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=79612 datafilename=mo_orbital_nwchemarrows-2024-4-20-22-40-183971.out-830788-2024-4-20-16:37:1
argument 1 = /anfhome/eric.bylaska/Work/SNWC/arrows-183971/nwchemarrows-2024-4-20-22-40-183971.nw
NWChem w/ OpenMP: maximum threads = 1
============================== echo of input deck ==============================
permanent_dir /anfhome/eric.bylaska/Work/SNWC/arrows-183971
scratch_dir /anfhome/eric.bylaska/Work/SNWC/arrows-183971
######################### START NWCHEM INPUT DECK - NWJOB 183971 ########################
#
# NWChemJobId: 662434b14ea7016164e7c2a8
#
# NWChem Input Generation (tnt_submit5) - The current time is Sat Apr 20 14:33:28 2024
# - adding tag homolumoresubmitjob:79612:homolumoresubmitjob osmiles:FC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)F:osmiles to input deck.
#
# - pubchem_synonyms = ['1H-Perfluoropentane', '375-61-1', '1H-Undecafluoropentane', '1,1,1,2,2,3,3,4,4,5,5-undecafluoropentane', '1H-PERFLUOROPENTANE 98', 'SCHEMBL37369', 'DTXSID50895160', 'MFCD08458172', 'AKOS025310387', 'NS00110683', 'U0076', 'D92774'
#
# - queue_number = 183971
# - mformula = C5F11H1
# - name = /srv/arrows/Projects/Work/homolumo-79612.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{0} basisHZ{default} property{mo_coefficients}
# - smiles = FC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)F
# - csmiles = FC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)F
# - InChI = InChI=1S/C5HF11/c6-1(7)2(8,9)3(10,11)4(12,13)5(14,15)16/h1H
# - InChIKey = WXFBZGUXZMEPIR-UHFFFAOYSA-N
# - pubchem_cid = 9816874
# - pubchem_smiles = C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F
# - pubchem_iupac = 1,1,1,2,2,3,3,4,4,5,5-undecafluoropentane
# - pubchem_synonym0 = 1H-Perfluoropentane
# - 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 = 0
# - mult = 1
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
#
# F F
#
#
#
#
# | |
# F | | F
# | |
# __ | | __
# \__ | | __/
# \__ | | _/
# \__ | | __/
# \|___________________/
# / \
# / \
# / |
# / \
# F | \
# / \
# __ / \
# \__ / \
# \_ / |
# \__ / \
# \_ ______________ F
# _/ \ _/|
# _/ \ _/ |
# _/ | _/ |
# _/ \ _/ |
# __/ \ __/ |
# \ |
# F \ F |
# \ |
# | |
# \
# \
# ______________ F
# __/| H
# __/ |
# __/ |
# __/ |
# |
# F |
# |
# |
#
#
#
# F
#
#
#
#
#
title "swnc: cb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1"
#machinejob:Shirky
#vtag= homolumoresubmitjob:79612:homolumoresubmitjob osmiles:FC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)F:osmiles
echo
start dft-b3lyp-183971
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym noautoz
F -1.587269 1.817449 0.147124
C -1.728803 1.191027 -1.042219
F -1.073305 1.897021 -1.990329
C -1.179125 -0.249469 -0.969359
F -1.819627 -0.884081 0.039828
F -1.536944 -0.847097 -2.133467
C 0.355700 -0.501462 -0.821736
F 0.521473 -1.841925 -0.816461
F 0.958221 -0.001196 -1.920424
C 1.148295 0.075930 0.399192
F 2.424630 -0.330761 0.230960
F 1.114155 1.421126 0.342353
C 0.727557 -0.355905 1.836117
F 0.675470 -1.684856 1.937608
F 1.637954 0.105789 2.696962
F -0.459515 0.154269 2.163051
H -2.788277 1.138054 -1.296085
end
basis "ao basis" cartesian print
C library 6-311++G(2d,2p)
F library 6-311++G(2d,2p)
H 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 1.280000 2.096000 1.280000 2.096000 1.280000 1.280000 2.096000 1.280000 1.280000 2.096000 1.280000 1.280000 2.096000 1.280000 1.280000 1.280000 1.172000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-b3lyp-183971.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
65
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-b3lyp-183971.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
66
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 183971 ########################
================================================================================
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-pg0-5
program = /opt/nwchem/bin/nwchem
date = Sat Apr 20 22:49:42 2024
compiled = Sun_Apr_14_02:01:37_2024
source = /nwchem
nwchem branch = 7.2.2
nwchem revision = v7.2.0-beta1-554-ga83175e5c3
ga revision = 5.8.0
use scalapack = T
input = /anfhome/eric.bylaska/Work/SNWC/arrows-183971/nwchemarrows-2024-4-20-22-40-183971.nw
prefix = dft-b3lyp-183971.
data base = /anfhome/eric.bylaska/Work/SNWC/arrows-183971/dft-b3lyp-183971.db
status = startup
nproc = 119
time left = -1s
Memory information
------------------
heap = 96847642 doubles = 738.9 Mbytes
stack = 96847643 doubles = 738.9 Mbytes
global = 55341511 doubles = 422.2 Mbytes (distinct from heap & stack)
total = 249036796 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /anfhome/eric.bylaska/Work/SNWC/arrows-183971
0 scratch = /anfhome/eric.bylaska/Work/SNWC/arrows-183971
NWChem Input Module
-------------------
swnc: cb theory=dft xc=b3lyp formula=C5F11H1 charge=0 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 F 9.0000 -1.59381249 1.81475345 0.13642608
2 C 6.0000 -1.73534649 1.18833145 -1.05291692
3 F 9.0000 -1.07984849 1.89432545 -2.00102692
4 C 6.0000 -1.18566849 -0.25216455 -0.98005692
5 F 9.0000 -1.82617049 -0.88677655 0.02913008
6 F 9.0000 -1.54348749 -0.84979255 -2.14416492
7 C 6.0000 0.34915651 -0.50415755 -0.83243392
8 F 9.0000 0.51492951 -1.84462055 -0.82715892
9 F 9.0000 0.95167751 -0.00389155 -1.93112192
10 C 6.0000 1.14175151 0.07323445 0.38849408
11 F 9.0000 2.41808651 -0.33345655 0.22026208
12 F 9.0000 1.10761151 1.41843045 0.33165508
13 C 6.0000 0.72101351 -0.35860055 1.82541908
14 F 9.0000 0.66892651 -1.68755155 1.92691008
15 F 9.0000 1.63141051 0.10309345 2.68626408
16 F 9.0000 -0.46605849 0.15157345 2.15235308
17 H 1.0000 -2.79482049 1.13535845 -1.30678292
Atomic Mass
-----------
F 18.998400
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 1489.0762140324
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
XYZ format geometry
-------------------
17
geometry
F -1.59381249 1.81475345 0.13642608
C -1.73534649 1.18833145 -1.05291692
F -1.07984849 1.89432545 -2.00102692
C -1.18566849 -0.25216455 -0.98005692
F -1.82617049 -0.88677655 0.02913008
F -1.54348749 -0.84979255 -2.14416492
C 0.34915651 -0.50415755 -0.83243392
F 0.51492951 -1.84462055 -0.82715892
F 0.95167751 -0.00389155 -1.93112192
C 1.14175151 0.07323445 0.38849408
F 2.41808651 -0.33345655 0.22026208
F 1.10761151 1.41843045 0.33165508
C 0.72101351 -0.35860055 1.82541908
F 0.66892651 -1.68755155 1.92691008
F 1.63141051 0.10309345 2.68626408
F -0.46605849 0.15157345 2.15235308
H -2.79482049 1.13535845 -1.30678292
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 F | 2.55426 | 1.35166
3 F | 2 C | 2.55429 | 1.35167
4 C | 2 C | 2.91685 | 1.54353
5 F | 4 C | 2.55738 | 1.35330
6 F | 4 C | 2.56359 | 1.35659
7 C | 4 C | 2.95244 | 1.56236
8 F | 7 C | 2.55242 | 1.35068
9 F | 7 C | 2.54967 | 1.34923
10 C | 7 C | 2.95925 | 1.56597
11 F | 10 C | 2.55129 | 1.35009
12 F | 10 C | 2.54514 | 1.34683
13 C | 10 C | 2.94473 | 1.55829
14 F | 13 C | 2.52059 | 1.33384
15 F | 13 C | 2.52336 | 1.33530
16 F | 13 C | 2.51859 | 1.33278
17 H | 2 C | 2.06122 | 1.09075
------------------------------------------------------------------------------
number of included internuclear distances: 16
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
1 F | 2 C | 3 F | 108.93
1 F | 2 C | 4 C | 110.71
1 F | 2 C | 17 H | 109.21
3 F | 2 C | 4 C | 110.36
3 F | 2 C | 17 H | 109.46
4 C | 2 C | 17 H | 108.15
2 C | 4 C | 5 F | 107.72
2 C | 4 C | 6 F | 106.06
2 C | 4 C | 7 C | 120.32
5 F | 4 C | 6 F | 107.97
5 F | 4 C | 7 C | 108.59
6 F | 4 C | 7 C | 105.61
4 C | 7 C | 8 F | 106.32
4 C | 7 C | 9 F | 107.57
4 C | 7 C | 10 C | 120.76
8 F | 7 C | 9 F | 108.44
8 F | 7 C | 10 C | 107.50
9 F | 7 C | 10 C | 105.79
7 C | 10 C | 11 F | 105.68
7 C | 10 C | 12 F | 108.82
7 C | 10 C | 13 C | 118.69
11 F | 10 C | 12 F | 108.64
11 F | 10 C | 13 C | 106.66
12 F | 10 C | 13 C | 107.99
10 C | 13 C | 14 F | 110.90
10 C | 13 C | 15 F | 108.33
10 C | 13 C | 16 F | 111.14
14 F | 13 C | 15 F | 108.79
14 F | 13 C | 16 F | 109.14
15 F | 13 C | 16 F | 108.47
------------------------------------------------------------------------------
number of included internuclear angles: 30
==============================================================================
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
F (Fluorine)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.14271000E+04 0.001801
1 S 1.72235000E+03 0.013742
1 S 3.95746000E+02 0.068133
1 S 1.15139000E+02 0.233325
1 S 3.36026000E+01 0.589086
1 S 4.91901000E+00 0.299505
2 S 5.54441000E+01 0.114536
2 S 1.26323000E+01 0.920512
2 S 3.71756000E+00 -0.003378
3 P 5.54441000E+01 0.035461
3 P 1.26323000E+01 0.237451
3 P 3.71756000E+00 0.820458
4 S 1.16545000E+00 1.000000
5 P 1.16545000E+00 1.000000
6 S 3.21892000E-01 1.000000
7 P 3.21892000E-01 1.000000
8 S 1.07600000E-01 1.000000
9 P 1.07600000E-01 1.000000
10 D 3.50000000E+00 1.000000
11 D 8.75000000E-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
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
F 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: cb theory=dft xc=b3lyp formula=C5F11H1 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
F 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
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 -3.01186889 3.42938675 0.25780790 1.280
2 -3.27932937 2.24562082 -1.98972447 2.096
3 -2.04061776 3.57975603 -3.78139258 1.280
4 -2.24058856 -0.47652191 -1.85203904 2.096
5 -3.45096184 -1.67576470 0.05504786 1.280
6 -2.91676843 -1.60587507 -4.05188418 1.280
7 0.65981013 -0.95271963 -1.57307202 2.096
8 0.97307567 -3.48582740 -1.56310371 1.280
9 1.79840972 -0.00735397 -3.64929129 1.280
10 2.15759750 0.13839304 0.73414735 2.096
11 4.56952092 -0.63014152 0.41623497 1.280
12 2.09308225 2.68044488 0.62673722 1.280
13 1.36251796 -0.67765679 3.44954187 2.096
14 1.26408781 -3.18901003 3.64133205 1.280
15 3.08291883 0.19481836 5.07630304 1.280
16 -0.88072285 0.28643228 4.06735755 1.280
17 -5.28144492 2.14551636 -2.46946165 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 57, 0 ) 0
2 ( 67, 0 ) 0
3 ( 56, 0 ) 0
4 ( 35, 0 ) 0
5 ( 53, 0 ) 0
6 ( 54, 0 ) 0
7 ( 34, 0 ) 0
8 ( 56, 0 ) 0
9 ( 56, 0 ) 0
10 ( 36, 0 ) 0
11 ( 55, 0 ) 0
12 ( 56, 0 ) 0
13 ( 56, 0 ) 0
14 ( 56, 0 ) 0
15 ( 57, 0 ) 0
16 ( 56, 0 ) 0
17 ( 27, 0 ) 0
number of -cosmo- surface points = 867
molecular surface = 155.000 angstrom**2
molecular volume = 85.590 angstrom**3
G(cav/disp) = 1.635 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 9.000 1.280
2 6.000 2.096
3 9.000 1.280
4 6.000 2.096
5 9.000 1.280
6 9.000 1.280
7 6.000 2.096
8 9.000 1.280
9 9.000 1.280
10 6.000 2.096
11 9.000 1.280
12 9.000 1.280
13 6.000 2.096
14 9.000 1.280
15 9.000 1.280
16 9.000 1.280
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 : 130
Alpha electrons : 65
Beta electrons : 65
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 474
number of shells: 182
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.
--- ---------- --------- --------- ---------
F 0.50 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 829
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -1282.33201419
Non-variational initial energy
------------------------------
Total energy = -1287.541032
1-e energy = -4756.476225
2-e energy = 1979.858979
HOMO = -0.297405
LUMO = 0.050994
WARNING: movecs_in_org=atomic not equal to movecs_in=/anfhome/eric.bylaska/Work/SNWC/arrows-183971/dft-b3lyp-183971.movecs
Time after variat. SCF: 4.5
Time prior to 1st pass: 4.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.67 96668482
Stack Space remaining (MW): 96.84 96844764
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -1289.1704468130 -2.78D+03 1.21D-02 8.40D+00 6.3
d= 0,ls=0.0,diis 2 -1288.2455045661 9.25D-01 6.52D-03 1.99D+01 8.9
d= 0,ls=0.0,diis 3 -1289.7932004161 -1.55D+00 1.20D-03 4.06D-01 11.0
d= 0,ls=0.0,diis 4 -1289.8134156417 -2.02D-02 6.01D-04 8.09D-02 12.6
d= 0,ls=0.0,diis 5 -1289.8187567864 -5.34D-03 8.21D-04 7.34D-03 14.2
Resetting Diis
d= 0,ls=0.0,diis 6 -1289.8192489934 -4.92D-04 7.89D-04 2.26D-04 15.7
d= 0,ls=0.0,diis 7 -1289.8192652362 -1.62D-05 2.21D-04 2.36D-05 17.3
d= 0,ls=0.0,diis 8 -1289.8192629904 2.25D-06 1.03D-05 5.67D-05 18.8
d= 0,ls=0.0,diis 9 -1289.8192670667 -4.08D-06 5.74D-06 4.49D-07 20.3
d= 0,ls=0.0,diis 10 -1289.8192670991 -3.25D-08 2.72D-06 6.05D-08 21.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.66 96664986
Stack Space remaining (MW): 96.84 96844764
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -1289.8236966135 -4.43D-03 7.61D-04 2.55D-03 23.6
d= 0,ls=0.0,diis 2 -1289.8242851856 -5.89D-04 6.90D-05 1.08D-03 25.5
d= 0,ls=0.0,diis 3 -1289.8243402502 -5.51D-05 3.71D-05 5.25D-04 27.1
d= 0,ls=0.0,diis 4 -1289.8243776034 -3.74D-05 1.05D-05 8.29D-06 28.9
d= 0,ls=0.0,diis 5 -1289.8243780806 -4.77D-07 2.17D-06 2.49D-06 30.6
Total DFT energy = -1289.824378080578
One electron energy = -4755.537957388427
Coulomb energy = 2119.235238933825
Exchange-Corr. energy = -142.674232904941
Nuclear repulsion energy = 1489.076214032386
COSMO energy = 0.076359246579
Numeric. integr. density = 130.000005408554
Total iterative time = 26.3s
COSMO solvation results
-----------------------
gas phase energy = -1289.819267099136
sol phase energy = -1289.824378080578
(electrostatic) solvation energy = 0.005110981442 ( 3.21 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-2.476106D+01
MO Center= 6.7D-01, -1.7D+00, 1.9D+00, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
378 0.548726 14 F s 379 0.466848 14 F s
387 0.027504 14 F s
Vector 2 Occ=2.000000D+00 E=-2.476073D+01
MO Center= -4.7D-01, 1.5D-01, 2.2D+00, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
436 0.548733 16 F s 437 0.466805 16 F s
445 0.028089 16 F s
Vector 3 Occ=2.000000D+00 E=-2.475988D+01
MO Center= 1.6D+00, 1.0D-01, 2.7D+00, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
407 0.548717 15 F s 408 0.466894 15 F s
416 0.026400 15 F s 275 -0.026261 10 C s
Vector 4 Occ=2.000000D+00 E=-2.475902D+01
MO Center= 1.1D+00, 1.4D+00, 3.3D-01, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.548758 12 F s 321 0.466691 12 F s
275 0.056446 10 C s 329 0.031938 12 F s
362 -0.028474 13 C s
Vector 5 Occ=2.000000D+00 E=-2.475706D+01
MO Center= 2.4D+00, -3.3D-01, 2.2D-01, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.548742 11 F s 292 0.466779 11 F s
275 0.042168 10 C s 300 0.029767 11 F s
Vector 6 Occ=2.000000D+00 E=-2.475600D+01
MO Center= 9.5D-01, -3.9D-03, -1.9D+00, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.548754 9 F s 234 0.466714 9 F s
188 0.051853 7 C s 242 0.031604 9 F s
Vector 7 Occ=2.000000D+00 E=-2.475532D+01
MO Center= 5.1D-01, -1.8D+00, -8.3D-01, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.548754 8 F s 205 0.466713 8 F s
188 0.052468 7 C s 213 0.031727 8 F s
Vector 8 Occ=2.000000D+00 E=-2.475342D+01
MO Center= -1.8D+00, -8.9D-01, 2.9D-02, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.548757 5 F s 118 0.466702 5 F s
101 0.057794 4 C s 126 0.031653 5 F s
43 -0.028843 2 C s
Vector 9 Occ=2.000000D+00 E=-2.475148D+01
MO Center= -1.5D+00, -8.5D-01, -2.1D+00, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.548741 6 F s 147 0.466786 6 F s
101 0.045499 4 C s 155 0.029536 6 F s
Vector 10 Occ=2.000000D+00 E=-2.474053D+01
MO Center= -1.1D+00, 1.9D+00, -2.0D+00, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.548723 3 F s 60 0.466885 3 F s
68 0.026166 3 F s
Vector 11 Occ=2.000000D+00 E=-2.473962D+01
MO Center= -1.6D+00, 1.8D+00, 1.4D-01, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.548732 1 F s 2 0.466836 1 F s
10 0.027108 1 F s
Vector 12 Occ=2.000000D+00 E=-1.048107D+01
MO Center= 7.2D-01, -3.6D-01, 1.8D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 0.565583 13 C s 350 0.453213 13 C s
358 0.099958 13 C s 377 -0.026041 13 C dzz
375 -0.025301 13 C dyy 372 -0.025051 13 C dxx
Vector 13 Occ=2.000000D+00 E=-1.042583D+01
MO Center= 1.1D+00, 7.1D-02, 3.8D-01, r^2= 3.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.564230 10 C s 263 0.452021 10 C s
271 0.102753 10 C s 175 0.037635 7 C s
176 0.030245 7 C s 290 -0.027542 10 C dzz
285 -0.026259 10 C dxx 288 -0.025306 10 C dyy
Vector 14 Occ=2.000000D+00 E=-1.042451D+01
MO Center= 3.5D-01, -5.0D-01, -8.3D-01, r^2= 3.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.564223 7 C s 176 0.451981 7 C s
184 0.101320 7 C s 262 -0.037700 10 C s
263 -0.030100 10 C s 198 -0.026667 7 C dxx
203 -0.026239 7 C dzz 201 -0.025566 7 C dyy
Vector 15 Occ=2.000000D+00 E=-1.041452D+01
MO Center= -1.2D+00, -2.5D-01, -9.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565456 4 C s 89 0.453006 4 C s
97 0.105706 4 C s 111 -0.027045 4 C dxx
114 -0.026823 4 C dyy 116 -0.026221 4 C dzz
Vector 16 Occ=2.000000D+00 E=-1.038754D+01
MO Center= -1.7D+00, 1.2D+00, -1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565422 2 C s 31 0.453138 2 C s
39 0.091675 2 C s
Vector 17 Occ=2.000000D+00 E=-1.369926D+00
MO Center= 7.1D-01, -3.8D-01, 1.9D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 0.276765 15 F s 441 0.277703 16 F s
383 0.274786 14 F s 445 0.215054 16 F s
387 0.213390 14 F s 354 0.210790 13 C s
416 0.209298 15 F s 296 0.100433 11 F s
325 0.099667 12 F s 437 -0.093724 16 F s
Vector 18 Occ=2.000000D+00 E=-1.342680D+00
MO Center= 3.7D-01, -4.7D-01, -6.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.258464 9 F s 209 0.248568 8 F s
242 0.212931 9 F s 213 0.206645 8 F s
296 0.169762 11 F s 151 0.166343 6 F s
325 0.160069 12 F s 180 0.158265 7 C s
122 0.153344 5 F s 155 0.139044 6 F s
Vector 19 Occ=2.000000D+00 E=-1.326817D+00
MO Center= 6.4D-02, -1.2D-02, -2.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 -0.267226 12 F s 296 -0.258302 11 F s
122 0.243781 5 F s 151 0.233089 6 F s
329 -0.207493 12 F s 300 -0.201533 11 F s
126 0.194297 5 F s 155 0.187996 6 F s
101 0.130752 4 C s 93 0.128443 4 C s
Vector 20 Occ=2.000000D+00 E=-1.313703D+00
MO Center= 1.5D-02, 4.3D-02, -7.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.257516 8 F s 238 0.244315 9 F s
325 -0.201726 12 F s 213 0.190514 8 F s
6 -0.185452 1 F s 242 0.185174 9 F s
64 -0.172059 3 F s 122 -0.162165 5 F s
329 -0.147347 12 F s 10 -0.142492 1 F s
Vector 21 Occ=2.000000D+00 E=-1.303853D+00
MO Center= -1.3D+00, 1.0D+00, -9.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.322972 3 F s 6 0.310541 1 F s
68 0.239460 3 F s 10 0.230945 1 F s
122 -0.203735 5 F s 151 -0.176960 6 F s
126 -0.149616 5 F s 35 0.128083 2 C s
155 -0.127377 6 F s 238 0.117522 9 F s
Vector 22 Occ=2.000000D+00 E=-1.280403D+00
MO Center= 4.6D-01, -3.9D-01, 1.6D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 0.386143 16 F s 383 -0.333274 14 F s
445 0.270668 16 F s 387 -0.228816 14 F s
296 -0.190172 11 F s 325 0.166490 12 F s
300 -0.134661 11 F s 437 -0.127788 16 F s
329 0.116638 12 F s 379 0.110060 14 F s
Vector 23 Occ=2.000000D+00 E=-1.276139D+00
MO Center= 1.1D+00, -3.1D-01, 2.3D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 0.473162 15 F s 416 0.330770 15 F s
383 -0.280044 14 F s 387 -0.200631 14 F s
441 -0.173403 16 F s 408 -0.156162 15 F s
445 -0.122580 16 F s 275 -0.104629 10 C s
407 -0.101489 15 F s 379 0.092705 14 F s
Vector 24 Occ=2.000000D+00 E=-1.269897D+00
MO Center= 5.3D-01, -5.5D-01, -5.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.292803 8 F s 238 -0.283305 9 F s
213 0.215723 8 F s 242 -0.212478 9 F s
296 0.209090 11 F s 325 -0.181603 12 F s
151 -0.168645 6 F s 383 -0.165577 14 F s
300 0.158628 11 F s 329 -0.138404 12 F s
Vector 25 Occ=2.000000D+00 E=-1.265991D+00
MO Center= 7.4D-01, -5.8D-02, -1.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.313665 11 F s 325 -0.295970 12 F s
300 0.224399 11 F s 329 -0.215262 12 F s
209 -0.194724 8 F s 151 0.181854 6 F s
441 0.165593 16 F s 213 -0.148324 8 F s
122 -0.145514 5 F s 238 0.135172 9 F s
Vector 26 Occ=2.000000D+00 E=-1.261865D+00
MO Center= -7.7D-01, -5.6D-01, -1.1D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.320111 5 F s 151 -0.314958 6 F s
238 0.245212 9 F s 126 0.235193 5 F s
155 -0.229114 6 F s 209 -0.219067 8 F s
242 0.176133 9 F s 213 -0.158751 8 F s
64 -0.110376 3 F s 118 -0.106255 5 F s
Vector 27 Occ=2.000000D+00 E=-1.248479D+00
MO Center= -1.4D+00, 1.5D+00, -9.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.395961 1 F s 64 -0.392611 3 F s
10 0.277313 1 F s 68 -0.272673 3 F s
151 0.141427 6 F s 122 -0.139361 5 F s
2 -0.130636 1 F s 60 0.129355 3 F s
126 -0.105205 5 F s 155 0.103930 6 F s
Vector 28 Occ=2.000000D+00 E=-8.610361D-01
MO Center= 2.1D-01, -1.9D-01, -2.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.290911 7 C s 267 0.277016 10 C s
93 0.229803 4 C s 275 -0.205506 10 C s
362 0.150408 13 C s 43 0.148663 2 C s
101 -0.144383 4 C s 354 0.143369 13 C s
209 -0.122540 8 F s 238 -0.120288 9 F s
Vector 29 Occ=2.000000D+00 E=-8.208678D-01
MO Center= -3.0D-01, 9.6D-02, -1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.285189 4 C s 267 -0.245547 10 C s
35 0.231933 2 C s 354 -0.221483 13 C s
101 -0.193079 4 C s 275 0.171081 10 C s
151 -0.122906 6 F s 122 -0.109017 5 F s
155 -0.104959 6 F s 296 0.105233 11 F s
Vector 30 Occ=2.000000D+00 E=-7.751380D-01
MO Center= -1.4D-01, 5.8D-02, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.327756 7 C s 180 -0.292689 7 C s
35 0.254471 2 C s 354 0.248936 13 C s
362 -0.213717 13 C s 238 0.114058 9 F s
270 0.114064 10 C pz 209 0.112712 8 F s
213 0.104243 8 F s 412 -0.104577 15 F s
Vector 31 Occ=2.000000D+00 E=-7.338993D-01
MO Center= 4.1D-02, -1.4D-02, 1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.471315 10 C s 101 -0.322020 4 C s
362 -0.310511 13 C s 354 0.236474 13 C s
43 0.216785 2 C s 35 -0.207486 2 C s
267 -0.205015 10 C s 93 0.170234 4 C s
181 -0.121957 7 C px 412 -0.096639 15 F s
Vector 32 Occ=2.000000D+00 E=-6.972161D-01
MO Center= 1.4D-01, -1.6D-01, 2.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.444764 7 C s 101 0.421440 4 C s
275 0.334209 10 C s 93 -0.174026 4 C s
180 0.160245 7 C s 43 -0.155776 2 C s
362 -0.149345 13 C s 354 0.135915 13 C s
35 0.133424 2 C s 267 -0.130695 10 C s
Vector 33 Occ=2.000000D+00 E=-6.642326D-01
MO Center= 4.5D-02, -9.5D-02, 6.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.290960 4 C s 188 -0.272744 7 C s
275 0.219263 10 C s 43 -0.185914 2 C s
270 0.132442 10 C pz 357 -0.120556 13 C pz
93 -0.110801 4 C s 35 0.107183 2 C s
125 0.104963 5 F pz 94 0.104096 4 C px
Vector 34 Occ=2.000000D+00 E=-6.558571D-01
MO Center= 9.2D-01, -1.4D-01, 8.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.204825 7 C s 362 -0.195482 13 C s
275 0.148312 10 C s 413 0.135876 15 F px
415 0.119330 15 F pz 412 0.113373 15 F s
268 -0.112286 10 C px 357 -0.111783 13 C pz
327 0.108248 12 F py 416 0.107646 15 F s
Vector 35 Occ=2.000000D+00 E=-6.531834D-01
MO Center= 4.8D-01, -2.3D-01, 1.1D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.316236 7 C s 275 -0.254938 10 C s
442 0.189874 16 F px 446 0.142652 16 F px
385 -0.141583 14 F py 327 -0.137475 12 F py
356 0.135862 13 C py 438 0.132128 16 F px
355 -0.127919 13 C px 445 -0.125209 16 F s
Vector 36 Occ=2.000000D+00 E=-6.408132D-01
MO Center= -1.8D-01, -5.2D-01, -2.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.388607 4 C s 43 -0.287444 2 C s
211 -0.170937 8 F py 385 0.136669 14 F py
215 -0.135738 8 F py 125 0.126759 5 F pz
97 0.123012 4 C s 182 0.118723 7 C py
207 -0.118791 8 F py 442 -0.117973 16 F px
Vector 37 Occ=2.000000D+00 E=-6.344047D-01
MO Center= 2.4D-02, 1.2D-01, 1.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -0.320733 10 C s 188 0.301122 7 C s
184 0.126145 7 C s 37 0.121079 2 C py
95 -0.117665 4 C py 9 -0.112499 1 F pz
385 0.107873 14 F py 415 0.105774 15 F pz
13 -0.092831 1 F pz 327 -0.090834 12 F py
Vector 38 Occ=2.000000D+00 E=-6.314073D-01
MO Center= -4.1D-01, -1.6D-01, -1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.177417 4 C s 188 -0.150258 7 C s
96 -0.147984 4 C pz 153 0.120592 6 F py
123 -0.117629 5 F px 9 0.108986 1 F pz
183 -0.107823 7 C pz 413 0.106496 15 F px
154 0.104343 6 F pz 92 -0.098014 4 C pz
Vector 39 Occ=2.000000D+00 E=-6.139191D-01
MO Center= -2.9D-01, 3.1D-01, -6.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.204172 10 C s 67 0.118061 3 F pz
327 0.114595 12 F py 124 -0.113500 5 F py
38 -0.105808 2 C pz 43 -0.104220 2 C s
183 0.103740 7 C pz 66 -0.101492 3 F py
96 -0.101666 4 C pz 154 0.099389 6 F pz
Vector 40 Occ=2.000000D+00 E=-6.097075D-01
MO Center= 5.9D-01, 2.4D-01, 1.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.221421 11 F px 301 0.162883 11 F px
293 0.152668 11 F px 268 -0.151809 10 C px
101 -0.139655 4 C s 327 -0.139705 12 F py
300 0.121603 11 F s 275 0.115203 10 C s
154 0.107996 6 F pz 331 -0.101853 12 F py
Vector 41 Occ=2.000000D+00 E=-6.026055D-01
MO Center= -3.0D-02, -1.9D-01, -8.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.256718 4 C s 211 0.198226 8 F py
241 -0.177687 9 F pz 188 -0.159511 7 C s
215 0.142669 8 F py 182 -0.138252 7 C py
207 0.136473 8 F py 275 -0.136856 10 C s
9 0.130624 1 F pz 245 -0.130312 9 F pz
Vector 42 Occ=2.000000D+00 E=-5.875525D-01
MO Center= -1.3D+00, 8.0D-01, -9.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.210655 7 C s 67 -0.157247 3 F pz
66 0.148131 3 F py 38 0.135479 2 C pz
9 -0.126847 1 F pz 71 -0.119249 3 F pz
36 -0.113951 2 C px 70 0.113652 3 F py
125 0.111639 5 F pz 7 -0.110998 1 F px
Vector 43 Occ=2.000000D+00 E=-5.855645D-01
MO Center= -1.2D+00, 7.8D-01, -9.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.176027 2 C px 43 -0.173323 2 C s
39 -0.160986 2 C s 9 -0.132387 1 F pz
65 0.130352 3 F px 7 0.128439 1 F px
32 0.119101 2 C px 211 0.111720 8 F py
11 0.110617 1 F px 466 -0.109381 17 H s
Vector 44 Occ=2.000000D+00 E=-5.312107D-01
MO Center= 1.2D+00, -7.8D-02, 3.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.344821 10 C s 188 -0.271788 7 C s
101 0.204532 4 C s 326 0.195148 12 F px
362 -0.178710 13 C s 330 0.171823 12 F px
298 0.164103 11 F py 415 -0.162230 15 F pz
302 0.141945 11 F py 322 0.136894 12 F px
Vector 45 Occ=2.000000D+00 E=-5.231389D-01
MO Center= 1.4D-01, -3.7D-01, -1.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
444 0.179654 16 F pz 299 0.171769 11 F pz
448 0.161838 16 F pz 101 0.160545 4 C s
152 -0.150612 6 F px 303 0.149921 11 F pz
239 -0.142811 9 F px 43 -0.128321 2 C s
156 -0.126663 6 F px 440 0.126099 16 F pz
Vector 46 Occ=2.000000D+00 E=-5.167000D-01
MO Center= 7.5D-01, -4.1D-01, 1.9D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
386 0.211580 14 F pz 414 -0.201241 15 F py
390 0.175726 14 F pz 418 -0.171148 15 F py
444 -0.163809 16 F pz 443 -0.153920 16 F py
275 -0.147480 10 C s 382 0.147407 14 F pz
410 -0.140422 15 F py 413 0.139903 15 F px
Vector 47 Occ=2.000000D+00 E=-5.163486D-01
MO Center= 8.9D-02, -4.8D-01, 1.0D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.504671 7 C s 101 -0.291971 4 C s
275 -0.255236 10 C s 384 -0.211064 14 F px
388 -0.176961 14 F px 443 -0.170132 16 F py
278 0.158009 10 C pz 380 -0.147013 14 F px
447 -0.147171 16 F py 328 0.132206 12 F pz
Vector 48 Occ=2.000000D+00 E=-5.075028D-01
MO Center= -1.1D-01, -3.1D-01, 2.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
384 0.186085 14 F px 153 0.164027 6 F py
388 0.159853 14 F px 157 0.141270 6 F py
380 0.130040 14 F px 212 0.125463 8 F pz
8 0.121097 1 F py 326 0.118479 12 F px
415 0.116580 15 F pz 149 0.114056 6 F py
Vector 49 Occ=2.000000D+00 E=-5.022809D-01
MO Center= -8.4D-03, 4.2D-01, -1.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.452907 4 C s 188 -0.440973 7 C s
328 0.248827 12 F pz 332 0.219647 12 F pz
189 0.213427 7 C px 102 0.186305 4 C px
324 0.174077 12 F pz 124 -0.147616 5 F py
8 -0.144402 1 F py 12 -0.124964 1 F py
Vector 50 Occ=2.000000D+00 E=-4.939595D-01
MO Center= 1.9D-02, 8.2D-02, -3.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.207127 7 C s 66 -0.171689 3 F py
210 0.159757 8 F px 70 -0.150745 3 F py
214 0.134518 8 F px 101 -0.126858 4 C s
328 -0.123914 12 F pz 62 -0.119769 3 F py
206 0.111445 8 F px 332 -0.109446 12 F pz
Vector 51 Occ=2.000000D+00 E=-4.876604D-01
MO Center= 4.3D-01, -1.5D-01, -4.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.591496 4 C s 188 -0.359536 7 C s
43 -0.278532 2 C s 275 0.274426 10 C s
299 -0.214542 11 F pz 239 -0.192238 9 F px
362 -0.188534 13 C s 303 -0.184990 11 F pz
243 -0.172730 9 F px 295 -0.149721 11 F pz
Vector 52 Occ=2.000000D+00 E=-4.855901D-01
MO Center= -4.9D-01, -4.8D-01, -5.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.406395 10 C s 101 -0.246913 4 C s
152 0.214701 6 F px 156 0.181398 6 F px
43 0.172327 2 C s 362 -0.161342 13 C s
124 0.155612 5 F py 148 0.149639 6 F px
123 -0.146114 5 F px 153 -0.140847 6 F py
Vector 53 Occ=2.000000D+00 E=-4.813396D-01
MO Center= 3.4D-02, -4.9D-02, 5.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.441394 10 C s 188 -0.328141 7 C s
413 -0.154879 15 F px 386 -0.145915 14 F pz
390 -0.135187 14 F pz 212 0.133044 8 F pz
414 -0.131180 15 F py 65 -0.128024 3 F px
417 -0.126359 15 F px 415 0.124970 15 F pz
Vector 54 Occ=2.000000D+00 E=-4.758610D-01
MO Center= 5.0D-01, -3.7D-01, 2.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.213289 8 F px 275 0.190929 10 C s
214 0.182072 8 F px 443 0.157129 16 F py
188 -0.148327 7 C s 206 0.148755 8 F px
447 0.135707 16 F py 362 -0.127952 13 C s
386 0.128068 14 F pz 298 0.123999 11 F py
Vector 55 Occ=2.000000D+00 E=-4.725255D-01
MO Center= -9.4D-02, 5.1D-01, 2.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.194206 10 C s 7 0.186863 1 F px
413 0.168884 15 F px 11 0.163683 1 F px
65 -0.157905 3 F px 417 0.143831 15 F px
69 -0.140887 3 F px 3 0.130564 1 F px
444 0.125602 16 F pz 240 -0.120841 9 F py
Vector 56 Occ=2.000000D+00 E=-4.671835D-01
MO Center= 3.3D-01, -2.1D-01, -6.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.378380 7 C s 298 0.147289 11 F py
240 -0.137794 9 F py 302 0.129741 11 F py
241 -0.124440 9 F pz 210 0.120472 8 F px
244 -0.119893 9 F py 152 -0.113300 6 F px
153 -0.109702 6 F py 212 -0.109568 8 F pz
Vector 57 Occ=2.000000D+00 E=-4.650830D-01
MO Center= 3.2D-01, -1.1D-01, -5.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.233969 10 C s 298 -0.213394 11 F py
302 -0.190920 11 F py 152 -0.181711 6 F px
326 0.171197 12 F px 156 -0.163057 6 F px
414 0.157067 15 F py 330 0.155835 12 F px
294 -0.148850 11 F py 418 0.139033 15 F py
Vector 58 Occ=2.000000D+00 E=-4.600390D-01
MO Center= 4.3D-01, -4.1D-01, -3.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.248828 9 F py 275 0.223179 10 C s
244 0.220217 9 F py 212 -0.186527 8 F pz
236 0.173397 9 F py 216 -0.166001 8 F pz
210 0.144382 8 F px 443 -0.141554 16 F py
214 0.132014 8 F px 208 -0.130232 8 F pz
Vector 59 Occ=2.000000D+00 E=-4.585851D-01
MO Center= -8.4D-03, 1.8D-01, -7.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.395909 10 C s 326 0.226598 12 F px
101 0.220487 4 C s 330 0.202155 12 F px
43 -0.189268 2 C s 362 -0.172062 13 C s
322 0.158529 12 F px 125 -0.146330 5 F pz
298 -0.143825 11 F py 188 -0.131366 7 C s
Vector 60 Occ=2.000000D+00 E=-4.544357D-01
MO Center= 3.9D-01, -2.3D-01, 1.2D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.321132 4 C s 188 -0.307288 7 C s
384 0.203770 14 F px 414 0.196804 15 F py
388 0.182874 14 F px 275 0.180668 10 C s
418 0.176187 15 F py 443 -0.174349 16 F py
447 -0.159259 16 F py 380 0.142003 14 F px
Vector 61 Occ=2.000000D+00 E=-4.495323D-01
MO Center= -7.9D-01, 3.1D-01, -4.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.160886 4 C s 124 -0.152913 5 F py
362 -0.148134 13 C s 66 0.147113 3 F py
128 -0.140201 5 F py 70 0.128875 3 F py
444 -0.127884 16 F pz 35 0.126272 2 C s
275 0.122519 10 C s 65 0.119207 3 F px
Vector 62 Occ=2.000000D+00 E=-4.470575D-01
MO Center= -1.3D+00, 1.0D+00, -7.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.214890 1 F py 67 -0.214646 3 F pz
12 0.192191 1 F py 71 -0.189278 3 F pz
9 -0.179449 1 F pz 13 -0.157255 1 F pz
4 0.150555 1 F py 63 -0.148603 3 F pz
153 -0.147699 6 F py 157 -0.128547 6 F py
Vector 63 Occ=2.000000D+00 E=-4.298622D-01
MO Center= -3.6D-01, 1.7D-01, -2.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -0.193366 10 C s 101 0.188288 4 C s
7 -0.162350 1 F px 123 -0.148710 5 F px
11 -0.142766 1 F px 239 0.136067 9 F px
127 -0.132196 5 F px 243 0.126351 9 F px
444 -0.125004 16 F pz 65 -0.118535 3 F px
Vector 64 Occ=2.000000D+00 E=-3.985021D-01
MO Center= 4.1D-01, 1.7D-01, 6.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.180722 10 C pz 328 -0.165055 12 F pz
332 -0.157200 12 F pz 299 -0.155466 11 F pz
303 -0.153651 11 F pz 101 0.137606 4 C s
362 0.132099 13 C s 188 -0.127846 7 C s
275 -0.127175 10 C s 266 0.123225 10 C pz
Vector 65 Occ=2.000000D+00 E=-3.745968D-01
MO Center= -9.5D-01, 3.5D-01, -9.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.149113 4 C py 181 0.144781 7 C px
43 0.139598 2 C s 94 -0.137350 4 C px
101 -0.135566 4 C s 7 -0.134553 1 F px
65 -0.134311 3 F px 36 0.131719 2 C px
11 -0.127993 1 F px 99 0.126412 4 C py
Vector 66 Occ=0.000000D+00 E=-1.400727D-02
MO Center= 1.4D-01, 2.4D-01, -8.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 2.200150 10 C s 362 -2.085238 13 C s
188 1.754403 7 C s 101 -1.624875 4 C s
468 -0.793042 17 H s 189 -0.776176 7 C px
276 -0.616563 10 C px 102 -0.560939 4 C px
44 -0.518276 2 C px 365 0.434087 13 C pz
Vector 67 Occ=0.000000D+00 E=-1.192948D-02
MO Center= -1.7D-01, -1.5D-01, -4.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.500357 4 C s 43 2.487121 2 C s
362 0.992966 13 C s 188 -0.825523 7 C s
103 -0.781102 4 C py 45 -0.716734 2 C py
468 -0.515302 17 H s 190 -0.472394 7 C py
184 0.464407 7 C s 278 -0.445688 10 C pz
Vector 68 Occ=0.000000D+00 E= 3.691401D-03
MO Center= -2.2D+00, 2.1D-01, -9.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.010330 4 C s 468 2.995713 17 H s
43 -2.412987 2 C s 275 -2.250860 10 C s
188 -2.191112 7 C s 362 2.135420 13 C s
44 1.417190 2 C px 358 0.978293 13 C s
276 0.775661 10 C px 189 0.758823 7 C px
Vector 69 Occ=0.000000D+00 E= 1.345214D-02
MO Center= -3.4D-01, 5.2D-01, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -3.780223 10 C s 43 3.585394 2 C s
188 2.955344 7 C s 362 2.315735 13 C s
468 -1.968751 17 H s 101 -1.801368 4 C s
358 1.247394 13 C s 276 1.167256 10 C px
277 0.794100 10 C py 420 -0.741888 15 F s
Vector 70 Occ=0.000000D+00 E= 3.192359D-02
MO Center= -3.0D-01, -1.1D-01, -7.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.234413 4 C s 43 -5.341740 2 C s
103 2.012677 4 C py 362 -1.968274 13 C s
191 1.482679 7 C pz 45 1.297575 2 C py
188 1.253917 7 C s 44 -1.072860 2 C px
102 0.896181 4 C px 184 -0.885743 7 C s
Vector 71 Occ=0.000000D+00 E= 3.909289D-02
MO Center= -6.8D-02, -2.8D-01, 1.2D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.129165 10 C s 362 -3.125765 13 C s
365 1.994027 13 C pz 358 1.813867 13 C s
101 1.635909 4 C s 43 -1.185542 2 C s
278 1.061933 10 C pz 276 -0.931201 10 C px
188 0.917450 7 C s 103 0.840893 4 C py
Vector 72 Occ=0.000000D+00 E= 3.972679D-02
MO Center= -2.6D-01, 7.6D-01, -5.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 7.254423 13 C s 101 6.858486 4 C s
275 -6.714783 10 C s 188 -4.851609 7 C s
278 -2.652083 10 C pz 365 -2.371953 13 C pz
43 -2.066084 2 C s 190 -1.954444 7 C py
103 1.780540 4 C py 277 1.591930 10 C py
Vector 73 Occ=0.000000D+00 E= 4.926189D-02
MO Center= 4.8D-01, -2.5D-01, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -10.855263 10 C s 188 10.508430 7 C s
43 -7.298546 2 C s 362 3.891598 13 C s
191 3.094108 7 C pz 103 2.929555 4 C py
276 2.572490 10 C px 101 2.486495 4 C s
189 -1.661514 7 C px 45 1.628412 2 C py
Vector 74 Occ=0.000000D+00 E= 5.301019D-02
MO Center= -1.4D-01, 6.0D-01, 5.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.642608 4 C s 275 -4.990418 10 C s
43 -4.721823 2 C s 362 2.245170 13 C s
468 1.537998 17 H s 363 1.428869 13 C px
103 1.407640 4 C py 277 1.352514 10 C py
276 1.337914 10 C px 39 -1.096378 2 C s
Vector 75 Occ=0.000000D+00 E= 6.537463D-02
MO Center= 2.8D-01, 2.0D-01, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.952016 10 C s 362 -3.216868 13 C s
276 -2.686708 10 C px 189 -1.515626 7 C px
101 -1.365523 4 C s 102 -1.315145 4 C px
190 -1.166017 7 C py 45 1.142203 2 C py
271 -0.961979 10 C s 363 0.956523 13 C px
Vector 76 Occ=0.000000D+00 E= 6.719870D-02
MO Center= -3.9D-02, -6.9D-01, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.416346 7 C s 101 -16.124370 4 C s
275 -11.505017 10 C s 43 7.051727 2 C s
102 -3.472040 4 C px 190 3.180126 7 C py
103 -3.163202 4 C py 276 2.855233 10 C px
191 2.655130 7 C pz 362 2.636223 13 C s
Vector 77 Occ=0.000000D+00 E= 7.186502D-02
MO Center= -2.2D-01, -3.2D-01, -6.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.279998 10 C s 101 5.925741 4 C s
188 -5.450091 7 C s 362 -5.077873 13 C s
191 -2.637956 7 C pz 104 2.551112 4 C pz
43 -2.306515 2 C s 365 1.934910 13 C pz
277 -1.829725 10 C py 46 -1.423678 2 C pz
Vector 78 Occ=0.000000D+00 E= 7.663320D-02
MO Center= -4.3D-01, 1.9D-01, 7.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.339884 4 C s 43 -15.116680 2 C s
188 -11.792042 7 C s 275 6.408177 10 C s
103 5.146371 4 C py 45 3.276516 2 C py
468 2.829016 17 H s 190 -2.364661 7 C py
276 -2.231397 10 C px 97 -1.813198 4 C s
Vector 79 Occ=0.000000D+00 E= 8.935297D-02
MO Center= 1.8D-01, -5.3D-01, -5.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.772934 4 C pz 276 1.747151 10 C px
363 -1.678992 13 C px 190 -1.444880 7 C py
364 1.307467 13 C py 46 -1.291480 2 C pz
43 1.148845 2 C s 191 1.041576 7 C pz
102 0.876710 4 C px 246 0.839754 9 F s
Vector 80 Occ=0.000000D+00 E= 9.551875D-02
MO Center= 5.6D-01, -8.5D-02, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.501519 2 C s 277 -3.427547 10 C py
188 -3.247437 7 C s 362 3.017993 13 C s
101 -2.653798 4 C s 468 -2.260856 17 H s
365 -1.895655 13 C pz 190 1.790591 7 C py
184 -1.739492 7 C s 45 -1.474799 2 C py
Vector 81 Occ=0.000000D+00 E= 1.000409D-01
MO Center= -6.4D-01, 1.8D-01, -3.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.390192 10 C s 362 -4.288734 13 C s
43 -3.680934 2 C s 102 -3.260859 4 C px
277 -2.740303 10 C py 45 2.584797 2 C py
191 -2.526625 7 C pz 189 -2.369439 7 C px
365 2.286974 13 C pz 104 1.868211 4 C pz
Vector 82 Occ=0.000000D+00 E= 1.046216D-01
MO Center= -3.2D-01, 3.4D-01, -4.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.169137 4 C s 275 -11.538730 10 C s
43 -5.156106 2 C s 102 5.012329 4 C px
44 -4.068242 2 C px 276 3.640811 10 C px
277 2.895350 10 C py 278 2.539989 10 C pz
468 -2.034891 17 H s 45 1.593300 2 C py
Vector 83 Occ=0.000000D+00 E= 1.072071D-01
MO Center= 3.1D-02, -2.8D-01, -3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.552804 4 C s 188 -15.274528 7 C s
275 11.471288 10 C s 43 -8.782497 2 C s
362 -6.113603 13 C s 104 -2.716446 4 C pz
45 2.679840 2 C py 363 -2.567066 13 C px
189 2.355179 7 C px 278 1.909370 10 C pz
Vector 84 Occ=0.000000D+00 E= 1.123666D-01
MO Center= -1.8D-01, 9.1D-02, 6.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 18.589489 10 C s 362 -11.628159 13 C s
43 9.066862 2 C s 101 -8.609824 4 C s
365 4.353081 13 C pz 468 -3.706995 17 H s
188 -3.088514 7 C s 276 -2.564925 10 C px
189 -1.789738 7 C px 104 -1.753890 4 C pz
Vector 85 Occ=0.000000D+00 E= 1.188031D-01
MO Center= -1.2D+00, 6.1D-01, -2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -9.382340 4 C s 43 9.146381 2 C s
188 4.140122 7 C s 45 -2.465150 2 C py
362 -2.373312 13 C s 278 1.832953 10 C pz
46 1.551979 2 C pz 364 -1.480753 13 C py
468 -1.326583 17 H s 189 -1.174425 7 C px
Vector 86 Occ=0.000000D+00 E= 1.232763D-01
MO Center= -2.5D+00, 7.7D-01, -1.2D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.904458 10 C s 101 11.745214 4 C s
468 -7.445815 17 H s 362 -6.588032 13 C s
43 -4.814509 2 C s 44 -4.572798 2 C px
103 4.165488 4 C py 102 -3.991104 4 C px
45 3.599163 2 C py 276 -3.144817 10 C px
Vector 87 Occ=0.000000D+00 E= 1.283238D-01
MO Center= -1.7D-01, 2.2D-01, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 31.366521 10 C s 188 -22.829926 7 C s
362 -21.075493 13 C s 101 15.726561 4 C s
43 -9.903866 2 C s 191 -6.797131 7 C pz
278 6.760518 10 C pz 365 4.731523 13 C pz
276 -4.504705 10 C px 104 4.167435 4 C pz
Vector 88 Occ=0.000000D+00 E= 1.408125D-01
MO Center= 3.6D-01, -1.5D-01, -6.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.806014 4 C s 189 15.137099 7 C px
188 -14.886662 7 C s 275 -12.609111 10 C s
102 7.327464 4 C px 43 -4.676664 2 C s
278 4.542897 10 C pz 191 3.481834 7 C pz
190 3.371550 7 C py 103 -3.348886 4 C py
Vector 89 Occ=0.000000D+00 E= 1.496627D-01
MO Center= 9.5D-03, -1.3D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 63.703072 7 C s 275 -36.524238 10 C s
101 -17.768517 4 C s 278 13.408507 10 C pz
191 10.458062 7 C pz 102 -8.892220 4 C px
276 8.057942 10 C px 190 7.061865 7 C py
362 -6.030977 13 C s 104 -5.166477 4 C pz
Vector 90 Occ=0.000000D+00 E= 1.564956D-01
MO Center= 1.9D-01, 1.8D-02, 7.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 25.953968 13 C s 43 -17.977218 2 C s
275 -16.303616 10 C s 278 -11.836759 10 C pz
103 8.964731 4 C py 102 -8.803908 4 C px
189 -8.203453 7 C px 365 -6.130993 13 C pz
190 -5.454241 7 C py 45 4.964609 2 C py
Vector 91 Occ=0.000000D+00 E= 1.604375D-01
MO Center= 4.7D-01, -1.5D-01, -5.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.790262 4 C s 275 -35.710320 10 C s
188 -20.519653 7 C s 189 14.174176 7 C px
362 13.560793 13 C s 102 9.910572 4 C px
277 7.283427 10 C py 191 6.957968 7 C pz
190 -4.843773 7 C py 276 4.202076 10 C px
Vector 92 Occ=0.000000D+00 E= 1.643110D-01
MO Center= 3.6D-01, -2.1D-02, 1.1D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.012864 2 C s 275 -15.160445 10 C s
188 14.462140 7 C s 278 9.960229 10 C pz
362 -8.814509 13 C s 189 7.625239 7 C px
103 -6.958428 4 C py 101 -6.357114 4 C s
191 6.109023 7 C pz 102 5.393319 4 C px
Vector 93 Occ=0.000000D+00 E= 1.723175D-01
MO Center= -6.3D-01, -2.7D-01, -6.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.907306 2 C s 101 -26.018966 4 C s
188 -24.997251 7 C s 103 -12.630079 4 C py
362 12.016669 13 C s 45 -6.972611 2 C py
191 -6.698133 7 C pz 365 -3.786611 13 C pz
130 3.569363 5 F s 189 3.536525 7 C px
Vector 94 Occ=0.000000D+00 E= 1.813641D-01
MO Center= 1.7D-01, -2.3D-01, 6.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.358459 7 C s 101 -17.441911 4 C s
362 -16.150684 13 C s 43 10.806368 2 C s
278 8.046266 10 C pz 103 -5.051911 4 C py
365 3.987384 13 C pz 190 3.921546 7 C py
45 -2.328545 2 C py 191 2.339159 7 C pz
Vector 95 Occ=0.000000D+00 E= 1.852977D-01
MO Center= -2.5D-01, 9.3D-02, 1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 25.630650 13 C s 188 22.231586 7 C s
275 -20.497443 10 C s 101 -18.193692 4 C s
102 -10.360616 4 C px 43 -9.988792 2 C s
189 -9.640122 7 C px 278 -8.200018 10 C pz
365 -6.352034 13 C pz 103 4.876229 4 C py
Vector 96 Occ=0.000000D+00 E= 1.890527D-01
MO Center= -3.5D-01, 4.8D-01, -4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 38.318352 10 C s 101 26.128182 4 C s
188 -23.833735 7 C s 43 -18.058338 2 C s
362 -17.603383 13 C s 276 -6.594951 10 C px
103 5.310188 4 C py 44 -4.518438 2 C px
365 4.406781 13 C pz 45 4.086319 2 C py
Vector 97 Occ=0.000000D+00 E= 2.036260D-01
MO Center= -1.5D+00, 4.4D-01, -1.2D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.721354 4 C s 43 -27.872490 2 C s
188 -23.520019 7 C s 362 9.369093 13 C s
103 8.467061 4 C py 275 -6.158142 10 C s
45 6.044626 2 C py 278 -5.073694 10 C pz
102 5.021380 4 C px 190 -3.543259 7 C py
Vector 98 Occ=0.000000D+00 E= 2.111116D-01
MO Center= -3.5D-01, 1.0D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.106471 4 C s 188 -8.845076 7 C s
43 -5.378615 2 C s 102 4.484823 4 C px
362 -4.401276 13 C s 189 4.234471 7 C px
39 -4.004805 2 C s 468 3.660482 17 H s
184 -3.437060 7 C s 358 -2.851170 13 C s
Vector 99 Occ=0.000000D+00 E= 2.158547D-01
MO Center= 6.0D-01, -2.9D-01, 4.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 36.238614 10 C s 188 -23.526589 7 C s
362 -19.120858 13 C s 43 11.506951 2 C s
276 -5.500377 10 C px 103 -4.982908 4 C py
365 4.262520 13 C pz 191 -3.984268 7 C pz
277 -3.961132 10 C py 102 3.593021 4 C px
Vector 100 Occ=0.000000D+00 E= 2.228588D-01
MO Center= -6.2D-01, 5.0D-01, -4.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.842109 4 C s 43 -6.589468 2 C s
188 -6.396455 7 C s 102 2.711985 4 C px
189 2.610539 7 C px 271 -2.250740 10 C s
358 1.989333 13 C s 159 -1.822843 6 F s
45 1.763408 2 C py 97 -1.539949 4 C s
Vector 101 Occ=0.000000D+00 E= 2.308642D-01
MO Center= 6.0D-01, -7.2D-02, 2.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 28.900287 7 C s 275 -21.668725 10 C s
101 -11.605480 4 C s 191 6.298447 7 C pz
43 5.392104 2 C s 278 4.594522 10 C pz
271 -4.062547 10 C s 190 3.294079 7 C py
277 3.266541 10 C py 104 -2.737294 4 C pz
Vector 102 Occ=0.000000D+00 E= 2.332661D-01
MO Center= -3.5D-01, 1.9D-01, 5.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.007222 4 C s 188 -18.360807 7 C s
43 -13.717605 2 C s 189 5.437689 7 C px
102 4.777792 4 C px 362 4.091099 13 C s
358 3.401442 13 C s 45 3.122525 2 C py
275 -2.339493 10 C s 103 2.160112 4 C py
Vector 103 Occ=0.000000D+00 E= 2.384540D-01
MO Center= -3.4D-01, -9.7D-02, -8.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.326084 10 C s 188 9.868775 7 C s
362 -8.041888 13 C s 43 -7.467270 2 C s
97 -5.776184 4 C s 101 -5.369795 4 C s
189 -5.308638 7 C px 39 4.640549 2 C s
102 -3.265385 4 C px 103 2.698704 4 C py
Vector 104 Occ=0.000000D+00 E= 2.444827D-01
MO Center= 3.3D-01, -1.6D-01, 1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 22.040476 10 C s 362 -13.433185 13 C s
358 8.744363 13 C s 188 5.884710 7 C s
101 -5.361574 4 C s 365 4.019351 13 C pz
276 -3.772248 10 C px 189 -3.252335 7 C px
278 2.848461 10 C pz 420 -2.786186 15 F s
Vector 105 Occ=0.000000D+00 E= 2.495860D-01
MO Center= -7.4D-02, 5.1D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.627579 4 C s 43 -7.650131 2 C s
275 -7.178537 10 C s 188 -6.434682 7 C s
358 -4.942582 13 C s 189 4.239628 7 C px
277 2.910742 10 C py 39 2.805697 2 C s
102 2.667733 4 C px 103 2.556391 4 C py
Vector 106 Occ=0.000000D+00 E= 2.501173D-01
MO Center= 4.2D-02, 2.5D-01, 4.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.846963 4 C s 43 -13.913875 2 C s
275 -11.596196 10 C s 188 8.434439 7 C s
103 3.978208 4 C py 45 3.378787 2 C py
97 -3.277156 4 C s 191 2.734091 7 C pz
276 2.491952 10 C px 278 2.314427 10 C pz
Vector 107 Occ=0.000000D+00 E= 2.623027D-01
MO Center= 2.3D-02, -7.0D-01, -4.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.097879 4 C s 275 -7.682436 10 C s
43 -6.563164 2 C s 184 -6.269739 7 C s
358 5.753658 13 C s 188 -4.043387 7 C s
362 4.046787 13 C s 97 -3.186494 4 C s
246 2.627613 9 F s 189 2.380621 7 C px
Vector 108 Occ=0.000000D+00 E= 2.697559D-01
MO Center= 2.5D-01, -3.1D-01, -4.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 34.603914 4 C s 188 -19.188700 7 C s
43 -18.356188 2 C s 275 8.802353 10 C s
362 -6.841085 13 C s 189 5.637745 7 C px
184 5.314596 7 C s 102 4.794973 4 C px
103 4.529396 4 C py 45 3.865912 2 C py
Vector 109 Occ=0.000000D+00 E= 2.742287D-01
MO Center= 3.8D-01, 7.6D-01, -1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.364297 7 C s 101 -19.363044 4 C s
275 -13.555112 10 C s 43 9.786401 2 C s
271 5.972832 10 C s 362 4.208327 13 C s
276 3.464867 10 C px 39 -3.284789 2 C s
190 2.762839 7 C py 467 -2.389036 17 H s
Vector 110 Occ=0.000000D+00 E= 2.787754D-01
MO Center= -6.6D-02, -3.7D-01, -2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 34.437833 10 C s 362 -18.645028 13 C s
101 -11.226005 4 C s 188 -5.348776 7 C s
365 5.362324 13 C pz 191 -5.099646 7 C pz
276 -4.897901 10 C px 189 -4.841758 7 C px
277 -4.278459 10 C py 358 3.768575 13 C s
Vector 111 Occ=0.000000D+00 E= 2.922693D-01
MO Center= 1.3D-02, 3.4D-01, -1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.303824 4 C s 188 -21.856257 7 C s
275 -13.808643 10 C s 189 8.871652 7 C px
39 -7.991682 2 C s 102 7.289153 4 C px
468 4.947421 17 H s 271 -4.869195 10 C s
44 4.223381 2 C px 304 3.607584 11 F s
Vector 112 Occ=0.000000D+00 E= 3.026391D-01
MO Center= -4.4D-01, -3.9D-01, -1.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 31.743292 7 C s 275 -19.254131 10 C s
101 -9.369018 4 C s 191 6.710144 7 C pz
278 5.576053 10 C pz 362 -4.821540 13 C s
97 4.470589 4 C s 276 4.294532 10 C px
190 4.183809 7 C py 102 -3.265534 4 C px
Vector 113 Occ=0.000000D+00 E= 3.068535D-01
MO Center= 1.2D-01, -3.0D-01, 3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.807374 7 C s 101 15.388098 4 C s
275 -13.217215 10 C s 43 -8.867045 2 C s
191 5.197508 7 C pz 97 5.143491 4 C s
271 4.507691 10 C s 103 4.385194 4 C py
184 -4.291123 7 C s 278 3.493416 10 C pz
Vector 114 Occ=0.000000D+00 E= 3.124205D-01
MO Center= 2.1D-01, -4.0D-01, -5.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.857514 7 C s 275 -4.926741 10 C s
101 -4.263105 4 C s 184 3.946769 7 C s
189 -3.291669 7 C px 43 -2.988351 2 C s
191 2.802752 7 C pz 190 2.342359 7 C py
246 -1.964241 9 F s 103 1.952512 4 C py
Vector 115 Occ=0.000000D+00 E= 3.148499D-01
MO Center= 3.9D-01, 2.7D-01, -8.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.562869 10 C s 101 -5.517105 4 C s
276 -4.066683 10 C px 358 3.418357 13 C s
188 -3.100657 7 C s 362 -2.951334 13 C s
39 -2.908520 2 C s 102 -2.351619 4 C px
104 -2.213487 4 C pz 190 -1.951331 7 C py
Vector 116 Occ=0.000000D+00 E= 3.194223D-01
MO Center= 8.0D-01, 2.7D-01, 1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.616461 10 C s 101 -8.111930 4 C s
362 -4.046039 13 C s 276 -3.752154 10 C px
184 -2.945965 7 C s 188 2.933250 7 C s
189 -2.925825 7 C px 391 -2.600901 14 F s
271 2.141742 10 C s 277 -2.113496 10 C py
Vector 117 Occ=0.000000D+00 E= 3.260281D-01
MO Center= 5.8D-01, 2.6D-01, 1.3D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -3.583528 13 C s 101 -3.443641 4 C s
44 3.261931 2 C px 184 -2.554400 7 C s
39 -2.204911 2 C s 468 2.162638 17 H s
275 1.990450 10 C s 97 1.884288 4 C s
190 -1.756910 7 C py 188 -1.740011 7 C s
Vector 118 Occ=0.000000D+00 E= 3.293686D-01
MO Center= 3.5D-01, -3.5D-01, 8.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.726116 4 C s 188 4.652094 7 C s
362 -4.576888 13 C s 43 -4.116858 2 C s
278 2.645432 10 C pz 271 1.988525 10 C s
39 -1.970989 2 C s 275 -1.747340 10 C s
102 1.609836 4 C px 363 -1.513782 13 C px
Vector 119 Occ=0.000000D+00 E= 3.335908D-01
MO Center= 4.5D-01, 1.5D-01, 3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.803572 4 C s 362 -8.939770 13 C s
278 6.804100 10 C pz 102 4.428499 4 C px
43 -3.197933 2 C s 189 3.021658 7 C px
97 2.942867 4 C s 159 -2.367426 6 F s
271 -2.354234 10 C s 190 2.303441 7 C py
Vector 120 Occ=0.000000D+00 E= 3.408248D-01
MO Center= -2.5D-01, -3.1D-01, -5.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 13.955288 13 C s 275 -12.630384 10 C s
101 6.873782 4 C s 188 -5.910561 7 C s
278 -3.947900 10 C pz 102 3.626053 4 C px
277 3.226583 10 C py 365 -2.913687 13 C pz
304 2.394051 11 F s 44 -2.066718 2 C px
Vector 121 Occ=0.000000D+00 E= 3.504260D-01
MO Center= -1.8D-01, -5.1D-01, -7.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.283752 2 C s 101 -8.386415 4 C s
275 -6.328669 10 C s 188 3.360481 7 C s
103 -2.662571 4 C py 39 2.423712 2 C s
102 2.116443 4 C px 45 -1.741659 2 C py
191 1.706062 7 C pz 184 -1.624555 7 C s
Vector 122 Occ=0.000000D+00 E= 3.540052D-01
MO Center= -2.6D-01, 7.7D-01, -6.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.428794 2 C s 362 -2.840757 13 C s
271 2.713367 10 C s 191 -2.416296 7 C pz
44 2.351206 2 C px 101 -2.315181 4 C s
190 2.138973 7 C py 102 -1.927628 4 C px
449 1.893581 16 F s 278 1.863626 10 C pz
Vector 123 Occ=0.000000D+00 E= 3.547945D-01
MO Center= -3.4D-01, 2.0D-01, -4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 3.609370 13 C s 43 -3.139681 2 C s
102 -3.005340 4 C px 14 2.710292 1 F s
188 2.644212 7 C s 97 2.523194 4 C s
104 -2.534552 4 C pz 468 -2.166394 17 H s
278 -2.148585 10 C pz 44 -2.077357 2 C px
Vector 124 Occ=0.000000D+00 E= 3.615046D-01
MO Center= -4.5D-02, -3.7D-01, 1.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 5.179525 7 C pz 43 3.617776 2 C s
189 3.459587 7 C px 101 -2.478579 4 C s
104 -2.451291 4 C pz 278 -2.422159 10 C pz
333 -2.196242 12 F s 103 -2.161318 4 C py
276 -2.083612 10 C px 39 -2.034403 2 C s
Vector 125 Occ=0.000000D+00 E= 3.664595D-01
MO Center= -2.5D-01, -4.1D-01, -4.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.807160 10 C s 101 5.050699 4 C s
102 -4.313426 4 C px 43 -4.085351 2 C s
362 -4.078024 13 C s 188 -3.884917 7 C s
278 3.663941 10 C pz 190 -3.171817 7 C py
103 2.790860 4 C py 189 2.677520 7 C px
Vector 126 Occ=0.000000D+00 E= 3.709792D-01
MO Center= 2.1D-02, 1.1D-01, 1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.579177 4 C s 43 -9.235726 2 C s
97 5.407610 4 C s 39 -4.952019 2 C s
103 4.620054 4 C py 277 4.637443 10 C py
278 4.209721 10 C pz 362 -3.886174 13 C s
364 -3.259129 13 C py 189 3.066267 7 C px
Vector 127 Occ=0.000000D+00 E= 3.756254D-01
MO Center= -8.7D-01, 4.4D-01, -9.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 10.498528 13 C s 275 -8.994416 10 C s
43 -7.699883 2 C s 468 4.256962 17 H s
365 -3.230196 13 C pz 184 3.207751 7 C s
101 3.019635 4 C s 97 -2.799336 4 C s
44 2.340134 2 C px 190 2.298180 7 C py
Vector 128 Occ=0.000000D+00 E= 3.816274D-01
MO Center= 6.5D-02, 1.8D-01, -2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.520847 10 C s 362 -6.813732 13 C s
276 -5.863476 10 C px 104 5.162384 4 C pz
101 4.887573 4 C s 43 -4.419385 2 C s
184 -3.923278 7 C s 189 3.888921 7 C px
271 3.209620 10 C s 188 -3.169021 7 C s
Vector 129 Occ=0.000000D+00 E= 3.862088D-01
MO Center= -1.7D-01, 3.5D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.247778 2 C s 362 -7.283193 13 C s
189 5.966592 7 C px 104 -4.622696 4 C pz
101 -4.500063 4 C s 275 4.447768 10 C s
103 -4.278977 4 C py 278 4.158197 10 C pz
39 3.587951 2 C s 14 -2.820073 1 F s
Vector 130 Occ=0.000000D+00 E= 3.924570D-01
MO Center= -4.9D-01, 3.3D-01, -4.4D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.179865 4 C s 43 -17.951153 2 C s
275 -8.873966 10 C s 358 -3.900213 13 C s
271 3.757794 10 C s 189 3.605400 7 C px
420 3.524203 15 F s 102 3.455974 4 C px
45 2.784619 2 C py 362 -2.689657 13 C s
Vector 131 Occ=0.000000D+00 E= 4.028440D-01
MO Center= 3.2D-02, -3.1D-01, -5.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 40.140135 7 C s 43 -18.065650 2 C s
362 -12.974210 13 C s 189 -6.666990 7 C px
102 -6.471829 4 C px 103 6.336950 4 C py
191 5.675228 7 C pz 101 -5.585769 4 C s
275 -3.831027 10 C s 45 3.548584 2 C py
Vector 132 Occ=0.000000D+00 E= 4.063538D-01
MO Center= -5.9D-02, 1.6D-02, -5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 22.362642 10 C s 188 -15.335828 7 C s
189 -12.170567 7 C px 278 -11.311611 10 C pz
190 -8.265050 7 C py 43 -8.089824 2 C s
103 6.635492 4 C py 191 -5.605560 7 C pz
101 -5.407409 4 C s 102 -3.718058 4 C px
Vector 133 Occ=0.000000D+00 E= 4.132928D-01
MO Center= 2.5D-02, 2.5D-01, -1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 42.040565 7 C s 101 -32.125757 4 C s
275 -27.286780 10 C s 43 20.248568 2 C s
362 8.451748 13 C s 191 7.064868 7 C pz
276 4.317777 10 C px 45 -4.179811 2 C py
104 -3.883808 4 C pz 190 3.696281 7 C py
Vector 134 Occ=0.000000D+00 E= 4.170018D-01
MO Center= 4.9D-02, 1.2D-01, -5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 47.207864 4 C s 188 -26.231486 7 C s
275 -15.706294 10 C s 43 -14.543325 2 C s
362 13.429865 13 C s 189 7.608654 7 C px
102 6.172044 4 C px 278 -6.167728 10 C pz
103 6.032912 4 C py 277 4.844073 10 C py
Vector 135 Occ=0.000000D+00 E= 4.220973D-01
MO Center= 3.2D-01, -4.4D-01, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 29.427600 7 C s 101 -26.137614 4 C s
43 10.065669 2 C s 275 -8.431059 10 C s
271 6.663415 10 C s 190 6.075293 7 C py
103 -5.207027 4 C py 184 -4.346409 7 C s
304 -4.280960 11 F s 189 -3.798221 7 C px
Vector 136 Occ=0.000000D+00 E= 4.284211D-01
MO Center= 2.4D-01, -1.1D-01, -1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 36.498914 7 C s 101 -30.993840 4 C s
275 -17.750599 10 C s 43 10.943479 2 C s
278 6.395373 10 C pz 276 5.290452 10 C px
102 -5.198369 4 C px 358 -4.642892 13 C s
449 4.571693 16 F s 362 -4.463859 13 C s
Vector 137 Occ=0.000000D+00 E= 4.399836D-01
MO Center= 4.0D-01, -3.1D-01, 4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 59.395729 7 C s 275 -55.993907 10 C s
362 33.220402 13 C s 101 -21.864848 4 C s
43 -14.376196 2 C s 102 -12.696727 4 C px
189 -9.515318 7 C px 276 9.399152 10 C px
103 7.803154 4 C py 365 -7.550090 13 C pz
Vector 138 Occ=0.000000D+00 E= 4.426139D-01
MO Center= -5.2D-01, -3.8D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.586700 4 C s 275 -20.878301 10 C s
189 7.831623 7 C px 43 -7.561145 2 C s
188 -6.832197 7 C s 184 5.680926 7 C s
102 5.576548 4 C px 97 -5.432943 4 C s
103 4.103382 4 C py 191 3.939035 7 C pz
Vector 139 Occ=0.000000D+00 E= 4.509711D-01
MO Center= 1.3D-01, 4.5D-02, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 49.845785 10 C s 188 -26.647845 7 C s
362 -22.984973 13 C s 43 11.513307 2 C s
101 -9.504579 4 C s 191 -7.607999 7 C pz
276 -5.863340 10 C px 365 5.228091 13 C pz
277 -4.978736 10 C py 304 -3.708140 11 F s
Vector 140 Occ=0.000000D+00 E= 4.614368D-01
MO Center= 3.0D-01, -8.8D-02, 2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 54.977159 10 C s 188 -38.387612 7 C s
43 -17.074280 2 C s 191 -12.241313 7 C pz
101 10.978299 4 C s 189 -9.936054 7 C px
278 -9.000342 10 C pz 276 -8.010770 10 C px
103 6.047388 4 C py 277 -5.782590 10 C py
Vector 141 Occ=0.000000D+00 E= 4.657913D-01
MO Center= -5.2D-02, 8.9D-02, -5.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 27.371937 10 C s 101 21.881350 4 C s
362 -17.968438 13 C s 188 -15.829544 7 C s
184 -9.978863 7 C s 43 -7.807979 2 C s
102 4.818428 4 C px 358 4.718749 13 C s
276 -4.392224 10 C px 365 4.118555 13 C pz
Vector 142 Occ=0.000000D+00 E= 4.788585D-01
MO Center= -1.4D-01, -1.7D-01, -9.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.868209 7 C s 275 13.539285 10 C s
101 -10.809788 4 C s 97 -9.997094 4 C s
184 8.055014 7 C s 362 -6.586878 13 C s
246 -6.398731 9 F s 43 -5.639615 2 C s
102 -5.095710 4 C px 189 -5.008391 7 C px
Vector 143 Occ=0.000000D+00 E= 4.895805D-01
MO Center= 6.5D-01, -2.1D-01, 6.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 28.257042 13 C s 275 -27.114733 10 C s
188 -24.708669 7 C s 101 18.951017 4 C s
278 -10.093216 10 C pz 97 8.007539 4 C s
184 -7.851027 7 C s 365 -6.260553 13 C pz
217 6.220217 8 F s 190 -5.940304 7 C py
Vector 144 Occ=0.000000D+00 E= 5.011190D-01
MO Center= -4.8D-01, 1.8D-01, -5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 53.378039 4 C s 43 -36.590111 2 C s
275 15.418784 10 C s 362 -13.939648 13 C s
184 -11.872020 7 C s 103 10.741291 4 C py
39 -9.805616 2 C s 188 -8.319966 7 C s
45 7.208270 2 C py 130 -6.209786 5 F s
Vector 145 Occ=0.000000D+00 E= 5.075893D-01
MO Center= -3.3D-01, 2.9D-01, -1.8D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 30.560315 10 C s 188 -18.638003 7 C s
101 16.909306 4 C s 362 -11.879238 13 C s
97 10.168090 4 C s 333 -6.602310 12 F s
43 -6.512974 2 C s 130 -5.834882 5 F s
276 -4.908931 10 C px 277 -4.233179 10 C py
Vector 146 Occ=0.000000D+00 E= 5.222640D-01
MO Center= 3.8D-01, -2.1D-01, -4.6D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 38.617033 7 C s 362 -17.177036 13 C s
271 -9.855440 10 C s 43 -7.943526 2 C s
217 -7.050922 8 F s 97 -5.756064 4 C s
278 5.523864 10 C pz 190 5.101913 7 C py
189 -4.902788 7 C px 191 4.545750 7 C pz
Vector 147 Occ=0.000000D+00 E= 5.244639D-01
MO Center= 3.9D-02, 7.4D-02, -8.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 29.884511 4 C s 188 -22.996158 7 C s
271 20.386904 10 C s 184 -9.960610 7 C s
362 9.968475 13 C s 43 -7.972397 2 C s
275 -7.717118 10 C s 39 -7.160575 2 C s
246 5.357015 9 F s 102 5.153679 4 C px
Vector 148 Occ=0.000000D+00 E= 5.552186D-01
MO Center= -6.0D-01, 1.1D-01, -2.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 45.739860 4 C s 43 -28.724323 2 C s
275 -19.981574 10 C s 358 16.621443 13 C s
39 -10.789679 2 C s 103 7.966773 4 C py
362 7.183955 13 C s 45 5.699243 2 C py
449 -5.579687 16 F s 189 5.495892 7 C px
Vector 149 Occ=0.000000D+00 E= 5.681200D-01
MO Center= -6.3D-01, 4.5D-01, -2.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.705219 4 C s 184 13.141724 7 C s
43 -8.685017 2 C s 275 -8.213563 10 C s
39 -7.006515 2 C s 274 5.979476 10 C pz
358 -5.489566 13 C s 97 4.757198 4 C s
42 3.453544 2 C pz 100 -2.974076 4 C pz
Vector 150 Occ=0.000000D+00 E= 5.755834D-01
MO Center= -1.4D+00, 7.1D-01, -6.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.329757 4 C s 188 -13.821088 7 C s
43 -12.499986 2 C s 275 8.938637 10 C s
358 -8.284121 13 C s 362 -7.396690 13 C s
97 6.016755 4 C s 467 5.404797 17 H s
271 4.068370 10 C s 159 -3.317963 6 F s
Vector 151 Occ=0.000000D+00 E= 5.931876D-01
MO Center= -1.2D+00, 1.7D-01, -7.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.331846 4 C s 43 -14.244608 2 C s
39 7.416041 2 C s 188 -4.779143 7 C s
184 -4.751955 7 C s 98 4.243445 4 C px
97 -4.125808 4 C s 275 -3.801819 10 C s
103 3.596639 4 C py 358 -3.512782 13 C s
Vector 152 Occ=0.000000D+00 E= 6.156945D-01
MO Center= -8.3D-01, 5.7D-01, -6.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.413992 7 C s 184 -15.889916 7 C s
362 -9.920877 13 C s 97 7.583567 4 C s
39 -7.464355 2 C s 275 6.722060 10 C s
98 6.056961 4 C px 101 -6.055274 4 C s
43 -4.684637 2 C s 41 -4.538176 2 C py
Vector 153 Occ=0.000000D+00 E= 6.270417D-01
MO Center= 1.8D-01, -3.4D-01, 7.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 18.650039 10 C s 275 17.293438 10 C s
184 -12.136677 7 C s 358 11.566258 13 C s
43 -6.421365 2 C s 361 5.440261 13 C pz
97 -5.281984 4 C s 420 -4.786177 15 F s
273 -4.501388 10 C py 188 -4.418889 7 C s
Vector 154 Occ=0.000000D+00 E= 6.338157D-01
MO Center= -6.2D-01, 3.9D-01, -2.9D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 19.827694 4 C s 188 -17.184981 7 C s
101 7.973014 4 C s 184 -7.056124 7 C s
358 -5.793358 13 C s 43 5.738130 2 C s
93 -4.983498 4 C s 391 4.675074 14 F s
189 3.880047 7 C px 14 -3.563700 1 F s
Vector 155 Occ=0.000000D+00 E= 6.409885D-01
MO Center= 2.2D-01, -5.5D-01, 9.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 20.783949 13 C s 101 -8.781692 4 C s
39 7.832007 2 C s 97 7.830588 4 C s
275 6.172049 10 C s 43 5.780471 2 C s
354 -5.633597 13 C s 420 -4.968895 15 F s
99 -3.742978 4 C py 449 -3.493416 16 F s
Vector 156 Occ=0.000000D+00 E= 6.500220D-01
MO Center= 3.2D-01, 7.4D-02, 8.9D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 13.835305 13 C s 97 12.134800 4 C s
101 -9.960586 4 C s 271 -8.704418 10 C s
184 -8.276190 7 C s 275 7.424385 10 C s
274 -6.481838 10 C pz 185 -5.697874 7 C px
43 5.390288 2 C s 362 -5.179617 13 C s
Vector 157 Occ=0.000000D+00 E= 6.554344D-01
MO Center= 1.0D-01, -3.5D-01, -2.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.245645 7 C s 188 6.804284 7 C s
275 5.949661 10 C s 362 -4.562222 13 C s
358 4.376311 13 C s 189 -4.314463 7 C px
43 -3.958983 2 C s 72 3.631324 3 F s
130 -3.577811 5 F s 246 -3.491358 9 F s
Vector 158 Occ=0.000000D+00 E= 6.716653D-01
MO Center= 5.1D-01, -2.7D-01, -3.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 21.612603 7 C s 275 14.033827 10 C s
188 -12.552657 7 C s 101 11.547335 4 C s
358 8.323185 13 C s 43 -7.672106 2 C s
246 -6.700296 9 F s 362 -6.529122 13 C s
180 -6.020300 7 C s 271 -5.746711 10 C s
Vector 159 Occ=0.000000D+00 E= 6.784796D-01
MO Center= -4.6D-01, 5.1D-01, -4.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 19.532349 10 C s 39 13.416993 2 C s
101 -13.232931 4 C s 43 7.132783 2 C s
188 6.611503 7 C s 358 -6.304439 13 C s
14 -5.903132 1 F s 97 -5.631487 4 C s
267 -5.276849 10 C s 304 -5.272040 11 F s
Vector 160 Occ=0.000000D+00 E= 6.884105D-01
MO Center= -1.1D-01, 4.0D-01, -4.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.447263 2 C s 275 16.967088 10 C s
358 15.033930 13 C s 101 12.855261 4 C s
362 -9.672282 13 C s 184 8.033062 7 C s
271 -7.318028 10 C s 72 -6.784620 3 F s
97 -6.118926 4 C s 43 -6.062720 2 C s
Vector 161 Occ=0.000000D+00 E= 6.972108D-01
MO Center= 1.3D-01, -3.4D-01, -5.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 31.316655 7 C s 97 22.900504 4 C s
271 21.456076 10 C s 184 -12.252459 7 C s
358 -10.982232 13 C s 39 -7.958531 2 C s
362 -7.958344 13 C s 304 -7.579285 11 F s
333 -7.481738 12 F s 101 -7.269784 4 C s
Vector 162 Occ=0.000000D+00 E= 7.119280D-01
MO Center= -4.2D-01, 2.2D-01, 1.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.053418 4 C s 358 -16.104839 13 C s
275 -11.507169 10 C s 43 -10.850064 2 C s
271 6.196388 10 C s 420 5.223950 15 F s
159 -5.173468 6 F s 39 5.122551 2 C s
103 4.842550 4 C py 97 3.988734 4 C s
Vector 163 Occ=0.000000D+00 E= 7.287986D-01
MO Center= 1.6D-01, -1.5D-01, -1.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.514545 4 C s 275 15.373266 10 C s
271 -14.093537 10 C s 362 -9.431364 13 C s
39 -8.359671 2 C s 188 -6.086826 7 C s
333 5.751691 12 F s 43 4.466980 2 C s
184 4.225959 7 C s 217 -4.213003 8 F s
Vector 164 Occ=0.000000D+00 E= 7.525848D-01
MO Center= 3.6D-01, -1.4D-01, 6.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.443091 7 C s 275 -19.700455 10 C s
39 13.495320 2 C s 101 -13.247331 4 C s
43 7.696130 2 C s 184 -7.306101 7 C s
360 5.329945 13 C py 391 4.922037 14 F s
271 -4.859374 10 C s 246 4.380705 9 F s
Vector 165 Occ=0.000000D+00 E= 7.665122D-01
MO Center= -3.0D-01, -1.5D-01, -5.7D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 22.155830 7 C s 39 -16.566746 2 C s
101 15.694174 4 C s 188 -12.497791 7 C s
358 -11.918823 13 C s 275 11.717544 10 C s
43 -7.858569 2 C s 180 -5.365790 7 C s
217 -5.209880 8 F s 246 -4.655527 9 F s
Vector 166 Occ=0.000000D+00 E= 7.882056D-01
MO Center= -9.4D-01, 5.5D-01, -4.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 16.949505 13 C s 39 -12.450721 2 C s
271 -12.178824 10 C s 188 11.414707 7 C s
275 -11.333531 10 C s 97 8.281737 4 C s
101 -8.034691 4 C s 184 7.389454 7 C s
14 6.044019 1 F s 362 5.868584 13 C s
Vector 167 Occ=0.000000D+00 E= 8.008134D-01
MO Center= -2.8D-01, 2.1D-01, -1.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 26.303106 4 C s 271 -20.494182 10 C s
39 -19.257315 2 C s 358 16.603476 13 C s
275 8.454863 10 C s 93 -5.674168 4 C s
99 4.790974 4 C py 184 -4.581293 7 C s
267 4.491795 10 C s 362 -4.425163 13 C s
Vector 168 Occ=0.000000D+00 E= 8.085664D-01
MO Center= 5.4D-01, 1.0D-01, 9.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.873994 2 C s 271 8.472360 10 C s
275 5.575571 10 C s 362 -4.820818 13 C s
14 -4.211794 1 F s 35 -4.127535 2 C s
184 -4.123945 7 C s 186 -3.840935 7 C py
101 3.278028 4 C s 358 -3.122715 13 C s
Vector 169 Occ=0.000000D+00 E= 8.266878D-01
MO Center= -9.7D-02, -4.7D-01, 3.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 25.698524 7 C s 271 -14.932831 10 C s
97 -9.978557 4 C s 101 -8.195310 4 C s
43 7.863396 2 C s 180 -5.558234 7 C s
187 5.371727 7 C pz 449 4.808945 16 F s
359 4.684774 13 C px 188 -4.567033 7 C s
Vector 170 Occ=0.000000D+00 E= 8.898234D-01
MO Center= -3.0D-01, 1.4D-01, -2.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.463524 4 C s 275 -6.425983 10 C s
188 -3.920574 7 C s 130 -3.757924 5 F s
185 -3.766070 7 C px 189 3.295806 7 C px
102 2.999008 4 C px 333 2.943102 12 F s
100 2.860147 4 C pz 273 -2.715958 10 C py
Vector 171 Occ=0.000000D+00 E= 9.164322D-01
MO Center= -3.0D-01, 1.2D-01, -1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 13.031562 10 C s 97 -11.403871 4 C s
186 -7.711702 7 C py 358 -6.713581 13 C s
39 5.956954 2 C s 100 -5.859603 4 C pz
246 4.919976 9 F s 273 4.895098 10 C py
130 4.433408 5 F s 217 -4.296746 8 F s
Vector 172 Occ=0.000000D+00 E= 9.754840D-01
MO Center= -5.3D-01, 2.4D-01, -2.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.907272 2 C s 275 6.242119 10 C s
271 5.707912 10 C s 40 4.590017 2 C px
101 4.393420 4 C s 362 -4.138969 13 C s
98 -3.599989 4 C px 188 -3.459867 7 C s
333 -3.367823 12 F s 273 3.209522 10 C py
Vector 173 Occ=0.000000D+00 E= 9.856841D-01
MO Center= -4.8D-01, 2.6D-01, -2.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.264439 7 C s 275 -5.762662 10 C s
358 -5.714450 13 C s 271 5.355112 10 C s
362 3.228216 13 C s 304 -3.022337 11 F s
100 -2.682252 4 C pz 187 2.405788 7 C pz
184 -2.377162 7 C s 39 2.259430 2 C s
Vector 174 Occ=0.000000D+00 E= 1.002483D+00
MO Center= -7.7D-01, 2.5D-01, -6.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.020219 10 C s 362 -4.302678 13 C s
101 4.279961 4 C s 100 4.174349 4 C pz
159 3.875771 6 F s 188 -3.763649 7 C s
186 -3.480027 7 C py 97 2.979880 4 C s
99 2.335935 4 C py 43 -2.292848 2 C s
Vector 175 Occ=0.000000D+00 E= 1.027128D+00
MO Center= 1.5D-01, -8.4D-02, 2.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.791463 2 C s 358 -7.644728 13 C s
97 -6.920167 4 C s 272 -6.001760 10 C px
271 5.009244 10 C s 275 3.741875 10 C s
99 -3.599542 4 C py 362 -3.321121 13 C s
359 3.243578 13 C px 304 2.876503 11 F s
Vector 176 Occ=0.000000D+00 E= 1.032382D+00
MO Center= -4.2D-01, 2.3D-01, -7.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.101528 7 C s 184 7.207620 7 C s
362 -6.401462 13 C s 101 -6.022406 4 C s
97 -5.554946 4 C s 358 -4.203839 13 C s
185 -3.683703 7 C px 275 3.568273 10 C s
98 -3.529448 4 C px 272 3.047472 10 C px
Vector 177 Occ=0.000000D+00 E= 1.060587D+00
MO Center= 4.2D-03, 4.2D-04, 2.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.327238 2 C s 101 -6.408645 4 C s
185 -4.767606 7 C px 360 4.124761 13 C py
97 -4.023368 4 C s 186 -3.681693 7 C py
275 3.378319 10 C s 246 3.264935 9 F s
274 -3.272859 10 C pz 420 -3.276352 15 F s
Vector 178 Occ=0.000000D+00 E= 1.083348D+00
MO Center= -8.0D-01, 3.7D-01, -4.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.831503 7 C s 101 10.485922 4 C s
184 -6.711085 7 C s 97 4.804216 4 C s
100 4.468343 4 C pz 273 3.825091 10 C py
39 -3.606007 2 C s 43 -3.417951 2 C s
362 3.322947 13 C s 42 -3.249542 2 C pz
Vector 179 Occ=0.000000D+00 E= 1.115439D+00
MO Center= -5.4D-01, 9.7D-02, -8.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.156001 7 C s 271 -7.692009 10 C s
275 -6.248824 10 C s 188 4.579158 7 C s
358 4.497802 13 C s 97 -3.760747 4 C s
359 -3.766669 13 C px 101 -3.703418 4 C s
449 -3.654683 16 F s 272 3.313297 10 C px
Vector 180 Occ=0.000000D+00 E= 1.136730D+00
MO Center= 3.1D-02, 5.8D-02, 6.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.810905 4 C s 275 -9.235659 10 C s
97 8.600191 4 C s 271 -6.738170 10 C s
43 -5.489196 2 C s 39 -5.305435 2 C s
186 -4.639411 7 C py 99 3.993867 4 C py
217 -3.399416 8 F s 41 3.115594 2 C py
Vector 181 Occ=0.000000D+00 E= 1.149750D+00
MO Center= -5.1D-01, 1.1D-01, -2.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 4.015211 7 C pz 42 -3.344773 2 C pz
275 -3.064167 10 C s 360 -2.798303 13 C py
72 -2.780033 3 F s 246 2.542636 9 F s
43 2.490266 2 C s 39 2.278724 2 C s
449 2.273699 16 F s 391 -2.261437 14 F s
Vector 182 Occ=0.000000D+00 E= 1.183577D+00
MO Center= -4.8D-01, 2.5D-01, -1.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -11.138956 10 C s 188 10.556801 7 C s
358 6.643611 13 C s 184 5.902904 7 C s
101 -4.869845 4 C s 361 -4.311016 13 C pz
272 3.648914 10 C px 275 -3.224263 10 C s
97 -2.888937 4 C s 185 -2.690870 7 C px
Vector 183 Occ=0.000000D+00 E= 1.194906D+00
MO Center= -6.7D-01, 3.9D-01, -1.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.819221 4 C s 271 6.962088 10 C s
188 -6.222767 7 C s 184 -5.029972 7 C s
42 -4.249417 2 C pz 358 -4.146008 13 C s
43 -3.973148 2 C s 14 3.707678 1 F s
361 3.435814 13 C pz 273 -3.256873 10 C py
Vector 184 Occ=0.000000D+00 E= 1.207053D+00
MO Center= -2.7D-01, 4.9D-02, -1.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.986571 7 C s 271 -6.517517 10 C s
188 4.257058 7 C s 97 -4.145879 4 C s
358 3.788585 13 C s 39 3.508240 2 C s
187 3.194864 7 C pz 361 -2.322979 13 C pz
41 -2.284577 2 C py 185 2.029546 7 C px
Vector 185 Occ=0.000000D+00 E= 1.221379D+00
MO Center= -7.5D-01, 4.6D-01, -3.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.994556 2 C py 39 -4.931600 2 C s
98 -4.007055 4 C px 271 -3.971250 10 C s
99 2.772607 4 C py 184 2.766443 7 C s
10 -2.380114 1 F s 359 2.268215 13 C px
186 2.048742 7 C py 126 -1.921418 5 F s
Vector 186 Occ=0.000000D+00 E= 1.244622D+00
MO Center= -6.0D-02, -1.5D-01, 1.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 8.000245 13 C s 39 6.059769 2 C s
271 -5.293099 10 C s 361 -4.580191 13 C pz
184 4.554156 7 C s 274 -3.961981 10 C pz
43 3.668193 2 C s 99 -3.014480 4 C py
372 -2.521561 13 C dxx 354 -2.267785 13 C s
Vector 187 Occ=0.000000D+00 E= 1.255453D+00
MO Center= 3.0D-01, 1.5D-01, 3.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 5.081226 13 C s 449 -3.031085 16 F s
98 2.886393 4 C px 39 2.507893 2 C s
101 -2.494149 4 C s 275 2.082541 10 C s
359 -2.078103 13 C px 304 2.064452 11 F s
271 -2.023614 10 C s 274 -2.022097 10 C pz
Vector 188 Occ=0.000000D+00 E= 1.260575D+00
MO Center= 5.0D-02, 8.0D-02, 6.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.603045 4 C s 184 -5.822383 7 C s
188 3.893506 7 C s 101 -3.759889 4 C s
333 -3.189026 12 F s 273 2.774201 10 C py
39 -2.673260 2 C s 180 2.610346 7 C s
391 2.471775 14 F s 14 2.448489 1 F s
Vector 189 Occ=0.000000D+00 E= 1.264935D+00
MO Center= 7.9D-02, 3.2D-01, -3.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 14.112810 7 C s 271 -13.029497 10 C s
97 -7.203763 4 C s 101 4.998685 4 C s
267 4.522657 10 C s 288 3.671619 10 C dyy
180 -3.480270 7 C s 14 3.280575 1 F s
329 -3.089821 12 F s 42 -2.968359 2 C pz
Vector 190 Occ=0.000000D+00 E= 1.285489D+00
MO Center= -1.0D-01, -1.6D-01, -4.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.229323 7 C s 97 3.950063 4 C s
43 3.477023 2 C s 14 3.184772 1 F s
39 -2.671330 2 C s 304 -2.421365 11 F s
242 -2.367744 9 F s 180 2.184147 7 C s
101 -2.112100 4 C s 159 -2.026332 6 F s
Vector 191 Occ=0.000000D+00 E= 1.293869D+00
MO Center= 3.0D-02, -8.3D-02, -4.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.961404 4 C s 275 4.629784 10 C s
97 -3.792116 4 C s 362 -3.365067 13 C s
188 -3.178459 7 C s 72 -2.841616 3 F s
159 -2.528422 6 F s 100 -2.211705 4 C pz
272 -2.065489 10 C px 42 -1.983022 2 C pz
Vector 192 Occ=0.000000D+00 E= 1.298082D+00
MO Center= 6.5D-01, 1.2D-01, 7.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.535490 10 C s 43 -5.858252 2 C s
101 5.191651 4 C s 362 -4.992267 13 C s
420 3.261733 15 F s 184 -2.427648 7 C s
217 -2.347151 8 F s 186 -2.282310 7 C py
97 -2.230245 4 C s 103 2.168084 4 C py
Vector 193 Occ=0.000000D+00 E= 1.308767D+00
MO Center= 1.7D-01, -2.2D-01, -1.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.549904 10 C s 391 2.508900 14 F s
72 2.371991 3 F s 101 2.195326 4 C s
98 -2.080280 4 C px 185 -1.940624 7 C px
449 -1.801587 16 F s 97 1.722156 4 C s
242 1.718266 9 F s 199 -1.656597 7 C dxy
Vector 194 Occ=0.000000D+00 E= 1.313829D+00
MO Center= 3.5D-01, -6.9D-01, 1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.573321 10 C s 362 -8.465129 13 C s
43 -4.847925 2 C s 358 4.398884 13 C s
184 -3.686373 7 C s 101 3.464424 4 C s
246 -3.202458 9 F s 271 -3.008165 10 C s
203 2.377052 7 C dzz 188 2.354154 7 C s
Vector 195 Occ=0.000000D+00 E= 1.321501D+00
MO Center= -2.7D-01, 5.3D-01, 1.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.786990 10 C s 97 -4.427852 4 C s
188 -4.414872 7 C s 43 4.132630 2 C s
358 -3.984217 13 C s 101 -3.206491 4 C s
329 -3.164450 12 F s 184 2.625525 7 C s
274 2.320276 10 C pz 362 2.238892 13 C s
Vector 196 Occ=0.000000D+00 E= 1.323624D+00
MO Center= 6.0D-03, -3.2D-01, -4.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.945745 7 C s 98 3.688816 4 C px
217 -3.408593 8 F s 39 3.387570 2 C s
185 3.322637 7 C px 184 -3.074605 7 C s
274 2.313865 10 C pz 420 -2.080115 15 F s
187 1.926663 7 C pz 186 -1.898284 7 C py
Vector 197 Occ=0.000000D+00 E= 1.331457D+00
MO Center= 1.1D-01, 2.4D-01, 9.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.340234 2 C s 101 -9.006868 4 C s
39 -3.352330 2 C s 184 2.819187 7 C s
159 2.762979 6 F s 275 2.754718 10 C s
271 -2.706974 10 C s 188 -2.628597 7 C s
103 -2.460093 4 C py 97 -2.288446 4 C s
Vector 198 Occ=0.000000D+00 E= 1.341050D+00
MO Center= 3.6D-01, -9.2D-02, 4.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.635780 4 C s 184 9.385263 7 C s
188 -9.314484 7 C s 43 -5.405211 2 C s
97 -4.645854 4 C s 358 -4.443203 13 C s
362 4.300963 13 C s 180 -2.355745 7 C s
187 2.314776 7 C pz 274 2.209169 10 C pz
Vector 199 Occ=0.000000D+00 E= 1.343915D+00
MO Center= -3.1D-01, 1.5D-01, 8.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.700433 4 C s 362 7.564554 13 C s
39 -5.850457 2 C s 271 -4.836557 10 C s
449 -4.247344 16 F s 184 -3.364284 7 C s
275 -3.270094 10 C s 358 3.201687 13 C s
185 3.087376 7 C px 93 -3.050852 4 C s
Vector 200 Occ=0.000000D+00 E= 1.348976D+00
MO Center= -5.4D-01, -8.9D-02, -6.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.382423 10 C s 275 -7.013893 10 C s
101 4.577431 4 C s 188 3.428641 7 C s
184 -3.406726 7 C s 242 2.371255 9 F s
43 -2.296165 2 C s 267 -2.180580 10 C s
97 -2.152962 4 C s 159 -2.039964 6 F s
Vector 201 Occ=0.000000D+00 E= 1.354027D+00
MO Center= 5.6D-02, 1.5D-01, 1.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.388397 7 C s 184 -6.831403 7 C s
275 -4.521114 10 C s 271 4.022310 10 C s
362 -4.010090 13 C s 274 -3.398237 10 C pz
43 -2.952442 2 C s 278 2.943153 10 C pz
97 2.885966 4 C s 187 -2.652060 7 C pz
Vector 202 Occ=0.000000D+00 E= 1.359126D+00
MO Center= -1.7D-01, -4.9D-01, 1.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.845019 7 C s 362 -7.002403 13 C s
101 -4.602910 4 C s 39 4.533866 2 C s
213 3.447153 8 F s 271 3.339851 10 C s
217 -3.293870 8 F s 43 3.072616 2 C s
191 2.793648 7 C pz 391 2.474488 14 F s
Vector 203 Occ=0.000000D+00 E= 1.364632D+00
MO Center= 1.4D-01, 1.1D-01, 2.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.379407 2 C s 101 -9.839290 4 C s
362 -9.727814 13 C s 275 7.990169 10 C s
103 -4.656983 4 C py 278 3.623450 10 C pz
45 -2.940556 2 C py 391 2.917359 14 F s
387 -2.802938 14 F s 188 -2.586009 7 C s
Vector 204 Occ=0.000000D+00 E= 1.372117D+00
MO Center= 1.1D-01, 1.4D-01, -7.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.580491 4 C s 188 -10.302935 7 C s
275 8.346928 10 C s 43 -7.425495 2 C s
362 -7.115641 13 C s 97 -4.465577 4 C s
184 4.440703 7 C s 39 -3.968805 2 C s
271 -3.535565 10 C s 189 3.294625 7 C px
Vector 205 Occ=0.000000D+00 E= 1.377191D+00
MO Center= 3.5D-01, 2.3D-02, 3.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 20.474659 10 C s 188 -8.183120 7 C s
101 -7.397423 4 C s 271 -4.349844 10 C s
189 -4.250749 7 C px 191 -3.647553 7 C pz
276 -3.309540 10 C px 278 -2.854928 10 C pz
97 2.836263 4 C s 184 2.538729 7 C s
Vector 206 Occ=0.000000D+00 E= 1.382818D+00
MO Center= 5.1D-01, -2.2D-01, 4.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.581664 10 C s 188 -8.682202 7 C s
362 -6.340353 13 C s 43 5.735094 2 C s
300 3.583264 11 F s 358 -3.432377 13 C s
97 -2.477178 4 C s 272 -2.285789 10 C px
271 -2.211790 10 C s 387 2.078745 14 F s
Vector 207 Occ=0.000000D+00 E= 1.387239D+00
MO Center= -1.2D-01, 2.3D-01, 2.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.851812 4 C s 358 4.247875 13 C s
97 3.362090 4 C s 43 -3.338758 2 C s
188 -2.941198 7 C s 10 -2.599587 1 F s
126 2.512811 5 F s 184 2.449283 7 C s
275 -2.264975 10 C s 189 2.247323 7 C px
Vector 208 Occ=0.000000D+00 E= 1.390125D+00
MO Center= -5.0D-02, 3.4D-01, -4.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.539343 7 C s 275 -15.724139 10 C s
101 -9.932794 4 C s 362 6.630927 13 C s
39 -4.925165 2 C s 97 4.299420 4 C s
102 -3.679648 4 C px 300 -3.123529 11 F s
277 2.181088 10 C py 14 2.102713 1 F s
Vector 209 Occ=0.000000D+00 E= 1.395213D+00
MO Center= -1.5D-01, -3.2D-01, 6.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.562278 7 C s 101 -11.820018 4 C s
184 7.348738 7 C s 358 -6.574180 13 C s
275 -5.304417 10 C s 274 3.429939 10 C pz
102 -3.359152 4 C px 278 3.016912 10 C pz
445 2.647445 16 F s 189 -2.121064 7 C px
Vector 210 Occ=0.000000D+00 E= 1.407598D+00
MO Center= 6.2D-02, 1.3D-01, -3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.965726 4 C s 275 -15.797414 10 C s
362 6.493345 13 C s 189 6.252176 7 C px
43 -5.095837 2 C s 271 5.011719 10 C s
188 -4.870257 7 C s 358 -4.811803 13 C s
184 -4.737615 7 C s 102 4.217262 4 C px
Vector 211 Occ=0.000000D+00 E= 1.412307D+00
MO Center= -3.7D-01, 8.7D-01, 2.3D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.943209 2 C s 43 -5.920903 2 C s
275 3.765483 10 C s 362 -3.772858 13 C s
97 -3.683723 4 C s 416 -3.131834 15 F s
10 -2.935359 1 F s 14 2.944904 1 F s
101 2.599252 4 C s 99 -2.395628 4 C py
Vector 212 Occ=0.000000D+00 E= 1.417496D+00
MO Center= 6.8D-01, -2.0D-01, 3.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.700855 7 C s 275 -19.336267 10 C s
362 5.556895 13 C s 101 -4.705281 4 C s
191 3.838370 7 C pz 277 2.575810 10 C py
276 2.559499 10 C px 278 2.473619 10 C pz
43 2.303755 2 C s 271 -2.198483 10 C s
Vector 213 Occ=0.000000D+00 E= 1.424657D+00
MO Center= -6.7D-03, -4.5D-01, 1.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.723932 10 C s 362 -8.649785 13 C s
188 -5.121515 7 C s 271 -4.713497 10 C s
358 4.696313 13 C s 43 4.488439 2 C s
278 4.431713 10 C pz 97 3.542380 4 C s
213 -2.901710 8 F s 103 -2.733070 4 C py
Vector 214 Occ=0.000000D+00 E= 1.431370D+00
MO Center= -1.9D-01, -3.3D-02, -1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 40.356128 7 C s 275 -20.432363 10 C s
101 -18.326585 4 C s 102 -4.789855 4 C px
278 4.446317 10 C pz 191 4.363129 7 C pz
190 4.131075 7 C py 246 -3.878839 9 F s
276 3.158250 10 C px 39 -2.434557 2 C s
Vector 215 Occ=0.000000D+00 E= 1.435710D+00
MO Center= 2.9D-01, -2.2D-01, 2.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.553309 7 C s 101 -12.579656 4 C s
97 5.579113 4 C s 358 -5.440655 13 C s
362 -4.527883 13 C s 43 4.047332 2 C s
271 -3.857039 10 C s 361 -2.791379 13 C pz
449 2.548873 16 F s 274 -2.238610 10 C pz
Vector 216 Occ=0.000000D+00 E= 1.445262D+00
MO Center= -6.3D-01, 1.8D-01, 6.1D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.136033 2 C s 184 5.821767 7 C s
39 4.124792 2 C s 103 -4.002180 4 C py
275 -3.921708 10 C s 189 3.395727 7 C px
360 3.271945 13 C py 101 -3.130495 4 C s
188 -2.977457 7 C s 99 2.759729 4 C py
Vector 217 Occ=0.000000D+00 E= 1.458169D+00
MO Center= -1.6D-01, 1.8D-01, 9.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.671264 2 C s 271 4.899689 10 C s
101 -4.396021 4 C s 362 3.830852 13 C s
72 -2.911953 3 F s 184 -2.709978 7 C s
387 2.570135 14 F s 333 -2.540155 12 F s
304 -2.496500 11 F s 449 -2.300452 16 F s
Vector 218 Occ=0.000000D+00 E= 1.464428D+00
MO Center= 1.1D-01, 4.8D-01, -2.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 -11.572840 13 C s 275 10.816963 10 C s
188 7.820046 7 C s 43 -6.241959 2 C s
271 -6.150877 10 C s 278 3.506797 10 C pz
184 -2.951557 7 C s 365 2.713947 13 C pz
333 -2.578209 12 F s 329 2.358296 12 F s
Vector 219 Occ=0.000000D+00 E= 1.466051D+00
MO Center= 7.5D-04, 9.0D-03, 2.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.566086 4 C s 39 -6.133771 2 C s
188 -6.090892 7 C s 97 5.090550 4 C s
43 -3.992607 2 C s 189 3.722485 7 C px
271 -3.605289 10 C s 130 -3.530897 5 F s
126 3.437211 5 F s 274 -3.043646 10 C pz
Vector 220 Occ=0.000000D+00 E= 1.484587D+00
MO Center= -1.6D-01, 1.9D-01, 1.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.790979 10 C s 101 10.429746 4 C s
362 -6.458998 13 C s 184 -6.258015 7 C s
43 -5.235209 2 C s 358 4.993339 13 C s
130 -4.282544 5 F s 159 -3.734368 6 F s
333 -3.070715 12 F s 329 2.945274 12 F s
Vector 221 Occ=0.000000D+00 E= 1.487481D+00
MO Center= -5.9D-03, -1.7D-01, -2.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.082276 4 C s 358 4.263026 13 C s
271 -3.387168 10 C s 246 -3.165019 9 F s
188 3.130119 7 C s 362 -3.141599 13 C s
387 -2.885579 14 F s 191 2.588670 7 C pz
189 2.481711 7 C px 274 -2.431087 10 C pz
Vector 222 Occ=0.000000D+00 E= 1.498132D+00
MO Center= -2.3D-01, 1.0D-01, -1.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 18.033095 10 C s 101 -10.036696 4 C s
362 -8.514030 13 C s 358 -4.624455 13 C s
188 4.076904 7 C s 98 3.836876 4 C px
304 -3.543071 11 F s 333 -3.132560 12 F s
185 3.081074 7 C px 43 -2.978573 2 C s
Vector 223 Occ=0.000000D+00 E= 1.502279D+00
MO Center= -5.6D-01, 1.7D-01, -6.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 18.104434 10 C s 39 10.226331 2 C s
362 -8.958689 13 C s 101 -7.001359 4 C s
43 6.444306 2 C s 97 5.393919 4 C s
304 -4.190036 11 F s 185 3.866694 7 C px
276 -3.879931 10 C px 271 -3.764603 10 C s
Vector 224 Occ=0.000000D+00 E= 1.509425D+00
MO Center= 3.0D-01, -2.8D-01, 5.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 10.923934 13 C s 275 -8.347408 10 C s
188 7.747789 7 C s 420 -4.174456 15 F s
184 3.911150 7 C s 391 -3.903938 14 F s
354 -3.591931 13 C s 359 3.608148 13 C px
97 -3.181535 4 C s 445 3.080295 16 F s
Vector 225 Occ=0.000000D+00 E= 1.517899D+00
MO Center= -6.8D-01, -1.3D-01, -5.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.173349 4 C s 43 -10.748401 2 C s
358 8.597339 13 C s 39 5.555643 2 C s
217 -4.201829 8 F s 362 -3.689435 13 C s
130 -3.573775 5 F s 449 -3.160727 16 F s
72 -3.014846 3 F s 102 2.992633 4 C px
Vector 226 Occ=0.000000D+00 E= 1.540510D+00
MO Center= 2.0D-01, 2.8D-03, 2.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 25.253941 10 C s 362 -8.981213 13 C s
101 -7.751853 4 C s 188 -6.221412 7 C s
271 6.063673 10 C s 97 -6.004041 4 C s
184 4.005316 7 C s 333 -3.654057 12 F s
358 3.665076 13 C s 185 -3.580257 7 C px
Vector 227 Occ=0.000000D+00 E= 1.541776D+00
MO Center= -2.0D-01, 2.0D-01, -3.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.956622 4 C s 43 -14.588365 2 C s
188 -14.247367 7 C s 275 12.882911 10 C s
362 -7.896774 13 C s 358 -7.103358 13 C s
97 -6.791841 4 C s 184 6.091251 7 C s
130 -5.560847 5 F s 333 -4.991116 12 F s
Vector 228 Occ=0.000000D+00 E= 1.545863D+00
MO Center= -3.6D-01, 2.6D-02, -1.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.965144 10 C s 188 -12.499710 7 C s
101 8.848964 4 C s 271 -8.492003 10 C s
358 8.277885 13 C s 39 -6.986500 2 C s
184 6.499918 7 C s 362 -5.026505 13 C s
97 4.399844 4 C s 43 -3.830723 2 C s
Vector 229 Occ=0.000000D+00 E= 1.556501D+00
MO Center= 3.1D-01, 2.0D-02, -3.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.756450 7 C s 362 -6.552495 13 C s
271 -5.217210 10 C s 43 -4.723645 2 C s
275 4.648829 10 C s 97 -3.458284 4 C s
184 -3.473672 7 C s 217 -2.857909 8 F s
40 2.378361 2 C px 290 2.347374 10 C dzz
Vector 230 Occ=0.000000D+00 E= 1.582356D+00
MO Center= -2.5D-01, 6.6D-03, -5.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.402984 4 C s 43 -12.968607 2 C s
39 -12.589305 2 C s 246 -5.624340 9 F s
35 3.759642 2 C s 103 3.670169 4 C py
217 -3.588500 8 F s 187 -3.470221 7 C pz
188 3.306441 7 C s 185 3.208248 7 C px
Vector 231 Occ=0.000000D+00 E= 1.583650D+00
MO Center= -4.0D-01, -7.1D-02, -1.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -11.410017 13 C s 101 11.083463 4 C s
271 -7.775224 10 C s 39 7.695214 2 C s
188 -6.903212 7 C s 97 6.655790 4 C s
333 3.711764 12 F s 14 -3.628668 1 F s
354 3.555528 13 C s 184 3.428519 7 C s
Vector 232 Occ=0.000000D+00 E= 1.590384D+00
MO Center= 2.0D-01, -1.6D-01, -3.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.638390 7 C s 101 -15.169486 4 C s
362 -9.524943 13 C s 39 8.557485 2 C s
275 8.532578 10 C s 184 6.436263 7 C s
217 -5.782920 8 F s 333 -5.345950 12 F s
246 -4.084093 9 F s 271 4.034770 10 C s
Vector 233 Occ=0.000000D+00 E= 1.608986D+00
MO Center= 1.2D-01, -2.2D-01, -4.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 13.413354 10 C s 97 -11.783106 4 C s
358 6.312098 13 C s 43 -5.160275 2 C s
184 -5.174885 7 C s 333 -4.419886 12 F s
188 3.611152 7 C s 267 -3.393314 10 C s
362 3.120475 13 C s 186 2.980191 7 C py
Vector 234 Occ=0.000000D+00 E= 1.617132D+00
MO Center= -3.9D-01, 1.4D-01, -2.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.586209 4 C s 275 -12.462109 10 C s
271 -11.063085 10 C s 358 -10.242736 13 C s
101 10.108399 4 C s 43 -5.413286 2 C s
333 4.025506 12 F s 187 3.994209 7 C pz
184 -3.812263 7 C s 93 -3.728704 4 C s
Vector 235 Occ=0.000000D+00 E= 1.623601D+00
MO Center= -3.5D-03, -3.5D-01, -6.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 24.858151 7 C s 101 11.623754 4 C s
39 -9.402809 2 C s 43 -8.273211 2 C s
180 -7.716523 7 C s 358 -7.104383 13 C s
198 -6.001382 7 C dxx 246 -5.785949 9 F s
217 -5.238340 8 F s 97 -5.119939 4 C s
Vector 236 Occ=0.000000D+00 E= 1.645091D+00
MO Center= 4.5D-01, 9.4D-02, 7.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 20.941553 13 C s 271 -12.752481 10 C s
97 11.251511 4 C s 101 8.567313 4 C s
43 -6.886493 2 C s 275 -6.128827 10 C s
39 5.571732 2 C s 354 -4.735439 13 C s
362 4.373873 13 C s 130 -3.893086 5 F s
Vector 237 Occ=0.000000D+00 E= 1.663795D+00
MO Center= 3.3D-01, -4.3D-02, -2.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.580995 7 C s 188 10.522111 7 C s
101 -10.050460 4 C s 43 5.735805 2 C s
358 -5.034681 13 C s 97 -3.919568 4 C s
180 -3.280956 7 C s 217 -3.164984 8 F s
203 -3.072642 7 C dzz 274 2.895955 10 C pz
Vector 238 Occ=0.000000D+00 E= 1.665417D+00
MO Center= -9.9D-03, -2.3D-01, -2.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 23.724931 7 C s 358 -11.198687 13 C s
188 10.861004 7 C s 275 -10.845414 10 C s
97 -9.207469 4 C s 39 -7.047695 2 C s
271 -6.504858 10 C s 180 -5.665734 7 C s
101 -5.472511 4 C s 201 -4.892455 7 C dyy
Vector 239 Occ=0.000000D+00 E= 1.693959D+00
MO Center= 2.8D-02, -1.6D-01, 1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 26.898070 10 C s 358 -20.189557 13 C s
97 19.592917 4 C s 101 9.257652 4 C s
39 -8.772527 2 C s 267 -6.611930 10 C s
275 6.449629 10 C s 159 -5.346563 6 F s
354 5.179215 13 C s 43 -5.058602 2 C s
Vector 240 Occ=0.000000D+00 E= 1.709834D+00
MO Center= -1.5D-01, 2.8D-01, -1.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.054477 2 C s 97 -12.489089 4 C s
358 -10.355089 13 C s 43 6.050231 2 C s
272 -4.891978 10 C px 184 -4.771568 7 C s
35 -4.742110 2 C s 40 4.675205 2 C px
188 -4.646709 7 C s 101 -4.559122 4 C s
Vector 241 Occ=0.000000D+00 E= 1.750839D+00
MO Center= -2.9D-01, 7.5D-02, -4.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 20.012064 2 C s 97 -19.864218 4 C s
271 13.320936 10 C s 101 9.429684 4 C s
358 -8.180774 13 C s 275 -7.547868 10 C s
35 -6.307759 2 C s 93 5.166741 4 C s
53 -4.741819 2 C dxx 56 -3.833472 2 C dyy
Vector 242 Occ=0.000000D+00 E= 1.770172D+00
MO Center= 7.9D-02, -3.2D-01, -1.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 22.374083 7 C s 271 -13.142961 10 C s
358 11.652744 13 C s 97 -10.974806 4 C s
188 -10.474225 7 C s 180 -5.492567 7 C s
275 5.482524 10 C s 198 -3.965744 7 C dxx
213 -3.925919 8 F s 39 3.867690 2 C s
Vector 243 Occ=0.000000D+00 E= 1.792715D+00
MO Center= -2.1D-01, 2.4D-02, -1.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.771122 10 C s 184 -4.419806 7 C s
242 3.214153 9 F s 126 -3.072740 5 F s
304 -3.024141 11 F s 100 2.814405 4 C pz
213 -2.713449 8 F s 387 -2.684534 14 F s
267 -2.606132 10 C s 186 -2.432663 7 C py
Vector 244 Occ=0.000000D+00 E= 1.828971D+00
MO Center= -2.3D-01, 4.0D-01, 6.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.641362 2 C s 271 6.563977 10 C s
97 5.680977 4 C s 184 4.448796 7 C s
242 -3.306927 9 F s 445 -3.119340 16 F s
187 -2.772723 7 C pz 329 -2.540938 12 F s
10 -2.526947 1 F s 68 -2.390455 3 F s
Vector 245 Occ=0.000000D+00 E= 1.956798D+00
MO Center= 3.8D-02, -1.5D-01, 3.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.826869 7 C s 275 -4.668865 10 C s
97 -3.759388 4 C s 39 2.844425 2 C s
101 -2.644128 4 C s 358 -2.138488 13 C s
449 1.365443 16 F s 276 1.039389 10 C px
271 0.986133 10 C s 191 0.968041 7 C pz
Vector 246 Occ=0.000000D+00 E= 1.973789D+00
MO Center= 6.3D-01, -5.6D-01, 1.0D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.617114 4 C s 39 -4.244325 2 C s
184 -3.142817 7 C s 275 2.323854 10 C s
362 -2.025563 13 C s 188 1.803132 7 C s
271 1.806315 10 C s 43 -1.320178 2 C s
185 1.295151 7 C px 93 -1.169563 4 C s
Vector 247 Occ=0.000000D+00 E= 1.989550D+00
MO Center= 2.9D-01, -9.6D-03, -3.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.011506 2 C s 97 -3.308330 4 C s
188 -1.956463 7 C s 43 1.853318 2 C s
358 1.653337 13 C s 189 1.407942 7 C px
40 1.391767 2 C px 35 -1.223516 2 C s
246 1.184425 9 F s 14 -1.019983 1 F s
Vector 248 Occ=0.000000D+00 E= 2.001014D+00
MO Center= 1.7D-02, 4.8D-02, 3.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.740238 2 C s 188 -3.099984 7 C s
184 -2.291376 7 C s 97 -2.111548 4 C s
271 1.837321 10 C s 358 -1.717459 13 C s
14 -1.652201 1 F s 100 1.507444 4 C pz
273 -1.458007 10 C py 101 1.433877 4 C s
Vector 249 Occ=0.000000D+00 E= 2.009352D+00
MO Center= 4.2D-02, -8.5D-02, 5.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.065718 10 C s 101 3.785636 4 C s
188 -3.745096 7 C s 97 -2.279967 4 C s
43 -1.947177 2 C s 39 1.557266 2 C s
126 1.325491 5 F s 445 1.110870 16 F s
362 -1.094485 13 C s 100 -1.064488 4 C pz
Vector 250 Occ=0.000000D+00 E= 2.028158D+00
MO Center= -3.4D-01, -8.6D-02, -5.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.389568 4 C s 39 4.117207 2 C s
187 2.221562 7 C pz 188 1.614168 7 C s
275 1.477969 10 C s 274 1.458779 10 C pz
272 1.436460 10 C px 93 1.261950 4 C s
304 -1.083384 11 F s 242 1.062563 9 F s
Vector 251 Occ=0.000000D+00 E= 2.035028D+00
MO Center= 5.4D-01, -1.0D-01, 9.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.380818 4 C s 39 -3.257062 2 C s
97 2.632714 4 C s 188 -2.614887 7 C s
184 -2.552495 7 C s 43 -2.409214 2 C s
358 -2.414977 13 C s 360 1.703099 13 C py
449 -1.585821 16 F s 391 1.565793 14 F s
Vector 252 Occ=0.000000D+00 E= 2.042244D+00
MO Center= 7.8D-01, -2.2D-01, 1.2D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.408810 2 C s 184 -2.297392 7 C s
275 -2.275892 10 C s 362 2.131266 13 C s
97 2.036523 4 C s 272 1.962230 10 C px
300 -1.934458 11 F s 329 -1.926712 12 F s
358 1.680058 13 C s 359 -1.685954 13 C px
Vector 253 Occ=0.000000D+00 E= 2.053005D+00
MO Center= 3.3D-02, 1.8D-02, -2.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.966913 7 C s 362 -4.259853 13 C s
275 2.888948 10 C s 39 2.822755 2 C s
43 -2.836480 2 C s 184 2.214728 7 C s
358 2.017949 13 C s 333 -1.819896 12 F s
217 -1.618692 8 F s 101 1.570365 4 C s
Vector 254 Occ=0.000000D+00 E= 2.062384D+00
MO Center= 1.4D-01, -2.2D-01, -6.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.679968 10 C s 97 -3.902551 4 C s
271 3.112809 10 C s 101 -2.963782 4 C s
188 -2.622400 7 C s 358 -1.803229 13 C s
39 1.773124 2 C s 43 1.604748 2 C s
191 -1.472513 7 C pz 184 -1.250016 7 C s
Vector 255 Occ=0.000000D+00 E= 2.072829D+00
MO Center= -3.6D-01, -3.4D-01, -5.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.482988 13 C s 101 3.924684 4 C s
362 -3.790875 13 C s 97 -3.016472 4 C s
39 2.829318 2 C s 274 -2.615243 10 C pz
184 -2.376961 7 C s 189 1.500836 7 C px
278 1.473915 10 C pz 271 -1.374278 10 C s
Vector 256 Occ=0.000000D+00 E= 2.084590D+00
MO Center= 1.1D-01, 4.4D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.472767 7 C s 43 -4.059365 2 C s
184 3.137126 7 C s 271 -2.586290 10 C s
97 2.535165 4 C s 14 2.405334 1 F s
101 2.348890 4 C s 39 -1.945001 2 C s
358 1.868885 13 C s 217 -1.551181 8 F s
Vector 257 Occ=0.000000D+00 E= 2.089573D+00
MO Center= 4.7D-01, -4.2D-01, 6.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.184904 2 C s 188 -5.167394 7 C s
358 5.147294 13 C s 101 4.107843 4 C s
184 -3.406651 7 C s 97 2.767333 4 C s
35 -1.743897 2 C s 271 -1.617576 10 C s
354 -1.508163 13 C s 242 -1.444659 9 F s
Vector 258 Occ=0.000000D+00 E= 2.098629D+00
MO Center= 1.8D-01, 1.5D-01, -1.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.541919 10 C s 97 3.724855 4 C s
101 -2.294361 4 C s 358 2.201411 13 C s
189 -2.005057 7 C px 213 -1.865518 8 F s
362 -1.783615 13 C s 271 -1.640822 10 C s
304 -1.456843 11 F s 185 1.440071 7 C px
Vector 259 Occ=0.000000D+00 E= 2.112351D+00
MO Center= -3.7D-01, -8.4D-02, -1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.315883 7 C s 101 -6.940883 4 C s
271 -5.448324 10 C s 39 3.596110 2 C s
184 -3.435078 7 C s 275 -2.907887 10 C s
99 -2.287787 4 C py 102 -1.962994 4 C px
98 1.844498 4 C px 41 -1.503818 2 C py
Vector 260 Occ=0.000000D+00 E= 2.115713D+00
MO Center= -1.3D-02, -1.5D-01, 1.2D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.081537 2 C s 97 4.731577 4 C s
184 -4.126717 7 C s 271 -4.116793 10 C s
130 -1.848908 5 F s 35 -1.719588 2 C s
188 -1.562423 7 C s 185 1.418491 7 C px
101 1.378320 4 C s 53 -1.227927 2 C dxx
Vector 261 Occ=0.000000D+00 E= 2.135861D+00
MO Center= -6.4D-01, 2.7D-02, -2.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.995581 4 C s 275 3.802595 10 C s
184 -2.568148 7 C s 271 2.310147 10 C s
93 -1.934987 4 C s 188 -1.840541 7 C s
358 -1.659941 13 C s 126 -1.567292 5 F s
100 1.552437 4 C pz 116 -1.449447 4 C dzz
Vector 262 Occ=0.000000D+00 E= 2.146871D+00
MO Center= 3.6D-01, 3.1D-01, 2.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 11.188226 13 C s 184 -7.029721 7 C s
275 -2.866195 10 C s 39 -2.765179 2 C s
362 2.754498 13 C s 274 -2.632957 10 C pz
354 -2.409652 13 C s 185 -2.378399 7 C px
217 1.918003 8 F s 101 -1.842610 4 C s
Vector 263 Occ=0.000000D+00 E= 2.181474D+00
MO Center= -5.7D-01, 2.9D-01, -5.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.886625 7 C s 271 -6.737722 10 C s
358 3.465862 13 C s 97 -3.272250 4 C s
188 3.259610 7 C s 329 1.816813 12 F s
246 -1.669585 9 F s 98 -1.577509 4 C px
361 -1.485841 13 C pz 267 1.357111 10 C s
Vector 264 Occ=0.000000D+00 E= 2.200332D+00
MO Center= 4.1D-01, 4.8D-02, -4.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 11.721392 10 C s 39 4.901936 2 C s
97 -4.502166 4 C s 333 -3.228451 12 F s
186 -3.034596 7 C py 267 -2.621637 10 C s
275 2.595864 10 C s 273 2.415298 10 C py
362 -1.952086 13 C s 329 -1.796486 12 F s
Vector 265 Occ=0.000000D+00 E= 2.221770D+00
MO Center= -6.6D-01, 4.2D-01, -5.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.585172 4 C s 39 -5.082869 2 C s
188 4.065152 7 C s 362 -2.849840 13 C s
43 -2.700858 2 C s 101 2.326005 4 C s
93 -2.198241 4 C s 35 1.894023 2 C s
130 -1.813412 5 F s 217 -1.797019 8 F s
Vector 266 Occ=0.000000D+00 E= 2.236503D+00
MO Center= -3.5D-01, 6.2D-01, -1.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.708274 10 C s 184 -3.906466 7 C s
39 -3.879893 2 C s 101 2.435244 4 C s
275 2.244806 10 C s 304 -2.242364 11 F s
97 2.077424 4 C s 42 -1.674011 2 C pz
362 -1.647463 13 C s 273 -1.479567 10 C py
Vector 267 Occ=0.000000D+00 E= 2.279672D+00
MO Center= 1.5D-01, -3.4D-01, 9.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.458403 7 C s 358 -7.557838 13 C s
101 4.564339 4 C s 97 -3.549602 4 C s
180 -2.930837 7 C s 271 2.773775 10 C s
43 -2.374494 2 C s 213 -2.344191 8 F s
217 -2.120914 8 F s 186 -1.958294 7 C py
Vector 268 Occ=0.000000D+00 E= 2.293112D+00
MO Center= 2.8D-02, -2.6D-01, -2.9D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 12.784568 10 C s 184 -11.052702 7 C s
275 -4.211605 10 C s 187 -3.521062 7 C pz
188 3.169158 7 C s 267 -2.921875 10 C s
43 -2.607984 2 C s 180 2.442952 7 C s
272 -2.415694 10 C px 358 -2.033538 13 C s
Vector 269 Occ=0.000000D+00 E= 2.317819D+00
MO Center= 2.4D-01, 7.3D-02, -2.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.382795 10 C s 275 4.775122 10 C s
184 4.225827 7 C s 358 3.438022 13 C s
242 -2.847241 9 F s 39 -2.575678 2 C s
187 -2.013267 7 C pz 362 -2.007018 13 C s
246 -1.913807 9 F s 333 -1.895438 12 F s
Vector 270 Occ=0.000000D+00 E= 2.329565D+00
MO Center= -1.7D-01, 6.8D-02, -5.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.751686 7 C s 358 5.021427 13 C s
39 -3.878207 2 C s 272 2.667703 10 C px
97 -2.571710 4 C s 100 2.362429 4 C pz
304 -2.235895 11 F s 186 1.893744 7 C py
159 1.694424 6 F s 246 -1.693628 9 F s
Vector 271 Occ=0.000000D+00 E= 2.337028D+00
MO Center= 8.1D-03, 1.3D-01, -5.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.729808 4 C s 184 -11.771010 7 C s
188 7.600488 7 C s 275 -4.634297 10 C s
101 -4.469038 4 C s 271 3.306993 10 C s
93 -3.142810 4 C s 180 2.825218 7 C s
98 1.786375 4 C px 114 -1.794922 4 C dyy
Vector 272 Occ=0.000000D+00 E= 2.388443D+00
MO Center= 8.1D-02, -4.0D-01, 5.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.575551 10 C s 184 5.354001 7 C s
97 -3.588197 4 C s 358 -2.688263 13 C s
101 -2.509411 4 C s 100 -2.286959 4 C pz
267 -2.116550 10 C s 359 1.909409 13 C px
43 1.789640 2 C s 126 1.632883 5 F s
Vector 273 Occ=0.000000D+00 E= 2.411928D+00
MO Center= 3.3D-01, 1.7D-01, 6.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.328247 7 C s 97 2.208934 4 C s
275 -1.786255 10 C s 184 -1.491868 7 C s
101 -1.467412 4 C s 271 1.193794 10 C s
329 -0.982532 12 F s 360 0.880386 13 C py
391 0.853229 14 F s 93 -0.780044 4 C s
Vector 274 Occ=0.000000D+00 E= 2.425319D+00
MO Center= 1.8D-02, 5.7D-03, -7.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -4.809739 13 C s 271 4.752416 10 C s
184 -3.200057 7 C s 361 2.034128 13 C pz
272 -1.867855 10 C px 186 -1.743197 7 C py
275 -1.352480 10 C s 329 -1.023793 12 F s
130 0.984576 5 F s 387 0.979420 14 F s
Vector 275 Occ=0.000000D+00 E= 2.445294D+00
MO Center= -3.6D-01, -2.0D-01, -6.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.306117 4 C s 184 3.770519 7 C s
271 2.668722 10 C s 159 -1.785446 6 F s
275 1.674882 10 C s 43 -1.555395 2 C s
213 -1.491181 8 F s 100 -1.446578 4 C pz
155 -1.337859 6 F s 101 1.263415 4 C s
Vector 276 Occ=0.000000D+00 E= 2.460187D+00
MO Center= -8.5D-01, 4.3D-01, -9.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.553551 10 C s 188 2.417567 7 C s
97 -2.257909 4 C s 184 -1.961685 7 C s
187 -1.915271 7 C pz 39 -1.610732 2 C s
267 -1.463422 10 C s 273 -1.415642 10 C py
185 -1.371564 7 C px 101 -1.166236 4 C s
Vector 277 Occ=0.000000D+00 E= 2.500308D+00
MO Center= 8.8D-02, 2.6D-01, -1.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.933048 7 C s 39 -3.332657 2 C s
186 1.849954 7 C py 362 1.840934 13 C s
274 1.421063 10 C pz 101 -1.297155 4 C s
358 -1.257879 13 C s 272 1.237532 10 C px
189 -1.122010 7 C px 271 1.111436 10 C s
Vector 278 Occ=0.000000D+00 E= 2.525107D+00
MO Center= 6.7D-02, -1.9D-01, 1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 3.084128 10 C s 188 2.840712 7 C s
97 2.139840 4 C s 98 2.086151 4 C px
358 1.845692 13 C s 362 -1.834624 13 C s
43 -1.791262 2 C s 100 -1.780784 4 C pz
304 -1.742572 11 F s 39 -1.664154 2 C s
Vector 279 Occ=0.000000D+00 E= 2.539326D+00
MO Center= -3.0D-01, 2.2D-01, 1.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.436281 7 C s 100 2.960818 4 C pz
273 -2.693380 10 C py 126 -2.471675 5 F s
358 -2.419994 13 C s 42 2.264787 2 C pz
333 2.033383 12 F s 14 -2.010435 1 F s
159 1.738136 6 F s 10 -1.630550 1 F s
Vector 280 Occ=0.000000D+00 E= 2.555828D+00
MO Center= -3.8D-01, 3.9D-01, -4.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.557490 4 C s 184 5.498406 7 C s
275 4.219249 10 C s 43 -4.164418 2 C s
358 -4.097562 13 C s 362 -3.894745 13 C s
271 2.650321 10 C s 217 -2.529672 8 F s
97 2.302194 4 C s 159 -2.129109 6 F s
Vector 281 Occ=0.000000D+00 E= 2.572920D+00
MO Center= -3.6D-01, 5.3D-01, -3.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 2.858134 10 C s 97 2.312064 4 C s
358 1.918101 13 C s 362 -1.764472 13 C s
42 1.713161 2 C pz 273 1.686911 10 C py
14 -1.626138 1 F s 246 -1.364235 9 F s
187 -1.354108 7 C pz 242 -1.272585 9 F s
Vector 282 Occ=0.000000D+00 E= 2.584324D+00
MO Center= 5.5D-01, -2.0D-01, 8.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.397340 7 C s 97 -5.606584 4 C s
271 3.864061 10 C s 360 3.366210 13 C py
387 2.880337 14 F s 272 -2.530582 10 C px
329 -2.487915 12 F s 391 2.412441 14 F s
275 -2.289182 10 C s 362 2.255577 13 C s
Vector 283 Occ=0.000000D+00 E= 2.598436D+00
MO Center= 5.7D-01, -2.6D-01, 1.3D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 4.275783 13 C px 416 -3.439367 15 F s
39 3.249352 2 C s 275 2.578513 10 C s
445 2.555736 16 F s 420 -2.521665 15 F s
449 2.101186 16 F s 97 -1.895763 4 C s
362 -1.823479 13 C s 374 1.813528 13 C dxz
Vector 284 Occ=0.000000D+00 E= 2.632409D+00
MO Center= 5.5D-01, -2.4D-01, 8.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.202859 7 C s 271 -4.867192 10 C s
188 3.178717 7 C s 358 -3.040019 13 C s
187 2.923826 7 C pz 275 -2.908024 10 C s
360 2.798285 13 C py 272 2.445370 10 C px
97 2.229570 4 C s 217 -2.145734 8 F s
Vector 285 Occ=0.000000D+00 E= 2.649002D+00
MO Center= 6.1D-01, -1.5D-01, 1.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.907497 7 C s 358 -4.224804 13 C s
97 -3.144246 4 C s 300 2.854651 11 F s
272 -2.683325 10 C px 273 2.523677 10 C py
100 -2.390396 4 C pz 187 2.131231 7 C pz
329 -1.971184 12 F s 304 1.943285 11 F s
Vector 286 Occ=0.000000D+00 E= 2.652080D+00
MO Center= -1.6D-01, -1.8D-02, -4.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.513861 10 C s 184 -6.044502 7 C s
97 -4.660446 4 C s 39 4.568922 2 C s
186 -2.858450 7 C py 267 -2.488397 10 C s
100 -2.212406 4 C pz 358 -2.219287 13 C s
246 2.116215 9 F s 242 1.988584 9 F s
Vector 287 Occ=0.000000D+00 E= 2.671135D+00
MO Center= 5.0D-02, -2.2D-01, -6.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.344302 4 C s 271 -3.044821 10 C s
100 -2.434625 4 C pz 275 -2.414409 10 C s
126 2.386973 5 F s 184 -1.845889 7 C s
155 -1.831852 6 F s 93 -1.792762 4 C s
101 1.601818 4 C s 159 -1.517876 6 F s
Vector 288 Occ=0.000000D+00 E= 2.684036D+00
MO Center= -2.6D-01, 1.1D-01, -3.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 3.598038 7 C py 271 -3.098039 10 C s
213 2.891255 8 F s 184 2.408575 7 C s
39 -2.245991 2 C s 35 1.917086 2 C s
242 -1.890406 9 F s 201 -1.877326 7 C dyy
217 1.827806 8 F s 43 1.668309 2 C s
Vector 289 Occ=0.000000D+00 E= 2.699938D+00
MO Center= -4.7D-01, -1.4D-01, -3.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.842504 6 F s 100 2.328205 4 C pz
93 -2.001260 4 C s 186 -1.982321 7 C py
116 -1.838327 4 C dzz 272 1.817497 10 C px
98 1.566789 4 C px 99 1.570542 4 C py
97 1.474588 4 C s 213 -1.304288 8 F s
Vector 290 Occ=0.000000D+00 E= 2.720259D+00
MO Center= 3.8D-01, -2.8D-01, -2.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.383727 7 C s 97 -5.429786 4 C s
188 -3.706235 7 C s 362 2.819133 13 C s
180 -2.295140 7 C s 187 2.202156 7 C pz
361 2.021743 13 C pz 358 -1.914675 13 C s
201 -1.826118 7 C dyy 300 -1.575671 11 F s
Vector 291 Occ=0.000000D+00 E= 2.736432D+00
MO Center= 1.7D-01, 1.3D-01, -2.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.099340 10 C s 184 -4.691058 7 C s
358 -3.172487 13 C s 273 -2.514932 10 C py
126 2.312828 5 F s 288 -2.217153 10 C dyy
267 -2.165828 10 C s 187 -2.091960 7 C pz
329 1.991240 12 F s 180 1.645296 7 C s
Vector 292 Occ=0.000000D+00 E= 2.791155D+00
MO Center= -3.6D-01, 2.2D-01, 4.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.072063 4 C s 184 -4.784807 7 C s
39 -4.699267 2 C s 101 -4.010370 4 C s
185 2.532619 7 C px 271 2.384098 10 C s
354 1.871941 13 C s 99 1.859700 4 C py
361 1.840078 13 C pz 43 1.826120 2 C s
Vector 293 Occ=0.000000D+00 E= 2.817710D+00
MO Center= -7.2D-01, 5.6D-01, -2.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.954160 4 C s 271 5.797047 10 C s
358 -5.576565 13 C s 39 5.301193 2 C s
275 -5.246736 10 C s 97 -3.128442 4 C s
466 -2.704829 17 H s 267 -2.670465 10 C s
43 -2.414265 2 C s 272 -2.390843 10 C px
Vector 294 Occ=0.000000D+00 E= 2.828698D+00
MO Center= -8.8D-01, 2.9D-01, -8.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.124287 2 C s 101 4.121570 4 C s
271 4.067060 10 C s 466 -2.732520 17 H s
97 -2.353080 4 C s 43 -2.286810 2 C s
57 1.882015 2 C dyz 99 -1.832224 4 C py
187 -1.614189 7 C pz 41 -1.591058 2 C py
Vector 295 Occ=0.000000D+00 E= 2.916709D+00
MO Center= -6.5D-02, -1.1D-01, 1.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.948933 10 C s 271 -4.955142 10 C s
358 4.070784 13 C s 362 -2.954276 13 C s
97 2.625327 4 C s 185 2.563951 7 C px
466 -2.483591 17 H s 354 -2.361572 13 C s
101 -2.214813 4 C s 184 1.939815 7 C s
Vector 296 Occ=0.000000D+00 E= 2.939251D+00
MO Center= 2.3D-01, 1.2D-01, -4.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.818700 9 F s 286 2.540737 10 C dxy
186 -2.105130 7 C py 43 2.089557 2 C s
466 -1.964450 17 H s 185 -1.939024 7 C px
203 -1.712966 7 C dzz 187 1.639230 7 C pz
416 1.484835 15 F s 373 -1.466224 13 C dxy
Vector 297 Occ=0.000000D+00 E= 2.987819D+00
MO Center= -1.4D+00, 4.7D-01, -7.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.500656 4 C s 275 -3.404856 10 C s
101 3.113072 4 C s 466 -2.755493 17 H s
40 -2.582044 2 C px 43 -2.470278 2 C s
362 1.845879 13 C s 39 -1.796065 2 C s
116 -1.540135 4 C dzz 358 -1.486553 13 C s
Vector 298 Occ=0.000000D+00 E= 3.001386D+00
MO Center= -6.8D-01, -4.1D-02, -7.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.876772 4 C s 39 3.816256 2 C s
184 3.404345 7 C s 99 -2.668129 4 C py
112 2.546839 4 C dxy 199 2.023003 7 C dxy
213 2.026869 8 F s 186 1.871185 7 C py
273 1.667069 10 C py 333 -1.630258 12 F s
Vector 299 Occ=0.000000D+00 E= 3.047838D+00
MO Center= -1.1D-01, -2.0D-01, -8.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.062109 7 C s 271 -3.145888 10 C s
186 2.257432 7 C py 113 2.235229 4 C dxz
187 2.222702 7 C pz 272 2.015752 10 C px
200 1.960342 7 C dxz 466 -1.851938 17 H s
100 -1.798163 4 C pz 180 -1.790135 7 C s
Vector 300 Occ=0.000000D+00 E= 3.119170D+00
MO Center= 1.1D-01, -1.9D-02, -4.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -2.727103 7 C s 43 2.666538 2 C s
97 -2.079703 4 C s 184 2.044331 7 C s
213 1.930335 8 F s 274 1.805207 10 C pz
99 1.478055 4 C py 201 -1.414635 7 C dyy
358 -1.381578 13 C s 300 1.372301 11 F s
Vector 301 Occ=0.000000D+00 E= 3.135971D+00
MO Center= 2.9D-01, -9.1D-02, 9.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.676526 2 C s 184 2.491095 7 C s
188 -1.903694 7 C s 271 -1.815502 10 C s
287 -1.812669 10 C dxz 373 1.660971 13 C dxy
376 1.538119 13 C dyz 272 1.529267 10 C px
300 -1.411047 11 F s 329 1.183693 12 F s
Vector 302 Occ=0.000000D+00 E= 3.151564D+00
MO Center= 6.7D-01, -2.9D-01, 1.3D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.934579 7 C s 271 1.956140 10 C s
362 -1.807458 13 C s 329 1.782441 12 F s
273 -1.746967 10 C py 184 -1.641558 7 C s
288 -1.600933 10 C dyy 376 1.538943 13 C dyz
289 1.516255 10 C dyz 275 -1.463694 10 C s
Vector 303 Occ=0.000000D+00 E= 3.246496D+00
MO Center= -5.2D-02, -7.7D-02, -2.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.875626 10 C s 188 2.467534 7 C s
416 2.063520 15 F s 329 1.968633 12 F s
126 -1.917403 5 F s 185 -1.803152 7 C px
358 -1.805739 13 C s 155 -1.760041 6 F s
445 1.699950 16 F s 362 -1.679934 13 C s
Vector 304 Occ=0.000000D+00 E= 3.308694D+00
MO Center= -4.6D-01, 4.4D-02, -3.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.833961 7 C s 39 2.203446 2 C s
242 -1.852084 9 F s 101 -1.497816 4 C s
275 -1.490746 10 C s 466 1.318163 17 H s
99 -1.191816 4 C py 246 -1.134250 9 F s
186 1.017103 7 C py 187 -1.010076 7 C pz
Vector 305 Occ=0.000000D+00 E= 3.328745D+00
MO Center= 6.1D-02, -1.1D-01, -3.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.284379 7 C s 300 1.140051 11 F s
100 1.114680 4 C pz 155 1.069767 6 F s
272 -1.067928 10 C px 35 -0.943911 2 C s
39 0.827799 2 C s 101 -0.815112 4 C s
159 0.807846 6 F s 466 0.810715 17 H s
Vector 306 Occ=0.000000D+00 E= 3.352271D+00
MO Center= -1.0D+00, 4.9D-01, -6.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.546214 2 C dyz 38 1.366551 2 C pz
68 1.336039 3 F s 55 1.209760 2 C dxz
42 1.150046 2 C pz 54 -1.008145 2 C dxy
100 1.011575 4 C pz 126 -0.803446 5 F s
51 -0.746243 2 C dyz 72 0.732650 3 F s
Vector 307 Occ=0.000000D+00 E= 3.367712D+00
MO Center= -3.0D-01, 1.7D-01, -1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.533627 7 C s 101 -1.946211 4 C s
39 1.927136 2 C s 57 -1.808797 2 C dyz
10 1.462137 1 F s 100 -1.449283 4 C pz
300 -1.350207 11 F s 98 1.233338 4 C px
271 1.234276 10 C s 387 -1.234776 14 F s
Vector 308 Occ=0.000000D+00 E= 3.383947D+00
MO Center= 2.2D-01, 1.6D-01, 2.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.038233 4 C s 275 -2.448268 10 C s
188 -2.318469 7 C s 272 -2.127937 10 C px
39 -2.032430 2 C s 300 1.978316 11 F s
466 -1.592665 17 H s 271 1.498276 10 C s
445 1.248060 16 F s 41 1.186005 2 C py
Vector 309 Occ=0.000000D+00 E= 3.398560D+00
MO Center= 5.6D-02, -7.3D-02, 6.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 2.015114 15 F s 39 -1.720037 2 C s
275 1.633382 10 C s 360 -1.629302 13 C py
188 -1.545599 7 C s 374 -1.485538 13 C dxz
271 -1.325266 10 C s 186 1.247191 7 C py
361 -1.135043 13 C pz 100 -1.101344 4 C pz
Vector 310 Occ=0.000000D+00 E= 3.431256D+00
MO Center= 1.1D-01, -7.4D-02, 3.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.034676 4 C s 358 2.576367 13 C s
184 -1.958869 7 C s 466 -1.846574 17 H s
242 -1.586651 9 F s 39 -1.523305 2 C s
387 -1.490484 14 F s 187 -1.458494 7 C pz
360 -1.414847 13 C py 300 -1.322667 11 F s
Vector 311 Occ=0.000000D+00 E= 3.456567D+00
MO Center= -3.7D-02, -3.5D-02, 1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.329645 4 C s 126 -1.794033 5 F s
39 -1.723944 2 C s 300 -1.548726 11 F s
274 -1.430152 10 C pz 35 1.413255 2 C s
329 -1.407661 12 F s 374 1.380840 13 C dxz
213 -1.357376 8 F s 376 -1.322175 13 C dyz
Vector 312 Occ=0.000000D+00 E= 3.464605D+00
MO Center= -1.1D+00, 6.0D-01, -5.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.981751 7 C s 466 -2.133885 17 H s
43 -1.879880 2 C s 98 1.864916 4 C px
41 -1.735537 2 C py 97 1.736487 4 C s
14 1.381921 1 F s 40 -1.305868 2 C px
373 -1.183407 13 C dxy 56 1.136850 2 C dyy
Vector 313 Occ=0.000000D+00 E= 3.468687D+00
MO Center= -8.0D-01, 4.8D-01, -4.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 2.886377 13 C s 55 1.977999 2 C dxz
155 -1.964186 6 F s 466 -1.799510 17 H s
100 -1.685348 4 C pz 445 -1.633038 16 F s
242 -1.589726 9 F s 202 -1.407039 7 C dyz
39 -1.201326 2 C s 40 -1.177337 2 C px
Vector 314 Occ=0.000000D+00 E= 3.484658D+00
MO Center= -2.5D-01, 1.8D-01, 9.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 3.228402 10 C s 101 -2.224537 4 C s
373 2.228864 13 C dxy 155 1.870234 6 F s
445 1.716105 16 F s 41 -1.639822 2 C py
362 -1.478255 13 C s 55 1.456212 2 C dxz
115 -1.450134 4 C dyz 358 -1.381502 13 C s
Vector 315 Occ=0.000000D+00 E= 3.517917D+00
MO Center= 1.2D-01, -2.6D-02, 6.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.026279 7 C s 101 -4.293915 4 C s
376 -2.466155 13 C dyz 273 -1.802007 10 C py
300 -1.713608 11 F s 358 1.720068 13 C s
272 1.577334 10 C px 387 -1.458556 14 F s
374 1.434562 13 C dxz 391 -1.387332 14 F s
Vector 316 Occ=0.000000D+00 E= 3.527585D+00
MO Center= 5.0D-01, -2.3D-01, 1.3D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 3.077655 10 C s 374 -2.401644 13 C dxz
362 -2.227886 13 C s 376 -1.954873 13 C dyz
271 1.623918 10 C s 361 -1.591202 13 C pz
267 -1.404666 10 C s 290 -1.379767 10 C dzz
360 1.336919 13 C py 97 -1.317965 4 C s
Vector 317 Occ=0.000000D+00 E= 3.557719D+00
MO Center= 5.9D-01, -2.1D-01, 9.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.705364 7 C s 275 -4.477613 10 C s
358 4.488215 13 C s 361 -4.455603 13 C pz
274 -3.521491 10 C pz 271 -2.468038 10 C s
101 -2.056460 4 C s 272 1.918312 10 C px
377 1.920886 13 C dzz 287 1.686738 10 C dxz
Vector 318 Occ=0.000000D+00 E= 3.576797D+00
MO Center= -1.2D+00, 5.7D-01, -8.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.617991 4 C s 188 -5.005578 7 C s
99 3.628056 4 C py 54 3.066736 2 C dxy
39 -2.657587 2 C s 41 2.548970 2 C py
43 -1.667484 2 C s 275 1.587131 10 C s
187 -1.558297 7 C pz 114 1.374745 4 C dyy
Vector 319 Occ=0.000000D+00 E= 3.620255D+00
MO Center= -1.5D-01, -1.2D-01, -5.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.471553 10 C s 185 -3.154048 7 C px
187 -2.902457 7 C pz 98 -2.579060 4 C px
272 -2.252964 10 C px 100 -1.943519 4 C pz
200 -1.832264 7 C dxz 274 -1.732060 10 C pz
111 -1.715858 4 C dxx 97 -1.672421 4 C s
Vector 320 Occ=0.000000D+00 E= 3.629915D+00
MO Center= 2.2D-01, -2.3D-01, -4.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.638064 7 C s 39 2.561935 2 C s
185 1.952243 7 C px 43 -1.911653 2 C s
272 1.836223 10 C px 273 -1.607046 10 C py
200 -1.525744 7 C dxz 329 1.526520 12 F s
98 1.470291 4 C px 112 -1.383945 4 C dxy
Vector 321 Occ=0.000000D+00 E= 3.656206D+00
MO Center= -1.2D-02, -6.2D-02, -2.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.980957 4 C s 43 -3.401045 2 C s
184 -3.140220 7 C s 98 2.691249 4 C px
274 -2.543378 10 C pz 188 -2.494460 7 C s
112 2.343649 4 C dxy 287 2.282005 10 C dxz
186 -2.018380 7 C py 187 -1.991049 7 C pz
Vector 322 Occ=0.000000D+00 E= 3.673862D+00
MO Center= -4.4D-01, 2.5D-01, -5.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.711484 4 C s 184 -4.565762 7 C s
39 3.688838 2 C s 43 -2.883259 2 C s
40 2.820064 2 C px 68 -2.392183 3 F s
329 2.043569 12 F s 99 -1.905907 4 C py
186 -1.716632 7 C py 188 -1.671600 7 C s
Vector 323 Occ=0.000000D+00 E= 3.683148D+00
MO Center= -3.6D-01, 2.1D-01, -4.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.495836 7 C s 466 2.144894 17 H s
274 2.043559 10 C pz 126 -2.019544 5 F s
101 -1.987846 4 C s 187 1.920299 7 C pz
287 -1.836578 10 C dxz 115 -1.809037 4 C dyz
10 -1.685425 1 F s 97 -1.679106 4 C s
Vector 324 Occ=0.000000D+00 E= 3.696598D+00
MO Center= 1.8D-02, -5.4D-02, -3.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 2.681237 10 C dyz 271 -2.414065 10 C s
97 2.247550 4 C s 185 2.027620 7 C px
115 -1.981830 4 C dyz 287 -1.736260 10 C dxz
98 1.575267 4 C px 199 1.439193 7 C dxy
10 -1.407055 1 F s 112 1.381966 4 C dxy
Vector 325 Occ=0.000000D+00 E= 3.704343D+00
MO Center= -3.0D-01, -1.5D-02, -3.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.195325 4 C s 275 -5.522205 10 C s
112 2.631648 4 C dxy 43 -2.407463 2 C s
186 -2.269669 7 C py 362 2.080410 13 C s
286 -1.753262 10 C dxy 289 -1.651117 10 C dyz
246 1.518106 9 F s 115 1.470124 4 C dyz
Vector 326 Occ=0.000000D+00 E= 3.720288D+00
MO Center= -3.7D-01, -1.1D-01, -5.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.091675 7 C s 113 -3.668017 4 C dxz
184 2.750628 7 C s 202 2.114693 7 C dyz
200 -2.044330 7 C dxz 275 -1.903566 10 C s
187 1.480566 7 C pz 289 1.428894 10 C dyz
199 1.373994 7 C dxy 57 1.282269 2 C dyz
Vector 327 Occ=0.000000D+00 E= 3.793930D+00
MO Center= 1.9D-01, -1.7D-01, -2.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.916276 7 C s 275 -5.588980 10 C s
199 -2.792708 7 C dxy 198 -2.690092 7 C dxx
112 -2.298827 4 C dxy 289 2.231866 10 C dyz
290 2.161760 10 C dzz 300 -2.128922 11 F s
329 1.910232 12 F s 273 -1.787389 10 C py
Vector 328 Occ=0.000000D+00 E= 3.822637D+00
MO Center= -8.7D-02, -1.0D-01, -5.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.817863 8 F s 242 -3.757977 9 F s
186 2.746311 7 C py 200 -2.698261 7 C dxz
115 2.251169 4 C dyz 466 2.223310 17 H s
182 2.084867 7 C py 155 -2.070511 6 F s
188 2.048773 7 C s 201 -1.990165 7 C dyy
Vector 329 Occ=0.000000D+00 E= 3.884142D+00
MO Center= -1.3D-01, -1.6D-02, -4.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.769234 2 C s 466 2.354819 17 H s
40 2.231572 2 C px 185 -2.021133 7 C px
242 1.926689 9 F s 358 -1.933980 13 C s
126 1.829189 5 F s 97 -1.793153 4 C s
99 -1.773737 4 C py 36 1.719929 2 C px
Vector 330 Occ=0.000000D+00 E= 3.954126D+00
MO Center= -6.2D-01, 3.0D-01, -3.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 3.345429 13 C s 275 -3.327778 10 C s
43 3.089190 2 C s 188 -2.923189 7 C s
466 2.695566 17 H s 416 2.502003 15 F s
155 2.415468 6 F s 445 -2.316688 16 F s
126 -2.246190 5 F s 101 -2.170480 4 C s
Vector 331 Occ=0.000000D+00 E= 4.004673D+00
MO Center= -1.3D+00, 1.3D+00, -9.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.508003 3 F s 10 -4.519831 1 F s
275 -3.509172 10 C s 14 2.400318 1 F s
362 2.338324 13 C s 72 -2.226097 3 F s
271 2.052322 10 C s 445 2.039491 16 F s
329 -1.953546 12 F s 155 -1.883886 6 F s
Vector 332 Occ=0.000000D+00 E= 4.036542D+00
MO Center= 2.8D-01, -6.5D-01, 1.5D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 7.760569 14 F s 445 -5.099433 16 F s
101 -4.818083 4 C s 275 -3.203331 10 C s
188 3.031324 7 C s 43 2.685370 2 C s
360 2.457899 13 C py 356 2.388335 13 C py
416 -2.397551 15 F s 389 2.373127 14 F py
Vector 333 Occ=0.000000D+00 E= 4.049520D+00
MO Center= 7.8D-01, -1.7D-02, 1.5D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 7.545454 15 F s 445 -3.995084 16 F s
184 -3.090243 7 C s 300 2.503606 11 F s
387 -2.099986 14 F s 213 -1.906162 8 F s
271 -1.815349 10 C s 97 1.708311 4 C s
433 -1.702579 15 F dyy 359 -1.634394 13 C px
Vector 334 Occ=0.000000D+00 E= 4.064835D+00
MO Center= -2.2D+00, 1.0D+00, -1.1D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 3.442332 2 C pz 10 -3.126220 1 F s
68 2.251851 3 F s 271 2.235043 10 C s
358 -1.960532 13 C s 416 1.784367 15 F s
72 1.731857 3 F s 14 -1.398397 1 F s
57 1.197825 2 C dyz 474 -1.190713 17 H pz
Vector 335 Occ=0.000000D+00 E= 4.103156D+00
MO Center= -4.4D-01, -2.2D-01, -5.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -5.125424 10 C s 155 4.744466 6 F s
126 -4.159711 5 F s 329 -4.065958 12 F s
213 3.329596 8 F s 188 3.300623 7 C s
362 3.225098 13 C s 97 -2.905204 4 C s
300 2.315878 11 F s 184 -2.236377 7 C s
Vector 336 Occ=0.000000D+00 E= 4.118796D+00
MO Center= 7.4D-02, 2.5D-01, -3.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.375699 4 C s 242 -5.124172 9 F s
43 -3.932657 2 C s 416 3.633710 15 F s
188 -3.337478 7 C s 300 -3.102302 11 F s
68 -3.007406 3 F s 97 -2.822750 4 C s
329 2.790457 12 F s 10 -2.461037 1 F s
Vector 337 Occ=0.000000D+00 E= 4.137365D+00
MO Center= -1.0D+00, 4.2D-01, -3.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.862808 7 C s 275 -3.354017 10 C s
10 2.829590 1 F s 155 -2.641337 6 F s
445 2.391608 16 F s 416 2.362539 15 F s
271 2.167373 10 C s 358 -2.105458 13 C s
300 -1.923365 11 F s 362 1.752514 13 C s
Vector 338 Occ=0.000000D+00 E= 4.140831D+00
MO Center= -3.3D-01, 1.5D-01, -1.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.809119 2 C s 275 3.917368 10 C s
188 -3.779077 7 C s 101 3.544715 4 C s
300 3.417154 11 F s 97 -3.393146 4 C s
184 3.209712 7 C s 358 2.929590 13 C s
416 -2.698912 15 F s 213 -2.653190 8 F s
Vector 339 Occ=0.000000D+00 E= 4.187294D+00
MO Center= 1.8D-01, -1.9D-01, -2.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.941969 11 F s 155 -5.134627 6 F s
101 -3.995565 4 C s 387 3.558609 14 F s
275 3.185953 10 C s 68 -3.075736 3 F s
126 3.066970 5 F s 100 -2.415059 4 C pz
329 -2.364352 12 F s 272 -2.272515 10 C px
Vector 340 Occ=0.000000D+00 E= 4.226001D+00
MO Center= 1.7D-01, -1.9D-01, 1.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -4.992102 9 F s 213 4.571796 8 F s
358 4.327878 13 C s 97 4.067363 4 C s
43 3.778806 2 C s 445 -3.473488 16 F s
10 3.080869 1 F s 101 -2.933132 4 C s
387 -2.601313 14 F s 39 -2.433681 2 C s
Vector 341 Occ=0.000000D+00 E= 4.253335D+00
MO Center= 3.6D-01, 2.0D-01, 2.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.458447 10 C s 68 -4.044728 3 F s
329 -3.984129 12 F s 300 -3.760038 11 F s
155 -3.659336 6 F s 101 -3.598728 4 C s
10 -3.410205 1 F s 39 2.804178 2 C s
97 2.397261 4 C s 213 -2.283609 8 F s
Vector 342 Occ=0.000000D+00 E= 4.274895D+00
MO Center= 2.8D-01, -2.1D-01, 5.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.192782 7 C s 97 -3.722510 4 C s
445 3.332743 16 F s 387 2.834308 14 F s
213 -2.601319 8 F s 275 -2.412105 10 C s
362 2.388788 13 C s 10 2.014052 1 F s
358 -1.896101 13 C s 130 1.743316 5 F s
Vector 343 Occ=0.000000D+00 E= 4.284532D+00
MO Center= 1.1D-03, -2.5D-01, 1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.329266 4 C s 97 3.147781 4 C s
329 3.019383 12 F s 184 -2.540181 7 C s
126 -2.325243 5 F s 271 -2.139810 10 C s
43 -2.057218 2 C s 188 -1.812318 7 C s
39 -1.457668 2 C s 358 1.363927 13 C s
Vector 344 Occ=0.000000D+00 E= 4.312989D+00
MO Center= -6.1D-02, -5.3D-01, 2.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.779738 4 C s 184 -6.145319 7 C s
126 6.051173 5 F s 43 -5.028770 2 C s
213 4.513559 8 F s 271 3.861725 10 C s
97 -3.826118 4 C s 329 -3.428259 12 F s
155 3.294056 6 F s 362 -2.813030 13 C s
Vector 345 Occ=0.000000D+00 E= 4.321713D+00
MO Center= 7.2D-02, 5.7D-01, -5.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.967470 10 C s 242 4.833817 9 F s
329 4.550011 12 F s 362 -4.097562 13 C s
101 -3.992299 4 C s 184 -3.722640 7 C s
271 -3.377118 10 C s 126 -2.844851 5 F s
300 2.835323 11 F s 97 2.222144 4 C s
Vector 346 Occ=0.000000D+00 E= 4.328210D+00
MO Center= -3.1D-01, -5.3D-02, 8.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.514154 7 C s 275 -8.312195 10 C s
184 -7.091675 7 C s 101 -4.815998 4 C s
242 4.181021 9 F s 213 3.462356 8 F s
445 -3.434311 16 F s 10 -3.305823 1 F s
155 2.212072 6 F s 191 2.112105 7 C pz
Vector 347 Occ=0.000000D+00 E= 4.355504D+00
MO Center= 2.2D-01, -9.0D-02, -2.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.867162 4 C s 275 -13.400587 10 C s
362 8.581486 13 C s 43 -8.388560 2 C s
103 3.140925 4 C py 300 -2.989913 11 F s
304 2.796418 11 F s 126 2.772457 5 F s
155 2.479851 6 F s 159 -2.155854 6 F s
Vector 348 Occ=0.000000D+00 E= 4.366635D+00
MO Center= 2.9D-01, -8.0D-01, -9.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.988266 7 C s 101 -13.000627 4 C s
275 -11.122135 10 C s 213 4.701326 8 F s
217 -3.208901 8 F s 242 3.203639 9 F s
191 2.784539 7 C pz 102 -2.722301 4 C px
271 -2.687832 10 C s 246 -2.632629 9 F s
Vector 349 Occ=0.000000D+00 E= 4.378865D+00
MO Center= 3.0D-01, -1.3D-01, 2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.885642 10 C s 275 -3.771511 10 C s
188 3.481404 7 C s 300 -3.486902 11 F s
101 3.333188 4 C s 213 -3.172546 8 F s
242 2.743907 9 F s 97 -2.652798 4 C s
449 2.587194 16 F s 445 -2.531653 16 F s
Vector 350 Occ=0.000000D+00 E= 4.405869D+00
MO Center= -1.1D-02, -1.5D-01, -2.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.021530 10 C s 362 -4.593832 13 C s
242 -3.671893 9 F s 271 2.988471 10 C s
358 -2.866954 13 C s 188 2.576083 7 C s
126 -2.488366 5 F s 217 -2.198148 8 F s
43 -2.093308 2 C s 184 2.090093 7 C s
Vector 351 Occ=0.000000D+00 E= 4.418415D+00
MO Center= -4.3D-01, 3.8D-01, -1.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.619061 4 C s 275 -6.613505 10 C s
43 -5.991474 2 C s 97 3.955609 4 C s
329 -3.269441 12 F s 188 2.772947 7 C s
39 -2.423619 2 C s 213 -2.189255 8 F s
130 -2.096764 5 F s 155 -2.078652 6 F s
Vector 352 Occ=0.000000D+00 E= 4.428857D+00
MO Center= -2.4D-01, 2.2D-01, 4.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.345905 10 C s 362 -5.768965 13 C s
101 5.601217 4 C s 329 5.203326 12 F s
43 -4.851043 2 C s 126 4.718925 5 F s
333 -3.917877 12 F s 130 -3.699455 5 F s
184 -3.192161 7 C s 188 2.097985 7 C s
Vector 353 Occ=0.000000D+00 E= 4.478610D+00
MO Center= -3.3D-01, 3.4D-02, -6.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.437182 2 C s 101 -2.580045 4 C s
271 -1.948248 10 C s 213 1.885333 8 F s
39 1.835204 2 C s 184 -1.742991 7 C s
97 1.684596 4 C s 181 -1.666180 7 C px
362 -1.658273 13 C s 300 1.552195 11 F s
Vector 354 Occ=0.000000D+00 E= 4.875611D+00
MO Center= -2.3D+00, 1.1D+00, -1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.824411 4 C s 43 -5.653517 2 C s
188 -2.598406 7 C s 184 1.494806 7 C s
36 -1.403971 2 C px 275 -1.405445 10 C s
103 1.370253 4 C py 467 1.358792 17 H s
469 -1.208181 17 H px 97 -1.031592 4 C s
Vector 355 Occ=0.000000D+00 E= 6.301388D+00
MO Center= 1.2D+00, -7.7D-01, 1.3D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.092725 7 C s 101 -2.305635 4 C s
278 2.004764 10 C pz 362 -1.814556 13 C s
43 1.358480 2 C s 275 -1.303696 10 C s
190 0.952010 7 C py 384 0.851313 14 F px
271 0.835654 10 C s 380 -0.686021 14 F px
Vector 356 Occ=0.000000D+00 E= 6.310118D+00
MO Center= 3.8D-01, -5.0D-01, 4.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.953551 7 C s 275 -1.887296 10 C s
43 -1.237009 2 C s 103 0.825963 4 C py
189 -0.790643 7 C px 213 0.743578 8 F s
362 0.710302 13 C s 414 0.670594 15 F py
273 -0.631866 10 C py 187 -0.623199 7 C pz
Vector 357 Occ=0.000000D+00 E= 6.322039D+00
MO Center= -4.5D-01, 1.1D+00, -9.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.901135 2 C s 188 -2.855269 7 C s
39 1.950498 2 C s 97 -1.495996 4 C s
101 -1.195153 4 C s 362 0.920897 13 C s
14 -0.846840 1 F s 67 0.839799 3 F pz
103 -0.808259 4 C py 191 -0.725443 7 C pz
Vector 358 Occ=0.000000D+00 E= 6.331493D+00
MO Center= -1.3D-01, 1.7D-01, 3.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.743055 2 C s 43 1.155889 2 C s
188 -1.012224 7 C s 275 -0.949010 10 C s
184 -0.896881 7 C s 362 0.738897 13 C s
414 0.724639 15 F py 443 -0.724087 16 F py
72 -0.677040 3 F s 41 0.635145 2 C py
Vector 359 Occ=0.000000D+00 E= 6.333273D+00
MO Center= 3.7D-01, -1.0D-02, 1.4D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.027026 10 C s 362 -2.172786 13 C s
97 -1.645355 4 C s 43 -1.191508 2 C s
360 -1.177171 13 C py 391 -1.030919 14 F s
189 -0.949647 7 C px 39 0.928402 2 C s
449 0.812152 16 F s 277 -0.755848 10 C py
Vector 360 Occ=0.000000D+00 E= 6.342147D+00
MO Center= 1.1D-01, 7.4D-02, 4.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.448430 7 C s 275 -2.575906 10 C s
39 -2.073488 2 C s 43 -1.841311 2 C s
278 1.167624 10 C pz 101 -1.161682 4 C s
102 -1.136021 4 C px 184 0.934349 7 C s
276 0.796659 10 C px 361 0.638417 13 C pz
Vector 361 Occ=0.000000D+00 E= 6.353037D+00
MO Center= 3.7D-01, 1.4D-01, 9.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.156228 10 C s 362 -3.146489 13 C s
358 -2.517073 13 C s 188 -2.334418 7 C s
101 2.208665 4 C s 43 -1.513166 2 C s
184 1.508459 7 C s 39 -1.015651 2 C s
365 0.914242 13 C pz 391 0.904476 14 F s
Vector 362 Occ=0.000000D+00 E= 6.365713D+00
MO Center= -5.4D-01, 1.2D-01, -2.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.510160 10 C s 101 -4.010552 4 C s
189 -3.100291 7 C px 191 -1.832671 7 C pz
278 -1.814281 10 C pz 102 -1.611726 4 C px
39 -1.311852 2 C s 97 1.298186 4 C s
271 -1.156027 10 C s 43 -1.144187 2 C s
Vector 363 Occ=0.000000D+00 E= 6.379583D+00
MO Center= 2.2D-01, 3.0D-02, 4.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.327823 4 C s 188 -3.926683 7 C s
102 1.522386 4 C px 358 1.394133 13 C s
43 -1.129571 2 C s 189 1.094428 7 C px
184 0.935743 7 C s 275 0.733709 10 C s
159 -0.712853 6 F s 39 0.681895 2 C s
Vector 364 Occ=0.000000D+00 E= 6.396306D+00
MO Center= -1.1D-01, 1.0D-01, -1.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.229455 10 C s 101 -1.912301 4 C s
188 -1.836716 7 C s 449 -1.100319 16 F s
362 -1.085688 13 C s 359 -1.000529 13 C px
191 -0.969547 7 C pz 271 -0.878651 10 C s
384 -0.765546 14 F px 189 -0.752539 7 C px
Vector 365 Occ=0.000000D+00 E= 6.397711D+00
MO Center= 3.5D-01, -6.4D-03, 1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.131862 4 C s 188 -2.650092 7 C s
97 -2.055434 4 C s 39 1.892365 2 C s
362 -1.808901 13 C s 358 -1.231471 13 C s
43 -0.896943 2 C s 391 0.868667 14 F s
272 -0.848177 10 C px 184 0.832838 7 C s
Vector 366 Occ=0.000000D+00 E= 6.403264D+00
MO Center= 2.1D-01, 1.3D-01, 9.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.823962 7 C s 101 -2.539049 4 C s
275 -2.237946 10 C s 271 1.517018 10 C s
362 1.368041 13 C s 360 1.056591 13 C py
43 0.987269 2 C s 189 -0.823985 7 C px
391 0.794784 14 F s 329 -0.768464 12 F s
Vector 367 Occ=0.000000D+00 E= 6.410043D+00
MO Center= -1.9D-01, -1.1D-01, -4.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 3.226818 13 C s 101 1.915342 4 C s
271 -1.812689 10 C s 188 -1.460798 7 C s
275 1.354983 10 C s 43 -0.968323 2 C s
354 -0.904732 13 C s 391 -0.812901 14 F s
420 -0.764757 15 F s 210 -0.674463 8 F px
Vector 368 Occ=0.000000D+00 E= 6.414140D+00
MO Center= 1.3D-01, -4.2D-01, -3.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 2.481407 10 C s 101 2.189665 4 C s
188 -1.752001 7 C s 43 -1.106374 2 C s
217 -0.993863 8 F s 184 -0.977891 7 C s
362 -0.945822 13 C s 187 -0.902881 7 C pz
186 -0.886524 7 C py 272 -0.784945 10 C px
Vector 369 Occ=0.000000D+00 E= 6.422633D+00
MO Center= -2.6D-01, -2.8D-01, -6.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.909696 4 C s 188 -2.825439 7 C s
102 1.509645 4 C px 43 -0.948988 2 C s
189 0.917987 7 C px 362 -0.883139 13 C s
271 -0.863720 10 C s 152 -0.793785 6 F px
130 -0.755724 5 F s 275 0.714987 10 C s
Vector 370 Occ=0.000000D+00 E= 6.434332D+00
MO Center= 2.1D-01, -1.2D-01, -3.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.981782 7 C s 362 -1.978916 13 C s
101 1.840820 4 C s 43 -1.592862 2 C s
184 -1.415987 7 C s 333 -1.351802 12 F s
130 -1.198789 5 F s 273 1.185610 10 C py
100 1.155768 4 C pz 275 1.117719 10 C s
Vector 371 Occ=0.000000D+00 E= 6.445199D+00
MO Center= 2.9D-01, -2.4D-01, -4.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.626445 7 C s 275 -3.573769 10 C s
101 -2.086914 4 C s 97 1.808902 4 C s
271 1.652667 10 C s 362 1.221005 13 C s
187 -1.183900 7 C pz 358 -1.070625 13 C s
217 -1.001231 8 F s 186 -0.973620 7 C py
Vector 372 Occ=0.000000D+00 E= 6.455209D+00
MO Center= 5.3D-01, -3.5D-01, 6.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.981504 13 C s 362 1.529373 13 C s
275 1.286701 10 C s 354 -1.234124 13 C s
272 1.176381 10 C px 333 -1.180978 12 F s
246 -1.149982 9 F s 449 -1.125390 16 F s
242 -1.050424 9 F s 186 1.000012 7 C py
Vector 373 Occ=0.000000D+00 E= 6.462869D+00
MO Center= -1.0D-01, 2.1D-01, 6.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.820347 4 C s 43 -2.925341 2 C s
275 -2.305491 10 C s 362 2.194994 13 C s
39 2.121813 2 C s 103 1.537733 4 C py
271 1.421878 10 C s 97 -1.394338 4 C s
99 -1.155683 4 C py 278 -1.009217 10 C pz
Vector 374 Occ=0.000000D+00 E= 6.505027D+00
MO Center= -6.5D-01, 2.0D-01, 6.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.594393 4 C s 188 -4.126920 7 C s
275 3.667774 10 C s 184 2.428352 7 C s
362 -1.798463 13 C s 43 -1.486775 2 C s
445 1.308664 16 F s 272 1.138098 10 C px
155 -1.062533 6 F s 102 1.056742 4 C px
Vector 375 Occ=0.000000D+00 E= 6.517270D+00
MO Center= -8.0D-01, -2.7D-01, 5.1D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.462615 7 C s 101 -4.565018 4 C s
275 -3.330117 10 C s 97 3.117268 4 C s
184 -2.860365 7 C s 271 2.369455 10 C s
39 -2.275954 2 C s 191 1.174625 7 C pz
358 -1.154934 13 C s 189 -1.050139 7 C px
Vector 376 Occ=0.000000D+00 E= 6.527377D+00
MO Center= 7.2D-01, 5.8D-02, -4.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 2.014396 10 C s 188 -1.811748 7 C s
101 -1.403351 4 C s 97 -1.318784 4 C s
159 1.264438 6 F s 185 1.221766 7 C px
186 1.180855 7 C py 217 1.064775 8 F s
43 0.969233 2 C s 328 -0.924808 12 F pz
Vector 377 Occ=0.000000D+00 E= 6.543244D+00
MO Center= -5.6D-01, -2.5D-01, -7.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.332696 4 C s 188 3.561793 7 C s
362 -3.435540 13 C s 43 -3.359345 2 C s
97 2.835322 4 C s 275 2.543700 10 C s
217 -2.236861 8 F s 184 1.837585 7 C s
130 -1.792661 5 F s 186 -1.531984 7 C py
Vector 378 Occ=0.000000D+00 E= 6.557688D+00
MO Center= 6.3D-01, -1.4D-01, -3.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.731640 10 C s 362 -5.301785 13 C s
184 3.171860 7 C s 188 2.680964 7 C s
271 1.815185 10 C s 246 -1.799756 9 F s
278 1.771196 10 C pz 333 -1.688215 12 F s
242 -1.561001 9 F s 187 -1.461385 7 C pz
Vector 379 Occ=0.000000D+00 E= 6.574659D+00
MO Center= -8.9D-02, -1.3D-01, -6.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.552179 4 C s 184 -3.138692 7 C s
271 -3.031016 10 C s 101 2.934022 4 C s
188 -2.844000 7 C s 275 -2.808593 10 C s
189 1.840576 7 C px 39 1.807520 2 C s
304 1.583633 11 F s 300 1.403826 11 F s
Vector 380 Occ=0.000000D+00 E= 6.580288D+00
MO Center= 1.1D+00, -6.2D-02, -3.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.776266 10 C s 188 -7.501486 7 C s
271 4.857390 10 C s 184 -4.370791 7 C s
101 3.619338 4 C s 362 -2.972254 13 C s
333 -1.572605 12 F s 304 -1.511382 11 F s
267 -1.350773 10 C s 97 1.275516 4 C s
Vector 381 Occ=0.000000D+00 E= 6.619421D+00
MO Center= -1.3D+00, 1.0D+00, -1.2D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.319036 4 C s 43 -5.346117 2 C s
39 -4.850368 2 C s 97 3.993917 4 C s
103 1.392450 4 C py 358 1.210700 13 C s
14 1.180170 1 F s 188 -1.115504 7 C s
35 1.104176 2 C s 186 1.071461 7 C py
Vector 382 Occ=0.000000D+00 E= 6.742558D+00
MO Center= -1.3D+00, 1.1D+00, -6.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.218017 7 C s 275 -1.920840 10 C s
271 -1.540275 10 C s 101 1.522899 4 C s
184 1.488962 7 C s 43 -1.259553 2 C s
97 1.261544 4 C s 9 1.006371 1 F pz
39 -0.958091 2 C s 5 -0.747293 1 F pz
Vector 383 Occ=0.000000D+00 E= 6.781373D+00
MO Center= 6.2D-01, -6.0D-01, 1.3D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.553781 4 C s 385 -1.120317 14 F py
97 1.066087 4 C s 188 -0.991469 7 C s
360 0.844467 13 C py 381 0.827229 14 F py
356 -0.676658 13 C py 273 -0.665115 10 C py
391 0.636702 14 F s 442 0.634238 16 F px
Vector 384 Occ=0.000000D+00 E= 6.818108D+00
MO Center= 3.2D-01, -3.9D-01, -3.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.859008 4 C pz 273 -0.758778 10 C py
211 -0.675128 8 F py 297 -0.654700 11 F px
329 0.652963 12 F s 290 0.646078 10 C dzz
185 -0.638397 7 C px 155 0.586303 6 F s
126 -0.578427 5 F s 241 0.557915 9 F pz
Vector 385 Occ=0.000000D+00 E= 6.827988D+00
MO Center= 4.7D-01, -6.9D-02, 1.8D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.938320 7 C s 188 1.866609 7 C s
358 -1.399278 13 C s 362 -1.182183 13 C s
442 -0.962395 16 F px 180 -0.920808 7 C s
271 0.920709 10 C s 101 -0.899804 4 C s
186 -0.900295 7 C py 355 -0.846810 13 C px
Vector 386 Occ=0.000000D+00 E= 6.876079D+00
MO Center= -1.1D-01, -7.5D-02, -2.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.836937 7 C s 101 -2.899710 4 C s
275 -2.362045 10 C s 43 1.036880 2 C s
184 0.955242 7 C s 115 -0.823072 4 C dyz
200 0.669461 7 C dxz 297 -0.671049 11 F px
186 0.658418 7 C py 276 0.650309 10 C px
Vector 387 Occ=0.000000D+00 E= 6.935100D+00
MO Center= 5.4D-01, -4.0D-01, -3.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.194372 2 C s 358 -0.995052 13 C s
211 0.904813 8 F py 288 0.747931 10 C dyy
99 0.738002 4 C py 241 -0.732024 9 F pz
327 0.711711 12 F py 190 -0.697806 7 C py
362 0.695899 13 C s 97 0.677160 4 C s
Vector 388 Occ=0.000000D+00 E= 8.666826D+00
MO Center= 8.3D-01, -2.3D-01, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 12.402438 13 C s 271 -9.918691 10 C s
184 3.706321 7 C s 354 3.241691 13 C s
372 -3.017656 13 C dxx 375 -3.026243 13 C dyy
377 -2.966419 13 C dzz 366 -2.471818 13 C dxx
369 -2.470238 13 C dyy 371 -2.426519 13 C dzz
Vector 389 Occ=0.000000D+00 E= 8.676900D+00
MO Center= 5.5D-02, -3.6D-01, -4.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.550695 7 C s 97 -8.371621 4 C s
358 -4.988778 13 C s 271 -3.898409 10 C s
180 2.872499 7 C s 203 -2.830506 7 C dzz
198 -2.791210 7 C dxx 201 -2.775432 7 C dyy
195 -2.263894 7 C dyy 197 -2.244049 7 C dzz
Vector 390 Occ=0.000000D+00 E= 8.704127D+00
MO Center= -1.0D+00, 4.8D-01, -6.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.814408 2 C s 97 -7.920701 4 C s
271 5.077877 10 C s 184 -3.239036 7 C s
35 2.911862 2 C s 358 2.811340 13 C s
53 -2.747117 2 C dxx 58 -2.626936 2 C dzz
56 -2.603729 2 C dyy 47 -2.217960 2 C dxx
Vector 391 Occ=0.000000D+00 E= 8.724694D+00
MO Center= -7.2D-01, 4.3D-01, -4.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.800648 2 C s 97 6.429981 4 C s
271 -5.216552 10 C s 35 3.569516 2 C s
358 -3.137359 13 C s 101 -2.422395 4 C s
93 2.349111 4 C s 267 -2.217316 10 C s
43 2.193988 2 C s 53 -2.174560 2 C dxx
Vector 392 Occ=0.000000D+00 E= 8.772353D+00
MO Center= 1.7D-01, -1.7D-01, -3.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.463535 7 C s 271 6.150700 10 C s
97 4.682224 4 C s 180 3.280714 7 C s
267 2.985129 10 C s 93 2.657072 4 C s
192 -1.924784 7 C dxx 197 -1.900793 7 C dzz
198 -1.899722 7 C dxx 195 -1.868251 7 C dyy
Vector 393 Occ=0.000000D+00 E= 8.982407D+00
MO Center= 4.7D-01, -3.2D-01, 1.5D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.564145 4 C s 188 -1.258180 7 C s
275 1.083933 10 C s 397 -0.954690 14 F dxz
39 -0.899756 2 C s 457 0.762950 16 F dyz
271 0.658254 10 C s 428 -0.629397 15 F dyz
426 0.596917 15 F dxz 101 0.524202 4 C s
Vector 394 Occ=0.000000D+00 E= 8.990701D+00
MO Center= 8.2D-01, -7.4D-01, 1.1D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.796545 4 C s 428 -0.722043 15 F dyz
188 0.701793 7 C s 39 -0.593148 2 C s
425 0.553744 15 F dxy 251 -0.544364 9 F dxy
395 0.545605 14 F dxx 400 -0.522196 14 F dzz
223 0.503439 8 F dxz 43 -0.464801 2 C s
Vector 395 Occ=0.000000D+00 E= 9.006793D+00
MO Center= 4.6D-01, 6.4D-02, 1.3D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.605792 2 C s 188 -0.991622 7 C s
184 -0.916896 7 C s 97 -0.797366 4 C s
425 0.772849 15 F dxy 358 -0.727455 13 C s
457 0.721582 16 F dyz 454 0.662240 16 F dxy
14 -0.595150 1 F s 271 0.476582 10 C s
Vector 396 Occ=0.000000D+00 E= 9.007928D+00
MO Center= 1.5D-01, -2.1D-02, -9.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 0.746393 13 C s 78 -0.615994 3 F dxz
312 -0.521206 11 F dyz 271 -0.491336 10 C s
457 -0.471660 16 F dyz 273 0.458555 10 C py
329 -0.430679 12 F s 397 0.430857 14 F dxz
20 -0.382468 1 F dxz 254 0.375194 9 F dyz
Vector 397 Occ=0.000000D+00 E= 9.010814D+00
MO Center= -1.1D+00, -2.6D-01, -8.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.336260 7 C s 97 -1.111206 4 C s
101 -0.812931 4 C s 136 0.681185 5 F dxz
138 -0.653485 5 F dyz 184 0.654005 7 C s
39 0.633203 2 C s 167 -0.611312 6 F dyz
187 0.535581 7 C pz 165 0.491646 6 F dxz
Vector 398 Occ=0.000000D+00 E= 9.018871D+00
MO Center= 7.7D-01, 2.2D-01, -3.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.195110 2 C s 358 1.190689 13 C s
188 1.046022 7 C s 312 -0.947126 11 F dyz
97 0.863957 4 C s 339 0.864908 12 F dxz
362 -0.783693 13 C s 213 0.558446 8 F s
275 0.538217 10 C s 318 0.462219 11 F dyz
Vector 399 Occ=0.000000D+00 E= 9.022691D+00
MO Center= 1.8D-01, -2.4D-01, -5.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 -0.829096 9 F dxy 39 0.818464 2 C s
101 0.780912 4 C s 275 0.714469 10 C s
223 0.654581 8 F dxz 358 0.618705 13 C s
271 0.582620 10 C s 126 0.550582 5 F s
188 -0.533455 7 C s 43 -0.470089 2 C s
Vector 400 Occ=0.000000D+00 E= 9.024166D+00
MO Center= 4.9D-01, -1.4D-01, 2.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.956114 4 C s 188 0.861634 7 C s
312 -0.608227 11 F dyz 164 0.550945 6 F dxy
223 0.539083 8 F dxz 35 0.501928 2 C s
426 0.496733 15 F dxz 184 0.488273 7 C s
362 -0.485663 13 C s 425 -0.450137 15 F dxy
Vector 401 Occ=0.000000D+00 E= 9.067222D+00
MO Center= -2.0D-01, 6.0D-01, -5.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.832870 10 C s 80 0.591173 3 F dyz
101 -0.533395 4 C s 362 0.523811 13 C s
39 -0.501691 2 C s 77 0.485844 3 F dxy
72 0.474862 3 F s 285 -0.460864 10 C dxx
14 -0.442336 1 F s 19 -0.440072 1 F dxy
Vector 402 Occ=0.000000D+00 E= 9.082010D+00
MO Center= -1.0D-01, -3.0D-01, -4.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 0.858001 13 C s 275 0.835205 10 C s
39 -0.549747 2 C s 251 -0.534337 9 F dxy
135 0.531473 5 F dxy 101 -0.520036 4 C s
271 -0.485616 10 C s 329 0.436777 12 F s
273 -0.433013 10 C py 187 -0.425506 7 C pz
Vector 403 Occ=0.000000D+00 E= 9.086492D+00
MO Center= -3.7D-01, 6.6D-01, -7.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 1.217665 10 C s 271 1.084404 10 C s
77 0.806650 3 F dxy 43 -0.746310 2 C s
101 0.639550 4 C s 80 0.607088 3 F dyz
362 -0.609090 13 C s 180 -0.587286 7 C s
19 -0.564128 1 F dxy 39 0.509830 2 C s
Vector 404 Occ=0.000000D+00 E= 9.096411D+00
MO Center= 5.5D-01, -6.3D-01, 1.6D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
396 0.917087 14 F dxy 397 0.853889 14 F dxz
39 -0.596491 2 C s 180 0.530755 7 C s
454 -0.473822 16 F dxy 402 -0.464828 14 F dxy
271 0.441303 10 C s 403 -0.441594 14 F dxz
428 -0.406390 15 F dyz 425 -0.376001 15 F dxy
Vector 405 Occ=0.000000D+00 E= 9.104725D+00
MO Center= 3.0D-01, 1.0D-01, 1.1D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.942603 2 C s 188 -0.939564 7 C s
275 -0.712635 10 C s 455 -0.685754 16 F dxz
101 0.677043 4 C s 271 -0.576769 10 C s
362 0.550796 13 C s 180 -0.544753 7 C s
339 0.528107 12 F dxz 397 -0.491323 14 F dxz
Vector 406 Occ=0.000000D+00 E= 9.114579D+00
MO Center= -9.5D-01, 3.3D-01, -3.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 1.581980 13 C s 97 -0.793461 4 C s
184 0.796146 7 C s 19 0.755247 1 F dxy
180 -0.670693 7 C s 43 0.619605 2 C s
185 -0.506444 7 C px 466 0.502181 17 H s
188 -0.489833 7 C s 135 -0.457321 5 F dxy
Vector 407 Occ=0.000000D+00 E= 9.118693D+00
MO Center= -5.4D-01, 2.8D-01, -6.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.202323 4 C s 19 -0.956411 1 F dxy
164 -0.770743 6 F dxy 358 -0.719072 13 C s
275 0.712927 10 C s 362 -0.699723 13 C s
254 0.528185 9 F dyz 77 -0.505605 3 F dxy
25 0.498344 1 F dxy 135 -0.466348 5 F dxy
Vector 408 Occ=0.000000D+00 E= 9.124351D+00
MO Center= 6.0D-01, -2.6D-01, 1.0D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.546803 4 C s 358 -1.533156 13 C s
271 1.389140 10 C s 93 0.672201 4 C s
354 0.623947 13 C s 184 0.600166 7 C s
362 -0.596311 13 C s 189 0.530187 7 C px
372 0.494928 13 C dxx 333 -0.463228 12 F s
Vector 409 Occ=0.000000D+00 E= 9.133146D+00
MO Center= -1.8D-01, -2.0D-01, -4.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 1.251545 10 C s 101 1.186731 4 C s
338 -0.749308 12 F dxy 362 -0.745305 13 C s
188 -0.739965 7 C s 39 -0.688828 2 C s
43 -0.670707 2 C s 97 -0.570559 4 C s
223 -0.508067 8 F dxz 130 0.486169 5 F s
Vector 410 Occ=0.000000D+00 E= 9.138304D+00
MO Center= 6.1D-01, 1.9D-01, -6.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 1.439697 10 C s 186 -0.719032 7 C py
43 0.687897 2 C s 309 -0.679731 11 F dxy
362 -0.681853 13 C s 251 0.670615 9 F dxy
252 0.624352 9 F dxz 225 0.599002 8 F dyz
39 0.589736 2 C s 273 0.500759 10 C py
Vector 411 Occ=0.000000D+00 E= 9.146793D+00
MO Center= 5.4D-01, -2.8D-01, 1.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.380709 4 C s 358 1.276357 13 C s
354 -0.814523 13 C s 184 -0.789422 7 C s
271 -0.740776 10 C s 43 -0.726801 2 C s
188 0.634819 7 C s 339 -0.603399 12 F dxz
304 0.594291 11 F s 164 -0.558751 6 F dxy
Vector 412 Occ=0.000000D+00 E= 9.149163D+00
MO Center= -4.7D-01, 4.1D-01, -4.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.009990 4 C s 39 -0.749910 2 C s
77 -0.686980 3 F dxy 35 0.646499 2 C s
358 -0.642665 13 C s 93 -0.581955 4 C s
20 0.529711 1 F dxz 19 -0.520099 1 F dxy
114 -0.495914 4 C dyy 354 0.465991 13 C s
Vector 413 Occ=0.000000D+00 E= 9.162101D+00
MO Center= -7.0D-01, 7.3D-01, -3.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.589282 4 C s 39 -1.294353 2 C s
97 1.250868 4 C s 43 -0.653354 2 C s
42 -0.606697 2 C pz 358 0.584577 13 C s
19 -0.577979 1 F dxy 184 0.553338 7 C s
338 -0.548248 12 F dxy 188 -0.506339 7 C s
Vector 414 Occ=0.000000D+00 E= 9.172595D+00
MO Center= 2.3D-01, -2.6D-01, 1.1D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.813389 10 C s 267 -1.220938 10 C s
275 1.225048 10 C s 39 0.746671 2 C s
333 -0.587041 12 F s 304 -0.554976 11 F s
288 -0.518447 10 C dyy 285 -0.508912 10 C dxx
425 0.481019 15 F dxy 458 0.457919 16 F dzz
Vector 415 Occ=0.000000D+00 E= 9.183198D+00
MO Center= -4.0D-01, 1.0D-01, -3.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.343849 7 C s 97 -1.331397 4 C s
100 -1.036326 4 C pz 101 0.849770 4 C s
358 -0.835212 13 C s 188 -0.741613 7 C s
273 0.723539 10 C py 180 -0.618779 7 C s
272 -0.604864 10 C px 309 -0.583779 11 F dxy
Vector 416 Occ=0.000000D+00 E= 9.186116D+00
MO Center= 1.5D-01, 4.2D-02, -2.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.567067 7 C s 271 -2.050281 10 C s
180 -1.511369 7 C s 97 -1.437828 4 C s
201 -0.865755 7 C dyy 203 -0.806019 7 C dzz
198 -0.801054 7 C dxx 272 0.705972 10 C px
339 0.702298 12 F dxz 217 -0.681704 8 F s
Vector 417 Occ=0.000000D+00 E= 9.214542D+00
MO Center= 1.2D-01, 2.4D-02, -4.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.913958 2 C s 358 -1.830899 13 C s
97 1.564537 4 C s 271 -1.177099 10 C s
186 -0.888508 7 C py 275 -0.883729 10 C s
187 0.745151 7 C pz 254 -0.743551 9 F dyz
35 -0.684490 2 C s 93 -0.667983 4 C s
Vector 418 Occ=0.000000D+00 E= 9.221192D+00
MO Center= 1.9D-01, -6.6D-01, -9.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.078736 10 C s 188 2.290144 7 C s
97 2.065345 4 C s 223 0.996886 8 F dxz
267 -0.955725 10 C s 155 -0.815850 6 F s
101 -0.747825 4 C s 100 -0.735132 4 C pz
290 -0.711707 10 C dzz 275 -0.684320 10 C s
Vector 419 Occ=0.000000D+00 E= 9.224966D+00
MO Center= 3.8D-03, -8.5D-02, -1.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -2.165447 10 C s 97 1.991202 4 C s
358 1.467947 13 C s 101 -1.260648 4 C s
275 0.971292 10 C s 242 -0.850515 9 F s
267 0.840967 10 C s 93 -0.822029 4 C s
213 0.768600 8 F s 185 0.757698 7 C px
Vector 420 Occ=0.000000D+00 E= 9.240690D+00
MO Center= 4.7D-01, -2.1D-01, 1.6D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.834959 4 C s 271 -1.799732 10 C s
184 -1.775527 7 C s 275 -0.900317 10 C s
457 0.853510 16 F dyz 359 -0.739624 13 C px
399 -0.701215 14 F dyz 180 0.622650 7 C s
420 0.600934 15 F s 267 0.567452 10 C s
Vector 421 Occ=0.000000D+00 E= 9.257909D+00
MO Center= 7.4D-01, -1.7D-01, 1.7D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.048907 7 C s 275 0.915639 10 C s
455 0.843918 16 F dxz 428 0.742335 15 F dyz
329 0.687508 12 F s 188 -0.602617 7 C s
396 0.585570 14 F dxy 399 -0.574694 14 F dyz
300 -0.549363 11 F s 454 -0.519578 16 F dxy
Vector 422 Occ=0.000000D+00 E= 9.298986D+00
MO Center= -9.7D-01, 9.3D-01, -1.1D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.716471 2 C s 97 1.579622 4 C s
271 -1.170401 10 C s 78 0.714721 3 F dxz
80 -0.709909 3 F dyz 93 -0.708091 4 C s
275 0.707730 10 C s 40 0.651904 2 C px
20 -0.594860 1 F dxz 184 -0.574987 7 C s
Vector 423 Occ=0.000000D+00 E= 9.307487D+00
MO Center= -1.0D+00, 1.8D-01, -6.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.059478 10 C s 184 -1.503436 7 C s
97 1.219305 4 C s 358 -1.155120 13 C s
20 -0.657744 1 F dxz 225 0.586849 8 F dyz
267 -0.578377 10 C s 180 0.516696 7 C s
19 -0.496102 1 F dxy 167 -0.497438 6 F dyz
Vector 424 Occ=0.000000D+00 E= 9.317708D+00
MO Center= 1.4D-01, 3.3D-02, -2.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.642735 7 C s 271 -0.742447 10 C s
274 0.681910 10 C pz 97 -0.665623 4 C s
39 -0.620878 2 C s 341 -0.610725 12 F dyz
180 -0.572777 7 C s 20 0.566389 1 F dxz
187 0.566845 7 C pz 93 0.536323 4 C s
Vector 425 Occ=0.000000D+00 E= 9.338656D+00
MO Center= 4.0D-01, 2.2D-01, -5.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -1.036574 7 C s 97 0.986015 4 C s
341 -0.893936 12 F dyz 362 0.619179 13 C s
347 0.579070 12 F dyz 310 0.529789 11 F dxz
225 0.512869 8 F dyz 180 0.501830 7 C s
101 -0.498127 4 C s 289 0.494254 10 C dyz
Vector 426 Occ=0.000000D+00 E= 9.372700D+00
MO Center= 2.6D-01, -3.7D-01, 3.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.246086 7 C s 271 1.632959 10 C s
39 -1.552493 2 C s 358 -1.086682 13 C s
180 -0.981674 7 C s 310 0.838328 11 F dxz
267 -0.809409 10 C s 35 0.642695 2 C s
43 -0.590129 2 C s 399 -0.562282 14 F dyz
Vector 427 Occ=0.000000D+00 E= 9.425690D+00
MO Center= 8.1D-01, -3.1D-01, 9.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.422384 10 C s 184 -2.103465 7 C s
97 -1.433030 4 C s 39 1.215291 2 C s
267 -1.093195 10 C s 180 1.016487 7 C s
310 -0.776202 11 F dxz 399 -0.659892 14 F dyz
358 0.631413 13 C s 198 0.559110 7 C dxx
Vector 428 Occ=0.000000D+00 E= 9.430307D+00
MO Center= 8.1D-05, 2.5D-01, -6.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -1.535647 10 C s 184 1.437014 7 C s
101 1.181245 4 C s 188 -0.878089 7 C s
275 -0.866384 10 C s 267 0.714270 10 C s
185 -0.709921 7 C px 289 -0.682964 10 C dyz
55 -0.616691 2 C dxz 39 -0.605222 2 C s
Vector 429 Occ=0.000000D+00 E= 9.454048D+00
MO Center= 6.8D-01, -3.5D-01, -2.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.116370 4 C s 358 1.165987 13 C s
184 -1.074275 7 C s 222 -1.038701 8 F dxy
341 -0.959018 12 F dyz 93 -0.894895 4 C s
271 -0.877447 10 C s 228 0.712997 8 F dxy
347 0.661504 12 F dyz 188 0.612331 7 C s
Vector 430 Occ=0.000000D+00 E= 9.514469D+00
MO Center= -5.4D-01, -1.4D-01, -9.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.778798 7 C s 275 -1.271959 10 C s
115 1.119436 4 C dyz 113 -0.822432 4 C dxz
39 -0.744043 2 C s 57 0.690223 2 C dyz
199 0.683436 7 C dxy 271 0.686373 10 C s
200 -0.626626 7 C dxz 358 -0.606552 13 C s
Vector 431 Occ=0.000000D+00 E= 9.549795D+00
MO Center= -7.0D-01, 9.9D-02, -8.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.009374 4 C s 184 -1.937164 7 C s
188 1.927815 7 C s 39 -1.916044 2 C s
101 -1.161865 4 C s 358 -1.017579 13 C s
271 0.926457 10 C s 116 -0.857216 4 C dzz
165 -0.771158 6 F dxz 58 0.756608 2 C dzz
Vector 432 Occ=0.000000D+00 E= 9.579735D+00
MO Center= 3.9D-01, 4.5D-01, -7.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 1.844049 10 C s 101 -1.173374 4 C s
358 1.082514 13 C s 271 -1.071004 10 C s
97 1.049733 4 C s 286 -0.861335 10 C dxy
338 0.838222 12 F dxy 39 -0.797491 2 C s
188 -0.771309 7 C s 185 0.721070 7 C px
Vector 433 Occ=0.000000D+00 E= 9.603242D+00
MO Center= 2.1D-01, 6.8D-02, -6.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.317353 4 C s 39 -1.048990 2 C s
225 -0.873046 8 F dyz 202 0.823503 7 C dyz
338 -0.795996 12 F dxy 286 0.774304 10 C dxy
200 -0.720394 7 C dxz 231 0.672335 8 F dyz
271 -0.675372 10 C s 344 0.616051 12 F dxy
Vector 434 Occ=0.000000D+00 E= 9.606922D+00
MO Center= -7.1D-01, -1.0D-01, -7.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.444640 4 C s 112 -1.018519 4 C dxy
200 0.870534 7 C dxz 93 -0.854443 4 C s
39 -0.829297 2 C s 113 0.729475 4 C dxz
289 -0.621139 10 C dyz 167 0.580453 6 F dyz
271 -0.577236 10 C s 202 -0.567191 7 C dyz
Vector 435 Occ=0.000000D+00 E= 9.655532D+00
MO Center= 6.5D-01, -2.9D-01, 1.8D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 1.333483 13 C s 373 -1.316289 13 C dxy
396 0.933503 14 F dxy 416 0.915000 15 F s
372 -0.849870 13 C dxx 402 -0.747904 14 F dxy
290 0.717023 10 C dzz 287 0.679242 10 C dxz
426 -0.624465 15 F dxz 419 -0.586236 15 F pz
Vector 436 Occ=0.000000D+00 E= 9.672576D+00
MO Center= 5.6D-01, -4.2D-01, 1.8D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.206811 13 C dyz 455 1.017244 16 F dxz
399 -0.857693 14 F dyz 289 0.853357 10 C dyz
461 -0.854046 16 F dxz 387 -0.812046 14 F s
445 0.813100 16 F s 184 0.749372 7 C s
287 -0.728770 10 C dxz 405 0.716227 14 F dyz
Vector 437 Occ=0.000000D+00 E= 9.736524D+00
MO Center= 2.0D-02, -1.0D-01, 6.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 3.781873 13 C s 184 2.756596 7 C s
271 -2.445104 10 C s 275 2.346604 10 C s
97 -1.560101 4 C s 362 -1.559077 13 C s
39 1.428565 2 C s 101 -1.388349 4 C s
375 -1.379441 13 C dyy 372 -1.295549 13 C dxx
Vector 438 Occ=0.000000D+00 E= 9.756321D+00
MO Center= -6.5D-01, 3.4D-01, -5.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 3.576766 13 C s 39 -2.998160 2 C s
275 1.945729 10 C s 97 1.555492 4 C s
271 -1.360608 10 C s 68 -1.340808 3 F s
362 -1.281941 13 C s 375 -1.264901 13 C dyy
372 -1.200758 13 C dxx 58 1.101658 2 C dzz
Vector 439 Occ=0.000000D+00 E= 9.775947D+00
MO Center= -1.3D+00, 1.6D+00, -6.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.061082 1 F s 101 1.676439 4 C s
68 -1.640276 3 F s 42 -1.618396 2 C pz
100 -1.241961 4 C pz 38 -1.146620 2 C pz
22 -1.116489 1 F dyz 43 -1.118542 2 C s
188 1.113341 7 C s 57 -1.107549 2 C dyz
Vector 440 Occ=0.000000D+00 E= 9.796882D+00
MO Center= 5.1D-01, -1.4D-01, -1.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 2.128114 11 F s 275 -1.898980 10 C s
362 1.733941 13 C s 188 -1.657391 7 C s
155 1.443975 6 F s 329 -1.320863 12 F s
43 1.245332 2 C s 273 1.239682 10 C py
304 1.200791 11 F s 97 -1.181941 4 C s
Vector 441 Occ=0.000000D+00 E= 9.803500D+00
MO Center= 5.9D-01, 3.0D-01, 1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 2.716710 12 F s 273 -1.856609 10 C py
242 1.518882 9 F s 126 -1.451517 5 F s
331 -1.426744 12 F py 416 1.356996 15 F s
213 -1.326858 8 F s 186 -1.287956 7 C py
333 1.237737 12 F s 100 1.224778 4 C pz
Vector 442 Occ=0.000000D+00 E= 9.818382D+00
MO Center= -1.3D-01, -1.3D-01, 2.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.631234 10 C s 126 2.265479 5 F s
300 1.673320 11 F s 100 -1.438284 4 C pz
416 1.380947 15 F s 272 -1.246146 10 C px
184 -1.144981 7 C s 285 -1.133099 10 C dxx
288 -1.007909 10 C dyy 101 -0.987363 4 C s
Vector 443 Occ=0.000000D+00 E= 9.834403D+00
MO Center= 1.5D-01, -9.6D-01, -8.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.931675 8 F s 186 2.328533 7 C py
271 -1.886900 10 C s 39 -1.768545 2 C s
97 1.667414 4 C s 242 -1.573161 9 F s
215 1.514082 8 F py 155 1.415102 6 F s
201 -1.196175 7 C dyy 217 1.181990 8 F s
Vector 444 Occ=0.000000D+00 E= 9.849866D+00
MO Center= -8.0D-02, -4.5D-01, 5.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.798232 4 C s 387 1.815765 14 F s
155 1.730592 6 F s 360 1.605394 13 C py
445 -1.220265 16 F s 68 1.032738 3 F s
116 -1.026857 4 C dzz 389 1.025009 14 F py
275 -0.990785 10 C s 300 -0.980151 11 F s
Vector 445 Occ=0.000000D+00 E= 9.855620D+00
MO Center= 6.6D-01, -2.3D-01, 8.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.469698 7 C s 242 2.678012 9 F s
358 -2.098707 13 C s 416 -1.972355 15 F s
187 1.717420 7 C pz 359 1.630531 13 C px
203 -1.397473 7 C dzz 43 1.273145 2 C s
101 -1.267439 4 C s 449 1.231049 16 F s
Vector 446 Occ=0.000000D+00 E= 9.866135D+00
MO Center= 4.0D-01, -3.7D-01, 1.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.128569 7 C s 445 1.733005 16 F s
213 -1.630839 8 F s 271 1.545054 10 C s
184 -1.430163 7 C s 300 1.279085 11 F s
242 -1.128404 9 F s 359 1.087833 13 C px
362 -1.026279 13 C s 39 0.990526 2 C s
Vector 447 Occ=0.000000D+00 E= 9.876208D+00
MO Center= 6.0D-01, -2.3D-01, 4.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.412113 4 C s 271 -2.418759 10 C s
275 2.162849 10 C s 300 -1.867055 11 F s
387 -1.765618 14 F s 329 -1.496181 12 F s
155 1.449916 6 F s 285 1.300629 10 C dxx
272 1.259223 10 C px 358 1.233878 13 C s
Vector 448 Occ=0.000000D+00 E= 2.298521D+01
MO Center= -7.9D-01, 1.0D+00, -4.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -5.411017 10 C s 64 5.363185 3 F s
101 -4.772065 4 C s 6 -4.164072 1 F s
188 4.097318 7 C s 68 3.725698 3 F s
10 -2.993352 1 F s 383 2.961212 14 F s
362 2.657288 13 C s 43 2.425175 2 C s
Vector 449 Occ=0.000000D+00 E= 2.302217D+01
MO Center= 1.2D+00, 4.6D-02, 2.2D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 6.847340 15 F s 416 5.096951 15 F s
441 -3.730562 16 F s 275 -2.781314 10 C s
424 -2.766947 15 F dxx 427 -2.753389 15 F dyy
429 -2.764109 15 F dzz 445 -2.725167 16 F s
433 -2.342539 15 F dyy 296 2.324731 11 F s
Vector 450 Occ=0.000000D+00 E= 2.305709D+01
MO Center= 1.4D-01, -3.6D-01, 1.1D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 5.526517 14 F s 101 -4.968918 4 C s
387 4.160106 14 F s 441 -3.407811 16 F s
64 -2.708721 3 F s 6 2.650765 1 F s
445 -2.478718 16 F s 412 -2.285796 15 F s
395 -2.234995 14 F dxx 398 -2.239657 14 F dyy
Vector 451 Occ=0.000000D+00 E= 2.316967D+01
MO Center= -1.6D-01, -2.8D-01, -9.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.408330 6 F s 296 4.351707 11 F s
155 4.199133 6 F s 188 -3.496005 7 C s
300 3.384297 11 F s 101 2.880458 4 C s
64 -2.864127 3 F s 122 -2.290319 5 F s
275 2.212321 10 C s 163 -2.195279 6 F dxx
Vector 452 Occ=0.000000D+00 E= 2.323987D+01
MO Center= 1.1D-01, -7.8D-02, -9.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 4.949847 9 F s 242 4.425620 9 F s
209 -3.905937 8 F s 213 -3.529896 8 F s
6 3.327803 1 F s 43 2.693642 2 C s
10 2.435738 1 F s 64 2.311167 3 F s
250 -2.048187 9 F dxx 253 -2.046568 9 F dyy
Vector 453 Occ=0.000000D+00 E= 2.327085D+01
MO Center= 2.8D-01, 2.5D-01, -2.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 4.512025 11 F s 300 3.972830 11 F s
64 3.341602 3 F s 325 -3.106640 12 F s
329 -2.745518 12 F s 43 2.674490 2 C s
151 -2.684153 6 F s 68 2.669435 3 F s
122 2.643049 5 F s 126 2.503972 5 F s
Vector 454 Occ=0.000000D+00 E= 2.330191D+01
MO Center= -2.6D-01, -8.2D-02, 4.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.027063 1 F s 275 -3.467618 10 C s
383 3.480565 14 F s 10 3.421114 1 F s
209 3.359460 8 F s 441 3.187737 16 F s
213 3.031976 8 F s 387 2.844472 14 F s
362 2.623690 13 C s 445 2.581446 16 F s
Vector 455 Occ=0.000000D+00 E= 2.337310D+01
MO Center= -1.5D-02, -7.2D-02, 6.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 4.815801 16 F s 445 4.008966 16 F s
238 3.376866 9 F s 383 3.181934 14 F s
242 3.124422 9 F s 6 -3.047094 1 F s
387 2.675733 14 F s 362 2.658096 13 C s
10 -2.422159 1 F s 209 -2.245289 8 F s
Vector 456 Occ=0.000000D+00 E= 2.348427D+01
MO Center= 1.2D-01, -5.7D-01, -7.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.864782 7 C s 101 -9.887210 4 C s
275 -8.228473 10 C s 209 4.257443 8 F s
238 3.904824 9 F s 122 -3.656405 5 F s
213 3.560201 8 F s 242 3.203826 9 F s
126 -3.170273 5 F s 325 -2.966029 12 F s
Vector 457 Occ=0.000000D+00 E= 2.351804D+01
MO Center= -4.5D-01, -2.4D-01, -3.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.466792 4 C s 275 -10.482010 10 C s
43 -6.701275 2 C s 122 5.252433 5 F s
126 4.955114 5 F s 362 4.027689 13 C s
325 -3.722168 12 F s 329 -3.483049 12 F s
151 3.248123 6 F s 97 -3.054712 4 C s
Vector 458 Occ=0.000000D+00 E= 2.355132D+01
MO Center= 6.2D-01, 1.2D-01, -2.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.049762 10 C s 188 6.967246 7 C s
362 -6.371343 13 C s 325 4.883652 12 F s
329 4.694248 12 F s 184 -3.922848 7 C s
209 3.660153 8 F s 213 3.674976 8 F s
242 3.259308 9 F s 238 3.224741 9 F s
Vector 459 Occ=0.000000D+00 E= 3.559001D+01
MO Center= -7.8D-01, 3.0D-01, -6.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.526456 2 C s 97 6.754253 4 C s
184 6.245429 7 C s 271 3.538276 10 C s
358 3.409427 13 C s 35 3.281439 2 C s
31 -2.956538 2 C s 93 2.291494 4 C s
56 -2.222438 2 C dyy 89 -2.217347 4 C s
Vector 460 Occ=0.000000D+00 E= 3.579156D+01
MO Center= 6.7D-02, 2.7D-01, 2.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.980084 10 C s 39 -7.917557 2 C s
358 6.293498 13 C s 184 3.588993 7 C s
97 -2.849679 4 C s 263 -2.818210 10 C s
267 2.622131 10 C s 31 2.570764 2 C s
290 -2.557430 10 C dzz 354 2.483123 13 C s
Vector 461 Occ=0.000000D+00 E= 3.601154D+01
MO Center= -2.7D-01, -6.8D-02, 2.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 11.242882 13 C s 97 -8.723425 4 C s
39 8.308827 2 C s 184 -3.850626 7 C s
350 -3.049595 13 C s 375 -2.878072 13 C dyy
377 -2.877980 13 C dzz 372 -2.848216 13 C dxx
89 2.501566 4 C s 111 2.418370 4 C dxx
Vector 462 Occ=0.000000D+00 E= 3.635872D+01
MO Center= -3.4D-01, -1.9D-01, -2.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.747452 4 C s 358 8.155428 13 C s
184 -6.864513 7 C s 39 -5.490205 2 C s
271 -5.131143 10 C s 89 -3.172205 4 C s
116 -3.026469 4 C dzz 114 -2.958807 4 C dyy
111 -2.922266 4 C dxx 93 2.429568 4 C s
Vector 463 Occ=0.000000D+00 E= 3.638541D+01
MO Center= 6.0D-01, -1.7D-01, -2.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.276581 7 C s 271 -11.990699 10 C s
358 4.790575 13 C s 39 -3.389267 2 C s
176 -3.227306 7 C s 201 -3.135571 7 C dyy
198 -3.106865 7 C dxx 97 -3.086849 4 C s
203 -3.064896 7 C dzz 263 3.071698 10 C s
Vector 464 Occ=0.000000D+00 E= 8.517375D+01
MO Center= -7.9D-01, 1.2D+00, -5.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.913457 10 C s 101 4.142293 4 C s
64 -3.497445 3 F s 188 -3.465265 7 C s
68 -3.394852 3 F s 60 2.839373 3 F s
6 2.684442 1 F s 10 2.671694 1 F s
362 -2.548811 13 C s 2 -2.195126 1 F s
Vector 465 Occ=0.000000D+00 E= 8.529362D+01
MO Center= 1.0D+00, 7.4D-02, 2.0D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 4.084056 15 F s 412 3.897748 15 F s
275 -3.326950 10 C s 408 -3.188328 15 F s
445 -2.639578 16 F s 441 -2.561350 16 F s
188 2.124524 7 C s 437 2.100993 16 F s
407 2.086789 15 F s 300 1.717265 11 F s
Vector 466 Occ=0.000000D+00 E= 8.542134D+01
MO Center= 2.6D-01, -5.3D-01, 1.4D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.163877 4 C s 387 -3.771891 14 F s
383 -3.566774 14 F s 379 2.922197 14 F s
43 -2.178808 2 C s 445 2.067784 16 F s
441 2.034887 16 F s 416 1.986841 15 F s
378 -1.909948 14 F s 412 1.888519 15 F s
Vector 467 Occ=0.000000D+00 E= 8.579470D+01
MO Center= -2.3D-01, -2.6D-01, -1.0D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.751634 6 F s 151 3.410945 6 F s
300 2.907328 11 F s 147 -2.792064 6 F s
296 2.651274 11 F s 188 -2.545849 7 C s
292 -2.169232 11 F s 101 1.967108 4 C s
126 -1.810462 5 F s 146 1.817437 6 F s
Vector 468 Occ=0.000000D+00 E= 8.610804D+01
MO Center= -2.0D-01, 3.5D-01, -7.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.472071 9 F s 43 3.347849 2 C s
10 2.704559 1 F s 238 2.705579 9 F s
6 2.547687 1 F s 68 2.427030 3 F s
213 -2.418985 8 F s 234 -2.270291 9 F s
64 2.139795 3 F s 2 -2.052529 1 F s
Vector 469 Occ=0.000000D+00 E= 8.620646D+01
MO Center= 4.5D-01, 3.6D-02, -2.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.588312 11 F s 296 2.853151 11 F s
329 -2.546721 12 F s 43 2.386697 2 C s
292 -2.376844 11 F s 155 -2.180735 6 F s
126 2.134888 5 F s 325 -2.007631 12 F s
68 1.962676 3 F s 213 1.923759 8 F s
Vector 470 Occ=0.000000D+00 E= 8.635921D+01
MO Center= -1.7D-01, -1.7D-01, 1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 3.897748 10 C s 213 -3.186027 8 F s
10 -3.150235 1 F s 6 -2.614698 1 F s
362 -2.596765 13 C s 209 -2.464310 8 F s
387 -2.180495 14 F s 2 2.157681 1 F s
205 2.060811 8 F s 188 -2.023417 7 C s
Vector 471 Occ=0.000000D+00 E= 8.654443D+01
MO Center= 1.9D-01, -2.2D-01, 8.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
445 3.963916 16 F s 441 3.375392 16 F s
242 3.144957 9 F s 362 2.931659 13 C s
437 -2.754659 16 F s 387 2.481825 14 F s
188 2.422934 7 C s 238 2.430098 9 F s
383 2.127662 14 F s 234 -2.027076 9 F s
Vector 472 Occ=0.000000D+00 E= 8.691895D+01
MO Center= -6.9D-03, -5.9D-01, -6.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.223722 7 C s 101 -10.073035 4 C s
275 -7.704132 10 C s 126 -3.090662 5 F s
213 3.056792 8 F s 209 2.652316 8 F s
242 2.582447 9 F s 122 -2.510436 5 F s
238 2.314164 9 F s 329 -2.200653 12 F s
Vector 473 Occ=0.000000D+00 E= 8.706644D+01
MO Center= -2.7D-01, -1.3D-01, -2.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.908365 4 C s 275 -10.947351 10 C s
43 -6.185744 2 C s 126 4.302778 5 F s
362 4.133130 13 C s 329 -3.495657 12 F s
122 3.202359 5 F s 118 -2.668845 5 F s
325 -2.650610 12 F s 97 -2.595535 4 C s
Vector 474 Occ=0.000000D+00 E= 8.722288D+01
MO Center= 5.7D-01, 9.3D-03, -3.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.629086 7 C s 275 5.852746 10 C s
362 -5.821797 13 C s 329 4.129018 12 F s
184 -3.867327 7 C s 213 3.542578 8 F s
242 3.238400 9 F s 325 2.962759 12 F s
43 -2.719296 2 C s 333 -2.553175 12 F s
center of mass
--------------
x = 0.02488203 y = -0.00944918 z = 0.01312468
moments of inertia (a.u.)
------------------
3448.668513783400 320.889815991778 -781.063411970934
320.889815991778 3949.525213210748 224.421334055314
-781.063411970934 224.421334055314 2949.069749710643
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -65.000000 -65.000000 130.000000
1 1 0 0 -0.860913 -0.430456 -0.430456 0.000000
1 0 1 0 0.101704 0.050852 0.050852 0.000000
1 0 0 1 -0.081132 -0.040566 -0.040566 0.000000
2 2 0 0 -59.476894 -449.226680 -449.226680 838.976465
2 1 1 0 -1.739930 79.302680 79.302680 -160.345290
2 1 0 1 2.393310 -189.746260 -189.746260 381.885831
2 0 2 0 -66.132562 -325.268473 -325.268473 584.404383
2 0 1 1 -0.698830 54.881304 54.881304 -110.461438
2 0 0 2 -65.503959 -564.786705 -564.786705 1064.069451
Task times cpu: 27.0s wall: 31.0s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-183971.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 65 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.25485532081915230
Task times cpu: 1.0s wall: 1.0s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-183971.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 66 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.20906110118096655
Task times cpu: 0.9s wall: 0.9s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 24 58
current total bytes 0 0
maximum total bytes 1464512 44839992
maximum total K-bytes 1465 44840
maximum total M-bytes 2 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: 28.9s wall: 33.5s
# MYMACHINENAME: Eric Bylaska - aqe :MYMACHINENAME
# MYMACHINENAME: Eric Bylaska - aqe :MYMACHINENAME
# MYMACHINENAME: Eric Bylaska - aqe :MYMACHINENAME
SLURM_JOB_ID: 84594
ID User Partition # Nodes Time [s] Total vCPU, or vGPU Time [hrs]
----- ------------ --------- ------- -------- ------------------------------
84594 eric.bylaska bsc120c 1 600 20.000
# MYMACHINENAME: Eric Bylaska - aqe :MYMACHINENAME