Results from an EMSL Arrows Request
Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)
nwdatafile: fetch Id=78934 datafilename=mo_orbital_nwchemarrows-2024-1-31-17-38-181189.out-355981-2024-1-31-10:39:36
argument 1 = /anfhome/eric.bylaska/Work/SNWC/arrows-181189/nwchemarrows-2024-1-31-17-38-181189.nw
NWChem w/ OpenMP: maximum threads = 1
============================== echo of input deck ==============================
permanent_dir /anfhome/eric.bylaska/Work/SNWC/arrows-181189
scratch_dir /anfhome/eric.bylaska/Work/SNWC/arrows-181189
######################### START NWCHEM INPUT DECK - NWJOB 181189 ########################
#
# NWChemJobId: 65ba669671523b297b1b3e20
#
# NWChem Input Generation (tnt_submit5) - The current time is Wed Jan 31 07:26:04 2024
# - adding tag homolumoresubmitjob:78934:homolumoresubmitjob osmiles:COC1=C[CH]C(=CC1=O)S:osmiles to input deck.
#
# - pubchem_synonyms = ['']
#
# - queue_number = 181189
# - mformula = C7H7O2S1
# - name = /srv/arrows/Projects/Work/homolumo-78934.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{-1} basisHZ{default} property{mo_coefficients}
# - smiles = COC1=C[CH]C(=CC1=O)S
# - csmiles = COC1=C[CH]C(=CC1=O)S
# - InChI = InChI=1S/C7H7O2S/c1-9-7-3-2-5(10)4-6(7)8/h2-4,10H,1H3
# - InChIKey = JDPGCXZZBGFMPP-UHFFFAOYSA-N
# - pubchem_cid = 0
# - pubchem_smiles =
# - pubchem_iupac =
# - pubchem_synonym0 =
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = b3lyp
# - basis = 6-311++G(2d,2p)
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = b3lyp
# - basis_property = 6-311++G(2d,2p)
# - basisHZ_property = default
# - type = cb
# - solvation_type = COSMO
# - charge = -1
# - mult = 1
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
# H H
#
#
#
# | |
# | |
# | |
# | |
# |
# |
# S __ O
# \_ _/ \_ __
# \_ __/ __ \__ __/ __
# \_ __/ __/ \__ _/ __/
# \_ _/ _/ \_ _/ __/
# _/ _/ \__/
# | | H H
# | |
# | |
# | | \ /
# | | \ /
# | | \ /
# | | \ /
# | | \ /
# |. _ |_ \
# _/ \_ _/ _/ \_ _/\_
# _/ \__ __/ __/ \_ _/ \_
# _/ \__ __/ __/ \_ _/ \_
# _/ \_ _/ \ __/ \_
# H / \__/ O \ H
# |
# |
# |
# |
# |
# |
# |
#
#
# H
#
#
#
#
#
title "swnc: cb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1"
#machinejob:Shirky
#vtag= homolumoresubmitjob:78934:homolumoresubmitjob osmiles:COC1=C[CH]C(=CC1=O)S:osmiles
echo
start dft-b3lyp-181189
memory 1900 mb
charge -1
geometry units angstroms print xyz noautosym noautoz
C -2.609610 1.940654 -1.510728
O -1.364517 2.152337 -0.853467
C -0.616740 1.092830 -0.355903
C 0.493679 1.474559 0.374446
C 1.389245 0.547570 0.925069
C 1.139353 -0.801902 0.699399
C 0.033730 -1.212332 -0.032661
C -0.927012 -0.306314 -0.592742
O -1.938252 -0.707209 -1.250807
S 2.345384 -2.005632 1.308976
H -2.979036 2.945107 -1.731798
H -3.324423 1.413864 -0.879861
H -2.494958 1.370636 -2.429838
H 0.658564 2.536066 0.519309
H 2.234401 0.872033 1.514184
H -0.137211 -2.261935 -0.232798
H 1.493099 -2.815098 1.963183
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)
S library 6-311++G(2d,2p)
end
dft
print "final vectors"
direct
noio
grid nodisk
mult 1
xc b3lyp
iterations 5001
end
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 2.096000 1.576000 1.635000 1.635000 1.635000 1.635000 1.635000 1.635000 1.576000 2.023000 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-181189.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
41
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-b3lyp-181189.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
42
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 181189 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.2.2
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2022
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = bsc120c-pg0-7
program = /opt/nwchem/bin/nwchem
date = Wed Jan 31 17:38:55 2024
compiled = Wed_Jan_31_05:01:37_2024
source = /nwchem
nwchem branch = 7.2.2
nwchem revision = v7.2.0-beta1-440-gd808e2c7d7
ga revision = 5.8.0
use scalapack = T
input = /anfhome/eric.bylaska/Work/SNWC/arrows-181189/nwchemarrows-2024-1-31-17-38-181189.nw
prefix = dft-b3lyp-181189.
data base = /anfhome/eric.bylaska/Work/SNWC/arrows-181189/dft-b3lyp-181189.db
status = startup
nproc = 119
time left = -1s
Memory information
------------------
heap = 96847644 doubles = 738.9 Mbytes
stack = 96847645 doubles = 738.9 Mbytes
global = 55341511 doubles = 422.2 Mbytes (distinct from heap & stack)
total = 249036800 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /anfhome/eric.bylaska/Work/SNWC/arrows-181189
0 scratch = /anfhome/eric.bylaska/Work/SNWC/arrows-181189
NWChem Input Module
-------------------
swnc: cb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
--------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.60924331 1.94137036 -1.50916115
2 O 8.0000 -1.36415031 2.15305336 -0.85190015
3 C 6.0000 -0.61637331 1.09354636 -0.35433615
4 C 6.0000 0.49404569 1.47527536 0.37601285
5 C 6.0000 1.38961169 0.54828636 0.92663585
6 C 6.0000 1.13971969 -0.80118564 0.70096585
7 C 6.0000 0.03409669 -1.21161564 -0.03109415
8 C 6.0000 -0.92664531 -0.30559764 -0.59117515
9 O 8.0000 -1.93788531 -0.70649264 -1.24924015
10 S 16.0000 2.34575069 -2.00491564 1.31054285
11 H 1.0000 -2.97866931 2.94582336 -1.73023115
12 H 1.0000 -3.32405631 1.41458036 -0.87829415
13 H 1.0000 -2.49459131 1.37135236 -2.42827115
14 H 1.0000 0.65893069 2.53678236 0.52087585
15 H 1.0000 2.23476769 0.87274936 1.51575085
16 H 1.0000 -0.13684431 -2.26121864 -0.23123115
17 H 1.0000 1.49346569 -2.81438164 1.96474985
Atomic Mass
-----------
C 12.000000
O 15.994910
S 31.972070
H 1.007825
Effective nuclear repulsion energy (a.u.) 566.7681955170
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 -0.0000000000
XYZ format geometry
-------------------
17
geometry
C -2.60924331 1.94137036 -1.50916115
O -1.36415031 2.15305336 -0.85190015
C -0.61637331 1.09354636 -0.35433615
C 0.49404569 1.47527536 0.37601285
C 1.38961169 0.54828636 0.92663585
C 1.13971969 -0.80118564 0.70096585
C 0.03409669 -1.21161564 -0.03109415
C -0.92664531 -0.30559764 -0.59117515
O -1.93788531 -0.70649264 -1.24924015
S 2.34575069 -2.00491564 1.31054285
H -2.97866931 2.94582336 -1.73023115
H -3.32405631 1.41458036 -0.87829415
H -2.49459131 1.37135236 -2.42827115
H 0.65893069 2.53678236 0.52087585
H 2.23476769 0.87274936 1.51575085
H -0.13684431 -2.26121864 -0.23123115
H 1.49346569 -2.81438164 1.96474985
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 O | 1 C | 2.69049 | 1.42375
3 C | 2 O | 2.62481 | 1.38899
4 C | 3 C | 2.61313 | 1.38281
5 C | 4 C | 2.64867 | 1.40162
6 C | 5 C | 2.62831 | 1.39084
7 C | 6 C | 2.62309 | 1.38808
8 C | 3 C | 2.74496 | 1.45257
8 C | 7 C | 2.71068 | 1.43443
9 O | 8 C | 2.40253 | 1.27137
10 S | 6 C | 3.41986 | 1.80971
11 H | 1 C | 2.06515 | 1.09283
12 H | 1 C | 2.05838 | 1.08925
13 H | 1 C | 2.05523 | 1.08758
14 H | 4 C | 2.04839 | 1.08396
15 H | 5 C | 2.04110 | 1.08010
16 H | 7 C | 2.04487 | 1.08210
17 H | 10 S | 2.54209 | 1.34522
------------------------------------------------------------------------------
number of included internuclear distances: 17
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 O | 1 C | 11 H | 104.62
2 O | 1 C | 12 H | 112.24
2 O | 1 C | 13 H | 112.08
11 H | 1 C | 12 H | 109.87
11 H | 1 C | 13 H | 110.27
12 H | 1 C | 13 H | 107.77
1 C | 2 O | 3 C | 121.52
2 O | 3 C | 4 C | 114.26
2 O | 3 C | 8 C | 124.15
4 C | 3 C | 8 C | 121.57
3 C | 4 C | 5 C | 122.55
3 C | 4 C | 14 H | 117.59
5 C | 4 C | 14 H | 119.87
4 C | 5 C | 6 C | 117.59
4 C | 5 C | 15 H | 121.03
6 C | 5 C | 15 H | 121.37
5 C | 6 C | 7 C | 121.04
5 C | 6 C | 10 S | 118.10
7 C | 6 C | 10 S | 120.78
6 C | 7 C | 8 C | 123.55
6 C | 7 C | 16 H | 120.68
8 C | 7 C | 16 H | 115.76
3 C | 8 C | 7 C | 113.68
3 C | 8 C | 9 O | 123.92
7 C | 8 C | 9 O | 122.39
6 C | 10 S | 17 H | 98.15
------------------------------------------------------------------------------
number of included internuclear angles: 26
==============================================================================
library name resolved from: environment
library file name is:
Basis "ao basis" -> "" (cartesian)
-----
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 4.56324000E+03 0.001967
1 S 6.82024000E+02 0.015231
1 S 1.54973000E+02 0.076127
1 S 4.44553000E+01 0.260801
1 S 1.30290000E+01 0.616462
1 S 1.82773000E+00 0.221006
2 S 2.09642000E+01 0.114660
2 S 4.80331000E+00 0.919999
2 S 1.45933000E+00 -0.003031
3 P 2.09642000E+01 0.040249
3 P 4.80331000E+00 0.237594
3 P 1.45933000E+00 0.815854
4 S 4.83456000E-01 1.000000
5 P 4.83456000E-01 1.000000
6 S 1.45585000E-01 1.000000
7 P 1.45585000E-01 1.000000
8 S 4.38000000E-02 1.000000
9 P 4.38000000E-02 1.000000
10 D 1.25200000E+00 1.000000
11 D 3.13000000E-01 1.000000
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.38650000E+01 0.025494
1 S 5.09479000E+00 0.190373
1 S 1.15879000E+00 0.852161
2 S 3.25840000E-01 1.000000
3 S 1.02741000E-01 1.000000
4 S 3.60000000E-02 1.000000
5 P 1.50000000E+00 1.000000
6 P 3.75000000E-01 1.000000
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
S (Sulphur)
-----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 9.34134000E+04 0.000743
1 S 1.39617000E+04 0.005793
1 S 3.16991000E+03 0.029954
1 S 9.02456000E+02 0.119028
1 S 2.97158000E+02 0.368432
1 S 1.08702000E+02 0.577299
2 S 1.08702000E+02 0.143186
2 S 4.31553000E+01 0.624465
2 S 1.81079000E+01 0.283366
3 S 5.56009000E+00 1.000000
4 S 2.13183000E+00 1.000000
5 S 4.20403000E-01 1.000000
6 S 1.36045000E-01 1.000000
7 P 4.95040000E+02 0.008309
7 P 1.17221000E+02 0.064024
7 P 3.77749000E+01 0.277614
7 P 1.40584000E+01 0.745076
8 P 5.56574000E+00 0.613712
8 P 2.26297000E+00 0.443818
9 P 8.07994000E-01 1.000000
10 P 2.77460000E-01 1.000000
11 P 7.71410000E-02 1.000000
12 S 4.05000000E-02 1.000000
13 P 4.05000000E-02 1.000000
14 D 1.30000000E+00 1.000000
15 D 3.25000000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: cb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
in cosmo_initialize ...
solvent parameters
solvname_short: unkn
solvname_long: unknown
dielec: 78.4000
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -4.93075489 3.66865802 -2.85190104 2.096
2 -2.57787029 4.06868089 -1.60985785 1.576
3 -1.16477666 2.06650297 -0.66959823 1.635
4 0.93361098 2.78786618 0.71056126 1.635
5 2.62598533 1.03611098 1.75108785 1.635
6 2.15375792 -1.51402133 1.32463339 1.635
7 0.06443340 -2.28962157 -0.05875942 1.635
8 -1.75110572 -0.57749581 -1.11715904 1.635
9 -3.66207223 -1.33507751 -2.36072157 1.576
10 4.43282604 -3.78874119 2.47656689 2.023
11 -5.62886880 5.56679896 -3.26966277 1.172
12 -6.28155559 2.67316927 -1.65973528 1.172
13 -4.71409403 2.59148019 -4.58876710 1.172
14 1.24519845 4.79382355 0.98431263 1.172
15 4.22309858 1.64925714 2.86435378 1.172
16 -0.25859825 -4.27308363 -0.43696351 1.172
17 2.82224093 -5.31841013 3.71283886 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 88, 0 ) 0
2 ( 39, 0 ) 0
3 ( 29, 0 ) 0
4 ( 43, 0 ) 0
5 ( 44, 0 ) 0
6 ( 26, 0 ) 0
7 ( 41, 0 ) 0
8 ( 31, 0 ) 0
9 ( 75, 0 ) 0
10 ( 95, 0 ) 0
11 ( 31, 0 ) 0
12 ( 32, 0 ) 0
13 ( 30, 0 ) 0
14 ( 69, 0 ) 0
15 ( 66, 0 ) 0
16 ( 71, 0 ) 0
17 ( 57, 0 ) 0
number of -cosmo- surface points = 867
molecular surface = 176.577 angstrom**2
molecular volume = 99.951 angstrom**3
G(cav/disp) = 1.743 kcal/mol
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 4.50000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 6.000 2.096
2 8.000 1.576
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 1.635
9 8.000 1.576
10 16.000 2.023
11 1.000 1.172
12 1.000 1.172
13 1.000 1.172
14 1.000 1.172
15 1.000 1.172
16 1.000 1.172
17 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 : 17
No. of electrons : 82
Alpha electrons : 41
Beta electrons : 41
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: 368
number of shells: 156
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.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
O 0.60 49 17.0 434
S 1.00 88 21.0 590
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 844
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 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11390E-07
Largest S eigenvalue : 9.16305E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
8.11D-07 1.84D-06 6.36D-06 9.16D-06
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -814.21837471
Renormalizing density from 81.00 to 82
Non-variational initial energy
------------------------------
Total energy = -826.475410
1-e energy = -2267.740213
2-e energy = 874.496608
HOMO = 0.011734
LUMO = 0.131086
WARNING: movecs_in_org=atomic not equal to movecs_in=/anfhome/eric.bylaska/Work/SNWC/arrows-181189/dft-b3lyp-181189.movecs
Time after variat. SCF: 6.5
Time prior to 1st pass: 6.5
Grid integrated density: 81.997098608765
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.83 96834444
Stack Space remaining (MW): 96.85 96845260
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -819.1883279513 -1.39D+03 7.09D+01 4.19D+00 7.8
Grid integrated density: 81.999889749030
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 2 -815.6860155975 3.50D+00 6.39D+00 1.98D+01 9.0
Grid integrated density: 81.999887330346
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 3 -817.7511572706 -2.07D+00 3.69D+00 6.51D+00 10.2
Grid integrated density: 81.999897160690
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 4 -818.1951579069 -4.44D-01 3.04D+00 4.45D+00 11.3
Grid integrated density: 81.999887682565
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 5 -818.2602548004 -6.51D-02 4.33D+00 3.63D+00 12.5
Grid integrated density: 81.999905179918
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 6 -818.3922735019 -1.32D-01 7.75D+01 4.03D+00 13.7
d= 0,ls=0.0,diis 7 -819.7024314351 -1.31D+00 1.70D+00 5.60D-01 14.7
Resetting Diis
d= 0,ls=0.0,diis 8 -819.7475757493 -4.51D-02 4.22D-02 3.29D-01 15.7
d= 0,ls=0.0,diis 9 -819.7860921050 -3.85D-02 5.34D-03 4.29D-02 16.8
d= 0,ls=0.0,diis 10 -819.7671719160 1.89D-02 1.77D-03 1.88D-01 17.9
d= 0,ls=0.0,diis 11 -819.7913090138 -2.41D-02 4.10D-04 2.62D-03 18.9
d= 0,ls=0.0,diis 12 -819.7916149641 -3.06D-04 8.11D-05 1.34D-04 19.9
d= 0,ls=0.0,diis 13 -819.7916272579 -1.23D-05 5.11D-05 2.84D-05 20.9
d= 0,ls=0.0,diis 14 -819.7916302113 -2.95D-06 1.44D-05 1.62D-06 21.9
d= 0,ls=0.0,diis 15 -819.7916303639 -1.53D-07 6.08D-06 2.33D-07 22.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.83 96830948
Stack Space remaining (MW): 96.85 96845260
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -819.8766831388 -8.51D-02 7.33D-03 1.69D-02 24.3
d= 0,ls=0.0,diis 2 -819.8822476739 -5.56D-03 4.65D-04 1.73D-02 25.5
d= 0,ls=0.0,diis 3 -819.8838867148 -1.64D-03 3.22D-04 3.31D-03 26.7
d= 0,ls=0.0,diis 4 -819.8841398697 -2.53D-04 1.28D-04 6.06D-04 28.0
d= 0,ls=0.0,diis 5 -819.8842075988 -6.77D-05 3.95D-05 4.60D-05 29.3
d= 0,ls=0.0,diis 6 -819.8842122604 -4.66D-06 7.90D-06 7.09D-06 30.7
d= 0,ls=0.0,diis 7 -819.8842131365 -8.76D-07 3.62D-06 4.75D-07 31.9
Total DFT energy = -819.884213136506
One electron energy = -2276.405288111054
Coulomb energy = 960.116178868922
Exchange-Corr. energy = -83.815579122577
Nuclear repulsion energy = 566.768195516988
COSMO energy = 13.452279711215
Numeric. integr. density = 81.999928137499
Total iterative time = 25.6s
COSMO solvation results
-----------------------
gas phase energy = -819.791630363858
sol phase energy = -819.884213136506
(electrostatic) solvation energy = 0.092582772648 ( 58.10 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-8.885286D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 0.654154 10 S s 262 0.410929 10 S s
Vector 2 Occ=2.000000D+00 E=-1.915479D+01
MO Center= -1.4D+00, 2.2D+00, -8.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552751 2 O s 31 0.463117 2 O s
39 0.044762 2 O s
Vector 3 Occ=2.000000D+00 E=-1.906408D+01
MO Center= -1.9D+00, -7.1D-01, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.552712 9 O s 234 0.463226 9 O s
242 0.047430 9 O s 213 0.026312 8 C s
Vector 4 Occ=2.000000D+00 E=-1.022599D+01
MO Center= -9.3D-01, -3.0D-01, -5.9D-01, r^2= 3.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.564218 8 C s 205 0.452034 8 C s
213 0.049420 8 C s 209 0.034961 8 C s
59 0.034662 3 C s 60 0.027761 3 C s
Vector 5 Occ=2.000000D+00 E=-1.022289D+01
MO Center= -6.2D-01, 1.1D+00, -3.6D-01, r^2= 3.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564224 3 C s 60 0.451843 3 C s
68 0.063363 3 C s 204 -0.034727 8 C s
64 0.031593 3 C s 205 -0.027831 8 C s
Vector 6 Occ=2.000000D+00 E=-1.021330D+01
MO Center= -2.6D+00, 1.9D+00, -1.5D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565251 1 C s 2 0.453111 1 C s
10 0.079708 1 C s 6 0.027245 1 C s
Vector 7 Occ=2.000000D+00 E=-1.020476D+01
MO Center= 1.1D+00, -8.0D-01, 7.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565243 6 C s 147 0.452657 6 C s
155 0.051182 6 C s 159 -0.038207 6 C s
151 0.035914 6 C s 217 0.030293 8 C s
Vector 8 Occ=2.000000D+00 E=-1.017086D+01
MO Center= 5.0D-01, 1.5D+00, 3.8D-01, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564254 4 C s 89 0.451988 4 C s
97 0.039729 4 C s 93 0.037518 4 C s
117 0.031844 5 C s 184 0.027103 7 C s
118 0.025605 5 C s
Vector 9 Occ=2.000000D+00 E=-1.016609D+01
MO Center= 1.4D+00, 5.5D-01, 9.2D-01, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564254 5 C s 118 0.452038 5 C s
126 0.045208 5 C s 122 0.037482 5 C s
88 -0.031967 4 C s 89 -0.025500 4 C s
Vector 10 Occ=2.000000D+00 E=-1.015942D+01
MO Center= 3.4D-02, -1.2D+00, -3.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565140 7 C s 176 0.452765 7 C s
184 0.040449 7 C s 180 0.037024 7 C s
Vector 11 Occ=2.000000D+00 E=-7.939389D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 0.589687 10 S s 264 0.521121 10 S s
263 -0.320500 10 S s 262 -0.119585 10 S s
266 0.027931 10 S s
Vector 12 Occ=2.000000D+00 E=-5.902880D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.592069 10 S py 273 -0.384637 10 S pz
269 0.316343 10 S py 270 -0.205489 10 S pz
275 0.051834 10 S py 271 -0.037447 10 S px
276 -0.033467 10 S pz
Vector 13 Occ=2.000000D+00 E=-5.899433D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.700584 10 S px 268 0.374443 10 S px
273 -0.094427 10 S pz 274 0.060481 10 S px
270 -0.050428 10 S pz
Vector 14 Occ=2.000000D+00 E=-5.893628D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 0.586038 10 S pz 272 0.386247 10 S py
270 0.313355 10 S pz 269 0.206545 10 S py
271 0.088228 10 S px 276 0.049027 10 S pz
268 0.047191 10 S px 275 0.032473 10 S py
Vector 15 Occ=2.000000D+00 E=-1.056545D+00
MO Center= -1.4D+00, 1.9D+00, -8.5D-01, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.500372 2 O s 39 0.330870 2 O s
31 -0.168313 2 O s 64 0.129187 3 C s
30 -0.108964 2 O s 6 0.105812 1 C s
68 0.092209 3 C s 209 0.071791 8 C s
37 -0.064667 2 O py 238 0.064473 9 O s
Vector 16 Occ=2.000000D+00 E=-9.845320D-01
MO Center= -1.6D+00, -5.1D-01, -1.0D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.459111 9 O s 242 0.377456 9 O s
209 0.189482 8 C s 234 -0.160619 9 O s
213 0.159349 8 C s 233 -0.104119 9 O s
68 -0.103456 3 C s 35 -0.097597 2 O s
39 -0.092856 2 O s 205 -0.092809 8 C s
Vector 17 Occ=2.000000D+00 E=-8.493431D-01
MO Center= 6.4D-01, -7.5D-02, 4.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.273833 6 C s 122 0.223418 5 C s
93 0.202159 4 C s 180 0.174326 7 C s
266 0.157421 10 S s 64 0.142822 3 C s
242 -0.103450 9 O s 147 -0.099848 6 C s
238 -0.094548 9 O s 265 -0.088501 10 S s
Vector 18 Occ=2.000000D+00 E=-7.793980D-01
MO Center= 5.0D-01, -3.9D-02, 3.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.336638 10 S s 64 -0.217702 3 C s
93 -0.212241 4 C s 151 0.190694 6 C s
265 -0.184643 10 S s 267 0.161380 10 S s
6 0.133492 1 C s 68 -0.125500 3 C s
264 -0.113772 10 S s 155 0.098837 6 C s
Vector 19 Occ=2.000000D+00 E=-7.217033D-01
MO Center= 2.4D-01, -5.6D-01, 1.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.335582 10 S s 180 -0.277863 7 C s
265 -0.181009 10 S s 267 0.164007 10 S s
209 -0.160914 8 C s 6 -0.151834 1 C s
184 -0.137608 7 C s 238 0.116041 9 O s
264 -0.111314 10 S s 93 0.109390 4 C s
Vector 20 Occ=2.000000D+00 E=-7.207866D-01
MO Center= -9.3D-02, 6.2D-01, -3.8D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.272239 5 C s 6 0.221697 1 C s
266 -0.186161 10 S s 64 -0.142220 3 C s
93 0.135634 4 C s 209 -0.130925 8 C s
180 -0.127750 7 C s 126 0.114392 5 C s
68 -0.110126 3 C s 242 0.102786 9 O s
Vector 21 Occ=2.000000D+00 E=-6.639576D-01
MO Center= -6.2D-01, 5.6D-01, -3.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.277667 1 C s 266 0.252025 10 S s
35 -0.169079 2 O s 151 -0.162731 6 C s
64 0.158235 3 C s 39 -0.136501 2 O s
265 -0.134116 10 S s 267 0.126167 10 S s
122 -0.120184 5 C s 93 0.112926 4 C s
Vector 22 Occ=2.000000D+00 E=-6.037326D-01
MO Center= 1.2D-02, 3.2D-01, 2.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.227228 4 C s 180 0.192252 7 C s
209 -0.150361 8 C s 64 -0.134216 3 C s
211 -0.130718 8 C py 97 0.122930 4 C s
122 -0.119649 5 C s 66 0.110079 3 C py
330 0.098835 14 H s 207 -0.090326 8 C py
Vector 23 Occ=2.000000D+00 E=-5.708512D-01
MO Center= -2.6D-01, 2.1D-01, -1.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.220134 6 C s 209 -0.193629 8 C s
266 -0.141665 10 S s 64 0.129844 3 C s
122 -0.128856 5 C s 6 0.123980 1 C s
181 0.122134 7 C px 238 0.108619 9 O s
155 0.106741 6 C s 213 -0.105666 8 C s
Vector 24 Occ=2.000000D+00 E=-5.180922D-01
MO Center= -5.5D-01, 8.9D-01, -2.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.134423 2 O px 37 -0.132777 2 O py
340 0.115612 15 H s 41 -0.111928 2 O py
122 0.104781 5 C s 40 0.101156 2 O px
7 -0.098522 1 C px 65 -0.098381 3 C px
126 0.096890 5 C s 184 0.093829 7 C s
Vector 25 Occ=2.000000D+00 E=-4.894738D-01
MO Center= -3.3D-01, 5.5D-01, -1.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.132382 5 C py 211 0.129202 8 C py
181 0.116902 7 C px 37 -0.113741 2 O py
94 0.114309 4 C px 152 -0.102383 6 C px
41 -0.099062 2 O py 65 -0.094440 3 C px
153 -0.093192 6 C py 120 0.092009 5 C py
Vector 26 Occ=2.000000D+00 E=-4.658095D-01
MO Center= 5.8D-01, -2.4D-01, 4.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.198401 10 S py 95 0.135474 4 C py
279 -0.135889 10 S pz 360 -0.124635 17 H s
153 -0.116741 6 C py 213 0.114441 8 C s
97 0.112524 4 C s 275 0.110421 10 S py
155 0.103440 6 C s 330 0.100793 14 H s
Vector 27 Occ=2.000000D+00 E=-4.624063D-01
MO Center= -1.9D+00, 1.7D+00, -1.2D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.202930 1 C pz 38 0.193676 2 O pz
42 0.170369 2 O pz 5 0.143221 1 C pz
34 0.132754 2 O pz 320 -0.132162 13 H s
36 -0.128781 2 O px 310 0.128346 12 H s
13 0.114453 1 C pz 40 -0.111129 2 O px
Vector 28 Occ=2.000000D+00 E=-4.313951D-01
MO Center= -3.6D-01, 1.1D-02, -2.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.162422 9 O s 182 -0.144723 7 C py
209 -0.136545 8 C s 64 0.131334 3 C s
350 0.122030 16 H s 239 -0.120236 9 O px
95 -0.113239 4 C py 186 -0.109019 7 C py
36 -0.102955 2 O px 349 0.103221 16 H s
Vector 29 Occ=2.000000D+00 E=-4.276497D-01
MO Center= -8.6D-01, 1.1D+00, -4.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.183285 1 C py 300 0.149816 11 H s
4 0.130756 1 C py 12 0.119275 1 C py
299 0.118303 11 H s 37 0.108649 2 O py
211 0.107739 8 C py 41 0.097829 2 O py
340 0.090727 15 H s 64 0.085379 3 C s
Vector 30 Occ=2.000000D+00 E=-4.109872D-01
MO Center= -4.8D-01, -2.0D-01, -3.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.182791 9 O px 242 -0.163925 9 O s
182 -0.152309 7 C py 243 0.148779 9 O px
210 -0.145528 8 C px 95 -0.138914 4 C py
235 0.129580 9 O px 238 -0.128881 9 O s
212 -0.115460 8 C pz 123 -0.112615 5 C px
Vector 31 Occ=2.000000D+00 E=-4.038280D-01
MO Center= 2.7D-01, -2.6D-01, 1.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.145916 10 S px 279 -0.134386 10 S pz
266 0.133387 10 S s 267 0.130959 10 S s
154 -0.121512 6 C pz 94 0.113560 4 C px
360 -0.107502 17 H s 210 0.100423 8 C px
241 -0.099543 9 O pz 125 -0.097432 5 C pz
Vector 32 Occ=2.000000D+00 E=-3.842301D-01
MO Center= -1.2D-01, -9.6D-02, -3.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.146281 8 C pz 360 -0.131465 17 H s
278 0.117468 10 S py 266 0.115342 10 S s
9 -0.113233 1 C pz 279 -0.108695 10 S pz
267 0.106718 10 S s 96 0.106049 4 C pz
241 0.100622 9 O pz 277 0.100938 10 S px
Vector 33 Occ=2.000000D+00 E=-3.620221D-01
MO Center= -4.2D-01, 6.9D-01, -2.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.133413 1 C py 65 -0.118827 3 C px
300 0.114996 11 H s 37 -0.113340 2 O py
153 0.113186 6 C py 41 -0.106306 2 O py
124 -0.106305 5 C py 340 -0.106336 15 H s
159 0.104632 6 C s 239 -0.099381 9 O px
Vector 34 Occ=2.000000D+00 E=-3.502847D-01
MO Center= 1.2D+00, -8.6D-01, 6.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.315501 10 S px 274 0.174227 10 S px
267 0.171478 10 S s 280 0.144950 10 S px
72 0.136237 3 C s 278 -0.134995 10 S py
154 -0.124651 6 C pz 153 0.122991 6 C py
271 -0.121298 10 S px 266 0.118183 10 S s
Vector 35 Occ=2.000000D+00 E=-3.446535D-01
MO Center= -1.2D+00, 1.0D+00, -7.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.250884 2 O py 41 0.225706 2 O py
33 0.173575 2 O py 72 -0.167668 3 C s
39 0.165387 2 O s 217 0.164923 8 C s
70 -0.128496 3 C py 159 -0.117706 6 C s
240 0.114987 9 O py 244 0.115148 9 O py
Vector 36 Occ=2.000000D+00 E=-3.372121D-01
MO Center= -1.4D+00, 7.8D-01, -8.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.198011 2 O pz 42 0.188284 2 O pz
241 -0.188704 9 O pz 245 -0.177485 9 O pz
34 0.136251 2 O pz 237 -0.130946 9 O pz
320 0.110304 13 H s 212 -0.100935 8 C pz
96 0.099604 4 C pz 9 -0.096581 1 C pz
Vector 37 Occ=2.000000D+00 E=-3.187658D-01
MO Center= 5.1D-01, -2.2D-01, 3.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.185113 10 S px 267 0.137222 10 S s
152 -0.134021 6 C px 38 -0.133188 2 O pz
125 0.133851 5 C pz 42 -0.129674 2 O pz
154 0.122638 6 C pz 360 -0.115835 17 H s
156 -0.109795 6 C px 274 0.107689 10 S px
Vector 38 Occ=2.000000D+00 E=-2.663964D-01
MO Center= 1.4D+00, -8.2D-01, 8.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.362558 10 S pz 159 0.272707 6 C s
278 0.254082 10 S py 282 0.243161 10 S pz
276 0.177396 10 S pz 281 0.177627 10 S py
217 -0.135450 8 C s 275 0.129454 10 S py
273 -0.123082 10 S pz 38 0.120545 2 O pz
Vector 39 Occ=2.000000D+00 E=-2.357058D-01
MO Center= -1.5D+00, -4.2D-01, -9.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.351109 9 O py 240 0.340239 9 O py
236 0.239374 9 O py 217 0.220870 8 C s
72 -0.211173 3 C s 215 -0.183548 8 C py
159 -0.164211 6 C s 248 0.144266 9 O py
188 0.133670 7 C s 243 -0.122079 9 O px
Vector 40 Occ=2.000000D+00 E=-2.295461D-01
MO Center= 5.7D-01, -5.1D-01, 3.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.315646 6 C s 279 0.247906 10 S pz
217 -0.201308 8 C s 282 0.189033 10 S pz
183 -0.160298 7 C pz 187 -0.155574 7 C pz
96 0.151455 4 C pz 278 0.147148 10 S py
100 0.141268 4 C pz 102 -0.138953 4 C px
Vector 41 Occ=2.000000D+00 E=-1.853255D-01
MO Center= -4.4D-01, 1.1D-01, -2.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.199599 9 O pz 283 -0.194433 10 S s
241 0.192412 9 O pz 129 0.154574 5 C pz
71 -0.153570 3 C pz 67 -0.151210 3 C pz
125 0.149029 5 C pz 161 -0.142493 6 C py
42 0.141019 2 O pz 38 0.135146 2 O pz
Vector 42 Occ=0.000000D+00 E=-1.864174D-02
MO Center= 5.8D-01, -7.4D-01, 7.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.328590 6 C s 217 -1.238090 8 C s
72 1.107214 3 C s 74 -0.758259 3 C py
362 -0.742888 17 H s 342 -0.641320 15 H s
283 0.552438 10 S s 188 -0.534605 7 C s
104 -0.501965 4 C pz 160 -0.499510 6 C px
Vector 43 Occ=0.000000D+00 E=-6.975849D-03
MO Center= -1.9D-01, 2.9D-01, -3.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.304048 6 C s 217 -4.131776 8 C s
14 3.420234 1 C s 74 -3.049518 3 C py
103 2.276107 4 C py 72 1.922227 3 C s
161 1.891141 6 C py 190 -1.754538 7 C py
283 1.719164 10 S s 352 -1.688508 16 H s
Vector 44 Occ=0.000000D+00 E= 1.878265D-03
MO Center= -8.2D-01, 3.9D-01, -1.9D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.132777 1 C s 72 -1.756941 3 C s
342 1.387510 15 H s 217 1.374957 8 C s
302 -1.189210 11 H s 312 -1.194209 12 H s
332 -1.085624 14 H s 131 -1.070380 5 C px
362 0.970425 17 H s 322 -0.952858 13 H s
Vector 45 Occ=0.000000D+00 E= 6.290574D-03
MO Center= 1.3D+00, -7.9D-01, 9.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -2.685999 10 S s 72 2.488508 3 C s
159 1.886038 6 C s 332 -1.431410 14 H s
101 1.256710 4 C s 217 -1.176983 8 C s
284 1.109878 10 S px 131 0.976651 5 C px
362 0.897130 17 H s 14 -0.881749 1 C s
Vector 46 Occ=0.000000D+00 E= 9.147594D-03
MO Center= 7.6D-01, 2.5D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.712996 3 C s 217 -3.057235 8 C s
159 2.811689 6 C s 14 -1.632670 1 C s
188 -1.554288 7 C s 342 -1.551128 15 H s
332 -1.466100 14 H s 133 1.447404 5 C pz
322 1.231843 13 H s 103 1.157322 4 C py
Vector 47 Occ=0.000000D+00 E= 1.494987D-02
MO Center= 1.0D+00, -7.5D-01, 6.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.004235 3 C s 217 -3.928496 8 C s
283 3.457409 10 S s 188 -3.102489 7 C s
352 2.691873 16 H s 160 -2.445416 6 C px
131 2.281065 5 C px 342 -2.212660 15 H s
190 1.929150 7 C py 332 -1.868155 14 H s
Vector 48 Occ=0.000000D+00 E= 2.785501D-02
MO Center= -1.7D+00, 1.1D+00, -9.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 4.401275 10 S s 161 3.257088 6 C py
217 -2.813611 8 C s 103 2.742989 4 C py
160 -2.738158 6 C px 352 -2.740082 16 H s
190 -2.649627 7 C py 14 -2.578481 1 C s
332 -2.395755 14 H s 302 2.245479 11 H s
Vector 49 Occ=0.000000D+00 E= 3.028747D-02
MO Center= -2.6D-01, 1.4D+00, 6.9D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
342 4.168087 15 H s 14 -3.463348 1 C s
302 -2.769553 11 H s 159 -2.210886 6 C s
131 -2.182377 5 C px 132 -2.023590 5 C py
16 1.765420 1 C py 322 1.743595 13 H s
73 -1.696939 3 C px 101 1.696434 4 C s
Vector 50 Occ=0.000000D+00 E= 3.308866D-02
MO Center= -1.9D+00, 3.4D-01, -7.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 3.053704 12 H s 322 -2.275273 13 H s
72 -1.379679 3 C s 159 1.261954 6 C s
283 -1.251843 10 S s 160 1.183812 6 C px
130 0.888014 5 C s 352 -0.856688 16 H s
131 -0.839187 5 C px 188 0.789256 7 C s
Vector 51 Occ=0.000000D+00 E= 3.844858D-02
MO Center= 3.6D-03, -7.8D-01, -4.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.643035 16 H s 72 4.145619 3 C s
130 -3.848479 5 C s 159 -3.628335 6 C s
190 3.055137 7 C py 101 2.636393 4 C s
188 -2.467634 7 C s 132 -2.354564 5 C py
161 -2.287868 6 C py 131 2.071473 5 C px
Vector 52 Occ=0.000000D+00 E= 4.967574D-02
MO Center= 5.2D-01, -4.0D-01, 1.4D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 6.549828 10 S s 161 2.878954 6 C py
332 -2.867915 14 H s 160 -2.635450 6 C px
159 -2.595487 6 C s 103 2.148995 4 C py
362 -1.902430 17 H s 322 -1.883833 13 H s
72 -1.542778 3 C s 342 1.301650 15 H s
Vector 53 Occ=0.000000D+00 E= 5.461396D-02
MO Center= 5.8D-01, 6.3D-01, 6.9D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
332 3.612584 14 H s 342 -2.968089 15 H s
302 -2.147080 11 H s 103 -2.094893 4 C py
312 1.862104 12 H s 131 1.661990 5 C px
14 -1.510494 1 C s 159 1.332042 6 C s
132 1.217895 5 C py 352 -1.158692 16 H s
Vector 54 Occ=0.000000D+00 E= 6.557025D-02
MO Center= 4.1D-01, -3.4D-01, 5.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.753117 8 C s 159 -7.296822 6 C s
72 -5.720574 3 C s 74 5.471807 3 C py
188 4.580989 7 C s 14 -3.464772 1 C s
131 -3.173863 5 C px 160 3.034659 6 C px
218 2.591974 8 C px 219 2.593727 8 C py
Vector 55 Occ=0.000000D+00 E= 7.018644D-02
MO Center= -3.3D-01, 2.9D-01, -4.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 5.739534 10 S s 159 -3.384363 6 C s
322 3.189929 13 H s 161 3.062474 6 C py
302 -2.917748 11 H s 72 -2.590782 3 C s
160 -2.153138 6 C px 190 -2.085811 7 C py
103 1.940761 4 C py 219 1.825217 8 C py
Vector 56 Occ=0.000000D+00 E= 7.710052D-02
MO Center= 3.6D-01, 3.3D-01, -3.3D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.118946 6 C s 217 -8.128606 8 C s
283 7.096760 10 S s 132 6.022716 5 C py
101 -5.486298 4 C s 102 -5.323232 4 C px
342 -4.958480 15 H s 160 -4.589219 6 C px
188 -3.773765 7 C s 161 3.548762 6 C py
Vector 57 Occ=0.000000D+00 E= 8.413495D-02
MO Center= 6.3D-01, 5.5D-01, 5.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 11.503133 10 S s 161 4.509612 6 C py
159 -4.380307 6 C s 160 -4.099960 6 C px
342 -3.992194 15 H s 162 -3.121603 6 C pz
312 2.404588 12 H s 72 -2.391923 3 C s
74 2.201838 3 C py 17 -2.153894 1 C pz
Vector 58 Occ=0.000000D+00 E= 8.987320D-02
MO Center= 1.7D-01, -1.9D-01, 1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 6.744216 10 S s 161 3.243018 6 C py
160 -2.737879 6 C px 162 -2.212374 6 C pz
284 -2.187947 10 S px 73 -1.443439 3 C px
159 -1.396808 6 C s 217 -1.373251 8 C s
188 -1.359277 7 C s 103 1.047754 4 C py
Vector 59 Occ=0.000000D+00 E= 9.778742D-02
MO Center= -5.1D-02, -1.3D+00, 2.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 14.112568 10 S s 217 -10.855619 8 C s
160 -6.666332 6 C px 188 -6.369102 7 C s
159 6.151485 6 C s 161 5.910958 6 C py
74 -5.419736 3 C py 162 -4.061707 6 C pz
284 -4.057843 10 S px 72 3.872435 3 C s
Vector 60 Occ=0.000000D+00 E= 1.064765D-01
MO Center= 1.4D+00, -1.4D+00, 7.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.833944 3 C s 159 8.498635 6 C s
283 -8.376361 10 S s 217 -6.287199 8 C s
101 5.811399 4 C s 74 -3.771765 3 C py
219 -2.880766 8 C py 285 -2.611981 10 S py
284 2.594133 10 S px 131 2.514507 5 C px
Vector 61 Occ=0.000000D+00 E= 1.094399D-01
MO Center= 9.4D-01, -1.8D+00, 1.5D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.312272 3 C s 283 10.521738 10 S s
101 6.663620 4 C s 160 -6.668957 6 C px
217 -6.048696 8 C s 362 -5.798180 17 H s
132 -4.631529 5 C py 162 -4.538473 6 C pz
161 4.395861 6 C py 188 -4.384778 7 C s
Vector 62 Occ=0.000000D+00 E= 1.146702D-01
MO Center= 3.2D-01, 7.2D-01, 2.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 13.523275 10 S s 159 9.254935 6 C s
217 -9.214355 8 C s 161 8.731264 6 C py
160 -7.953344 6 C px 14 7.175781 1 C s
103 6.842550 4 C py 74 -6.507227 3 C py
102 -5.390601 4 C px 132 4.803972 5 C py
Vector 63 Occ=0.000000D+00 E= 1.170383D-01
MO Center= 2.5D-01, 1.1D+00, -1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 37.894029 6 C s 217 -27.572053 8 C s
74 -16.310764 3 C py 132 12.844644 5 C py
103 11.239889 4 C py 188 -11.111624 7 C s
101 -10.906757 4 C s 102 -10.042461 4 C px
72 9.174481 3 C s 161 7.767332 6 C py
Vector 64 Occ=0.000000D+00 E= 1.206408D-01
MO Center= -6.0D-01, 1.8D-01, -1.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -17.497142 8 C s 72 17.224473 3 C s
159 12.029576 6 C s 188 -10.163468 7 C s
14 -7.636503 1 C s 219 -6.115789 8 C py
352 5.239180 16 H s 190 4.773078 7 C py
342 -4.251526 15 H s 131 4.203480 5 C px
Vector 65 Occ=0.000000D+00 E= 1.219169D-01
MO Center= -2.0D+00, 9.0D-01, -1.1D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.726955 1 C s 72 -10.508860 3 C s
217 7.867944 8 C s 283 -5.674507 10 S s
322 -5.000176 13 H s 188 4.483580 7 C s
74 3.672820 3 C py 352 3.388880 16 H s
160 3.349876 6 C px 101 -3.007570 4 C s
Vector 66 Occ=0.000000D+00 E= 1.279404D-01
MO Center= 4.7D-02, 4.6D-01, 3.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.578062 6 C s 101 -4.845620 4 C s
132 4.230953 5 C py 217 -4.123245 8 C s
131 -3.756294 5 C px 104 -3.583764 4 C pz
189 -3.058737 7 C px 103 2.900150 4 C py
130 2.824518 5 C s 160 2.487228 6 C px
Vector 67 Occ=0.000000D+00 E= 1.331961D-01
MO Center= 3.1D-01, 9.8D-02, 1.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.267670 6 C s 217 -14.855889 8 C s
101 -9.150190 4 C s 131 -7.831019 5 C px
132 7.305353 5 C py 73 -6.969148 3 C px
188 -5.962231 7 C s 283 5.717890 10 S s
342 5.292868 15 H s 133 -5.059523 5 C pz
Vector 68 Occ=0.000000D+00 E= 1.389825D-01
MO Center= -5.5D-01, 1.6D+00, -2.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.476377 1 C s 283 -10.129076 10 S s
159 8.605253 6 C s 73 7.970491 3 C px
160 6.559259 6 C px 132 5.879474 5 C py
332 5.593205 14 H s 342 -5.617889 15 H s
74 -5.392032 3 C py 161 -5.373123 6 C py
Vector 69 Occ=0.000000D+00 E= 1.430020D-01
MO Center= -4.5D-01, -1.4D+00, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.931258 6 C s 352 -11.157149 16 H s
190 -11.092387 7 C py 217 -9.021383 8 C s
161 8.104299 6 C py 283 7.292593 10 S s
102 -6.010169 4 C px 74 -4.672765 3 C py
160 -4.390077 6 C px 14 -4.315357 1 C s
Vector 70 Occ=0.000000D+00 E= 1.467502D-01
MO Center= -9.1D-01, 1.1D+00, -4.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -9.696912 10 S s 217 9.092234 8 C s
159 -7.526902 6 C s 161 -5.853454 6 C py
302 -5.699820 11 H s 103 -5.525690 4 C py
162 4.686077 6 C pz 160 4.275318 6 C px
16 4.239949 1 C py 188 4.261072 7 C s
Vector 71 Occ=0.000000D+00 E= 1.485132D-01
MO Center= 6.4D-02, -6.6D-02, -1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 4.486230 6 C px 283 -3.747197 10 S s
322 3.424667 13 H s 162 -2.849589 6 C pz
302 -2.476487 11 H s 133 2.363949 5 C pz
161 -2.334752 6 C py 332 2.257664 14 H s
103 -1.997912 4 C py 191 1.965501 7 C pz
Vector 72 Occ=0.000000D+00 E= 1.534407D-01
MO Center= 2.4D-01, 7.6D-01, -1.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 46.763082 3 C s 101 24.582990 4 C s
217 -20.850368 8 C s 130 -20.326445 5 C s
159 -19.846886 6 C s 188 -18.690337 7 C s
283 16.596411 10 S s 132 -15.956817 5 C py
102 14.496424 4 C px 160 -13.509968 6 C px
Vector 73 Occ=0.000000D+00 E= 1.577391D-01
MO Center= -5.7D-02, 3.3D-01, 1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.151767 6 C s 217 -12.921472 8 C s
132 8.633601 5 C py 101 -7.970957 4 C s
102 -6.931141 4 C px 104 -6.819397 4 C pz
342 -5.959653 15 H s 130 4.767445 5 C s
74 -4.620161 3 C py 188 -4.181957 7 C s
Vector 74 Occ=0.000000D+00 E= 1.607713D-01
MO Center= -1.7D-01, 5.8D-02, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.067961 6 C s 217 -10.843598 8 C s
132 9.324175 5 C py 101 -8.894983 4 C s
102 -7.948173 4 C px 190 4.898175 7 C py
75 -4.711849 3 C pz 352 4.454194 16 H s
188 -3.636922 7 C s 220 3.426958 8 C pz
Vector 75 Occ=0.000000D+00 E= 1.660467D-01
MO Center= -9.2D-01, 1.5D+00, -5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.302511 8 C s 72 -10.288604 3 C s
283 -8.026274 10 S s 188 7.671689 7 C s
130 6.375214 5 C s 342 -5.705847 15 H s
302 -4.552612 11 H s 332 4.569606 14 H s
219 4.331831 8 C py 103 -3.766950 4 C py
Vector 76 Occ=0.000000D+00 E= 1.753115D-01
MO Center= 4.4D-01, 2.6D-01, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.249500 3 C s 103 -9.425619 4 C py
217 -8.965552 8 C s 219 -8.619871 8 C py
101 8.365552 4 C s 161 -7.112000 6 C py
130 -7.063696 5 C s 188 -6.734609 7 C s
131 6.356188 5 C px 160 -5.731435 6 C px
Vector 77 Occ=0.000000D+00 E= 1.832223D-01
MO Center= -7.7D-01, 8.6D-02, 4.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.697171 3 C s 217 -12.041510 8 C s
188 -7.449029 7 C s 283 6.188484 10 S s
219 -6.028189 8 C py 220 -5.802003 8 C pz
322 -4.988812 13 H s 159 4.864208 6 C s
130 -4.537110 5 C s 162 -4.543923 6 C pz
Vector 78 Occ=0.000000D+00 E= 1.852851D-01
MO Center= -4.2D-01, 8.5D-01, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 5.299690 3 C pz 133 4.924778 5 C pz
104 -4.884768 4 C pz 160 4.557203 6 C px
162 -4.390673 6 C pz 283 -4.015375 10 S s
191 3.384244 7 C pz 322 -3.003989 13 H s
102 2.937564 4 C px 220 -2.873365 8 C pz
Vector 79 Occ=0.000000D+00 E= 1.933183D-01
MO Center= -3.2D-01, 2.4D-01, 4.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 49.441093 3 C s 217 -27.604908 8 C s
101 24.950121 4 C s 130 -18.949471 5 C s
132 -17.954776 5 C py 188 -16.583063 7 C s
283 -15.126691 10 S s 219 -13.550003 8 C py
102 12.046051 4 C px 74 -10.591271 3 C py
Vector 80 Occ=0.000000D+00 E= 2.047716D-01
MO Center= -3.3D-01, 1.3D-01, -4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.561215 6 C s 72 -23.607488 3 C s
101 -21.891430 4 C s 132 19.059857 5 C py
130 14.123174 5 C s 102 -12.730297 4 C px
104 -11.842360 4 C pz 160 10.938961 6 C px
131 -8.725315 5 C px 219 6.638796 8 C py
Vector 81 Occ=0.000000D+00 E= 2.116983D-01
MO Center= -2.7D-01, 4.9D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 42.428257 6 C s 217 -34.849480 8 C s
72 18.181879 3 C s 74 -16.576686 3 C py
188 -15.663661 7 C s 102 -11.727360 4 C px
132 9.797660 5 C py 101 -9.004474 4 C s
283 -7.850343 10 S s 104 -5.615989 4 C pz
Vector 82 Occ=0.000000D+00 E= 2.230154D-01
MO Center= -9.0D-01, 8.1D-01, -4.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -31.694573 8 C s 72 31.318250 3 C s
188 -19.842792 7 C s 130 -17.136414 5 C s
74 -14.319568 3 C py 283 11.203851 10 S s
101 10.684211 4 C s 219 -10.238700 8 C py
14 9.885199 1 C s 160 -8.933593 6 C px
Vector 83 Occ=0.000000D+00 E= 2.315675D-01
MO Center= 3.7D-02, 4.2D-01, 3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 37.259785 10 S s 159 35.550075 6 C s
217 -32.857270 8 C s 161 28.101404 6 C py
160 -24.750608 6 C px 101 -22.512484 4 C s
74 -19.948453 3 C py 102 -19.781507 4 C px
132 17.801519 5 C py 188 -16.917721 7 C s
Vector 84 Occ=0.000000D+00 E= 2.335906D-01
MO Center= -6.1D-01, 7.1D-01, -3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 44.715043 6 C s 74 -22.175521 3 C py
102 -18.201439 4 C px 101 -17.186689 4 C s
132 16.902486 5 C py 217 -16.385865 8 C s
103 13.797129 4 C py 283 -13.481773 10 S s
130 11.791765 5 C s 104 -10.839382 4 C pz
Vector 85 Occ=0.000000D+00 E= 2.558214D-01
MO Center= -1.3D-01, 2.5D-01, -8.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.632957 6 C s 102 -15.906480 4 C px
132 14.044245 5 C py 101 -13.216489 4 C s
74 -12.006342 3 C py 130 10.781515 5 C s
104 -9.963045 4 C pz 72 -9.639926 3 C s
103 9.342601 4 C py 217 -8.762903 8 C s
Vector 86 Occ=0.000000D+00 E= 2.569319D-01
MO Center= -1.3D-01, 4.2D-01, -4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.895049 3 C s 159 17.486372 6 C s
217 -13.591377 8 C s 73 -9.460614 3 C px
14 -8.126728 1 C s 283 -6.138525 10 S s
75 -6.059930 3 C pz 188 -5.088576 7 C s
74 -4.901202 3 C py 103 4.450579 4 C py
Vector 87 Occ=0.000000D+00 E= 2.652679D-01
MO Center= -1.2D+00, 8.4D-01, -4.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.321091 6 C s 217 -7.972827 8 C s
102 -7.365182 4 C px 132 7.378260 5 C py
73 6.521330 3 C px 74 -6.149619 3 C py
101 -5.420054 4 C s 14 4.295781 1 C s
104 -3.193242 4 C pz 75 2.860313 3 C pz
Vector 88 Occ=0.000000D+00 E= 2.689250D-01
MO Center= -5.9D-01, 5.1D-01, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.626820 6 C s 14 20.222611 1 C s
101 -15.241183 4 C s 132 14.588340 5 C py
74 -12.617266 3 C py 102 -11.591641 4 C px
72 -11.486014 3 C s 217 -10.192686 8 C s
103 9.251497 4 C py 104 -7.815232 4 C pz
Vector 89 Occ=0.000000D+00 E= 2.784170D-01
MO Center= -9.9D-02, -4.1D-01, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.295451 3 C s 101 17.335893 4 C s
283 -16.916222 10 S s 161 -15.044913 6 C py
130 -14.337619 5 C s 159 -12.288613 6 C s
132 -11.538829 5 C py 102 9.423250 4 C px
190 8.700726 7 C py 14 7.165243 1 C s
Vector 90 Occ=0.000000D+00 E= 2.832619D-01
MO Center= 3.7D-02, 2.8D-02, 7.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 53.929617 8 C s 72 -41.742135 3 C s
159 -36.653668 6 C s 188 28.676528 7 C s
283 -27.638871 10 S s 160 23.954956 6 C px
161 -16.463587 6 C py 219 15.731061 8 C py
74 15.280739 3 C py 162 14.105162 6 C pz
Vector 91 Occ=0.000000D+00 E= 2.901553D-01
MO Center= 5.3D-01, 1.2D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.962119 3 C s 159 -16.660245 6 C s
101 14.078886 4 C s 132 -12.693912 5 C py
130 -9.476384 5 C s 160 -9.275108 6 C px
102 8.594634 4 C px 131 8.457280 5 C px
283 8.235856 10 S s 190 7.186537 7 C py
Vector 92 Occ=0.000000D+00 E= 3.035579D-01
MO Center= -1.9D-01, 1.5D+00, -9.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.794060 3 C s 217 -14.025983 8 C s
101 13.866399 4 C s 14 -12.931982 1 C s
130 -12.214086 5 C s 102 11.247711 4 C px
132 -11.031433 5 C py 188 -10.445346 7 C s
73 -8.704534 3 C px 103 7.826108 4 C py
Vector 93 Occ=0.000000D+00 E= 3.068695D-01
MO Center= 4.7D-01, 1.4D-01, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.179876 3 C s 101 12.202705 4 C s
159 -11.077401 6 C s 102 10.241678 4 C px
132 -9.501896 5 C py 130 -8.772508 5 C s
160 -7.580868 6 C px 217 -6.982591 8 C s
104 6.540253 4 C pz 219 -5.967254 8 C py
Vector 94 Occ=0.000000D+00 E= 3.132712D-01
MO Center= 1.2D+00, -8.8D-01, 4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.615262 3 C s 101 15.886828 4 C s
130 -13.916195 5 C s 132 -12.039992 5 C py
102 11.919253 4 C px 159 -10.654235 6 C s
217 -10.138369 8 C s 219 -8.821866 8 C py
14 8.506124 1 C s 188 -8.420095 7 C s
Vector 95 Occ=0.000000D+00 E= 3.161295D-01
MO Center= -1.5D+00, 5.0D-01, -7.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 6.648237 8 C pz 217 5.355514 8 C s
75 -4.817258 3 C pz 283 -4.147029 10 S s
188 3.330248 7 C s 103 -3.234672 4 C py
72 -3.138000 3 C s 73 3.062769 3 C px
162 2.876968 6 C pz 161 -2.832216 6 C py
Vector 96 Occ=0.000000D+00 E= 3.212068D-01
MO Center= -1.2D+00, 3.6D-01, -7.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.622451 1 C s 217 -12.501331 8 C s
72 10.993058 3 C s 188 -9.322581 7 C s
130 -8.777208 5 C s 160 -7.546496 6 C px
74 -6.740407 3 C py 73 6.616940 3 C px
101 6.522045 4 C s 218 -6.381673 8 C px
Vector 97 Occ=0.000000D+00 E= 3.288498D-01
MO Center= 9.6D-01, -7.4D-01, 5.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 39.311311 3 C s 217 -24.015815 8 C s
101 17.202177 4 C s 188 -16.802841 7 C s
130 -16.008256 5 C s 132 -11.796371 5 C py
219 -11.381942 8 C py 102 9.566335 4 C px
160 -8.923384 6 C px 283 7.448170 10 S s
Vector 98 Occ=0.000000D+00 E= 3.371477D-01
MO Center= -3.4D-01, -1.1D+00, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 21.160098 10 S s 161 16.761747 6 C py
103 11.560384 4 C py 190 -9.183575 7 C py
131 -8.980848 5 C px 159 8.284310 6 C s
352 -8.249518 16 H s 101 -8.043310 4 C s
72 -7.781657 3 C s 160 -7.362776 6 C px
Vector 99 Occ=0.000000D+00 E= 3.450269D-01
MO Center= -8.3D-01, -8.0D-02, -6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.922706 3 C s 43 -9.164618 2 O s
190 -8.578610 7 C py 159 8.075676 6 C s
74 -7.323758 3 C py 217 -6.387963 8 C s
352 -5.751527 16 H s 10 5.317919 1 C s
246 -4.464591 9 O s 101 4.083141 4 C s
Vector 100 Occ=0.000000D+00 E= 3.531834D-01
MO Center= 2.1D-01, 6.7D-01, 4.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 35.111087 6 C s 217 -27.247463 8 C s
103 12.708060 4 C py 188 -11.358507 7 C s
72 11.301557 3 C s 161 10.265563 6 C py
74 -9.986308 3 C py 102 -9.146169 4 C px
160 -7.916108 6 C px 101 -7.684521 4 C s
Vector 101 Occ=0.000000D+00 E= 3.600749D-01
MO Center= 5.0D-01, -6.6D-02, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 13.096704 10 S s 101 -8.636637 4 C s
190 8.656463 7 C py 132 8.426296 5 C py
74 7.291014 3 C py 72 -6.276224 3 C s
43 -5.696719 2 O s 160 -5.433767 6 C px
73 -5.203359 3 C px 155 -5.113019 6 C s
Vector 102 Occ=0.000000D+00 E= 3.727047D-01
MO Center= -1.7D+00, 9.3D-01, -1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 62.805307 3 C s 217 -41.327035 8 C s
188 -26.163013 7 C s 101 24.510672 4 C s
130 -20.471518 5 C s 219 -16.726588 8 C py
160 -14.166796 6 C px 132 -12.831088 5 C py
74 -11.368787 3 C py 102 10.901659 4 C px
Vector 103 Occ=0.000000D+00 E= 3.851555D-01
MO Center= 5.3D-01, 1.6D-01, 2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.233465 3 C s 131 7.140895 5 C px
133 5.282640 5 C pz 217 -5.236895 8 C s
342 -5.236832 15 H s 103 -5.210016 4 C py
101 4.659238 4 C s 219 -4.204885 8 C py
188 -4.006291 7 C s 160 -3.395904 6 C px
Vector 104 Occ=0.000000D+00 E= 3.949989D-01
MO Center= 9.6D-01, -8.8D-01, 8.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.349663 8 C s 159 -13.159184 6 C s
72 -12.946154 3 C s 188 8.153071 7 C s
190 5.966885 7 C py 74 5.347960 3 C py
352 4.141689 16 H s 342 -3.996259 15 H s
219 3.707382 8 C py 131 3.222918 5 C px
Vector 105 Occ=0.000000D+00 E= 4.011655D-01
MO Center= 7.1D-01, -7.8D-01, 2.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.424493 3 C s 217 -8.308191 8 C s
103 -7.391018 4 C py 188 -6.025054 7 C s
283 5.697365 10 S s 219 -5.215370 8 C py
332 3.941615 14 H s 130 -3.729545 5 C s
97 -3.616963 4 C s 14 -3.449741 1 C s
Vector 106 Occ=0.000000D+00 E= 4.227303D-01
MO Center= 8.0D-01, -6.5D-01, 3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -26.048901 8 C s 72 25.666024 3 C s
159 19.570484 6 C s 74 -14.586176 3 C py
188 -13.245192 7 C s 14 7.261181 1 C s
219 -6.979744 8 C py 131 6.786767 5 C px
101 6.243247 4 C s 130 -5.823632 5 C s
Vector 107 Occ=0.000000D+00 E= 4.312346D-01
MO Center= 1.2D-01, -6.7D-01, 9.6D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.838991 6 C s 217 -23.834621 8 C s
72 16.603070 3 C s 188 -11.401610 7 C s
74 -10.701488 3 C py 102 -8.112688 4 C px
132 7.228192 5 C py 219 -6.327651 8 C py
160 -6.107722 6 C px 218 -5.436227 8 C px
Vector 108 Occ=0.000000D+00 E= 4.372953D-01
MO Center= -5.9D-01, 7.1D-01, -6.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.233392 8 C s 159 -11.024751 6 C s
72 -9.813565 3 C s 74 7.205868 3 C py
126 7.210843 5 C s 188 7.073874 7 C s
160 3.943213 6 C px 220 3.891318 8 C pz
14 -3.663640 1 C s 219 3.622944 8 C py
Vector 109 Occ=0.000000D+00 E= 4.403943D-01
MO Center= 3.7D-01, -4.4D-01, 2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.618110 6 C s 184 7.565241 7 C s
74 -6.543573 3 C py 217 -6.368517 8 C s
283 -6.172819 10 S s 160 4.228496 6 C px
132 3.834127 5 C py 72 3.799754 3 C s
102 -3.658277 4 C px 162 3.210078 6 C pz
Vector 110 Occ=0.000000D+00 E= 4.503472D-01
MO Center= 3.0D-01, -5.7D-01, 5.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -5.524246 10 S s 217 5.299525 8 C s
160 4.230431 6 C px 361 -3.794501 17 H s
161 -3.677783 6 C py 159 -3.437350 6 C s
97 2.854796 4 C s 362 2.865899 17 H s
155 2.755557 6 C s 188 2.747581 7 C s
Vector 111 Occ=0.000000D+00 E= 4.579748D-01
MO Center= 8.7D-02, -1.6D-01, -2.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.583170 6 C s 72 -24.073504 3 C s
101 -19.130473 4 C s 102 -15.727749 4 C px
132 15.336672 5 C py 130 12.546554 5 C s
104 -10.401533 4 C pz 160 9.875788 6 C px
74 -9.622835 3 C py 14 8.467583 1 C s
Vector 112 Occ=0.000000D+00 E= 4.634444D-01
MO Center= 1.6D-01, 8.7D-01, 2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.557897 6 C s 132 13.278514 5 C py
101 -11.121712 4 C s 102 -10.180495 4 C px
217 -7.959292 8 C s 72 -7.906129 3 C s
74 -7.312801 3 C py 130 7.317828 5 C s
103 7.021834 4 C py 104 -6.886911 4 C pz
Vector 113 Occ=0.000000D+00 E= 4.769594D-01
MO Center= 8.3D-01, -4.8D-01, 6.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 17.140158 10 S s 159 -13.761094 6 C s
160 -11.044679 6 C px 161 10.173922 6 C py
97 -7.440589 4 C s 162 -6.128982 6 C pz
213 -5.944451 8 C s 43 5.609263 2 O s
267 5.030806 10 S s 188 -4.292828 7 C s
Vector 114 Occ=0.000000D+00 E= 5.096671D-01
MO Center= -1.0D+00, 9.8D-01, -4.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.457057 8 C s 72 -12.289516 3 C s
188 8.113230 7 C s 159 -7.383329 6 C s
97 -7.314616 4 C s 68 6.267917 3 C s
213 6.117495 8 C s 130 5.113241 5 C s
219 4.849163 8 C py 332 -4.113494 14 H s
Vector 115 Occ=0.000000D+00 E= 5.234203D-01
MO Center= 6.0D-01, -9.2D-02, 4.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 12.705233 10 S s 160 -10.879669 6 C px
161 10.579854 6 C py 217 -9.435713 8 C s
162 -7.343329 6 C pz 72 6.563792 3 C s
73 -6.364792 3 C px 126 -6.307381 5 C s
184 -6.189652 7 C s 97 6.144912 4 C s
Vector 116 Occ=0.000000D+00 E= 5.274324D-01
MO Center= 3.1D-01, 6.3D-01, 2.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 6.435558 10 S s 160 -5.048888 6 C px
161 4.807474 6 C py 73 -4.702058 3 C px
14 -3.938089 1 C s 97 3.516632 4 C s
126 -3.140666 5 C s 74 2.681889 3 C py
130 2.341440 5 C s 10 -2.031513 1 C s
Vector 117 Occ=0.000000D+00 E= 5.357636D-01
MO Center= -6.1D-01, 9.7D-01, -3.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.617271 3 C s 126 4.843563 5 C s
155 -4.673073 6 C s 283 -3.935490 10 S s
213 3.671832 8 C s 101 3.644106 4 C s
14 -2.966090 1 C s 217 -2.863797 8 C s
73 -2.522386 3 C px 246 -2.441310 9 O s
Vector 118 Occ=0.000000D+00 E= 5.396511D-01
MO Center= 2.4D-01, 4.4D-01, 2.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 13.818529 10 S s 160 -9.974149 6 C px
155 8.689819 6 C s 161 8.487823 6 C py
126 -6.990953 5 C s 184 -5.685995 7 C s
217 -5.383422 8 C s 162 -4.754427 6 C pz
342 -3.987597 15 H s 131 3.933012 5 C px
Vector 119 Occ=0.000000D+00 E= 5.437218D-01
MO Center= -1.4D-01, -3.0D-01, 6.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.558517 6 C s 72 -6.766097 3 C s
68 -6.316162 3 C s 217 4.750083 8 C s
160 4.058502 6 C px 97 3.893855 4 C s
73 3.721743 3 C px 267 -3.706883 10 S s
126 -3.649889 5 C s 132 3.587536 5 C py
Vector 120 Occ=0.000000D+00 E= 5.496012D-01
MO Center= -1.2D+00, 5.3D-01, -5.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.845210 3 C s 217 -9.025030 8 C s
155 -8.636658 6 C s 101 5.301080 4 C s
188 -5.276561 7 C s 43 -5.197795 2 O s
73 -4.910675 3 C px 219 -4.681105 8 C py
160 -4.622953 6 C px 132 -4.537513 5 C py
Vector 121 Occ=0.000000D+00 E= 5.678527D-01
MO Center= -9.0D-01, 1.5D-01, -4.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.455282 3 C s 217 -20.117371 8 C s
188 -11.723391 7 C s 10 8.148606 1 C s
219 -7.810003 8 C py 130 -7.758151 5 C s
159 6.964106 6 C s 68 -6.574724 3 C s
74 -5.862948 3 C py 213 5.137933 8 C s
Vector 122 Occ=0.000000D+00 E= 5.731589D-01
MO Center= -1.4D+00, 6.7D-01, -7.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 19.936429 8 C s 159 -17.610579 6 C s
72 -16.199766 3 C s 10 -11.901988 1 C s
188 9.768876 7 C s 74 8.121289 3 C py
160 5.352105 6 C px 68 5.154847 3 C s
219 4.427667 8 C py 213 -4.171220 8 C s
Vector 123 Occ=0.000000D+00 E= 5.753839D-01
MO Center= -2.2D+00, 1.2D+00, -1.3D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.977536 3 C s 217 -9.065177 8 C s
188 -5.108880 7 C s 130 -4.496615 5 C s
219 -3.903685 8 C py 101 3.840420 4 C s
159 3.675657 6 C s 13 3.494586 1 C pz
74 -3.443036 3 C py 321 2.939284 13 H s
Vector 124 Occ=0.000000D+00 E= 5.795414D-01
MO Center= -8.0D-01, 2.9D-01, -4.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.006846 3 C s 217 -12.427537 8 C s
188 -7.093926 7 C s 130 -6.608011 5 C s
126 6.377148 5 C s 101 6.140832 4 C s
219 -5.690550 8 C py 74 -4.491048 3 C py
10 -4.260156 1 C s 161 -4.081828 6 C py
Vector 125 Occ=0.000000D+00 E= 5.927695D-01
MO Center= -2.3D-01, 7.0D-01, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.915010 6 C s 213 -4.722507 8 C s
14 -4.404370 1 C s 217 -3.758405 8 C s
132 3.510249 5 C py 184 3.509927 7 C s
97 3.312952 4 C s 283 2.942844 10 S s
101 -2.860793 4 C s 12 2.393930 1 C py
Vector 126 Occ=0.000000D+00 E= 5.987070D-01
MO Center= -3.8D-01, 1.3D+00, -4.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.004599 6 C s 10 5.519264 1 C s
97 4.949814 4 C s 126 -4.629066 5 C s
101 -4.059686 4 C s 213 -4.052942 8 C s
184 3.992994 7 C s 72 -3.913940 3 C s
301 -3.728282 11 H s 132 3.481612 5 C py
Vector 127 Occ=0.000000D+00 E= 6.066771D-01
MO Center= -5.5D-01, 1.8D-01, -3.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 39.259077 6 C s 101 -20.228309 4 C s
102 -20.269263 4 C px 132 19.230850 5 C py
217 -17.424054 8 C s 74 -16.992085 3 C py
130 14.506392 5 C s 104 -12.568026 4 C pz
68 -11.453833 3 C s 72 -11.194927 3 C s
Vector 128 Occ=0.000000D+00 E= 6.123291D-01
MO Center= -3.6D-01, 8.7D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.426793 3 C s 14 -12.708996 1 C s
217 -8.178465 8 C s 10 -7.817486 1 C s
132 -7.350815 5 C py 160 -7.366907 6 C px
101 7.062536 4 C s 283 6.705012 10 S s
73 -5.342737 3 C px 103 5.125334 4 C py
Vector 129 Occ=0.000000D+00 E= 6.251674D-01
MO Center= -1.2D-01, -1.5D-01, 4.4D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.370523 3 C s 217 -15.329828 8 C s
159 8.484875 6 C s 188 -8.268537 7 C s
160 -7.885809 6 C px 14 -6.950189 1 C s
161 5.780918 6 C py 283 5.454313 10 S s
162 -5.076351 6 C pz 73 -5.009647 3 C px
Vector 130 Occ=0.000000D+00 E= 6.356034D-01
MO Center= -2.6D-01, 1.8D-01, -8.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.224249 5 C s 155 -9.679024 6 C s
217 -8.275878 8 C s 68 8.133139 3 C s
213 -8.052979 8 C s 72 7.138417 3 C s
97 -5.850255 4 C s 283 5.762956 10 S s
188 -5.269246 7 C s 160 -4.812978 6 C px
Vector 131 Occ=0.000000D+00 E= 6.419598D-01
MO Center= -6.7D-01, 1.6D+00, -3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.104286 1 C s 74 -11.750920 3 C py
159 11.651293 6 C s 103 11.591113 4 C py
217 -10.121173 8 C s 10 8.437165 1 C s
68 -6.895680 3 C s 331 -6.104943 14 H s
161 5.677318 6 C py 160 -5.267550 6 C px
Vector 132 Occ=0.000000D+00 E= 6.622385D-01
MO Center= -8.3D-01, 5.6D-01, -4.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.347719 8 C s 159 -19.030764 6 C s
72 -18.659845 3 C s 14 -16.279800 1 C s
74 13.884898 3 C py 188 13.681446 7 C s
213 13.220260 8 C s 10 -12.715521 1 C s
184 -7.163682 7 C s 160 6.125228 6 C px
Vector 133 Occ=0.000000D+00 E= 6.646624D-01
MO Center= 7.7D-01, -3.1D-01, 6.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.382491 8 C s 72 -16.805808 3 C s
160 13.850771 6 C px 283 -13.563942 10 S s
188 12.906864 7 C s 159 -11.879168 6 C s
131 -8.723665 5 C px 219 8.062548 8 C py
161 -7.580958 6 C py 162 7.571558 6 C pz
Vector 134 Occ=0.000000D+00 E= 6.679147D-01
MO Center= 2.8D-01, 7.7D-01, -1.2D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.583971 4 C s 161 9.504465 6 C py
283 8.529943 10 S s 72 -8.258453 3 C s
103 7.904824 4 C py 155 -6.813075 6 C s
68 -6.470108 3 C s 131 -6.446937 5 C px
190 -5.707345 7 C py 133 -5.451677 5 C pz
Vector 135 Occ=0.000000D+00 E= 6.682100D-01
MO Center= -1.9D-01, 2.9D-01, -8.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.610658 8 C s 283 -5.578290 10 S s
159 -5.213736 6 C s 72 -4.598975 3 C s
161 -4.503841 6 C py 97 -4.394514 4 C s
188 4.224444 7 C s 155 4.116829 6 C s
184 -4.010272 7 C s 162 3.762762 6 C pz
Vector 136 Occ=0.000000D+00 E= 6.791338D-01
MO Center= 3.4D-01, 7.8D-02, 2.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.161832 4 C s 68 -8.313438 3 C s
155 -7.325581 6 C s 213 7.186076 8 C s
283 6.381783 10 S s 159 5.745863 6 C s
190 5.610375 7 C py 132 5.508325 5 C py
101 -5.262940 4 C s 126 4.567977 5 C s
Vector 137 Occ=0.000000D+00 E= 6.871611D-01
MO Center= 5.9D-01, -4.9D-02, 3.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.966326 5 C s 161 -3.682956 6 C py
283 -3.466294 10 S s 213 -3.378207 8 C s
72 2.960139 3 C s 160 2.753351 6 C px
190 2.721305 7 C py 101 2.693656 4 C s
133 2.270925 5 C pz 130 -2.148477 5 C s
Vector 138 Occ=0.000000D+00 E= 6.924679D-01
MO Center= 4.2D-01, -1.9D-01, 2.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 15.999471 10 S s 161 15.396508 6 C py
159 11.654063 6 C s 213 10.224341 8 C s
217 -10.050653 8 C s 126 -9.852093 5 C s
190 -9.635812 7 C py 101 -9.355281 4 C s
160 -9.266557 6 C px 103 6.468433 4 C py
Vector 139 Occ=0.000000D+00 E= 7.062092D-01
MO Center= 1.6D-01, 3.6D-01, 7.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.808721 3 C s 217 -26.718578 8 C s
188 -15.151484 7 C s 159 13.957370 6 C s
283 13.881796 10 S s 160 -13.446011 6 C px
74 -12.078302 3 C py 68 11.229095 3 C s
161 9.854681 6 C py 155 9.220671 6 C s
Vector 140 Occ=0.000000D+00 E= 7.235858D-01
MO Center= 4.6D-01, -8.0D-01, 3.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.962400 6 C s 217 -13.346346 8 C s
184 9.547285 7 C s 72 8.722375 3 C s
74 -8.243436 3 C py 188 -6.077085 7 C s
14 6.045513 1 C s 155 -5.564731 6 C s
97 -5.518322 4 C s 126 5.502705 5 C s
Vector 141 Occ=0.000000D+00 E= 7.331196D-01
MO Center= 1.1D+00, -7.0D-01, 6.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.242001 3 C s 184 6.987611 7 C s
101 6.438210 4 C s 213 -5.947545 8 C s
283 -5.512867 10 S s 155 -5.437727 6 C s
132 -4.890878 5 C py 102 4.766368 4 C px
130 -4.517587 5 C s 98 -4.005858 4 C px
Vector 142 Occ=0.000000D+00 E= 7.357605D-01
MO Center= 9.2D-02, 1.9D-01, 1.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.703123 3 C s 217 -5.735930 8 C s
155 -4.346052 6 C s 213 -3.922895 8 C s
159 3.842367 6 C s 74 -3.465959 3 C py
184 3.334350 7 C s 188 -2.718595 7 C s
101 2.529295 4 C s 70 -2.448066 3 C py
Vector 143 Occ=0.000000D+00 E= 7.601938D-01
MO Center= 1.7D-01, 5.8D-01, 1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.434433 3 C s 155 -9.521272 6 C s
131 -4.725433 5 C px 215 -4.440007 8 C py
103 4.218092 4 C py 342 3.902552 15 H s
97 -3.752683 4 C s 128 -3.718257 5 C py
341 3.349452 15 H s 133 -3.303060 5 C pz
Vector 144 Occ=0.000000D+00 E= 7.682282D-01
MO Center= -1.2D+00, 1.4D+00, -6.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.303367 6 C s 10 -17.405181 1 C s
102 -10.589581 4 C px 74 -10.278915 3 C py
43 10.156373 2 O s 132 9.235370 5 C py
101 -8.544474 4 C s 217 -8.308305 8 C s
68 -7.751963 3 C s 104 -7.008257 4 C pz
Vector 145 Occ=0.000000D+00 E= 7.904579D-01
MO Center= -4.9D-02, -2.8D-02, 7.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.736595 3 C s 68 4.112669 3 C s
213 -4.127473 8 C s 10 3.825083 1 C s
43 -3.655026 2 O s 217 -3.277743 8 C s
155 -3.039389 6 C s 101 2.520065 4 C s
130 -2.391001 5 C s 186 2.343738 7 C py
Vector 146 Occ=0.000000D+00 E= 7.972327D-01
MO Center= 7.2D-01, -4.4D-01, 5.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.594214 8 C s 213 11.531374 8 C s
72 -10.268807 3 C s 159 -8.551923 6 C s
68 -8.478491 3 C s 184 -8.084373 7 C s
155 6.741320 6 C s 188 6.089787 7 C s
43 4.976618 2 O s 10 -4.728952 1 C s
Vector 147 Occ=0.000000D+00 E= 8.096138D-01
MO Center= 5.5D-01, 3.4D-01, 4.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.671282 5 C s 97 -8.732891 4 C s
10 -7.916645 1 C s 213 -7.059350 8 C s
184 6.593488 7 C s 98 -5.373447 4 C px
128 4.989028 5 C py 155 -4.547720 6 C s
44 -4.312048 2 O px 99 4.112176 4 C py
Vector 148 Occ=0.000000D+00 E= 8.305143D-01
MO Center= -8.2D-02, -1.0D-01, 6.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.677257 6 C s 217 -10.441365 8 C s
72 9.964950 3 C s 68 6.556476 3 C s
213 6.080367 8 C s 43 -4.962443 2 O s
188 -4.812756 7 C s 74 -4.625922 3 C py
10 4.476526 1 C s 215 -4.030887 8 C py
Vector 149 Occ=0.000000D+00 E= 8.442729D-01
MO Center= 1.5D-01, -4.9D-01, 3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.483902 8 C s 159 -11.987855 6 C s
72 -11.239409 3 C s 188 7.025238 7 C s
74 5.935760 3 C py 214 -4.188329 8 C px
185 -3.771911 7 C px 267 3.462547 10 S s
219 3.184380 8 C py 156 -3.157928 6 C px
Vector 150 Occ=0.000000D+00 E= 8.539514D-01
MO Center= 8.2D-01, -1.4D+00, 9.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.911107 7 C s 159 4.808350 6 C s
155 -4.610779 6 C s 217 -3.838529 8 C s
213 -3.578971 8 C s 101 -2.880313 4 C s
132 2.469681 5 C py 215 1.848572 8 C py
267 1.703169 10 S s 14 1.562963 1 C s
Vector 151 Occ=0.000000D+00 E= 8.681062D-01
MO Center= -1.8D+00, 1.1D+00, -1.0D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.918093 3 C s 101 3.583446 4 C s
159 -2.541517 6 C s 132 -2.277029 5 C py
283 -2.285768 10 S s 102 1.976443 4 C px
130 -1.954984 5 C s 10 1.872767 1 C s
155 1.829446 6 C s 184 -1.758368 7 C s
Vector 152 Occ=0.000000D+00 E= 8.722352D-01
MO Center= -2.6D-01, 2.9D-01, -2.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.046916 3 C s 72 15.082141 3 C s
159 14.631959 6 C s 217 -12.762527 8 C s
97 -8.992663 4 C s 43 -7.864883 2 O s
188 -6.310915 7 C s 213 6.057008 8 C s
10 5.756949 1 C s 74 -5.316125 3 C py
Vector 153 Occ=0.000000D+00 E= 8.794373D-01
MO Center= -1.4D-01, 1.8D-01, -1.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.105953 3 C s 217 -10.789556 8 C s
10 8.084043 1 C s 101 7.528363 4 C s
184 -7.037777 7 C s 188 -6.882615 7 C s
43 -5.903903 2 O s 130 -4.865123 5 C s
160 -4.447794 6 C px 132 -4.322939 5 C py
Vector 154 Occ=0.000000D+00 E= 8.970936D-01
MO Center= 1.3D-01, 1.5D-01, 4.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 7.386409 3 C py 43 -6.267087 2 O s
97 -5.231687 4 C s 68 5.085410 3 C s
213 5.092567 8 C s 155 -4.779531 6 C s
184 3.971890 7 C s 98 3.693339 4 C px
215 3.601594 8 C py 161 3.409599 6 C py
Vector 155 Occ=0.000000D+00 E= 9.221490D-01
MO Center= 1.9D-01, 1.3D-01, 2.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.713542 3 C s 217 -19.363335 8 C s
184 -14.817412 7 C s 188 -11.653755 7 C s
159 10.187510 6 C s 126 8.501287 5 C s
43 -7.555983 2 O s 156 -7.300242 6 C px
160 -6.987316 6 C px 68 6.938047 3 C s
Vector 156 Occ=0.000000D+00 E= 9.339621D-01
MO Center= 8.7D-02, 1.8D-01, -1.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.914469 3 C s 70 10.222383 3 C py
97 -8.068038 4 C s 215 7.859071 8 C py
213 7.785110 8 C s 217 7.695689 8 C s
126 5.411852 5 C s 101 -5.174072 4 C s
69 5.128086 3 C px 188 5.150191 7 C s
Vector 157 Occ=0.000000D+00 E= 9.422081D-01
MO Center= -1.3D-01, 2.3D-01, -9.6D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.360316 3 C s 217 -14.543106 8 C s
101 13.760647 4 C s 130 -12.371072 5 C s
126 -11.212252 5 C s 188 -10.999703 7 C s
97 10.790012 4 C s 132 -9.304259 5 C py
102 8.632262 4 C px 69 -8.454257 3 C px
Vector 158 Occ=0.000000D+00 E= 9.517523D-01
MO Center= 2.8D-01, -1.4D-01, 2.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.341793 8 C py 186 -6.184020 7 C py
97 -5.744019 4 C s 10 5.628540 1 C s
214 5.222936 8 C px 213 4.968550 8 C s
246 4.972488 9 O s 72 4.732525 3 C s
217 -4.707848 8 C s 43 -3.789640 2 O s
Vector 159 Occ=0.000000D+00 E= 9.890759D-01
MO Center= -5.8D-01, 7.2D-02, -3.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 9.118717 8 C s 215 8.684181 8 C py
70 8.601125 3 C py 97 -6.139003 4 C s
185 -5.839550 7 C px 184 -5.263519 7 C s
10 5.194221 1 C s 157 -4.833103 6 C py
43 -4.583087 2 O s 69 4.301708 3 C px
Vector 160 Occ=0.000000D+00 E= 1.003760D+00
MO Center= -6.1D-01, 5.4D-01, -3.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.298421 3 C s 214 4.864719 8 C px
217 -4.704737 8 C s 97 4.244222 4 C s
246 3.846697 9 O s 68 -3.387646 3 C s
69 -3.247431 3 C px 71 -2.963039 3 C pz
188 -2.610349 7 C s 10 -2.582022 1 C s
Vector 161 Occ=0.000000D+00 E= 1.015264D+00
MO Center= 2.6D-01, 4.8D-01, 1.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.724367 7 C s 126 5.249910 5 C s
283 5.270718 10 S s 217 -3.931114 8 C s
160 -3.741060 6 C px 157 -3.468560 6 C py
161 3.185549 6 C py 97 -2.934171 4 C s
159 2.823008 6 C s 214 2.794181 8 C px
Vector 162 Occ=0.000000D+00 E= 1.022369D+00
MO Center= -9.2D-01, 7.4D-01, -4.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.268295 7 C s 68 8.346552 3 C s
97 -7.422539 4 C s 214 -6.700225 8 C px
213 -5.741056 8 C s 155 -5.400367 6 C s
70 -5.006884 3 C py 216 -4.805228 8 C pz
246 -4.745159 9 O s 69 4.001685 3 C px
Vector 163 Occ=0.000000D+00 E= 1.037387D+00
MO Center= -1.9D-01, 9.3D-01, 9.7D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.908315 4 C s 126 -5.380726 5 C s
99 -5.230963 4 C py 68 -4.111746 3 C s
155 3.851290 6 C s 283 -3.771470 10 S s
161 -3.088234 6 C py 43 -2.756707 2 O s
101 2.737714 4 C s 72 2.357778 3 C s
Vector 164 Occ=0.000000D+00 E= 1.045990D+00
MO Center= -9.6D-01, 9.3D-01, -4.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.529313 3 C s 97 -9.442332 4 C s
155 -8.530859 6 C s 126 5.825506 5 C s
213 -5.490894 8 C s 99 5.360628 4 C py
283 5.205468 10 S s 161 4.323623 6 C py
184 4.162009 7 C s 70 -3.428512 3 C py
Vector 165 Occ=0.000000D+00 E= 1.069738D+00
MO Center= -1.0D+00, 6.9D-01, -6.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -3.028000 3 C s 43 2.927908 2 O s
10 -2.208211 1 C s 159 1.913233 6 C s
74 -1.555803 3 C py 217 -1.475222 8 C s
11 -1.342182 1 C px 98 -1.146361 4 C px
101 -1.075719 4 C s 97 1.065901 4 C s
Vector 166 Occ=0.000000D+00 E= 1.090159D+00
MO Center= -1.7D+00, 1.3D+00, -1.0D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.878736 8 C s 159 -6.315570 6 C s
43 -5.587476 2 O s 74 5.477852 3 C py
68 5.332523 3 C s 72 -5.253864 3 C s
188 5.065192 7 C s 160 4.157082 6 C px
126 -4.061304 5 C s 157 3.660749 6 C py
Vector 167 Occ=0.000000D+00 E= 1.092947D+00
MO Center= -9.7D-01, 7.4D-01, -5.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.149495 8 C s 184 2.899743 7 C s
159 -2.720179 6 C s 213 -2.527143 8 C s
126 2.498894 5 C s 68 2.171995 3 C s
283 -2.136234 10 S s 155 -1.978714 6 C s
160 1.889610 6 C px 161 -1.885439 6 C py
Vector 168 Occ=0.000000D+00 E= 1.105014D+00
MO Center= -7.5D-01, 1.8D-01, -3.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.118457 3 C s 97 -13.363518 4 C s
155 -10.758712 6 C s 184 9.170111 7 C s
213 -8.707834 8 C s 126 8.472589 5 C s
127 -5.565291 5 C px 246 -5.205331 9 O s
156 5.120991 6 C px 99 4.603864 4 C py
Vector 169 Occ=0.000000D+00 E= 1.116784D+00
MO Center= -7.2D-01, 1.1D+00, -4.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.670096 5 C s 184 14.006318 7 C s
68 12.953595 3 C s 155 -12.226624 6 C s
159 -11.637045 6 C s 97 -10.884154 4 C s
217 8.166368 8 C s 186 7.668219 7 C py
213 -7.699299 8 C s 283 -6.845083 10 S s
Vector 170 Occ=0.000000D+00 E= 1.129884D+00
MO Center= -1.6D+00, 7.7D-01, -9.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 15.010225 8 C s 155 6.858434 6 C s
184 -6.296327 7 C s 97 6.032267 4 C s
159 -5.691037 6 C s 68 -5.502611 3 C s
217 5.121604 8 C s 70 4.325673 3 C py
246 -4.261611 9 O s 156 -3.444061 6 C px
Vector 171 Occ=0.000000D+00 E= 1.149983D+00
MO Center= -1.3D-01, 1.2D-01, -7.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 27.491618 7 C s 126 25.653885 5 C s
155 -22.109399 6 C s 213 -20.516617 8 C s
97 -20.051520 4 C s 68 14.091868 3 C s
186 11.421242 7 C py 99 9.603725 4 C py
214 -8.851468 8 C px 157 -8.669991 6 C py
Vector 172 Occ=0.000000D+00 E= 1.155130D+00
MO Center= -9.2D-01, 5.3D-01, -4.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 23.850101 8 C s 155 20.256458 6 C s
97 19.654080 4 C s 68 -18.884678 3 C s
126 -18.947250 5 C s 184 -14.565508 7 C s
70 8.475174 3 C py 186 -8.207200 7 C py
99 -7.859651 4 C py 157 7.414212 6 C py
Vector 173 Occ=0.000000D+00 E= 1.168241D+00
MO Center= -5.7D-01, 3.5D-01, -3.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.274452 8 C s 126 -3.070366 5 C s
10 -2.973271 1 C s 185 2.474832 7 C px
187 2.469004 7 C pz 184 2.074168 7 C s
157 1.765973 6 C py 214 1.691834 8 C px
68 -1.660204 3 C s 128 1.597856 5 C py
Vector 174 Occ=0.000000D+00 E= 1.179923D+00
MO Center= -1.5D-01, 2.8D-01, -9.2D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.726170 4 C s 184 -15.084659 7 C s
155 10.679525 6 C s 99 -6.246162 4 C py
156 -5.472055 6 C px 213 5.151368 8 C s
126 -4.765490 5 C s 68 -4.678911 3 C s
159 4.545910 6 C s 127 4.436488 5 C px
Vector 175 Occ=0.000000D+00 E= 1.196379D+00
MO Center= -1.1D+00, 1.0D-01, -5.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.061487 3 C s 126 -14.408921 5 C s
217 -13.074432 8 C s 155 10.001385 6 C s
213 9.589436 8 C s 188 -8.192044 7 C s
68 -6.767527 3 C s 97 5.679687 4 C s
159 5.494170 6 C s 219 -5.373732 8 C py
Vector 176 Occ=0.000000D+00 E= 1.204393D+00
MO Center= -9.8D-01, 8.1D-02, -7.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.125383 3 C s 126 -7.564844 5 C s
217 -7.156087 8 C s 155 4.658846 6 C s
188 -4.561977 7 C s 213 4.005860 8 C s
101 3.972105 4 C s 219 -3.145501 8 C py
130 -2.975913 5 C s 218 -2.803698 8 C px
Vector 177 Occ=0.000000D+00 E= 1.217086D+00
MO Center= -7.0D-01, 9.3D-01, -4.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.003684 8 C s 159 2.908378 6 C s
155 2.487234 6 C s 126 -2.252579 5 C s
98 2.019409 4 C px 217 -1.952004 8 C s
184 -1.832029 7 C s 156 -1.530126 6 C px
97 1.466546 4 C s 42 -1.438471 2 O pz
Vector 178 Occ=0.000000D+00 E= 1.230853D+00
MO Center= 4.6D-02, -6.6D-02, 6.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.260421 4 C s 126 -10.959293 5 C s
184 -10.917100 7 C s 213 9.651066 8 C s
155 -7.418964 6 C s 214 5.606914 8 C px
99 -5.388484 4 C py 69 -5.151574 3 C px
185 5.145294 7 C px 283 5.100130 10 S s
Vector 179 Occ=0.000000D+00 E= 1.232481D+00
MO Center= -5.3D-01, 3.6D-01, -2.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.666984 1 C s 155 -7.552219 6 C s
126 6.301295 5 C s 68 5.356370 3 C s
215 -5.353418 8 C py 159 -5.003289 6 C s
185 4.706554 7 C px 213 -4.395388 8 C s
242 -4.269349 9 O s 70 -3.543187 3 C py
Vector 180 Occ=0.000000D+00 E= 1.252469D+00
MO Center= -5.9D-01, 5.9D-01, -3.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.756543 3 C s 10 7.711534 1 C s
155 -4.100301 6 C s 242 -4.053447 9 O s
217 -4.014745 8 C s 101 3.994278 4 C s
43 -3.962343 2 O s 130 -3.957265 5 C s
68 3.518671 3 C s 102 3.385512 4 C px
Vector 181 Occ=0.000000D+00 E= 1.262373D+00
MO Center= -6.5D-01, 5.1D-01, -3.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -8.104786 4 C s 10 7.435845 1 C s
14 7.460702 1 C s 242 -6.693196 9 O s
72 -6.513069 3 C s 215 -6.512999 8 C py
70 -6.030888 3 C py 213 -6.010992 8 C s
68 5.857622 3 C s 214 -5.617195 8 C px
Vector 182 Occ=0.000000D+00 E= 1.275525D+00
MO Center= -2.1D-01, 3.0D-01, 3.2D-03, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 19.639153 3 C s 155 -15.210733 6 C s
97 -10.595514 4 C s 159 10.512363 6 C s
184 8.301763 7 C s 217 -7.766540 8 C s
69 7.641466 3 C px 98 6.746500 4 C px
71 5.014033 3 C pz 214 -4.971431 8 C px
Vector 183 Occ=0.000000D+00 E= 1.299270D+00
MO Center= -5.8D-01, 8.8D-01, -2.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.292472 3 C s 213 -9.185411 8 C s
184 8.172852 7 C s 217 6.682751 8 C s
155 -5.267279 6 C s 188 4.227253 7 C s
72 -4.058134 3 C s 186 3.771241 7 C py
283 -3.665935 10 S s 214 -3.027731 8 C px
Vector 184 Occ=0.000000D+00 E= 1.312282D+00
MO Center= -1.1D+00, 7.4D-01, -7.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.044155 3 C s 213 -9.182578 8 C s
184 7.213262 7 C s 217 5.815708 8 C s
155 -5.574414 6 C s 214 -4.145100 8 C px
215 -3.804721 8 C py 43 -3.736529 2 O s
186 3.634246 7 C py 188 3.384836 7 C s
Vector 185 Occ=0.000000D+00 E= 1.323091D+00
MO Center= 7.3D-02, 2.5D-01, 8.8D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 24.149636 6 C s 126 -18.653349 5 C s
184 -17.771495 7 C s 97 15.675209 4 C s
68 -13.765612 3 C s 242 9.162681 9 O s
72 -8.490428 3 C s 214 7.967485 8 C px
186 -7.028293 7 C py 127 6.589107 5 C px
Vector 186 Occ=0.000000D+00 E= 1.332315D+00
MO Center= -6.8D-01, 9.3D-01, -3.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 19.524482 3 C s 126 14.786473 5 C s
213 -12.994577 8 C s 97 -11.146000 4 C s
217 9.552838 8 C s 159 -9.350641 6 C s
70 -8.232492 3 C py 184 7.964580 7 C s
214 -7.892038 8 C px 99 6.755542 4 C py
Vector 187 Occ=0.000000D+00 E= 1.336424D+00
MO Center= 6.0D-01, -7.3D-01, 7.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 8.492002 4 C px 126 -8.186157 5 C s
184 -7.825635 7 C s 128 -6.442173 5 C py
213 6.128578 8 C s 70 6.064964 3 C py
10 5.519993 1 C s 100 5.477467 4 C pz
159 4.871741 6 C s 39 -4.676290 2 O s
Vector 188 Occ=0.000000D+00 E= 1.343508D+00
MO Center= -4.6D-01, 5.4D-01, -3.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.309327 4 C s 155 -6.389720 6 C s
184 6.076662 7 C s 68 -5.514791 3 C s
39 5.119800 2 O s 217 3.955280 8 C s
72 -3.934758 3 C s 70 -3.886730 3 C py
213 -3.036118 8 C s 188 2.785378 7 C s
Vector 189 Occ=0.000000D+00 E= 1.353994D+00
MO Center= -1.1D-01, -7.5D-02, 1.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.868275 6 C s 184 -13.076317 7 C s
68 -11.257980 3 C s 126 -9.102786 5 C s
70 7.493591 3 C py 213 7.438803 8 C s
214 6.726725 8 C px 39 -6.210793 2 O s
186 -5.655987 7 C py 159 4.976189 6 C s
Vector 190 Occ=0.000000D+00 E= 1.366331D+00
MO Center= 3.3D-01, -2.3D-01, 1.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.376900 7 C s 68 6.120228 3 C s
283 5.087814 10 S s 155 -4.222245 6 C s
72 -3.341216 3 C s 156 3.212492 6 C px
126 2.930529 5 C s 97 -2.820344 4 C s
159 -2.828989 6 C s 213 -2.767436 8 C s
Vector 191 Occ=0.000000D+00 E= 1.368552D+00
MO Center= -5.0D-02, 1.9D-01, 1.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.326582 4 C s 126 -8.268955 5 C s
213 -6.216331 8 C s 155 5.698094 6 C s
217 4.794791 8 C s 72 -4.357584 3 C s
127 4.078207 5 C px 185 -4.053960 7 C px
99 -3.634590 4 C py 156 -3.617011 6 C px
Vector 192 Occ=0.000000D+00 E= 1.385130D+00
MO Center= -6.1D-02, 1.0D+00, -5.6D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.235885 6 C s 184 -9.593122 7 C s
72 8.885981 3 C s 101 6.953747 4 C s
159 -6.459527 6 C s 68 6.329659 3 C s
132 -5.923563 5 C py 130 -5.873423 5 C s
14 5.149604 1 C s 10 4.558765 1 C s
Vector 193 Occ=0.000000D+00 E= 1.386930D+00
MO Center= -2.5D-01, 5.8D-01, -1.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 18.633527 4 C s 213 -12.442631 8 C s
126 -9.463204 5 C s 99 -7.219113 4 C py
128 -6.050994 5 C py 127 5.984198 5 C px
132 4.602000 5 C py 68 -4.261187 3 C s
101 -4.111026 4 C s 69 -3.884977 3 C px
Vector 194 Occ=0.000000D+00 E= 1.411830D+00
MO Center= 2.3D-01, 6.7D-01, 1.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.460899 5 C s 155 -16.174969 6 C s
217 -13.619190 8 C s 72 12.279223 3 C s
68 -10.298631 3 C s 159 10.321187 6 C s
74 -7.437737 3 C py 188 -7.119975 7 C s
157 -5.896217 6 C py 128 -4.444104 5 C py
Vector 195 Occ=0.000000D+00 E= 1.429428D+00
MO Center= -2.2D-01, -1.3D-01, -8.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.086764 3 C s 97 -16.355073 4 C s
126 11.486092 5 C s 72 -10.079416 3 C s
157 -10.063704 6 C py 217 8.994444 8 C s
214 -8.548762 8 C px 213 -8.348709 8 C s
69 8.274497 3 C px 128 -8.133361 5 C py
Vector 196 Occ=0.000000D+00 E= 1.446126D+00
MO Center= -2.2D+00, 1.4D+00, -1.2D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.407818 3 C s 159 -5.258405 6 C s
217 4.690168 8 C s 320 -3.419989 13 H s
13 -3.335730 1 C pz 97 -3.291318 4 C s
310 3.248700 12 H s 74 2.829945 3 C py
28 2.674319 1 C dyz 132 -2.396562 5 C py
Vector 197 Occ=0.000000D+00 E= 1.457246D+00
MO Center= -2.5D-01, 5.7D-01, -1.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.229378 3 C s 159 -6.519460 6 C s
215 -6.486908 8 C py 126 -6.174521 5 C s
70 -5.976096 3 C py 10 -4.903228 1 C s
217 4.814711 8 C s 214 4.778346 8 C px
69 -4.485847 3 C px 132 -4.506101 5 C py
Vector 198 Occ=0.000000D+00 E= 1.464239D+00
MO Center= -1.9D+00, 1.4D+00, -1.1D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.099197 6 C s 217 -7.675426 8 C s
74 -6.231459 3 C py 97 -5.905847 4 C s
126 5.352682 5 C s 43 5.098250 2 O s
184 -5.038619 7 C s 102 -4.936644 4 C px
14 -4.622382 1 C s 12 4.138103 1 C py
Vector 199 Occ=0.000000D+00 E= 1.473351D+00
MO Center= -3.6D-01, 1.1D+00, -1.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 12.818690 3 C py 217 9.119655 8 C s
68 9.073601 3 C s 39 -8.944381 2 O s
72 -8.686485 3 C s 98 8.418195 4 C px
213 8.013125 8 C s 128 -7.877554 5 C py
215 6.757269 8 C py 10 5.791061 1 C s
Vector 200 Occ=0.000000D+00 E= 1.492374D+00
MO Center= -3.6D-01, 6.4D-01, -2.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.304672 5 C s 242 8.021898 9 O s
39 -7.479745 2 O s 69 -7.240763 3 C px
214 7.133909 8 C px 155 -6.836487 6 C s
71 -5.015331 3 C pz 216 4.837633 8 C pz
98 -4.624160 4 C px 217 4.290097 8 C s
Vector 201 Occ=0.000000D+00 E= 1.505651D+00
MO Center= -7.0D-01, 3.3D-01, -4.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 20.608910 7 C s 213 -15.331878 8 C s
155 -14.024638 6 C s 10 -13.373718 1 C s
159 11.970876 6 C s 43 6.659698 2 O s
101 -6.366562 4 C s 68 5.696181 3 C s
103 5.707192 4 C py 74 -5.590610 3 C py
Vector 202 Occ=0.000000D+00 E= 1.516804D+00
MO Center= 4.2D-01, 1.1D-01, 4.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.496372 6 C s 102 -4.033280 4 C px
132 3.470908 5 C py 101 -3.068162 4 C s
74 -2.992669 3 C py 68 -2.968511 3 C s
214 2.831270 8 C px 217 -2.685350 8 C s
157 2.396842 6 C py 186 -2.219022 7 C py
Vector 203 Occ=0.000000D+00 E= 1.541166D+00
MO Center= -1.4D+00, 7.2D-01, -8.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.823488 7 C s 213 -16.799190 8 C s
68 14.343020 3 C s 10 13.599597 1 C s
155 -13.036753 6 C s 97 -11.350128 4 C s
126 9.161841 5 C s 159 7.630130 6 C s
14 5.915983 1 C s 217 -4.749081 8 C s
Vector 204 Occ=0.000000D+00 E= 1.544707D+00
MO Center= -1.1D+00, 6.2D-01, -6.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.653564 8 C s 10 -4.834577 1 C s
215 4.800898 8 C py 14 -4.636371 1 C s
184 -4.395970 7 C s 70 4.095326 3 C py
155 4.107288 6 C s 185 -3.475205 7 C px
159 -3.162568 6 C s 128 -2.934267 5 C py
Vector 205 Occ=0.000000D+00 E= 1.547719D+00
MO Center= 1.0D+00, -8.6D-01, 4.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.946761 6 C s 97 13.939796 4 C s
213 13.928274 8 C s 126 -11.476671 5 C s
68 -10.767678 3 C s 184 -8.617046 7 C s
267 -8.425758 10 S s 10 7.914076 1 C s
186 -5.251034 7 C py 160 4.838763 6 C px
Vector 206 Occ=0.000000D+00 E= 1.565744D+00
MO Center= 2.3D-01, -1.9D-01, 1.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 25.604184 4 C s 213 24.061676 8 C s
184 -17.331857 7 C s 126 -16.880020 5 C s
68 -16.496600 3 C s 155 11.849981 6 C s
161 10.661456 6 C py 283 10.593373 10 S s
214 9.746646 8 C px 160 -8.845254 6 C px
Vector 207 Occ=0.000000D+00 E= 1.581025D+00
MO Center= -1.3D-01, 8.5D-01, -6.1D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.985180 1 C s 68 -8.624172 3 C s
184 8.152185 7 C s 126 -7.331337 5 C s
97 6.256194 4 C s 159 -6.232941 6 C s
6 -4.171474 1 C s 267 3.598808 10 S s
132 -3.471678 5 C py 215 3.371978 8 C py
Vector 208 Occ=0.000000D+00 E= 1.586167D+00
MO Center= -8.5D-01, 1.1D+00, -5.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 23.535503 3 C s 10 19.780183 1 C s
184 17.750014 7 C s 213 -16.845451 8 C s
72 15.338361 3 C s 97 -14.359206 4 C s
217 -14.085019 8 C s 126 13.138983 5 C s
155 -12.446720 6 C s 43 -9.379260 2 O s
Vector 209 Occ=0.000000D+00 E= 1.642747D+00
MO Center= 2.2D-01, -3.6D-03, 1.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.285635 7 C s 217 -13.102537 8 C s
155 -11.830865 6 C s 97 -11.416841 4 C s
72 11.282621 3 C s 126 10.818517 5 C s
159 9.788948 6 C s 68 9.117447 3 C s
213 -9.158491 8 C s 188 -6.414712 7 C s
Vector 210 Occ=0.000000D+00 E= 1.658767D+00
MO Center= -1.9D+00, 1.5D+00, -1.1D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 18.248069 1 C s 6 -11.143955 1 C s
97 -8.489581 4 C s 27 -7.458864 1 C dyy
43 -6.976577 2 O s 29 -6.378416 1 C dzz
69 6.244492 3 C px 70 5.782057 3 C py
98 5.634996 4 C px 213 5.466946 8 C s
Vector 211 Occ=0.000000D+00 E= 1.688109D+00
MO Center= -1.3D+00, 7.3D-01, -7.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.503754 3 C s 213 -13.790677 8 C s
97 -9.841588 4 C s 72 9.420678 3 C s
155 -9.000419 6 C s 70 -8.733575 3 C py
126 8.146712 5 C s 215 -8.138567 8 C py
184 7.992059 7 C s 242 -6.972081 9 O s
Vector 212 Occ=0.000000D+00 E= 1.713754D+00
MO Center= 6.1D-01, -2.6D-01, 3.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.218614 3 C s 217 -5.455396 8 C s
213 -4.943644 8 C s 126 4.242809 5 C s
186 3.694366 7 C py 188 -3.444284 7 C s
131 3.333436 5 C px 190 3.254635 7 C py
350 3.088167 16 H s 351 2.980408 16 H s
Vector 213 Occ=0.000000D+00 E= 1.755257D+00
MO Center= 8.5D-01, -1.1D+00, 4.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.535867 3 C s 217 -9.401055 8 C s
188 -5.290244 7 C s 159 4.322993 6 C s
160 -3.936051 6 C px 97 3.841586 4 C s
74 -3.255456 3 C py 69 -3.034385 3 C px
219 -3.032909 8 C py 162 -2.619395 6 C pz
Vector 214 Occ=0.000000D+00 E= 1.786553D+00
MO Center= 4.1D-01, -1.1D+00, 2.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.424289 7 C s 155 -6.845910 6 C s
97 -5.506098 4 C s 68 4.957430 3 C s
185 4.723666 7 C px 156 4.646868 6 C px
213 -4.413206 8 C s 215 -3.593758 8 C py
126 3.540023 5 C s 128 3.469437 5 C py
Vector 215 Occ=0.000000D+00 E= 1.809005D+00
MO Center= -6.4D-01, -2.4D-01, -3.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.272603 6 C s 213 2.956796 8 C s
217 -2.449392 8 C s 70 2.055891 3 C py
184 -2.007247 7 C s 231 1.485437 8 C dyz
156 -1.304190 6 C px 10 1.272391 1 C s
74 -1.244624 3 C py 215 1.244248 8 C py
Vector 216 Occ=0.000000D+00 E= 1.824736D+00
MO Center= 6.8D-01, -9.3D-01, 3.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.336736 10 S s 184 -2.410153 7 C s
161 1.929815 6 C py 160 -1.888251 6 C px
156 -1.845627 6 C px 277 -1.852144 10 S px
213 1.676485 8 C s 14 -1.522521 1 C s
159 1.519403 6 C s 217 -1.482482 8 C s
Vector 217 Occ=0.000000D+00 E= 1.890585D+00
MO Center= 1.0D+00, -8.5D-01, 6.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.522770 8 C s 184 6.360417 7 C s
70 -5.107969 3 C py 126 -4.909522 5 C s
157 4.825391 6 C py 215 -4.219859 8 C py
217 -4.188558 8 C s 185 4.104255 7 C px
283 3.904525 10 S s 128 3.761372 5 C py
Vector 218 Occ=0.000000D+00 E= 1.912183D+00
MO Center= -8.8D-01, 7.7D-01, -5.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.029086 3 C s 217 -2.260359 8 C s
157 2.032491 6 C py 126 -1.963530 5 C s
213 -1.835256 8 C s 215 -1.791244 8 C py
70 -1.492370 3 C py 184 1.489692 7 C s
128 1.443394 5 C py 68 1.363410 3 C s
Vector 219 Occ=0.000000D+00 E= 1.929927D+00
MO Center= 1.3D+00, -9.8D-01, 7.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.882567 6 C s 184 -6.690054 7 C s
155 5.939656 6 C s 283 -5.794899 10 S s
68 -4.363433 3 C s 217 -4.132915 8 C s
126 -3.915357 5 C s 213 3.791553 8 C s
340 3.743840 15 H s 97 3.711988 4 C s
Vector 220 Occ=0.000000D+00 E= 1.945751D+00
MO Center= 3.8D-01, 4.1D-01, 2.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.406296 6 C s 170 5.334768 6 C dxy
217 -5.104236 8 C s 72 4.801479 3 C s
184 -4.391502 7 C s 70 3.850246 3 C py
159 3.714426 6 C s 126 -3.387982 5 C s
141 3.384064 5 C dxy 173 3.369006 6 C dyz
Vector 221 Occ=0.000000D+00 E= 1.972882D+00
MO Center= 1.2D-01, -3.0D-01, 3.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 6.823539 6 C dxy 340 -5.233675 15 H s
213 -4.614753 8 C s 155 4.345946 6 C s
141 4.226293 5 C dxy 173 4.116444 6 C dyz
350 -4.107478 16 H s 70 -3.875947 3 C py
199 3.820921 7 C dxy 217 -3.643275 8 C s
Vector 222 Occ=0.000000D+00 E= 1.992877D+00
MO Center= 8.0D-01, 1.0D+00, 5.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -11.631972 5 C s 97 10.679890 4 C s
68 -7.189059 3 C s 99 -5.277849 4 C py
155 5.239076 6 C s 213 4.873955 8 C s
143 -4.730370 5 C dyy 127 4.185550 5 C px
113 4.061681 4 C dxz 70 3.696806 3 C py
Vector 223 Occ=0.000000D+00 E= 2.038052D+00
MO Center= -1.4D+00, 1.3D+00, -8.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.314387 4 C s 126 -2.183841 5 C s
26 -1.421587 1 C dxz 217 -1.426243 8 C s
68 -1.402619 3 C s 113 1.343440 4 C dxz
170 1.293664 6 C dxy 24 1.054810 1 C dxx
72 1.055881 3 C s 141 1.044426 5 C dxy
Vector 224 Occ=0.000000D+00 E= 2.094537D+00
MO Center= -5.3D-01, 3.7D-01, -3.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.497984 3 C s 97 9.410764 4 C s
217 -9.254610 8 C s 184 -9.091875 7 C s
126 -8.519504 5 C s 155 7.750649 6 C s
214 6.137666 8 C px 188 -5.993883 7 C s
70 5.079548 3 C py 43 -4.896934 2 O s
Vector 225 Occ=0.000000D+00 E= 2.155489D+00
MO Center= 1.6D+00, -1.1D+00, 8.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 -5.528956 15 H s 122 5.453650 5 C s
140 4.874634 5 C dxx 142 4.750374 5 C dxz
114 -4.219004 4 C dyy 172 -4.122156 6 C dyy
159 4.046725 6 C s 93 -3.701884 4 C s
330 3.416458 14 H s 169 -3.343428 6 C dxx
Vector 226 Occ=0.000000D+00 E= 2.201492D+00
MO Center= -2.3D-01, 1.3D-01, -2.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 -3.618149 15 H s 39 3.516944 2 O s
114 -3.077945 4 C dyy 140 2.768425 5 C dxx
330 2.770982 14 H s 201 -2.694992 7 C dyy
10 -2.623514 1 C s 142 2.592038 5 C dxz
227 2.538824 8 C dxx 350 2.522948 16 H s
Vector 227 Occ=0.000000D+00 E= 2.220983D+00
MO Center= -9.1D-01, 2.8D-01, -5.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.973515 2 O s 229 2.288889 8 C dxz
72 1.971514 3 C s 86 1.925104 3 C dyz
201 -1.882359 7 C dyy 350 1.852225 16 H s
232 1.749768 8 C dzz 14 -1.433578 1 C s
231 1.415431 8 C dyz 180 -1.381152 7 C s
Vector 228 Occ=0.000000D+00 E= 2.231072D+00
MO Center= 1.1D+00, -8.8D-01, 6.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.626434 3 C s 39 4.011170 2 O s
217 -3.983352 8 C s 201 -2.685268 7 C dyy
114 2.522581 4 C dyy 188 -2.422019 7 C s
126 2.391434 5 C s 93 2.369083 4 C s
180 -2.369055 7 C s 330 -2.297679 14 H s
Vector 229 Occ=0.000000D+00 E= 2.247656D+00
MO Center= 7.2D-02, 3.7D-01, 3.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 6.237835 4 C dyy 330 -6.199472 14 H s
340 4.034794 15 H s 72 3.897834 3 C s
93 3.905622 4 C s 155 3.318252 6 C s
142 -3.216937 5 C dxz 140 -2.882504 5 C dxx
83 2.752155 3 C dxy 39 2.544901 2 O s
Vector 230 Occ=0.000000D+00 E= 2.254153D+00
MO Center= 2.1D+00, -1.7D+00, 1.2D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.339178 3 C s 101 3.278694 4 C s
213 3.046976 8 C s 159 -2.895787 6 C s
132 -2.811661 5 C py 130 -2.520330 5 C s
184 -2.478160 7 C s 102 2.336571 4 C px
128 -2.148349 5 C py 330 -1.935405 14 H s
Vector 231 Occ=0.000000D+00 E= 2.328117D+00
MO Center= 2.1D+00, -1.9D+00, 1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.269018 7 C s 213 -5.455375 8 C s
156 4.371725 6 C px 159 -4.170635 6 C s
217 3.490985 8 C s 158 3.326820 6 C pz
70 -3.150732 3 C py 128 2.928668 5 C py
155 -2.758579 6 C s 72 -2.695522 3 C s
Vector 232 Occ=0.000000D+00 E= 2.373553D+00
MO Center= 1.9D+00, -1.7D+00, 1.1D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.646756 5 C s 184 -3.732206 7 C s
213 2.632130 8 C s 97 -2.368145 4 C s
157 -2.346604 6 C py 39 -2.252247 2 O s
293 -1.573814 10 S dxx 277 1.462135 10 S px
214 1.246491 8 C px 172 1.161060 6 C dyy
Vector 233 Occ=0.000000D+00 E= 2.382769D+00
MO Center= -1.3D-01, 4.4D-01, -9.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.687080 2 O s 159 5.022666 6 C s
230 3.212379 8 C dyy 350 -3.113699 16 H s
85 -3.087131 3 C dyy 122 -3.087422 5 C s
93 2.922452 4 C s 201 2.880590 7 C dyy
103 2.770398 4 C py 83 -2.538882 3 C dxy
Vector 234 Occ=0.000000D+00 E= 2.426968D+00
MO Center= -6.4D-01, -5.3D-02, -3.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.676446 3 C dxy 39 3.994040 2 O s
159 3.382948 6 C s 230 -3.126405 8 C dyy
86 2.997381 3 C dyz 201 -2.897853 7 C dyy
229 2.883657 8 C dxz 200 2.859844 7 C dxz
217 -2.822905 8 C s 350 2.797730 16 H s
Vector 235 Occ=0.000000D+00 E= 2.539141D+00
MO Center= -1.6D-01, 3.6D-01, -1.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.299649 2 O s 72 3.555816 3 C s
70 -3.487373 3 C py 41 -3.061474 2 O py
242 -3.003515 9 O s 64 -2.798773 3 C s
155 2.612174 6 C s 82 -2.505916 3 C dxx
350 -2.485338 16 H s 84 -2.389508 3 C dxz
Vector 236 Occ=0.000000D+00 E= 2.581315D+00
MO Center= -4.6D-01, 4.8D-01, -3.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.251484 4 C s 155 5.818771 6 C s
126 -5.260333 5 C s 330 5.168467 14 H s
83 -4.947148 3 C dxy 114 -4.719243 4 C dyy
184 -4.670439 7 C s 340 -4.561917 15 H s
68 -4.484039 3 C s 213 4.229590 8 C s
Vector 237 Occ=0.000000D+00 E= 2.599438D+00
MO Center= -2.0D+00, 1.4D+00, -1.1D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.113524 3 C s 97 -3.563854 4 C s
68 3.461108 3 C s 101 2.970817 4 C s
217 -2.866607 8 C s 114 2.779813 4 C dyy
184 2.785508 7 C s 330 -2.788221 14 H s
213 -2.756913 8 C s 70 -2.681989 3 C py
Vector 238 Occ=0.000000D+00 E= 2.640024D+00
MO Center= -3.4D-02, 8.6D-02, 3.3D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 2.338381 10 S s 72 1.922733 3 C s
160 -1.840571 6 C px 228 -1.827153 8 C dxy
217 -1.596101 8 C s 161 1.465034 6 C py
231 -1.285597 8 C dyz 83 -1.167321 3 C dxy
39 -1.096102 2 O s 188 -1.066871 7 C s
Vector 239 Occ=0.000000D+00 E= 2.645180D+00
MO Center= -1.3D+00, -5.8D-01, -7.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.288710 9 O s 214 4.742400 8 C px
217 4.087437 8 C s 184 -3.991425 7 C s
72 -3.097187 3 C s 229 -3.061223 8 C dxz
216 2.981909 8 C pz 227 -2.922978 8 C dxx
243 2.834871 9 O px 209 -2.749877 8 C s
Vector 240 Occ=0.000000D+00 E= 2.675323D+00
MO Center= -6.1D-01, -6.8D-01, -2.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.962159 9 O s 68 -7.615307 3 C s
214 5.514214 8 C px 97 4.999284 4 C s
228 -4.896822 8 C dxy 83 -4.512549 3 C dxy
155 4.330092 6 C s 159 -4.058948 6 C s
243 3.966965 9 O px 39 -3.796578 2 O s
Vector 241 Occ=0.000000D+00 E= 2.679223D+00
MO Center= 5.4D-01, -1.2D+00, 8.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.121455 3 C dxy 228 3.960190 8 C dxy
184 3.246146 7 C s 360 3.092459 17 H s
267 -2.988002 10 S s 72 2.931123 3 C s
242 -2.924053 9 O s 39 2.693234 2 O s
156 2.591059 6 C px 86 2.486395 3 C dyz
Vector 242 Occ=0.000000D+00 E= 2.836940D+00
MO Center= 8.0D-01, 3.7D-01, 5.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 1.706490 10 S s 14 -1.276543 1 C s
360 -1.279994 17 H s 157 -1.239269 6 C py
161 1.229631 6 C py 156 -1.160708 6 C px
96 1.043674 4 C pz 162 -0.995742 6 C pz
154 -0.967719 6 C pz 128 -0.939926 5 C py
Vector 243 Occ=0.000000D+00 E= 2.856941D+00
MO Center= 8.8D-01, 1.0D-01, 5.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 1.470442 10 S s 125 -1.210676 5 C pz
155 -0.901557 6 C s 340 0.884728 15 H s
170 -0.835994 6 C dxy 121 0.829555 5 C pz
183 0.775121 7 C pz 126 0.726362 5 C s
123 0.681898 5 C px 140 -0.608307 5 C dxx
Vector 244 Occ=0.000000D+00 E= 2.880922D+00
MO Center= -6.2D-01, 5.7D-01, -3.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.696689 8 C s 300 2.535012 11 H s
72 -2.330645 3 C s 69 2.092864 3 C px
283 -1.900647 10 S s 188 1.774804 7 C s
12 -1.638331 1 C py 97 -1.605207 4 C s
214 -1.499675 8 C px 10 1.463194 1 C s
Vector 245 Occ=0.000000D+00 E= 2.888885D+00
MO Center= -1.0D+00, 1.5D+00, -5.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.796106 3 C s 217 -4.060306 8 C s
300 -3.929515 11 H s 188 -2.583853 7 C s
12 2.339963 1 C py 283 2.264001 10 S s
160 -2.238554 6 C px 330 -2.159801 14 H s
6 2.097208 1 C s 130 -2.018905 5 C s
Vector 246 Occ=0.000000D+00 E= 2.901667D+00
MO Center= -4.6D-01, -1.2D-01, -2.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 1.364124 10 S s 212 1.270946 8 C pz
340 -1.173570 15 H s 213 -1.018598 8 C s
68 1.005655 3 C s 160 -0.879951 6 C px
208 -0.875001 8 C pz 210 -0.872354 8 C px
156 -0.847970 6 C px 161 0.831527 6 C py
Vector 247 Occ=0.000000D+00 E= 2.932569D+00
MO Center= -8.6D-01, 1.9D+00, -4.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.282003 3 C s 97 4.608818 4 C s
330 4.325602 14 H s 300 -4.156016 11 H s
43 -3.976673 2 O s 99 -3.503342 4 C py
70 3.439204 3 C py 69 -3.246592 3 C px
39 -2.955932 2 O s 101 2.728134 4 C s
Vector 248 Occ=0.000000D+00 E= 3.006876D+00
MO Center= -1.2D-01, 1.5D-01, -3.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.218082 7 C s 217 -5.136923 8 C s
72 4.835698 3 C s 159 4.445775 6 C s
186 2.864988 7 C py 350 2.818750 16 H s
340 -2.556512 15 H s 213 -2.539062 8 C s
126 -2.517327 5 C s 215 -2.481253 8 C py
Vector 249 Occ=0.000000D+00 E= 3.025874D+00
MO Center= 1.4D-01, -1.9D-01, 7.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.095472 7 C s 186 4.999942 7 C py
213 -4.705089 8 C s 214 -3.909668 8 C px
68 3.874557 3 C s 155 -3.820163 6 C s
350 3.786167 16 H s 39 3.508489 2 O s
216 -2.593830 8 C pz 180 -2.439870 7 C s
Vector 250 Occ=0.000000D+00 E= 3.070779D+00
MO Center= -1.1D+00, 1.1D+00, -5.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.429899 3 C s 97 -5.479040 4 C s
39 4.171352 2 O s 99 3.849081 4 C py
10 3.722202 1 C s 217 -3.661703 8 C s
72 3.317551 3 C s 159 3.176741 6 C s
70 -2.913187 3 C py 69 2.761775 3 C px
Vector 251 Occ=0.000000D+00 E= 3.087878D+00
MO Center= -5.3D-01, 8.0D-01, -2.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.491238 3 C s 39 4.969009 2 O s
72 4.838674 3 C s 97 -4.609227 4 C s
217 -3.967320 8 C s 43 -3.289323 2 O s
10 2.879672 1 C s 99 2.672950 4 C py
126 2.500634 5 C s 188 -2.391359 7 C s
Vector 252 Occ=0.000000D+00 E= 3.128956D+00
MO Center= 4.5D-02, 2.5D-01, 1.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.808105 2 O s 320 1.472929 13 H s
184 1.416898 7 C s 10 -1.329205 1 C s
72 -1.243669 3 C s 14 0.769707 1 C s
67 -0.725482 3 C pz 68 -0.717879 3 C s
186 0.701708 7 C py 102 -0.689444 4 C px
Vector 253 Occ=0.000000D+00 E= 3.136199D+00
MO Center= -1.1D+00, 8.0D-01, -6.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.131611 2 O s 10 -4.312934 1 C s
72 -3.721434 3 C s 242 3.593529 9 O s
310 3.468700 12 H s 320 3.415966 13 H s
246 -2.047222 9 O s 14 1.985000 1 C s
217 1.869558 8 C s 101 -1.769349 4 C s
Vector 254 Occ=0.000000D+00 E= 3.138947D+00
MO Center= 1.4D-02, 4.6D-01, 5.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.857216 7 C s 242 -1.720089 9 O s
213 -1.631010 8 C s 97 -1.422165 4 C s
155 -1.340432 6 C s 217 -1.235871 8 C s
214 -1.118126 8 C px 39 1.076373 2 O s
126 1.061911 5 C s 283 0.953114 10 S s
Vector 255 Occ=0.000000D+00 E= 3.160756D+00
MO Center= -1.5D+00, 9.9D-01, -9.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.378712 7 C s 213 -5.800766 8 C s
242 -5.183381 9 O s 126 4.964189 5 C s
155 -4.642173 6 C s 97 -4.584972 4 C s
72 3.393832 3 C s 186 3.378594 7 C py
214 -3.004604 8 C px 156 2.240260 6 C px
Vector 256 Occ=0.000000D+00 E= 3.169031D+00
MO Center= -2.1D+00, 1.5D+00, -1.2D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.703134 7 C s 242 -1.917310 9 O s
320 1.730450 13 H s 310 -1.631866 12 H s
213 -1.552796 8 C s 126 1.426929 5 C s
155 -1.384489 6 C s 97 -1.176047 4 C s
283 -1.064671 10 S s 214 -1.058181 8 C px
Vector 257 Occ=0.000000D+00 E= 3.215554D+00
MO Center= -1.1D-01, 1.4D-01, -4.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.406092 5 C s 97 -6.529173 4 C s
68 3.750305 3 C s 99 3.636159 4 C py
184 3.575470 7 C s 72 3.129575 3 C s
127 -3.065761 5 C px 330 -2.785396 14 H s
122 -2.603760 5 C s 93 2.449318 4 C s
Vector 258 Occ=0.000000D+00 E= 3.263963D+00
MO Center= -1.4D+00, 5.7D-01, -7.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.402184 9 O s 213 3.842986 8 C s
320 -2.793801 13 H s 310 -2.735632 12 H s
39 -2.343194 2 O s 214 2.222517 8 C px
6 2.052267 1 C s 70 1.987583 3 C py
340 1.954011 15 H s 14 -1.857730 1 C s
Vector 259 Occ=0.000000D+00 E= 3.297003D+00
MO Center= -4.1D-01, 5.2D-01, -2.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.529884 8 C s 184 -3.379972 7 C s
242 3.396614 9 O s 155 3.275613 6 C s
126 -2.722661 5 C s 186 -2.051613 7 C py
214 1.554350 8 C px 216 1.392228 8 C pz
157 1.309010 6 C py 159 -1.221440 6 C s
Vector 260 Occ=0.000000D+00 E= 3.304292D+00
MO Center= 1.8D-01, 3.1D-01, 1.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.206776 6 C s 242 4.928386 9 O s
184 -4.195447 7 C s 186 -2.875052 7 C py
68 -2.749327 3 C s 213 2.384940 8 C s
39 2.257687 2 O s 214 2.085648 8 C px
156 -1.633007 6 C px 14 1.540392 1 C s
Vector 261 Occ=0.000000D+00 E= 3.323922D+00
MO Center= 3.9D-01, 3.1D-01, 2.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.002443 6 C s 126 3.917048 5 C s
217 -3.645344 8 C s 72 3.285310 3 C s
155 -3.289473 6 C s 213 -3.152190 8 C s
74 -2.312590 3 C py 330 -2.308938 14 H s
68 2.158903 3 C s 141 -2.067708 5 C dxy
Vector 262 Occ=0.000000D+00 E= 3.332181D+00
MO Center= -4.1D-01, 5.1D-01, -2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.415293 3 C s 217 -5.243559 8 C s
159 4.682447 6 C s 97 -3.348212 4 C s
74 -2.961603 3 C py 242 2.924713 9 O s
188 -2.563886 7 C s 213 -2.251844 8 C s
126 1.763532 5 C s 93 1.454841 4 C s
Vector 263 Occ=0.000000D+00 E= 3.335755D+00
MO Center= -9.1D-02, 7.2D-02, -4.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.546333 3 C s 217 -4.458348 8 C s
159 3.234896 6 C s 155 -3.207787 6 C s
188 -2.279437 7 C s 97 -2.221751 4 C s
74 -1.811675 3 C py 340 1.350821 15 H s
184 1.262891 7 C s 219 -1.245235 8 C py
Vector 264 Occ=0.000000D+00 E= 3.344938D+00
MO Center= 2.6D-02, -1.5D-02, 3.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.526128 6 C s 68 -7.185609 3 C s
97 5.885853 4 C s 242 4.837119 9 O s
217 3.609274 8 C s 72 -3.547741 3 C s
184 -3.002507 7 C s 10 -2.777932 1 C s
127 2.448143 5 C px 213 -2.402635 8 C s
Vector 265 Occ=0.000000D+00 E= 3.368647D+00
MO Center= -2.0D-01, 4.0D-01, -8.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.264580 4 C s 184 -3.805230 7 C s
242 2.996453 9 O s 10 -2.551896 1 C s
69 -1.988765 3 C px 213 1.793550 8 C s
246 -1.675210 9 O s 127 1.622287 5 C px
217 1.582363 8 C s 340 -1.582335 15 H s
Vector 266 Occ=0.000000D+00 E= 3.395901D+00
MO Center= 1.5D-01, 1.9D-02, 1.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.156258 7 C s 97 -1.915238 4 C s
39 1.180800 2 O s 69 1.018298 3 C px
214 -0.929742 8 C px 242 -0.857279 9 O s
200 0.845608 7 C dxz 156 0.837183 6 C px
127 -0.811823 5 C px 283 -0.748732 10 S s
Vector 267 Occ=0.000000D+00 E= 3.400741D+00
MO Center= -7.9D-02, 8.7D-01, -1.8D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.141507 4 C s 213 -3.187372 8 C s
159 2.855897 6 C s 217 -2.345844 8 C s
350 2.159440 16 H s 39 -2.063406 2 O s
10 2.014479 1 C s 215 -1.970121 8 C py
132 1.749167 5 C py 99 -1.721071 4 C py
Vector 268 Occ=0.000000D+00 E= 3.417122D+00
MO Center= -4.8D-01, 2.5D-01, -3.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.010508 4 C s 184 -2.705368 7 C s
68 -2.120521 3 C s 213 1.590947 8 C s
126 -1.437867 5 C s 155 1.439852 6 C s
242 1.369956 9 O s 69 -1.332737 3 C px
71 -1.196231 3 C pz 214 1.198128 8 C px
Vector 269 Occ=0.000000D+00 E= 3.420579D+00
MO Center= -1.1D-01, 1.3D-01, -4.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.414894 7 C s 213 -6.945578 8 C s
242 -6.781361 9 O s 97 -6.321369 4 C s
155 -5.949807 6 C s 214 -5.794168 8 C px
186 5.715649 7 C py 68 4.524889 3 C s
216 -3.791629 8 C pz 159 -2.775590 6 C s
Vector 270 Occ=0.000000D+00 E= 3.424821D+00
MO Center= -4.8D-01, 1.0D+00, -2.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.783315 7 C s 97 -1.104655 4 C s
283 -1.039737 10 S s 28 0.980470 1 C dyz
161 -0.896956 6 C py 126 -0.844264 5 C s
320 -0.831298 13 H s 242 -0.816533 9 O s
186 0.786748 7 C py 214 -0.750502 8 C px
Vector 271 Occ=0.000000D+00 E= 3.471514D+00
MO Center= 2.2D-01, 6.5D-02, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.670344 5 C s 97 -4.293601 4 C s
213 -3.106311 8 C s 39 2.890204 2 O s
159 -2.529282 6 C s 214 -2.238392 8 C px
155 -2.218101 6 C s 242 -2.014119 9 O s
70 -2.002478 3 C py 14 1.884968 1 C s
Vector 272 Occ=0.000000D+00 E= 3.493594D+00
MO Center= -1.3D+00, 1.1D+00, -7.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -10.348362 8 C s 126 9.460393 5 C s
155 -7.280158 6 C s 39 7.189338 2 O s
68 7.054372 3 C s 97 -6.919803 4 C s
184 6.912939 7 C s 242 -5.519218 9 O s
99 5.100778 4 C py 70 -4.699556 3 C py
Vector 273 Occ=0.000000D+00 E= 3.533140D+00
MO Center= -1.2D+00, 7.3D-01, -6.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.535723 8 C s 39 6.272761 2 O s
159 3.715201 6 C s 217 -3.271375 8 C s
10 -3.044666 1 C s 126 -2.903935 5 C s
350 -2.658003 16 H s 155 2.545534 6 C s
14 -2.342214 1 C s 72 2.135987 3 C s
Vector 274 Occ=0.000000D+00 E= 3.543644D+00
MO Center= -1.5D-01, 1.5D-01, -5.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.410944 6 C s 70 5.147488 3 C py
43 -3.264950 2 O s 74 2.997123 3 C py
39 -2.980722 2 O s 99 -2.825305 4 C py
217 2.838214 8 C s 242 2.636071 9 O s
214 2.589606 8 C px 157 -2.545249 6 C py
Vector 275 Occ=0.000000D+00 E= 3.551918D+00
MO Center= -1.2D+00, 8.4D-01, -6.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 2.530091 13 H s 159 2.500390 6 C s
9 2.176922 1 C pz 310 -2.039823 12 H s
39 1.690482 2 O s 28 -1.436718 1 C dyz
13 1.415849 1 C pz 213 1.359736 8 C s
217 -1.327211 8 C s 74 -1.216942 3 C py
Vector 276 Occ=0.000000D+00 E= 3.559049D+00
MO Center= -7.9D-01, 8.4D-01, -4.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 2.264442 13 H s 310 -2.216659 12 H s
9 2.069051 1 C pz 13 1.630028 1 C pz
28 -1.394592 1 C dyz 126 -1.222571 5 C s
155 1.187473 6 C s 7 -0.964012 1 C px
328 0.866332 13 H pz 25 0.857815 1 C dxy
Vector 277 Occ=0.000000D+00 E= 3.564158D+00
MO Center= 1.1D-02, 2.8D-01, 3.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.128568 8 C dxy 310 -1.019522 12 H s
155 -0.971997 6 C s 70 0.939473 3 C py
68 0.932588 3 C s 97 -0.830031 4 C s
138 0.795768 5 C dyz 83 0.777545 3 C dxy
225 0.759744 8 C dyz 231 -0.763245 8 C dyz
Vector 278 Occ=0.000000D+00 E= 3.591187D+00
MO Center= 8.6D-02, 3.6D-01, 9.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -15.384376 4 C s 68 14.958521 3 C s
126 11.936259 5 C s 155 -10.411083 6 C s
184 7.805850 7 C s 213 -6.246342 8 C s
99 6.056220 4 C py 69 4.942226 3 C px
214 -4.563759 8 C px 127 -4.507929 5 C px
Vector 279 Occ=0.000000D+00 E= 3.607628D+00
MO Center= 2.2D-01, 1.2D-01, 1.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.863514 3 C s 97 -5.122855 4 C s
126 3.639493 5 C s 213 -3.655332 8 C s
155 -3.314350 6 C s 184 2.746932 7 C s
186 2.124025 7 C py 99 1.667289 4 C py
127 -1.589164 5 C px 10 1.575321 1 C s
Vector 280 Occ=0.000000D+00 E= 3.614777D+00
MO Center= -8.3D-02, 2.5D-01, -2.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.170174 6 C s 72 4.637386 3 C s
184 -4.542117 7 C s 126 -4.340459 5 C s
217 -3.625822 8 C s 10 2.315940 1 C s
188 -2.267771 7 C s 127 1.974965 5 C px
160 -1.848315 6 C px 68 1.769406 3 C s
Vector 281 Occ=0.000000D+00 E= 3.624845D+00
MO Center= -1.1D-01, 4.7D-01, -2.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.914104 5 C s 155 -2.682853 6 C s
283 1.865061 10 S s 159 -1.818664 6 C s
157 -1.520373 6 C py 128 -1.395944 5 C py
74 1.288079 3 C py 86 -1.257350 3 C dyz
202 1.129652 7 C dyz 340 -1.130572 15 H s
Vector 282 Occ=0.000000D+00 E= 3.631275D+00
MO Center= -2.3D-02, 5.0D-01, 2.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -12.427880 6 C s 126 12.047432 5 C s
184 6.521841 7 C s 97 -6.368572 4 C s
68 6.047627 3 C s 213 -5.470026 8 C s
157 -4.514285 6 C py 99 4.112518 4 C py
186 3.723288 7 C py 72 -3.693923 3 C s
Vector 283 Occ=0.000000D+00 E= 3.677333D+00
MO Center= -1.5D-01, 6.4D-01, -5.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.999515 8 C s 68 -5.520523 3 C s
184 -5.337933 7 C s 340 -4.191146 15 H s
330 4.040670 14 H s 39 -3.916011 2 O s
217 -3.625669 8 C s 155 3.597592 6 C s
70 3.127731 3 C py 10 2.988186 1 C s
Vector 284 Occ=0.000000D+00 E= 3.701764D+00
MO Center= -5.7D-01, 5.7D-01, -2.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.085939 2 O s 72 3.991953 3 C s
70 -2.769335 3 C py 217 -2.676829 8 C s
184 2.577962 7 C s 242 -2.495243 9 O s
68 2.442244 3 C s 126 2.439343 5 C s
213 -2.448470 8 C s 155 -2.381208 6 C s
Vector 285 Occ=0.000000D+00 E= 3.710340D+00
MO Center= -8.6D-01, 7.8D-01, -4.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.562074 3 C s 213 -6.590935 8 C s
126 5.932395 5 C s 155 -5.862900 6 C s
184 5.662412 7 C s 72 5.569498 3 C s
39 5.206533 2 O s 97 -4.930587 4 C s
70 -3.684326 3 C py 242 -3.640618 9 O s
Vector 286 Occ=0.000000D+00 E= 3.748676D+00
MO Center= -2.1D-01, 2.5D-01, -5.0D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -7.564558 8 C s 126 6.985530 5 C s
68 5.905159 3 C s 97 -5.683668 4 C s
155 -5.695394 6 C s 70 -5.571896 3 C py
217 -4.544872 8 C s 184 4.419053 7 C s
39 3.944626 2 O s 215 -3.689921 8 C py
Vector 287 Occ=0.000000D+00 E= 3.766183D+00
MO Center= 3.7D-01, 1.2D-02, 3.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.034878 8 C s 283 -1.953720 10 S s
161 -1.750775 6 C py 184 -1.573938 7 C s
160 1.545843 6 C px 217 1.506074 8 C s
267 -1.451694 10 S s 68 -1.363184 3 C s
155 1.260305 6 C s 159 -1.261839 6 C s
Vector 288 Occ=0.000000D+00 E= 3.771281D+00
MO Center= 1.1D+00, -1.6D+00, 1.3D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.637424 8 C s 159 6.274344 6 C s
184 5.070559 7 C s 217 -4.640530 8 C s
68 4.178380 3 C s 97 -4.064316 4 C s
155 -3.585772 6 C s 126 2.922132 5 C s
101 -2.841632 4 C s 132 2.421749 5 C py
Vector 289 Occ=0.000000D+00 E= 3.789560D+00
MO Center= 7.8D-01, -1.3D+00, 9.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.123964 10 S s 68 4.326966 3 C s
266 3.343164 10 S s 213 -3.186801 8 C s
184 3.022056 7 C s 160 -2.608045 6 C px
159 -2.457848 6 C s 214 -1.959045 8 C px
161 1.921252 6 C py 97 -1.873912 4 C s
Vector 290 Occ=0.000000D+00 E= 3.808068D+00
MO Center= 7.7D-01, -8.6D-01, 7.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -3.535466 8 C s 184 3.282770 7 C s
155 -2.813187 6 C s 217 -2.657793 8 C s
14 2.381124 1 C s 122 -2.380335 5 C s
143 -2.247243 5 C dyy 98 2.232093 4 C px
156 2.165075 6 C px 112 -2.050506 4 C dxy
Vector 291 Occ=0.000000D+00 E= 3.831006D+00
MO Center= -2.2D+00, 1.4D+00, -1.2D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.455888 3 C s 215 -2.179364 8 C py
70 -2.015497 3 C py 10 -1.830163 1 C s
185 1.307901 7 C px 213 -1.279760 8 C s
39 1.269225 2 O s 199 1.193183 7 C dxy
14 -1.096489 1 C s 159 1.089397 6 C s
Vector 292 Occ=0.000000D+00 E= 3.836925D+00
MO Center= -7.7D-01, 9.0D-01, -2.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.527792 3 C s 213 -7.062904 8 C s
155 -4.852743 6 C s 97 -4.776008 4 C s
184 4.698653 7 C s 70 -4.668616 3 C py
126 4.089944 5 C s 215 -3.985570 8 C py
214 -3.405913 8 C px 242 -3.147337 9 O s
Vector 293 Occ=0.000000D+00 E= 3.845950D+00
MO Center= -7.1D-01, 4.1D-02, -2.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.282478 7 C s 126 4.761788 5 C s
155 -4.723213 6 C s 213 -4.325076 8 C s
97 -4.198942 4 C s 72 -3.150106 3 C s
214 -2.956708 8 C px 68 2.852076 3 C s
157 -2.625270 6 C py 10 2.509928 1 C s
Vector 294 Occ=0.000000D+00 E= 3.889937D+00
MO Center= 5.0D-01, -9.1D-01, 7.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.497622 5 C s 155 -4.613500 6 C s
97 -3.769268 4 C s 242 2.593652 9 O s
127 -2.370483 5 C px 68 2.328346 3 C s
266 2.238860 10 S s 170 2.185879 6 C dxy
267 1.839806 10 S s 213 -1.823114 8 C s
Vector 295 Occ=0.000000D+00 E= 3.950786D+00
MO Center= -2.3D+00, 1.3D+00, -1.2D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.139596 3 C s 217 -2.540563 8 C s
68 -2.186852 3 C s 188 -1.708527 7 C s
184 -1.357454 7 C s 155 1.340669 6 C s
141 -1.174615 5 C dxy 213 1.175295 8 C s
101 1.146136 4 C s 112 1.134536 4 C dxy
Vector 296 Occ=0.000000D+00 E= 3.952847D+00
MO Center= -7.5D-01, 8.9D-01, -5.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.317409 3 C s 155 6.866450 6 C s
68 -6.183743 3 C s 213 6.084749 8 C s
184 -5.177520 7 C s 126 -4.520170 5 C s
217 -4.138801 8 C s 97 4.092099 4 C s
101 3.232545 4 C s 141 -3.178501 5 C dxy
Vector 297 Occ=0.000000D+00 E= 3.969941D+00
MO Center= -8.5D-03, 3.9D-01, 1.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.403798 3 C s 213 -12.258642 8 C s
155 -11.828018 6 C s 184 10.426956 7 C s
126 8.994098 5 C s 97 -8.235634 4 C s
70 -5.152753 3 C py 215 -4.327140 8 C py
83 -4.016365 3 C dxy 99 3.875517 4 C py
Vector 298 Occ=0.000000D+00 E= 3.982562D+00
MO Center= 8.6D-01, 1.4D+00, 6.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -1.399694 6 C s 68 1.295077 3 C s
184 1.222364 7 C s 217 1.064581 8 C s
160 1.037195 6 C px 97 -0.941065 4 C s
213 -0.937844 8 C s 126 0.871396 5 C s
283 -0.868065 10 S s 72 -0.783772 3 C s
Vector 299 Occ=0.000000D+00 E= 4.011615D+00
MO Center= 2.3D-01, -1.4D+00, 6.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.330077 3 C s 213 -4.130321 8 C s
155 -3.977561 6 C s 184 3.277501 7 C s
126 3.029773 5 C s 97 -2.470102 4 C s
70 -1.824439 3 C py 214 -1.445935 8 C px
99 1.383502 4 C py 186 1.387225 7 C py
Vector 300 Occ=0.000000D+00 E= 4.029311D+00
MO Center= 1.2D+00, 1.1D+00, 8.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.557048 3 C s 184 1.453282 7 C s
155 -1.409941 6 C s 97 -1.262271 4 C s
160 0.936414 6 C px 213 -0.846059 8 C s
126 0.837939 5 C s 217 0.764777 8 C s
283 -0.761545 10 S s 345 0.680775 15 H pz
Vector 301 Occ=0.000000D+00 E= 4.045829D+00
MO Center= -6.9D-01, 9.3D-01, -3.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.320977 3 C s 97 -3.348692 4 C s
155 -3.194784 6 C s 72 2.484884 3 C s
184 2.464238 7 C s 64 -2.438534 3 C s
180 -2.182942 7 C s 330 -2.094889 14 H s
151 2.048872 6 C s 126 2.033682 5 C s
Vector 302 Occ=0.000000D+00 E= 4.072612D+00
MO Center= -3.1D-01, 5.0D-01, -1.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.735152 4 C s 184 -8.428740 7 C s
155 6.245904 6 C s 126 -5.603965 5 C s
68 -4.732969 3 C s 213 4.684008 8 C s
114 -4.272260 4 C dyy 330 4.191413 14 H s
340 -3.301329 15 H s 93 -3.191131 4 C s
Vector 303 Occ=0.000000D+00 E= 4.107911D+00
MO Center= -1.7D+00, 1.1D+00, -9.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.243611 6 C s 184 2.901259 7 C s
155 -2.845598 6 C s 126 2.641969 5 C s
201 -1.969244 7 C dyy 180 -1.936735 7 C s
350 1.920884 16 H s 217 -1.782350 8 C s
74 -1.547103 3 C py 213 -1.490636 8 C s
Vector 304 Occ=0.000000D+00 E= 4.113242D+00
MO Center= -9.9D-01, 8.8D-01, -5.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.608764 5 C s 97 -6.933035 4 C s
155 -6.093799 6 C s 184 4.717816 7 C s
213 -3.698802 8 C s 68 3.448800 3 C s
159 3.453140 6 C s 122 -2.763829 5 C s
217 -2.434974 8 C s 99 2.211215 4 C py
Vector 305 Occ=0.000000D+00 E= 4.129158D+00
MO Center= -4.8D-01, 5.1D-01, -2.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.434694 5 C s 97 -5.215121 4 C s
155 -3.801238 6 C s 340 3.752446 15 H s
122 -3.674705 5 C s 68 3.369348 3 C s
350 -3.325335 16 H s 201 2.892559 7 C dyy
140 -2.802247 5 C dxx 213 -2.468439 8 C s
Vector 306 Occ=0.000000D+00 E= 4.146361D+00
MO Center= -1.8D-01, 3.3D-01, 2.2D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.203761 6 C s 217 -5.089827 8 C s
184 3.904937 7 C s 155 -3.739970 6 C s
72 3.255194 3 C s 242 -3.227755 9 O s
39 2.780880 2 O s 74 -2.643570 3 C py
84 -2.327870 3 C dxz 188 -2.317776 7 C s
Vector 307 Occ=0.000000D+00 E= 4.161646D+00
MO Center= -1.8D+00, 1.0D+00, -1.0D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -4.833778 8 C s 159 4.613775 6 C s
97 -3.932134 4 C s 126 3.415194 5 C s
72 3.282486 3 C s 188 -2.471718 7 C s
39 2.273294 2 O s 155 -2.144940 6 C s
330 -2.123696 14 H s 74 -2.073043 3 C py
Vector 308 Occ=0.000000D+00 E= 4.183987D+00
MO Center= 1.1D+00, -1.7D-01, 9.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -3.867521 7 C s 97 3.832453 4 C s
68 -3.252163 3 C s 266 -2.954745 10 S s
267 -2.748735 10 S s 213 2.549174 8 C s
128 -2.530995 5 C py 161 -2.309570 6 C py
157 -2.233304 6 C py 340 2.221557 15 H s
Vector 309 Occ=0.000000D+00 E= 4.213862D+00
MO Center= 6.0D-01, -3.1D-01, 5.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -7.766968 6 C s 126 7.570211 5 C s
184 6.806784 7 C s 97 -6.529616 4 C s
213 -5.918017 8 C s 68 4.870137 3 C s
93 4.798361 4 C s 180 -4.710505 7 C s
122 -4.546421 5 C s 151 4.334855 6 C s
Vector 310 Occ=0.000000D+00 E= 4.246711D+00
MO Center= -2.5D-01, -1.6D-01, -1.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.891383 6 C s 217 4.149979 8 C s
159 -3.808136 6 C s 39 3.405021 2 O s
213 -2.791295 8 C s 184 -2.705287 7 C s
185 -2.562432 7 C px 340 -2.562922 15 H s
70 -2.547080 3 C py 72 -2.383733 3 C s
Vector 311 Occ=0.000000D+00 E= 4.286953D+00
MO Center= -1.7D+00, 1.1D+00, -9.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.345286 1 C s 155 3.818208 6 C s
39 -3.396396 2 O s 43 -3.127729 2 O s
72 3.143272 3 C s 14 2.752392 1 C s
126 -2.206695 5 C s 70 2.100585 3 C py
215 2.104920 8 C py 101 1.869498 4 C s
Vector 312 Occ=0.000000D+00 E= 4.320747D+00
MO Center= -2.1D-02, 1.8D-01, 9.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.409968 3 C s 217 -6.190951 8 C s
97 5.946627 4 C s 68 -5.480856 3 C s
155 -3.335636 6 C s 188 -3.335762 7 C s
10 3.064021 1 C s 93 -3.068804 4 C s
160 -3.051243 6 C px 340 -2.920240 15 H s
Vector 313 Occ=0.000000D+00 E= 4.347042D+00
MO Center= 9.2D-01, 1.1D+00, 6.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -5.832577 5 C py 98 5.695590 4 C px
70 4.925439 3 C py 184 -4.939731 7 C s
100 3.640933 4 C pz 157 -3.560832 6 C py
156 -3.390214 6 C px 72 -3.075580 3 C s
213 3.079693 8 C s 99 -2.999578 4 C py
Vector 314 Occ=0.000000D+00 E= 4.398112D+00
MO Center= -6.5D-02, -4.0D-01, -5.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.339652 8 C s 340 -5.220097 15 H s
142 4.601601 5 C dxz 159 -4.238699 6 C s
114 -4.132122 4 C dyy 330 4.128308 14 H s
72 4.054070 3 C s 141 3.385771 5 C dxy
101 3.224765 4 C s 185 3.181226 7 C px
Vector 315 Occ=0.000000D+00 E= 4.434957D+00
MO Center= 3.1D-01, -5.3D-03, 2.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 -4.143559 14 H s 72 3.963390 3 C s
155 -3.960218 6 C s 114 3.560774 4 C dyy
170 3.251369 6 C dxy 215 -3.237481 8 C py
185 3.047566 7 C px 69 -2.957310 3 C px
83 2.803973 3 C dxy 340 2.733249 15 H s
Vector 316 Occ=0.000000D+00 E= 4.501018D+00
MO Center= -1.2D+00, 9.6D-01, -6.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.582135 8 C s 83 4.231776 3 C dxy
230 -3.459529 8 C dyy 70 3.406646 3 C py
228 3.283762 8 C dxy 10 3.259087 1 C s
170 -2.870315 6 C dxy 198 2.817921 7 C dxx
200 2.772540 7 C dxz 209 -2.761679 8 C s
Vector 317 Occ=0.000000D+00 E= 4.579501D+00
MO Center= -9.2D-01, 1.2D+00, -5.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.247878 3 C s 83 -4.436721 3 C dxy
230 4.373367 8 C dyy 93 4.156131 4 C s
98 4.020594 4 C px 97 -3.875160 4 C s
122 -3.810427 5 C s 10 3.743393 1 C s
128 -3.671359 5 C py 209 3.576640 8 C s
Vector 318 Occ=0.000000D+00 E= 4.727607D+00
MO Center= 4.1D-01, 5.5D-01, 2.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.208903 3 C s 217 -5.835927 8 C s
97 4.778149 4 C s 159 3.460159 6 C s
188 -3.283985 7 C s 184 -3.191580 7 C s
350 3.001481 16 H s 83 2.687082 3 C dxy
330 -2.435204 14 H s 160 -2.384389 6 C px
Vector 319 Occ=0.000000D+00 E= 4.776807D+00
MO Center= 3.0D-01, 5.8D-02, 2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.566483 15 H s 68 3.650745 3 C s
142 -3.485250 5 C dxz 141 -3.066864 5 C dxy
330 -2.756429 14 H s 114 2.471368 4 C dyy
126 -2.339320 5 C s 43 -2.268276 2 O s
155 -2.174767 6 C s 140 -2.100175 5 C dxx
Vector 320 Occ=0.000000D+00 E= 4.981491D+00
MO Center= 4.1D-01, -4.0D-02, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.817984 6 C s 217 -3.529961 8 C s
74 -2.624910 3 C py 103 2.360461 4 C py
161 2.370601 6 C py 68 2.243185 3 C s
201 2.251556 7 C dyy 283 2.240725 10 S s
170 2.091511 6 C dxy 190 -2.049430 7 C py
Vector 321 Occ=0.000000D+00 E= 5.032514D+00
MO Center= -2.5D+00, 1.7D+00, -1.4D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.488473 3 C s 9 -1.126698 1 C pz
22 1.025212 1 C dyz 217 -0.943180 8 C s
310 0.793112 12 H s 325 -0.676114 13 H pz
188 -0.656701 7 C s 320 -0.650154 13 H s
38 0.625418 2 O pz 184 -0.621800 7 C s
Vector 322 Occ=0.000000D+00 E= 5.056416D+00
MO Center= -1.7D+00, 1.8D+00, -1.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.273209 3 C s 38 1.202386 2 O pz
42 -1.019228 2 O pz 34 -0.937966 2 O pz
217 -0.907437 8 C s 213 0.686305 8 C s
188 -0.671801 7 C s 160 -0.664141 6 C px
36 -0.651983 2 O px 283 0.648853 10 S s
Vector 323 Occ=0.000000D+00 E= 5.083275D+00
MO Center= 3.8D-01, -2.9D-01, 2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.241646 3 C s 217 -2.950550 8 C s
188 -2.001635 7 C s 219 -1.542339 8 C py
101 1.472586 4 C s 182 -1.428547 7 C py
131 1.361944 5 C px 112 1.247439 4 C dxy
94 -1.223045 4 C px 211 -1.226515 8 C py
Vector 324 Occ=0.000000D+00 E= 5.096340D+00
MO Center= -2.4D+00, 2.1D+00, -1.4D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.630871 3 C py 39 -1.587814 2 O s
8 -1.480968 1 C py 213 1.392870 8 C s
68 -1.134266 3 C s 300 1.117323 11 H s
16 1.029422 1 C py 215 1.016050 8 C py
159 0.934800 6 C s 304 -0.898847 11 H py
Vector 325 Occ=0.000000D+00 E= 5.128881D+00
MO Center= -1.9D+00, -4.2D-01, -1.2D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 -1.278098 9 O pz 220 1.264845 8 C pz
237 1.019250 9 O pz 245 0.902970 9 O pz
283 -0.834764 10 S s 239 0.817719 9 O px
73 0.810087 3 C px 75 -0.803223 3 C pz
235 -0.647498 9 O px 218 -0.618616 8 C px
Vector 326 Occ=0.000000D+00 E= 5.158930D+00
MO Center= 5.1D-01, 1.2D+00, 3.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.153469 3 C s 217 -3.717686 8 C s
114 3.392333 4 C dyy 142 -2.625685 5 C dxz
340 2.603162 15 H s 330 -2.555016 14 H s
83 2.471724 3 C dxy 140 -2.347508 5 C dxx
188 -2.286675 7 C s 184 -1.906154 7 C s
Vector 327 Occ=0.000000D+00 E= 5.207336D+00
MO Center= 3.5D-01, 2.5D-02, 2.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.830990 3 C s 217 -3.179122 8 C s
124 2.590578 5 C py 112 1.984593 4 C dxy
188 -1.911571 7 C s 153 1.821528 6 C py
97 -1.794214 4 C s 94 -1.754031 4 C px
181 1.674783 7 C px 101 1.647021 4 C s
Vector 328 Occ=0.000000D+00 E= 5.457927D+00
MO Center= -1.6D+00, -1.4D-01, -1.0D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.343718 3 C py 215 3.570332 8 C py
72 3.418680 3 C s 217 -3.045795 8 C s
10 2.814197 1 C s 159 2.199118 6 C s
43 -2.164645 2 O s 185 -2.060526 7 C px
228 2.013692 8 C dxy 98 1.937089 4 C px
Vector 329 Occ=0.000000D+00 E= 5.564223D+00
MO Center= -1.4D+00, 1.6D+00, -8.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.467321 4 C s 69 -3.202866 3 C px
215 -3.132063 8 C py 126 -3.102925 5 C s
184 -2.568476 7 C s 71 -2.107101 3 C pz
213 2.097801 8 C s 185 2.036060 7 C px
155 2.023581 6 C s 83 1.799537 3 C dxy
Vector 330 Occ=0.000000D+00 E= 5.933864D+00
MO Center= -1.2D+00, 1.7D+00, -7.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.808377 8 C s 97 3.289089 4 C s
70 2.688944 3 C py 83 2.678673 3 C dxy
184 -2.627577 7 C s 68 -2.450174 3 C s
214 2.253218 8 C px 126 -1.879351 5 C s
159 1.811023 6 C s 86 1.706562 3 C dyz
Vector 331 Occ=0.000000D+00 E= 6.312269D+00
MO Center= -1.6D+00, -4.3D-01, -1.0D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.709733 4 C s 68 4.557436 3 C s
184 4.328663 7 C s 72 -3.878435 3 C s
155 -3.692513 6 C s 217 3.361676 8 C s
126 3.339702 5 C s 213 -3.344727 8 C s
229 -3.025898 8 C dxz 83 -2.989603 3 C dxy
Vector 332 Occ=0.000000D+00 E= 6.872378D+00
MO Center= -1.9D+00, -6.1D-01, -1.2D+00, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 1.572826 9 O dyz 251 -0.927925 9 O dxy
260 -0.829358 9 O dyz 257 0.479846 9 O dxy
159 0.461376 6 C s 231 0.459479 8 C dyz
10 0.441197 1 C s 217 -0.384245 8 C s
252 -0.356272 9 O dxz 14 0.334284 1 C s
Vector 333 Occ=0.000000D+00 E= 6.965352D+00
MO Center= -1.5D+00, 1.7D+00, -9.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.566491 2 O dyz 57 -1.015819 2 O dyz
48 -0.969306 2 O dxy 72 0.734862 3 C s
54 0.610311 2 O dxy 213 -0.608235 8 C s
28 0.555529 1 C dyz 217 -0.477944 8 C s
70 -0.430099 3 C py 255 -0.393218 9 O dzz
Vector 334 Occ=0.000000D+00 E= 7.015271D+00
MO Center= -1.9D+00, -6.2D-01, -1.2D+00, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.908909 1 C s 230 1.730314 8 C dyy
83 -1.708902 3 C dxy 228 -1.316789 8 C dxy
43 -1.103088 2 O s 64 -1.075494 3 C s
86 -1.052277 3 C dyz 97 -1.034411 4 C s
198 -1.038606 7 C dxx 68 1.020992 3 C s
Vector 335 Occ=0.000000D+00 E= 7.043959D+00
MO Center= -1.5D+00, 1.6D+00, -9.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.921620 2 O dxz 47 -0.781666 2 O dxx
52 0.767841 2 O dzz 55 -0.638252 2 O dxz
58 -0.557676 2 O dzz 53 0.542984 2 O dxx
86 0.488901 3 C dyz 254 0.425672 9 O dyz
70 -0.407242 3 C py 26 -0.377427 1 C dxz
Vector 336 Occ=0.000000D+00 E= 7.113265D+00
MO Center= -1.8D+00, 1.3D-01, -1.1D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 -0.755859 9 O dzz 250 0.732879 9 O dxx
252 -0.650639 9 O dxz 261 0.565384 9 O dzz
51 -0.553913 2 O dyz 256 -0.528878 9 O dxx
258 0.471599 9 O dxz 86 0.464053 3 C dyz
49 0.450284 2 O dxz 227 -0.446209 8 C dxx
Vector 337 Occ=0.000000D+00 E= 7.165830D+00
MO Center= -1.4D+00, 2.0D+00, -8.6D-01, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.376030 2 O s 97 -2.515595 4 C s
41 -1.741730 2 O py 93 1.612836 4 C s
84 -1.558016 3 C dxz 82 -1.470705 3 C dxx
64 -1.339815 3 C s 114 1.213641 4 C dyy
126 1.186181 5 C s 69 1.180216 3 C px
Vector 338 Occ=0.000000D+00 E= 7.340079D+00
MO Center= -1.9D+00, -4.4D-01, -1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.203253 3 C s 228 2.137645 8 C dxy
215 -1.452218 8 C py 231 1.422293 8 C dyz
10 -1.083209 1 C s 251 -1.054237 9 O dxy
83 0.998033 3 C dxy 257 0.991779 9 O dxy
244 0.928298 9 O py 69 -0.915496 3 C px
Vector 339 Occ=0.000000D+00 E= 7.450331D+00
MO Center= -1.8D+00, -5.6D-02, -1.2D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.321799 9 O s 184 -4.641128 7 C s
68 -3.799411 3 C s 214 3.509314 8 C px
213 2.628262 8 C s 97 2.490120 4 C s
155 2.488799 6 C s 216 2.279285 8 C pz
227 -2.275577 8 C dxx 243 2.192433 9 O px
Vector 340 Occ=0.000000D+00 E= 7.543034D+00
MO Center= -1.5D+00, 1.7D+00, -9.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.195317 2 O s 242 -3.017933 9 O s
85 -2.358182 3 C dyy 213 -2.325009 8 C s
68 2.208865 3 C s 209 2.145887 8 C s
97 -2.127405 4 C s 184 2.118791 7 C s
230 1.780345 8 C dyy 64 -1.721228 3 C s
Vector 341 Occ=0.000000D+00 E= 7.590281D+00
MO Center= -1.5D+00, 1.8D+00, -9.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -4.595536 8 C s 68 4.420659 3 C s
242 -4.276324 9 O s 70 -3.745490 3 C py
184 3.638229 7 C s 39 3.516963 2 O s
214 -3.049457 8 C px 97 -3.002411 4 C s
64 -2.294754 3 C s 83 2.273162 3 C dxy
Vector 342 Occ=0.000000D+00 E= 8.611073D+00
MO Center= 7.9D-01, -1.8D-02, 5.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.016635 6 C s 122 3.900623 5 C s
93 2.915298 4 C s 180 2.900180 7 C s
155 2.847443 6 C s 126 2.811374 5 C s
68 2.473383 3 C s 184 2.071003 7 C s
163 -1.853349 6 C dxx 168 -1.859212 6 C dzz
Vector 343 Occ=0.000000D+00 E= 8.726431D+00
MO Center= 2.0D-01, 4.1D-01, 1.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.358837 3 C s 93 4.323435 4 C s
180 -3.439199 7 C s 155 -2.930978 6 C s
64 2.906044 3 C s 72 2.742005 3 C s
151 -2.650995 6 C s 97 2.299992 4 C s
108 -1.867786 4 C dyy 110 -1.860203 4 C dzz
Vector 344 Occ=0.000000D+00 E= 8.764486D+00
MO Center= -3.2D-01, -2.1D-02, -2.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 4.873068 8 C s 68 3.685071 3 C s
213 3.515273 8 C s 64 2.835378 3 C s
122 -2.764581 5 C s 180 2.383982 7 C s
221 -2.218021 8 C dxx 224 -2.211234 8 C dyy
226 -2.215144 8 C dzz 184 2.079296 7 C s
Vector 345 Occ=0.000000D+00 E= 8.835624D+00
MO Center= -2.5D+00, 1.8D+00, -1.4D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.247388 1 C s 6 5.319509 1 C s
27 -3.208915 1 C dyy 18 -3.142252 1 C dxx
21 -3.122805 1 C dyy 23 -3.133343 1 C dzz
29 -3.086913 1 C dzz 24 -3.026294 1 C dxx
43 -2.035074 2 O s 14 1.949784 1 C s
Vector 346 Occ=0.000000D+00 E= 8.920193D+00
MO Center= 5.4D-02, 2.1D-01, 5.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.823286 8 C s 126 4.895803 5 C s
68 -4.773292 3 C s 122 3.306407 5 C s
209 2.973050 8 C s 10 -2.715347 1 C s
184 -2.421383 7 C s 155 -2.367894 6 C s
64 -2.022604 3 C s 151 -2.022364 6 C s
Vector 347 Occ=0.000000D+00 E= 8.960211D+00
MO Center= 2.4D-01, 9.2D-02, 1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.533079 6 C s 184 5.427218 7 C s
97 5.313586 4 C s 68 -4.544987 3 C s
155 -4.360974 6 C s 217 -3.545116 8 C s
180 3.166107 7 C s 93 2.915453 4 C s
151 -2.622329 6 C s 64 -2.353800 3 C s
Vector 348 Occ=0.000000D+00 E= 9.060541D+00
MO Center= 3.9D-01, 2.3D-01, 2.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.542095 4 C s 126 -7.394550 5 C s
213 6.883161 8 C s 68 -6.804602 3 C s
155 6.753579 6 C s 184 -6.497946 7 C s
159 -2.581175 6 C s 122 -2.358595 5 C s
93 2.177158 4 C s 217 2.008038 8 C s
Vector 349 Occ=0.000000D+00 E= 1.235654D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 5.259212 10 S s 267 4.536847 10 S s
264 -3.194067 10 S s 160 -3.060543 6 C px
283 2.965130 10 S s 161 2.643116 6 C py
287 -2.522191 10 S dxx 290 -2.519857 10 S dyy
292 -2.520342 10 S dzz 217 -2.449576 8 C s
Vector 350 Occ=0.000000D+00 E= 1.736958D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.387956 7 C s 273 -1.281741 10 S pz
270 1.122613 10 S pz 72 1.101015 3 C s
276 0.914518 10 S pz 217 -0.880627 8 C s
157 0.868866 6 C py 156 0.838884 6 C px
185 0.820947 7 C px 128 0.773363 5 C py
Vector 351 Occ=0.000000D+00 E= 1.747522D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.625337 5 C s 283 -1.324654 10 S s
217 1.187028 8 C s 271 1.050554 10 S px
160 1.016770 6 C px 97 -0.969732 4 C s
268 -0.913075 10 S px 272 0.893453 10 S py
72 -0.869745 3 C s 157 -0.863206 6 C py
Vector 352 Occ=0.000000D+00 E= 1.775068D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.577275 7 C s 155 -3.095778 6 C s
126 2.969910 5 C s 159 -2.879181 6 C s
213 -2.439305 8 C s 217 1.931579 8 C s
97 -1.885681 4 C s 156 1.842358 6 C px
186 1.703654 7 C py 157 -1.686928 6 C py
Vector 353 Occ=0.000000D+00 E= 1.784021D+01
MO Center= -1.5D+00, 1.2D+00, -9.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 6.169457 2 O s 39 5.858340 2 O s
238 4.327325 9 O s 242 4.108837 9 O s
50 -2.729479 2 O dyy 47 -2.697473 2 O dxx
52 -2.706894 2 O dzz 53 -2.388545 2 O dxx
58 -2.354955 2 O dzz 56 -2.282899 2 O dyy
Vector 354 Occ=0.000000D+00 E= 1.797195D+01
MO Center= -1.7D+00, 2.4D-01, -1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.320072 9 O s 238 5.961224 9 O s
39 -5.302441 2 O s 213 4.858463 8 C s
68 -4.477838 3 C s 35 -4.200545 2 O s
184 -3.840889 7 C s 72 -3.094070 3 C s
214 3.061675 8 C px 97 3.008352 4 C s
Vector 355 Occ=0.000000D+00 E= 3.473817D+01
MO Center= 4.1D-01, 9.5D-02, 2.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.304593 5 C s 126 3.210990 5 C s
180 3.187785 7 C s 213 3.139328 8 C s
68 3.104694 3 C s 184 2.946765 7 C s
93 2.727105 4 C s 10 2.594228 1 C s
97 2.512871 4 C s 151 2.249287 6 C s
Vector 356 Occ=0.000000D+00 E= 3.537298D+01
MO Center= -2.4D+00, 1.7D+00, -1.4D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.627368 1 C s 6 4.573881 1 C s
2 -4.355572 1 C s 27 -3.340648 1 C dyy
29 -3.228444 1 C dzz 24 -3.178895 1 C dxx
18 -2.665467 1 C dxx 21 -2.671981 1 C dyy
23 -2.673815 1 C dzz 1 2.439744 1 C s
Vector 357 Occ=0.000000D+00 E= 3.580397D+01
MO Center= 5.4D-01, -2.0D-01, 3.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.705318 5 C s 184 -4.622220 7 C s
122 4.025967 5 C s 180 -4.018127 7 C s
118 -3.138468 5 C s 176 3.070176 7 C s
72 2.635913 3 C s 10 -2.582935 1 C s
201 2.399263 7 C dyy 140 -2.332289 5 C dxx
Vector 358 Occ=0.000000D+00 E= 3.585842D+01
MO Center= -2.0D-01, 5.2D-01, -9.7D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.982447 8 C s 97 -5.088593 4 C s
93 -3.884769 4 C s 209 3.701663 8 C s
184 -3.593387 7 C s 205 -3.266292 8 C s
126 3.183994 5 C s 89 3.074479 4 C s
114 2.592458 4 C dyy 227 -2.561839 8 C dxx
Vector 359 Occ=0.000000D+00 E= 3.610386D+01
MO Center= -1.5D-01, 6.9D-01, -6.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.612230 3 C s 159 -5.964396 6 C s
64 4.269975 3 C s 60 -3.875554 3 C s
155 3.701991 6 C s 97 -3.369638 4 C s
85 -3.337493 3 C dyy 217 3.256477 8 C s
74 3.046902 3 C py 82 -3.055129 3 C dxx
Vector 360 Occ=0.000000D+00 E= 3.616992D+01
MO Center= 6.1D-01, -2.5D-01, 3.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.283387 6 C s 151 4.985088 6 C s
217 3.711043 8 C s 147 -3.684516 6 C s
72 -3.636149 3 C s 159 -2.843996 6 C s
172 -2.598960 6 C dyy 209 -2.600489 8 C s
169 -2.531694 6 C dxx 93 -2.510951 4 C s
Vector 361 Occ=0.000000D+00 E= 3.651107D+01
MO Center= 8.2D-02, 1.8D-01, 6.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.151324 8 C s 97 4.407821 4 C s
184 -4.128532 7 C s 68 -4.058969 3 C s
126 -3.587555 5 C s 155 3.260144 6 C s
159 -3.262858 6 C s 93 3.014193 4 C s
209 2.815899 8 C s 180 -2.711101 7 C s
Vector 362 Occ=0.000000D+00 E= 6.758944D+01
MO Center= -1.8D+00, 1.5D-01, -1.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.661890 9 O s 238 4.264658 9 O s
234 -3.660415 9 O s 39 3.549369 2 O s
35 2.898708 2 O s 31 -2.392903 2 O s
213 2.304228 8 C s 233 2.277480 9 O s
261 -2.237656 9 O dzz 256 -2.225774 9 O dxx
Vector 363 Occ=0.000000D+00 E= 6.836894D+01
MO Center= -1.5D+00, 1.3D+00, -9.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.366093 2 O s 242 -5.523713 9 O s
213 -5.143826 8 C s 68 4.944406 3 C s
35 4.297699 2 O s 184 4.070845 7 C s
31 -3.715394 2 O s 70 -3.502577 3 C py
72 3.360993 3 C s 97 -3.242706 4 C s
Vector 364 Occ=0.000000D+00 E= 1.946265D+02
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 1.950478 10 S s 264 -1.742750 10 S s
262 -1.553833 10 S s 266 1.199219 10 S s
267 1.059211 10 S s 265 0.835853 10 S s
160 -0.742005 6 C px 283 0.728711 10 S s
161 0.640973 6 C py 287 -0.609246 10 S dxx
center of mass
--------------
x = 0.05440250 y = -0.04858194 z = 0.01500441
moments of inertia (a.u.)
------------------
1849.870459960692 898.748048820182 -929.392852850712
898.748048820182 2130.728995507976 508.863938362582
-929.392852850712 508.863938362582 2847.266633166852
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -41.000000 -41.000000 81.000000
1 1 0 0 1.035252 0.517626 0.517626 -0.000000
1 0 1 0 0.821192 0.410596 0.410596 0.000000
1 0 0 1 1.202394 0.601197 0.601197 -0.000000
2 2 0 0 -63.719200 -453.111838 -453.111838 842.504477
2 1 1 0 -0.757372 239.743581 239.743581 -480.244533
2 1 0 1 -5.612244 -253.727344 -253.727344 501.842443
2 0 2 0 -55.212889 -377.667513 -377.667513 700.122137
2 0 1 1 -3.243776 136.349771 136.349771 -275.943319
2 0 0 2 -56.226196 -184.141786 -184.141786 312.057376
Task times cpu: 26.9s wall: 30.3s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-181189.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 41 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.28774394423663480
Task times cpu: 0.9s wall: 1.4s
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-181189.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 42 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.14676468952677868
Task times cpu: 0.9s wall: 1.4s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 24 58
current total bytes 0 0
maximum total bytes 144792 44840008
maximum total K-bytes 145 44841
maximum total M-bytes 1 45
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
and R. J. Harrison
"NWChem: Past, present, and future
J. Chem. Phys. 152, 184102 (2020)
doi:10.1063/5.0004997
AUTHORS
-------
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis,
A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 28.7s wall: 37.3s
SLURM_JOB_ID: 48863
ID User Partition # Nodes Time [s] Cost [BU/hour] Cost [BU]
----- ------------ --------- ------- -------- -------------- ---------
48863 eric.bylaska bsc120c 1 47 1.200 0.016
# MYMACHINENAME: Eric Bylaska - aqe :MYMACHINENAME