
253 2.044274 10 C s 172 -2.017198 7 C s
Vector 503 Occ=0.000000D+00 E= 6.815508D+00
MO Center= -2.3D+00, 3.8D-02, 1.1D-04, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 1.111939 9 O d -1 240 -0.585389 9 O d -1
179 0.437824 7 C pz 260 -0.432634 10 C pz
213 0.313763 8 C d -1 449 0.311376 17 C pz
44 -0.307749 2 C pz 287 0.242871 11 C pz
152 -0.232400 6 C pz 316 -0.148765 12 O d -1
Vector 504 Occ=0.000000D+00 E= 6.848911D+00
MO Center= 2.9D+00, -2.0D+00, -3.0D-04, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 1.096290 14 O d -1 375 -0.569121 14 O d -1
348 0.313839 13 C d -1 478 0.195882 18 O d -1
372 0.140359 14 O d 1 152 -0.127696 6 C pz
235 -0.123651 9 O d -1 296 0.122773 11 C d 1
483 -0.113611 18 O d -1 283 -0.113021 11 C pz
Vector 505 Occ=0.000000D+00 E= 6.880687D+00
MO Center= -1.7D+00, 1.7D+00, -2.1D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.968697 1 O d -1 24 -0.591723 1 O d -1
318 -0.475903 12 O d 1 478 -0.371827 18 O d -1
323 0.294284 12 O d 1 51 0.237979 2 C d -1
496 0.225435 19 H pz 483 0.223856 18 O d -1
13 -0.184485 1 O pz 310 0.169681 12 O pz
Vector 506 Occ=0.000000D+00 E= 6.894944D+00
MO Center= -2.0D+00, -1.4D+00, 3.4D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 0.957514 18 O d -1 483 -0.586259 18 O d -1
19 0.509971 1 O d -1 24 -0.316701 1 O d -1
318 0.282616 12 O d 1 456 0.261263 17 C d -1
556 -0.224581 25 H pz 472 0.179932 18 O pz
323 -0.178335 12 O d 1 51 0.176596 2 C d -1
Vector 507 Occ=0.000000D+00 E= 6.921473D+00
MO Center= 6.2D-01, -1.5D-01, -1.1D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 0.930524 12 O d 1 323 -0.605600 12 O d 1
478 -0.425455 18 O d -1 310 -0.375510 12 O pz
19 0.303900 1 O d -1 159 -0.293095 6 C d -1
294 0.277240 11 C d -1 483 0.267742 18 O d -1
372 0.266050 14 O d 1 237 -0.254947 9 O d 1
Vector 508 Occ=0.000000D+00 E= 6.927112D+00
MO Center= -2.4D+00, 5.4D-02, 1.0D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 2.756991 4 C s 199 -2.701085 8 C s
253 2.529799 10 C s 200 -2.409989 8 C px
37 2.198814 2 C s 174 -1.863779 7 C py
442 1.837325 17 C s 172 1.747176 7 C s
255 1.733279 10 C py 280 -1.725484 11 C s
Vector 509 Occ=0.000000D+00 E= 6.943078D+00
MO Center= -2.3D+00, 2.5D+00, -2.8D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.109774 1 O d 1 26 -0.736884 1 O d 1
53 -0.428140 2 C d 1 13 0.328044 1 O pz
480 0.209792 18 O d 1 19 0.155489 1 O d -1
188 0.156138 7 C d 1 179 0.151446 7 C pz
78 0.147375 3 C d -1 485 -0.136165 18 O d 1
Vector 510 Occ=0.000000D+00 E= 6.948292D+00
MO Center= -2.2D+00, -2.4D+00, 5.7D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
480 1.098958 18 O d 1 485 -0.719173 18 O d 1
458 -0.419283 17 C d 1 472 0.321209 18 O pz
316 -0.202898 12 O d -1 21 -0.193350 1 O d 1
478 -0.183930 18 O d -1 269 0.155730 10 C d 1
429 -0.147604 16 C d -1 260 0.137241 10 C pz
Vector 511 Occ=0.000000D+00 E= 6.951643D+00
MO Center= 3.1D+00, -1.9D+00, -3.5D-04, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 5.277163 11 C s 253 -3.786423 10 C s
388 3.783387 15 C s 254 -3.299311 10 C px
415 -3.180650 16 C s 281 -2.705602 11 C px
335 2.404927 13 C px 361 -1.933890 14 O s
443 1.758099 17 C px 334 -1.582074 13 C s
Vector 512 Occ=0.000000D+00 E= 7.031798D+00
MO Center= 1.7D+00, -3.3D-01, -2.2D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.952716 12 O d -1 321 -0.707233 12 O d -1
372 -0.539964 14 O d 1 377 0.358240 14 O d 1
161 -0.335446 6 C d 1 296 0.272002 11 C d 1
318 0.247110 12 O d 1 159 -0.230402 6 C d -1
188 -0.229857 7 C d 1 269 0.204753 10 C d 1
Vector 513 Occ=0.000000D+00 E= 7.065961D+00
MO Center= -2.2D+00, 6.0D-02, 9.0D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 1.117812 9 O d 1 242 -0.830478 9 O d 1
215 -0.614498 8 C d 1 229 0.528016 9 O pz
186 0.315083 7 C d -1 267 -0.291031 10 C d -1
318 0.219957 12 O d 1 269 0.191468 10 C d 1
198 -0.178131 8 C pz 456 -0.173149 17 C d -1
Vector 514 Occ=0.000000D+00 E= 7.111575D+00
MO Center= 1.7D+00, 1.2D-01, -2.2D-04, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 6.534881 6 C s 280 5.649232 11 C s
172 -4.805407 7 C s 253 -4.047354 10 C s
173 -2.539112 7 C px 146 -2.346380 6 C px
118 -2.206805 5 C s 91 2.047220 4 C s
254 -2.009743 10 C px 119 1.661541 5 C px
Vector 515 Occ=0.000000D+00 E= 7.112357D+00
MO Center= 2.6D+00, -1.4D+00, -2.8D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 0.980416 14 O d 1 377 -0.725261 14 O d 1
316 0.575787 12 O d -1 350 -0.545506 13 C d 1
321 -0.468941 12 O d -1 364 -0.445499 14 O pz
294 -0.326634 11 C d -1 296 0.269706 11 C d 1
267 0.220369 10 C d -1 161 -0.217413 6 C d 1
Vector 516 Occ=0.000000D+00 E= 7.167210D+00
MO Center= -2.4D+00, 2.2D+00, -2.4D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.290180 2 C s 172 -3.713977 7 C s
10 -3.487143 1 O s 64 -3.456191 3 C s
95 2.228576 4 C s 118 -2.105996 5 C s
91 1.896847 4 C s 145 1.743624 6 C s
488 1.550993 19 H s 14 -1.503444 1 O s
Vector 517 Occ=0.000000D+00 E= 7.180581D+00
MO Center= -2.2D+00, -2.1D+00, 5.0D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 6.345190 17 C s 469 -3.403630 18 O s
253 -3.214323 10 C s 415 -3.127582 16 C s
37 -2.948539 2 C s 205 -2.164928 8 C py
419 1.646144 16 C s 470 -1.560358 18 O px
548 1.556301 25 H s 338 -1.532173 13 C s
Vector 518 Occ=0.000000D+00 E= 7.265761D+00
MO Center= -2.4D+00, 1.9D-02, 1.1D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 5.957701 8 C s 226 -3.200802 9 O s
230 -2.182798 9 O s 227 -2.099981 9 O px
253 -1.693089 10 C s 37 -1.538447 2 C s
172 -1.287867 7 C s 442 -1.225882 17 C s
174 1.178909 7 C py 469 1.034184 18 O s
Vector 519 Occ=0.000000D+00 E= 7.296920D+00
MO Center= 6.5D-01, -1.9D+00, 4.0D-05, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 2.420174 13 C s 199 2.165890 8 C s
145 2.015673 6 C s 255 -1.957806 10 C py
172 -1.864415 7 C s 173 -1.196534 7 C px
282 1.097358 11 C py 254 1.034381 10 C px
443 -1.018019 17 C px 201 -0.993848 8 C py
Vector 520 Occ=0.000000D+00 E= 7.318701D+00
MO Center= 2.7D+00, -1.9D+00, -2.6D-04, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 6.720091 13 C s 361 -3.323489 14 O s
442 -3.327102 17 C s 388 -2.546003 15 C s
415 2.268492 16 C s 362 2.071163 14 O px
255 -1.610690 10 C py 280 -1.618330 11 C s
365 -1.610678 14 O s 286 1.501269 11 C py
Vector 521 Occ=0.000000D+00 E= 7.327977D+00
MO Center= -2.0D+00, 2.1D+00, -2.8D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 1.999163 8 C s 50 1.456928 2 C d -2
95 -1.397512 4 C s 174 1.254328 7 C py
12 1.200730 1 O py 14 -1.060093 1 O s
18 -1.047288 1 O d -2 23 1.016446 1 O d -2
253 -0.997917 10 C s 81 0.929811 3 C d 2
Vector 522 Occ=0.000000D+00 E= 7.348272D+00
MO Center= -2.3D+00, -4.1D-02, 1.1D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 1.863362 7 C px 212 -1.844174 8 C d -2
254 -1.352560 10 C px 95 -1.318025 4 C s
228 -1.258548 9 O py 201 1.136579 8 C py
41 1.106383 2 C s 234 1.106595 9 O d -2
239 -1.110963 9 O d -2 205 -1.075637 8 C py
Vector 523 Occ=0.000000D+00 E= 7.358065D+00
MO Center= -2.0D-01, -1.8D+00, 1.3D-04, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 1.662890 6 C s 420 -1.538682 16 C px
199 -1.527141 8 C s 95 1.419076 4 C s
151 -1.380172 6 C py 340 -1.351830 13 C py
419 -1.262434 16 C s 347 1.216087 13 C d -2
338 1.200490 13 C s 455 1.206407 17 C d -2
Vector 524 Occ=0.000000D+00 E= 7.505647D+00
MO Center= -2.4D+00, 2.6D+00, -3.1D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.338588 3 C s 488 -2.330994 19 H s
145 -2.126217 6 C s 39 -2.090818 2 C py
12 1.869207 1 O py 38 -1.800509 2 C px
419 1.804440 16 C s 14 -1.731832 1 O s
338 -1.722086 13 C s 173 1.683545 7 C px
Vector 525 Occ=0.000000D+00 E= 7.521030D+00
MO Center= -2.3D+00, -2.5D+00, 5.8D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.065544 4 C s 280 2.587809 11 C s
254 -2.342195 10 C px 415 -2.282663 16 C s
548 2.268967 25 H s 444 -2.049247 17 C py
443 2.014485 17 C px 471 1.975441 18 O py
420 -1.869643 16 C px 473 1.815618 18 O s
Vector 526 Occ=0.000000D+00 E= 7.592162D+00
MO Center= 1.4D+00, 1.5D-01, -2.0D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 4.220600 11 C s 253 -3.495964 10 C s
254 -3.377447 10 C px 281 -3.305116 11 C px
145 3.116992 6 C s 307 -2.539836 12 O s
309 -1.678494 12 O py 158 -1.554979 6 C d -2
297 1.484088 11 C d 2 185 -1.415876 7 C d -2
Vector 527 Occ=0.000000D+00 E= 7.642146D+00
MO Center= 1.6D+00, 1.1D-01, -2.2D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 4.299092 6 C px 281 -4.133234 11 C px
173 3.998563 7 C px 309 -3.713258 12 O py
254 -3.591497 10 C px 201 2.893935 8 C py
172 2.828096 7 C s 145 -2.251507 6 C s
282 -2.143493 11 C py 253 -1.899212 10 C s
Vector 528 Occ=0.000000D+00 E= 2.364960D+01
MO Center= 4.4D-01, 8.2D-01, 2.4D-05, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 2.132333 8 C s 172 -1.558660 7 C s
253 -1.559258 10 C s 338 -1.093706 13 C s
340 1.031291 13 C py 419 0.993004 16 C s
122 -0.858275 5 C s 393 0.854837 15 C px
83 -0.821834 4 C s 137 -0.762688 6 C s
Vector 529 Occ=0.000000D+00 E= 2.380661D+01
MO Center= 3.0D-01, -5.9D-01, 1.1D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -1.969405 11 C py 176 1.921136 7 C s
257 -1.763193 10 C s 151 -1.676599 6 C py
41 1.477154 2 C s 149 1.071773 6 C s
446 -1.007038 17 C s 254 0.996661 10 C px
338 -0.993157 13 C s 380 -0.985814 15 C s
Vector 530 Occ=0.000000D+00 E= 2.396870D+01
MO Center= -4.1D-01, 1.8D-01, 2.2D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 1.389632 8 C px 191 1.130858 8 C s
255 -1.045476 10 C py 164 -1.034168 7 C s
226 1.034791 9 O s 190 -1.023627 8 C s
245 -0.979018 10 C s 174 0.952287 7 C py
163 0.939979 7 C s 244 0.890085 10 C s
Vector 531 Occ=0.000000D+00 E= 2.403018D+01
MO Center= 6.2D-01, 1.5D+00, 1.3D-05, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.167730 3 C s 55 -1.059284 3 C s
145 1.054855 6 C s 137 0.984189 6 C s
110 -0.968103 5 C s 136 -0.889789 6 C s
109 0.877848 5 C s 176 0.873368 7 C s
257 -0.766140 10 C s 326 -0.763891 13 C s
Vector 532 Occ=0.000000D+00 E= 2.403426D+01
MO Center= 4.1D-01, -2.4D-01, 2.2D-05, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 1.071123 13 C s 280 -0.997578 11 C s
325 -0.969411 13 C s 434 0.933439 17 C s
29 -0.922593 2 C s 433 -0.844396 17 C s
28 0.834020 2 C s 37 -0.833045 2 C s
380 -0.753840 15 C s 254 0.731444 10 C px
Vector 533 Occ=0.000000D+00 E= 2.404823D+01
MO Center= 5.8D-01, -5.6D-01, -1.6D-07, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 1.377310 11 C s 253 -1.170536 10 C s
272 1.094030 11 C s 254 -0.997283 10 C px
271 -0.989073 11 C s 172 0.965852 7 C s
146 0.943568 6 C px 326 -0.891680 13 C s
281 -0.838301 11 C px 325 0.806021 13 C s
Vector 534 Occ=0.000000D+00 E= 2.409579D+01
MO Center= 6.5D-01, 5.2D-01, 9.9D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.173261 4 C s 82 -1.061293 4 C s
95 0.893489 4 C s 407 -0.896470 16 C s
380 0.884261 15 C s 110 -0.875788 5 C s
406 0.811596 16 C s 379 -0.800698 15 C s
109 0.793078 5 C s 191 0.688701 8 C s
Vector 535 Occ=0.000000D+00 E= 2.412056D+01
MO Center= 3.3D-01, -4.1D-01, 8.7D-05, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
407 1.047341 16 C s 406 -0.947054 16 C s
255 -0.894843 10 C py 380 -0.867848 15 C s
56 -0.850522 3 C s 282 0.828970 11 C py
174 -0.783784 7 C py 379 0.785064 15 C s
443 -0.780754 17 C px 55 0.768724 3 C s
Vector 536 Occ=0.000000D+00 E= 2.415269D+01
MO Center= 1.5D-01, 1.0D-01, 6.9D-05, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 1.773250 8 C s 407 0.952603 16 C s
164 -0.879149 7 C s 406 -0.859349 16 C s
255 -0.831604 10 C py 83 0.815861 4 C s
56 0.808521 3 C s 172 -0.804898 7 C s
163 0.791553 7 C s 174 0.792414 7 C py
Vector 537 Occ=0.000000D+00 E= 2.423464D+01
MO Center= 7.6D-02, 1.7D+00, -3.1D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.388738 2 C s 28 -1.243411 2 C s
110 -1.175723 5 C s 109 1.056362 5 C s
33 -0.917939 2 C s 95 -0.823606 4 C s
114 0.749218 5 C s 281 -0.739131 11 C px
164 0.708490 7 C s 137 -0.701401 6 C s
Vector 538 Occ=0.000000D+00 E= 2.425925D+01
MO Center= 3.0D-01, -1.3D+00, 8.0D-05, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 -1.216730 17 C s 326 1.164961 13 C s
433 1.089300 17 C s 325 -1.043562 13 C s
176 -0.968221 7 C s 174 -0.957898 7 C py
245 -0.922504 10 C s 257 0.894077 10 C s
244 0.827229 10 C s 438 0.823977 17 C s
Vector 539 Occ=0.000000D+00 E= 2.430043D+01
MO Center= 1.8D-01, 2.0D-01, -2.5D-05, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.480007 4 C s 280 1.218779 11 C s
272 1.174980 11 C s 205 -1.114139 8 C py
271 -1.050202 11 C s 164 -1.043734 7 C s
254 -0.994125 10 C px 191 -0.963161 8 C s
163 0.934315 7 C s 146 0.912832 6 C px
Vector 540 Occ=0.000000D+00 E= 2.433869D+01
MO Center= -3.3D-01, -2.6D-01, 3.6D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 1.541232 8 C s 190 -1.373150 8 C s
255 -1.259644 10 C py 145 -1.178850 6 C s
281 -1.152168 11 C px 195 -1.047488 8 C s
442 -0.909758 17 C s 137 -0.902391 6 C s
266 -0.905951 10 C d -2 245 0.828434 10 C s
Vector 541 Occ=0.000000D+00 E= 5.004145D+01
MO Center= -2.4D+00, 2.4D+00, -2.7D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -2.261969 1 O s 1 2.160886 1 O s
38 -1.372633 2 C px 145 -1.228488 6 C s
10 -1.131144 1 O s 173 1.051742 7 C px
64 0.943660 3 C s 91 -0.931224 4 C s
174 0.835559 7 C py 205 0.714406 8 C py
Vector 542 Occ=0.000000D+00 E= 5.004806D+01
MO Center= -2.2D+00, -2.2D+00, 5.0D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
461 -2.181148 18 O s 460 2.083966 18 O s
443 -1.340754 17 C px 469 -1.098836 18 O s
255 -0.964830 10 C py 280 -0.949223 11 C s
415 0.862802 16 C s 199 0.840314 8 C s
388 -0.785085 15 C s 254 0.774923 10 C px
Vector 543 Occ=0.000000D+00 E= 5.007636D+01
MO Center= 4.2D-01, -4.4D-02, -1.1D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 -1.831438 12 O s 298 1.746860 12 O s
199 1.583468 8 C s 307 -1.248287 12 O s
218 -1.200653 9 O s 217 1.147558 9 O s
311 -0.968864 12 O s 147 -0.863218 6 C py
254 0.800071 10 C px 174 0.730461 7 C py
Vector 544 Occ=0.000000D+00 E= 5.013271D+01
MO Center= 2.3D+00, -1.8D+00, -2.4D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
353 -2.153973 14 O s 352 2.058115 14 O s
280 1.561995 11 C s 253 -1.511889 10 C s
335 1.472509 13 C px 388 1.348196 15 C s
415 -1.252828 16 C s 254 -1.013760 10 C px
281 -0.851813 11 C px 361 -0.828217 14 O s
Vector 545 Occ=0.000000D+00 E= 5.016770D+01
MO Center= -5.9D-01, -1.6D-02, -4.1D-05, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 1.762524 8 C px 218 1.764491 9 O s
217 -1.682846 9 O s 145 1.503538 6 C s
255 -1.445280 10 C py 299 -1.431542 12 O s
298 1.362545 12 O s 174 1.196927 7 C py
280 1.062437 11 C s 311 -1.018812 12 O s
center of mass
--------------
x = 0.00019894 y = -0.02381622 z = 0.00004585
moments of inertia (a.u.)
------------------
4983.057851262342 441.994296487606 0.161050848824
441.994296487606 2498.321596583021 0.217955721515
0.161050848824 0.217955721515 7481.379332690984
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000
1 1 0 0 -2.261417 -1.046176 -1.046176 -0.169065
1 0 1 0 3.570902 1.810646 1.810646 -0.050390
1 0 0 1 0.001388 -0.003156 -0.003156 0.007699
2 2 0 0 -116.603350 -708.186726 -708.186726 1299.770101
2 1 1 0 15.636396 114.981308 114.981308 -214.326220
2 1 0 1 -0.000797 0.042757 0.042757 -0.086312
2 0 2 0 -58.279918 -1376.966028 -1376.966028 2695.652139
2 0 1 1 -0.004132 0.057347 0.057347 -0.118826
2 0 0 2 -80.411261 -40.205647 -40.205647 0.000033
Task times cpu: 193.9s wall: 197.8s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-153814.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 63 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345898 28.345898 28.345898
max element 0.275783345367533
Task times cpu: 0.6s wall: 0.9s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-153814.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 64 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345898 28.345898 28.345898
max element 0.257292945049401
Task times cpu: 0.6s wall: 0.9s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 24 57
current total bytes 0 0
maximum total bytes 1519808 64437480
maximum total K-bytes 1520 64438
maximum total M-bytes 2 65
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: 24495.9s wall: 26110.9s
# MYMACHINENAME: Eric Bylaska - constance.pnl.gov :MYMACHINENAME
##################### end nwoutput #######################
All requests to Arrows were successful.
KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.