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=24181 datafilename=nwchemarrows.out-674215-2017-7-3-7:37:7
argument 1 = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS
scratch_dir /home/bylaska/Projects/Work/RUNARROWS
######################### START NWCHEM INPUT DECK - NWJOB 74708 ########################
#
# NWChemJobId: 595a4bd349db986dad4676d2
#
# NWChem Input Generation (tnt_submit5) - The current time is Mon Jul 3 06:51:04 2017
# - adding tag homolumoresubmitjob:24181:homolumoresubmitjob osmiles:CC=C:osmiles to input deck.
#
# - pubchem_synonyms = ['PROPYLENE', 'Propene', '1-Propene', 'Methylethylene', 'Methylethene', '1-Propylene', 'prop-1-ene', '115-07-1', 'Propene, pure', 'NCI-C50077', 'CCRIS 1356', 'HSDB 175', 'EINECS 204-062-1', 'R 1270', 'UN1077', 'CH2=CH-CH3', 'n-prop
#
# - queue_number = 74708
# - mformula = C3H6
# - name = /srv/arrows/Projects/Work/homolumo-24181.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{ecb} ^{0} basisHZ{default}
# - smiles = CC=C
# - csmiles = CC=C
# - InChI = InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3
# - InChIKey = QQONPFPTGQHPMA-UHFFFAOYSA-N
# - pubchem_cid = 8252
# - pubchem_smiles = CC=C
# - pubchem_iupac = prop-1-ene
# - pubchem_synonym0 = PROPYLENE
# - 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 = ecb
# - 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
#
#
#
#
# H
#
#
#
#
# |
# |
# |
# |
# |
# |
# |
# |
# |
# H _|\__ H
# __/_ \_
# __ _/ \_ \__ __
# \_ __/ \__ \__ _/
# \__ __/ \_ \_ __/
# \_ _/ \__ \__ _/
# \_ __/ \__ \___/
# \_/ \_ _/
# / \ \__|
# / \ |
# / \ |
# | | |
# / \ |
# / \ |
# / \ |
# / \ |
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# H H
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# H
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title "swnc: ecb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky "
#vtag= homolumoresubmitjob:24181:homolumoresubmitjob osmiles:CC=C:osmiles
echo
start dft-b3lyp-C3H6-74708
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym noautoz
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.470905 0.935150 -1.037007
H -1.639281 0.885486 0.706664
H -1.589581 -0.624389 -0.210455
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
basis "ao basis" cartesian print
C library 6-311++G(2d,2p)
H library 6-311++G(2d,2p)
end
dft
direct
noio
grid nodisk
mult 1
xc b3lyp
iterations 5001
end
task dft energy ignore
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 2.096000 1.635000 1.635000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-b3lyp-C3H6-74708.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
12
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-b3lyp-C3H6-74708.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
13
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 74708 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.6
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2015
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = gorgon
program = /home/bylaska/bin/nwchem
date = Mon Jul 3 07:15:04 2017
compiled = Tue_Feb_21_12:17:20_2017
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 29044
ga revision = 10752
input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
prefix = dft-b3lyp-C3H6-74708.
data base = /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-C3H6-74708.db
status = startup
nproc = 2
time left = -1s
Memory information
------------------
heap = 62259198 doubles = 475.0 Mbytes
stack = 62259195 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/Projects/Work/RUNARROWS
0 scratch = /home/bylaska/Projects/Work/RUNARROWS
NWChem Input Module
-------------------
swnc: ecb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
----------------------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17385675 0.38068092 -0.14432063
2 C 6.0000 0.31654825 0.35071992 0.00488138
3 C 6.0000 1.05039425 -0.74542308 0.15648238
4 H 1.0000 -1.47089175 0.93511292 -1.03743163
5 H 1.0000 -1.63926775 0.88544892 0.70623938
6 H 1.0000 -1.58956775 -0.62442608 -0.21087963
7 H 1.0000 0.81602525 1.31489792 -0.00593562
8 H 1.0000 0.60061125 -1.73080708 0.17578338
9 H 1.0000 2.12457625 -0.69609308 0.26996538
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8638045680
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
XYZ format geometry
-------------------
9
geometry
C -1.17385675 0.38068092 -0.14432063
C 0.31654825 0.35071992 0.00488138
C 1.05039425 -0.74542308 0.15648238
H -1.47089175 0.93511292 -1.03743163
H -1.63926775 0.88544892 0.70623938
H -1.58956775 -0.62442608 -0.21087963
H 0.81602525 1.31489792 -0.00593562
H 0.60061125 -1.73080708 0.17578338
H 2.12457625 -0.69609308 0.26996538
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
Basis "ao basis" -> "" (cartesian)
-----
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 4.56324000E+03 0.001967
1 S 6.82024000E+02 0.015231
1 S 1.54973000E+02 0.076127
1 S 4.44553000E+01 0.260801
1 S 1.30290000E+01 0.616462
1 S 1.82773000E+00 0.221006
2 S 2.09642000E+01 0.114660
2 S 4.80331000E+00 0.919999
2 S 1.45933000E+00 -0.003031
3 P 2.09642000E+01 0.040249
3 P 4.80331000E+00 0.237594
3 P 1.45933000E+00 0.815854
4 S 4.83456000E-01 1.000000
5 P 4.83456000E-01 1.000000
6 S 1.45585000E-01 1.000000
7 P 1.45585000E-01 1.000000
8 S 4.38000000E-02 1.000000
9 P 4.38000000E-02 1.000000
10 D 1.25200000E+00 1.000000
11 D 3.13000000E-01 1.000000
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.38650000E+01 0.025494
1 S 5.09479000E+00 0.190373
1 S 1.15879000E+00 0.852161
2 S 3.25840000E-01 1.000000
3 S 1.02741000E-01 1.000000
4 S 3.60000000E-02 1.000000
5 P 1.50000000E+00 1.000000
6 P 3.75000000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
NWChem DFT Module
-----------------
swnc: ecb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
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: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
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: -116.00626261
Non-variational initial energy
------------------------------
Total energy = -117.973082
1-e energy = -293.582997
2-e energy = 104.746111
HOMO = -0.322575
LUMO = 0.001693
Time after variat. SCF: 1.3
Time prior to 1st pass: 1.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231806
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9182766206 -1.89D+02 3.36D-03 5.30D-01 7.3
d= 0,ls=0.0,diis 2 -117.9500827135 -3.18D-02 1.25D-03 2.29D-02 13.3
d= 0,ls=0.0,diis 3 -117.9484362741 1.65D-03 6.64D-04 3.61D-02 19.5
d= 0,ls=0.0,diis 4 -117.9528376952 -4.40D-03 1.51D-04 1.51D-03 25.7
d= 0,ls=0.0,diis 5 -117.9530160142 -1.78D-04 5.03D-05 1.19D-04 32.0
d= 0,ls=0.0,diis 6 -117.9530313539 -1.53D-05 1.21D-05 1.47D-06 38.2
Resetting Diis
d= 0,ls=0.0,diis 7 -117.9530315395 -1.86D-07 1.88D-06 6.98D-08 44.5
Total DFT energy = -117.953031539457
One electron energy = -297.143077021912
Coulomb energy = 126.834835795659
Exchange-Corr. energy = -18.508594881207
Nuclear repulsion energy = 70.863804568003
Numeric. integr. density = 23.999997722554
Total iterative time = 43.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017926D+01
MO Center= 3.2D-01, 3.5D-01, 5.0D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564834 2 C s 31 0.452874 2 C s
39 0.068667 2 C s 43 -0.057489 2 C s
72 0.035489 3 C s 35 0.029860 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016968D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565122 1 C s 2 0.452963 1 C s
10 0.059185 1 C s 6 0.035726 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016313D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564852 3 C s 60 0.452962 3 C s
68 0.057732 3 C s 64 0.036860 3 C s
Vector 4 Occ=2.000000D+00 E=-7.911052D-01
MO Center= 8.0D-02, 6.1D-02, 3.7D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343853 2 C s 64 0.256354 3 C s
6 0.252745 1 C s 39 0.139793 2 C s
31 -0.128669 2 C s 68 0.098163 3 C s
60 -0.096669 3 C s 2 -0.093470 1 C s
30 -0.086651 2 C s 10 0.079732 1 C s
Vector 5 Occ=2.000000D+00 E=-6.898833D-01
MO Center= -2.6D-01, 1.3D-02, -2.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.341959 1 C s 64 -0.306998 3 C s
10 0.148801 1 C s 2 -0.126129 1 C s
68 -0.118370 3 C s 36 -0.111892 2 C px
60 0.110439 3 C s 1 -0.084151 1 C s
89 0.083576 4 H s 99 0.082297 5 H s
Vector 6 Occ=2.000000D+00 E=-5.579139D-01
MO Center= 3.8D-01, -8.1D-02, 4.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.300920 2 C s 64 -0.232606 3 C s
119 0.140319 7 H s 39 0.132597 2 C s
6 -0.129851 1 C s 129 -0.116705 8 H s
66 0.114959 3 C py 118 0.114538 7 H s
68 -0.110356 3 C s 31 -0.101680 2 C s
Vector 7 Occ=2.000000D+00 E=-4.717510D-01
MO Center= 4.5D-01, -6.8D-02, 4.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.204350 3 C px 139 0.171874 9 H s
37 0.158794 2 C py 61 0.151006 3 C px
8 0.126613 1 C py 138 0.125214 9 H s
119 0.121907 7 H s 33 0.117415 2 C py
69 0.097617 3 C px 7 -0.091801 1 C px
Vector 8 Occ=2.000000D+00 E=-4.268168D-01
MO Center= 2.1D-02, -3.9D-01, 2.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.225550 3 C py 129 -0.182101 8 H s
36 0.175209 2 C px 62 0.165857 3 C py
7 -0.160766 1 C px 109 0.132409 6 H s
128 -0.125250 8 H s 32 0.122880 2 C px
37 -0.120994 2 C py 70 0.117449 3 C py
Vector 9 Occ=2.000000D+00 E=-4.170766D-01
MO Center= -1.2D+00, 5.6D-01, -1.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.276481 1 C pz 99 0.204789 5 H s
5 0.197111 1 C pz 89 -0.184720 4 H s
13 0.166018 1 C pz 98 0.144024 5 H s
88 -0.129619 4 H s 38 0.106789 2 C pz
100 0.092346 5 H s 90 -0.085285 4 H s
Vector 10 Occ=2.000000D+00 E=-3.769863D-01
MO Center= -5.5D-01, 1.1D-01, -1.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.226654 1 C py 109 -0.180528 6 H s
4 0.163382 1 C py 65 -0.152489 3 C px
12 0.150105 1 C py 89 0.137972 4 H s
37 -0.132892 2 C py 108 -0.124013 6 H s
139 -0.117092 9 H s 61 -0.111090 3 C px
Vector 11 Occ=2.000000D+00 E=-3.501628D-01
MO Center= 3.5D-01, -5.9D-02, 3.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.178724 1 C px 119 -0.176318 7 H s
36 -0.171206 2 C px 129 -0.145989 8 H s
139 0.138464 9 H s 118 -0.130346 7 H s
37 -0.126928 2 C py 3 0.123658 1 C px
65 0.123527 3 C px 32 -0.117486 2 C px
Vector 12 Occ=2.000000D+00 E=-2.630907D-01
MO Center= 5.3D-01, -1.7D-01, 7.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274251 3 C pz 38 0.252598 2 C pz
71 0.235704 3 C pz 42 0.210063 2 C pz
63 0.183132 3 C pz 34 0.167275 2 C pz
99 -0.099609 5 H s 89 0.089396 4 H s
100 -0.083879 5 H s 9 -0.078620 1 C pz
Vector 13 Occ=0.000000D+00 E=-4.687284D-03
MO Center= -6.1D-01, 5.3D-01, -5.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.145452 1 C s 43 -3.699389 2 C s
72 2.449104 3 C s 44 1.835116 2 C px
121 -1.650247 7 H s 45 1.285654 2 C py
101 -1.041536 5 H s 131 -1.034285 8 H s
91 -1.025832 4 H s 111 -0.970544 6 H s
Vector 14 Occ=0.000000D+00 E= 7.104649D-04
MO Center= 5.6D-01, -3.2D-01, 6.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.864869 2 C pz 75 -0.791147 3 C pz
72 -0.549368 3 C s 101 -0.514496 5 H s
43 0.495517 2 C s 42 0.424798 2 C pz
91 0.412342 4 H s 71 -0.356544 3 C pz
38 0.275414 2 C pz 14 -0.269772 1 C s
Vector 15 Occ=0.000000D+00 E= 1.555985D-02
MO Center= 4.9D-01, 3.2D-01, 1.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.069398 1 C s 121 2.235579 7 H s
43 -1.842516 2 C s 141 1.804675 9 H s
72 -1.635094 3 C s 111 -1.635639 6 H s
45 -0.848462 2 C py 101 -0.668936 5 H s
73 -0.636368 3 C px 91 -0.620899 4 H s
Vector 16 Occ=0.000000D+00 E= 1.734535D-02
MO Center= 4.9D-01, -1.1D+00, 8.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.991282 3 C s 43 -4.313696 2 C s
131 -2.547227 8 H s 141 -1.152258 9 H s
91 1.117152 4 H s 121 0.997409 7 H s
101 0.902740 5 H s 73 -0.523339 3 C px
45 0.494660 2 C py 15 0.481815 1 C px
Vector 17 Occ=0.000000D+00 E= 3.506636D-02
MO Center= -1.4D+00, 1.5D+00, 1.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.648598 5 H s 91 -3.276759 4 H s
43 -1.736286 2 C s 72 1.713600 3 C s
17 -1.606922 1 C pz 45 0.673201 2 C py
73 -0.466078 3 C px 46 0.461259 2 C pz
111 -0.425814 6 H s 14 0.276844 1 C s
Vector 18 Occ=0.000000D+00 E= 4.487315D-02
MO Center= 7.4D-01, -8.4D-02, 5.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -5.696955 9 H s 121 5.333262 7 H s
131 4.341651 8 H s 73 3.796233 3 C px
45 -3.083549 2 C py 44 -2.870153 2 C px
74 2.283858 3 C py 43 -2.264806 2 C s
91 -1.620191 4 H s 101 -1.366728 5 H s
Vector 19 Occ=0.000000D+00 E= 5.576780D-02
MO Center= -9.2D-01, -1.1D+00, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.564830 6 H s 131 -4.083612 8 H s
72 -3.781635 3 C s 43 3.246080 2 C s
91 -2.357088 4 H s 141 2.177894 9 H s
16 2.087674 1 C py 101 -1.848918 5 H s
74 -1.791883 3 C py 44 1.708697 2 C px
Vector 20 Occ=0.000000D+00 E= 7.871887D-02
MO Center= -4.1D-01, 1.3D-01, -2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.904255 2 C s 72 -11.127472 3 C s
14 -7.665241 1 C s 45 -4.935269 2 C py
121 4.481128 7 H s 15 -3.349039 1 C px
16 3.061516 1 C py 73 2.656662 3 C px
44 -2.515834 2 C px 101 -2.142629 5 H s
Vector 21 Occ=0.000000D+00 E= 8.760297D-02
MO Center= 5.9D-01, -4.6D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.378797 2 C s 72 -3.116223 3 C s
14 -2.115013 1 C s 91 -1.874649 4 H s
45 -1.454244 2 C py 101 1.434424 5 H s
73 1.072735 3 C px 121 1.076970 7 H s
75 -0.963508 3 C pz 17 -0.692409 1 C pz
Vector 22 Occ=0.000000D+00 E= 9.274263D-02
MO Center= -7.5D-01, -1.5D-01, 1.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.218168 2 C s 72 -4.802900 3 C s
17 -3.810145 1 C pz 46 2.540579 2 C pz
91 -2.355777 4 H s 14 -2.311219 1 C s
45 -2.030925 2 C py 101 1.642185 5 H s
73 1.169957 3 C px 90 -1.167183 4 H s
Vector 23 Occ=0.000000D+00 E= 9.855403D-02
MO Center= -3.8D-01, 1.1D+00, -3.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.611143 2 C s 14 -17.738591 1 C s
72 -11.505693 3 C s 45 -5.783550 2 C py
73 5.793045 3 C px 44 -5.622576 2 C px
15 -5.229074 1 C px 121 5.236357 7 H s
141 -4.722822 9 H s 131 3.742279 8 H s
Vector 24 Occ=0.000000D+00 E= 1.116815D-01
MO Center= 5.9D-01, -1.3D-01, 8.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.963224 2 C s 14 -11.747933 1 C s
44 -5.764050 2 C px 73 4.500225 3 C px
72 -4.431077 3 C s 74 -2.485126 3 C py
121 2.301265 7 H s 111 2.214276 6 H s
141 -2.037691 9 H s 15 -2.019261 1 C px
Vector 25 Occ=0.000000D+00 E= 1.218458D-01
MO Center= -8.6D-01, 5.4D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.304542 1 C s 72 4.301717 3 C s
43 -3.703597 2 C s 111 -3.546146 6 H s
44 3.446826 2 C px 91 -2.676296 4 H s
45 2.653491 2 C py 101 -2.491794 5 H s
141 -2.265480 9 H s 121 -2.154734 7 H s
Vector 26 Occ=0.000000D+00 E= 1.377895D-01
MO Center= 3.0D-01, 1.2D-01, 4.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.660566 1 C s 72 -14.489119 3 C s
44 11.647851 2 C px 15 6.674332 1 C px
74 -5.938162 3 C py 121 -5.279419 7 H s
101 2.678762 5 H s 16 -2.509700 1 C py
91 2.446466 4 H s 131 -2.108937 8 H s
Vector 27 Occ=0.000000D+00 E= 1.383058D-01
MO Center= 2.1D-01, -2.8D-01, 3.4D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.091899 1 C s 72 -7.097746 3 C s
43 -6.939770 2 C s 44 6.415145 2 C px
74 -5.082125 3 C py 131 -4.820714 8 H s
111 -3.621282 6 H s 15 3.043420 1 C px
121 3.040845 7 H s 141 2.254851 9 H s
Vector 28 Occ=0.000000D+00 E= 1.450989D-01
MO Center= 2.2D-01, -3.6D-01, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.611883 3 C s 91 4.232134 4 H s
101 -3.435524 5 H s 131 -3.190238 8 H s
43 -2.887456 2 C s 17 2.550025 1 C pz
111 2.183382 6 H s 141 -2.038445 9 H s
68 -1.830054 3 C s 46 1.803140 2 C pz
Vector 29 Occ=0.000000D+00 E= 1.461480D-01
MO Center= 5.0D-01, -1.1D+00, 6.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.448024 3 C s 43 -6.339009 2 C s
131 -6.104237 8 H s 44 3.719547 2 C px
111 3.683280 6 H s 101 2.901748 5 H s
68 -2.733430 3 C s 74 -2.570291 3 C py
15 2.280635 1 C px 91 -2.056937 4 H s
Vector 30 Occ=0.000000D+00 E= 1.598616D-01
MO Center= 7.4D-01, 3.0D-01, 6.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.505730 3 C s 45 11.131959 2 C py
73 -9.827481 3 C px 14 -9.698365 1 C s
121 -9.591272 7 H s 141 9.101784 9 H s
131 -5.919442 8 H s 43 4.121525 2 C s
15 -3.474824 1 C px 16 -3.041251 1 C py
Vector 31 Occ=0.000000D+00 E= 1.668295D-01
MO Center= -4.4D-01, 5.0D-02, 4.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 52.381035 3 C s 43 -38.481367 2 C s
45 17.167032 2 C py 44 -16.516256 2 C px
74 14.541834 3 C py 14 -12.918116 1 C s
111 -10.715433 6 H s 16 -8.284080 1 C py
131 7.496180 8 H s 15 -4.737209 1 C px
Vector 32 Occ=0.000000D+00 E= 1.870039D-01
MO Center= -1.1D+00, 8.5D-01, -4.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.179915 2 C s 91 3.096099 4 H s
72 -2.877008 3 C s 90 -2.546948 4 H s
101 -2.174916 5 H s 131 1.853325 8 H s
100 1.787911 5 H s 13 -1.749636 1 C pz
73 1.517029 3 C px 141 -1.309470 9 H s
Vector 33 Occ=0.000000D+00 E= 1.974134D-01
MO Center= 5.7D-02, -1.0D-01, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.249462 3 C s 43 -16.432130 2 C s
14 -7.596487 1 C s 73 -6.509569 3 C px
44 -5.934842 2 C px 45 4.839702 2 C py
141 4.064708 9 H s 74 3.041747 3 C py
131 -2.792874 8 H s 15 -2.472816 1 C px
Vector 34 Occ=0.000000D+00 E= 2.083662D-01
MO Center= 1.5D-01, -2.7D-01, 2.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.314717 1 C s 43 -26.268875 2 C s
44 16.563769 2 C px 15 10.117719 1 C px
74 -5.492187 3 C py 131 -4.067814 8 H s
72 -3.964813 3 C s 68 3.844113 3 C s
130 -3.550874 8 H s 45 -2.052481 2 C py
Vector 35 Occ=0.000000D+00 E= 2.243349D-01
MO Center= 3.3D-01, -1.4D-03, 3.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.778602 2 C s 72 -58.205090 3 C s
45 -20.668057 2 C py 14 -20.001306 1 C s
74 -10.865769 3 C py 73 6.637722 3 C px
121 6.565897 7 H s 16 5.985241 1 C py
15 -4.426158 1 C px 39 -4.419715 2 C s
Vector 36 Occ=0.000000D+00 E= 2.612781D-01
MO Center= -4.3D-02, 2.5D-01, -6.7D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.727032 1 C s 44 15.340002 2 C px
72 -11.420258 3 C s 74 -6.979642 3 C py
121 -6.767883 7 H s 15 6.435164 1 C px
73 -6.327488 3 C px 131 -5.804421 8 H s
141 5.822842 9 H s 43 -5.015599 2 C s
Vector 37 Occ=0.000000D+00 E= 2.906284D-01
MO Center= -1.2D+00, 2.9D-01, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.046847 1 C s 72 -22.099189 3 C s
45 -8.692832 2 C py 10 7.803100 1 C s
73 6.965621 3 C px 100 -5.424885 5 H s
39 -5.188463 2 C s 90 -5.166629 4 H s
44 4.426235 2 C px 110 -4.434084 6 H s
Vector 38 Occ=0.000000D+00 E= 3.502063D-01
MO Center= 3.4D-01, -1.8D-01, 3.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -20.945262 2 C s 14 19.262730 1 C s
72 16.163353 3 C s 45 13.532033 2 C py
73 -13.259266 3 C px 44 12.319658 2 C px
121 -8.817673 7 H s 141 7.258144 9 H s
131 -6.994639 8 H s 10 5.607111 1 C s
Vector 39 Occ=0.000000D+00 E= 3.761619D-01
MO Center= 2.8D-01, -2.8D-01, 2.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.085829 3 C s 68 8.670090 3 C s
39 -7.443861 2 C s 14 5.971346 1 C s
44 5.246464 2 C px 74 -4.416503 3 C py
43 4.308044 2 C s 41 3.908522 2 C py
70 3.899631 3 C py 45 -2.960573 2 C py
Vector 40 Occ=0.000000D+00 E= 4.061135D-01
MO Center= 2.8D-01, -1.5D-01, 4.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.463781 2 C s 68 -6.581880 3 C s
14 -5.953919 1 C s 72 -5.646693 3 C s
45 -4.141540 2 C py 44 -2.698120 2 C px
15 -2.469119 1 C px 121 2.296587 7 H s
64 2.229624 3 C s 39 -1.933613 2 C s
Vector 41 Occ=0.000000D+00 E= 4.332949D-01
MO Center= -9.5D-01, 1.4D-01, -2.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.600878 2 C s 14 -5.914759 1 C s
39 -3.611633 2 C s 100 2.645564 5 H s
10 -2.525076 1 C s 17 -2.467330 1 C pz
73 -2.186742 3 C px 141 2.072093 9 H s
74 -1.600505 3 C py 130 -1.598542 8 H s
Vector 42 Occ=0.000000D+00 E= 4.399500D-01
MO Center= -3.9D-01, 1.3D-01, 9.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.414448 2 C s 14 -11.435858 1 C s
72 -9.606100 3 C s 10 -5.527881 1 C s
74 -4.060368 3 C py 39 -3.339537 2 C s
131 -3.040665 8 H s 90 2.984493 4 H s
141 2.978234 9 H s 45 -2.412942 2 C py
Vector 43 Occ=0.000000D+00 E= 4.594479D-01
MO Center= 7.8D-01, 2.2D-01, 7.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.655063 1 C s 39 -6.627282 2 C s
43 3.534034 2 C s 121 -3.433080 7 H s
120 -3.358700 7 H s 44 3.090981 2 C px
10 2.487761 1 C s 45 2.351362 2 C py
72 2.206754 3 C s 140 -1.999102 9 H s
Vector 44 Occ=0.000000D+00 E= 4.761748D-01
MO Center= -9.1D-01, 2.7D-01, -1.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.549416 3 C s 43 9.926798 2 C s
45 -6.957273 2 C py 16 5.241477 1 C py
111 4.944108 6 H s 68 -4.719347 3 C s
74 -4.392322 3 C py 44 4.179511 2 C px
131 -3.964823 8 H s 10 -3.731719 1 C s
Vector 45 Occ=0.000000D+00 E= 5.060063D-01
MO Center= -4.7D-01, 2.7D-01, -2.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.839595 2 C s 72 -6.853177 3 C s
10 -3.352952 1 C s 45 -1.804428 2 C py
13 1.788236 1 C pz 14 -1.647062 1 C s
90 1.450326 4 H s 39 1.236360 2 C s
91 -1.162340 4 H s 6 1.086016 1 C s
Vector 46 Occ=0.000000D+00 E= 5.102452D-01
MO Center= 1.6D-01, -8.6D-02, 2.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.304242 1 C s 43 -12.126394 2 C s
72 9.761540 3 C s 39 -5.460934 2 C s
14 5.097181 1 C s 6 -4.161629 1 C s
130 -2.719876 8 H s 27 -2.291271 1 C dyy
120 2.276657 7 H s 29 -2.159199 1 C dzz
Vector 47 Occ=0.000000D+00 E= 5.279567D-01
MO Center= 5.5D-01, -1.5D-01, 6.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.092749 3 C s 45 1.046071 2 C py
13 0.941893 1 C pz 72 0.936291 3 C s
17 -0.729257 1 C pz 101 0.712218 5 H s
90 0.666711 4 H s 91 -0.612274 4 H s
84 -0.589059 3 C dxz 14 -0.547003 1 C s
Vector 48 Occ=0.000000D+00 E= 5.388564D-01
MO Center= 2.6D-01, -5.8D-01, 8.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.058661 3 C s 68 -11.300015 3 C s
39 8.951426 2 C s 43 -8.141191 2 C s
10 -4.737741 1 C s 64 3.586677 3 C s
44 -3.509481 2 C px 35 -3.026990 2 C s
14 -2.984597 1 C s 121 2.640911 7 H s
Vector 49 Occ=0.000000D+00 E= 5.528387D-01
MO Center= 5.9D-01, 1.9D-03, 9.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.668026 2 C s 72 -12.562027 3 C s
10 7.192200 1 C s 68 -6.278661 3 C s
14 -3.888460 1 C s 140 3.650022 9 H s
39 -3.542848 2 C s 45 -3.550920 2 C py
74 -2.726888 3 C py 6 -2.390872 1 C s
Vector 50 Occ=0.000000D+00 E= 5.600538D-01
MO Center= -1.1D-01, -5.3D-02, 3.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.506919 1 C s 43 -2.594546 2 C s
39 2.471401 2 C s 100 -2.463040 5 H s
101 2.419274 5 H s 13 2.113395 1 C pz
10 2.073962 1 C s 44 1.855325 2 C px
71 1.278806 3 C pz 91 -1.233066 4 H s
Vector 51 Occ=0.000000D+00 E= 5.629671D-01
MO Center= -5.7D-01, 5.2D-01, -4.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.505914 1 C s 44 7.876940 2 C px
72 -7.627337 3 C s 10 5.194174 1 C s
68 4.415196 3 C s 43 -3.934391 2 C s
15 3.889652 1 C px 39 3.846601 2 C s
74 -3.214179 3 C py 90 -3.028045 4 H s
Vector 52 Occ=0.000000D+00 E= 5.862083D-01
MO Center= -5.6D-01, -5.7D-01, -7.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.456632 2 C s 72 -14.972770 3 C s
10 -10.492682 1 C s 45 -5.510093 2 C py
14 -5.305875 1 C s 68 4.840872 3 C s
110 4.486217 6 H s 39 -3.384312 2 C s
6 2.879686 1 C s 131 2.482469 8 H s
Vector 53 Occ=0.000000D+00 E= 6.003573D-01
MO Center= -5.0D-02, 1.9D-01, 9.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.823221 2 C s 72 -2.459103 3 C s
39 -2.298858 2 C s 101 -2.191510 5 H s
91 2.095846 4 H s 13 -2.031458 1 C pz
14 -1.442340 1 C s 71 1.343929 3 C pz
42 -1.299300 2 C pz 90 -1.242684 4 H s
Vector 54 Occ=0.000000D+00 E= 6.074162D-01
MO Center= -2.0D-01, 1.6D-01, -1.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.030991 2 C s 72 -19.727166 3 C s
39 -15.541909 2 C s 10 10.306599 1 C s
45 -6.261370 2 C py 14 -4.051737 1 C s
68 3.996433 3 C s 35 3.844953 2 C s
15 -3.421725 1 C px 11 3.398286 1 C px
Vector 55 Occ=0.000000D+00 E= 6.417699D-01
MO Center= 4.3D-01, 6.4D-02, 1.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.363223 1 C s 13 1.869319 1 C pz
39 -1.737064 2 C s 72 -1.727961 3 C s
43 1.706785 2 C s 100 -1.679288 5 H s
42 -1.009027 2 C pz 14 0.910599 1 C s
6 -0.613642 1 C s 40 0.605930 2 C px
Vector 56 Occ=0.000000D+00 E= 6.756668D-01
MO Center= 5.0D-01, -9.7D-02, 3.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.871616 2 C s 14 1.811265 1 C s
42 -1.282447 2 C pz 13 1.244152 1 C pz
39 1.136190 2 C s 10 -1.021637 1 C s
44 0.768610 2 C px 72 0.763532 3 C s
28 0.695485 1 C dyz 46 0.676819 2 C pz
Vector 57 Occ=0.000000D+00 E= 6.881074D-01
MO Center= 8.3D-01, -2.5D-01, 9.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.362725 1 C s 43 -16.177115 2 C s
44 11.216018 2 C px 73 -9.126961 3 C px
45 8.789099 2 C py 72 8.221277 3 C s
120 -6.460962 7 H s 121 -5.932529 7 H s
130 -5.813569 8 H s 131 -4.581328 8 H s
Vector 58 Occ=0.000000D+00 E= 7.045861D-01
MO Center= -8.6D-01, 2.4D-01, -8.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.174050 1 C s 10 -10.047217 1 C s
72 -8.415160 3 C s 43 -8.097310 2 C s
44 5.186364 2 C px 15 4.588099 1 C px
40 -4.557013 2 C px 11 -4.028231 1 C px
45 -3.881961 2 C py 39 3.787559 2 C s
Vector 59 Occ=0.000000D+00 E= 7.246624D-01
MO Center= 7.2D-01, -2.0D-01, 7.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -24.655462 3 C s 43 22.581917 2 C s
39 -15.714463 2 C s 68 15.581998 3 C s
45 -7.558422 2 C py 74 -6.820598 3 C py
41 6.756511 2 C py 70 6.599101 3 C py
44 5.822574 2 C px 40 -5.256507 2 C px
Vector 60 Occ=0.000000D+00 E= 7.818665D-01
MO Center= -2.0D-01, 3.8D-01, -9.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.455212 1 C s 72 -4.424600 3 C s
41 3.919036 2 C py 43 -3.603360 2 C s
45 -2.969696 2 C py 68 2.953151 3 C s
119 -2.315271 7 H s 12 -2.119961 1 C py
39 1.960190 2 C s 121 1.884115 7 H s
Vector 61 Occ=0.000000D+00 E= 7.989645D-01
MO Center= 2.6D-01, -2.4D-01, -9.0D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.419683 2 C s 10 -4.885519 1 C s
69 4.103929 3 C px 72 3.912668 3 C s
40 -3.804539 2 C px 43 -3.747753 2 C s
68 -3.598097 3 C s 41 -3.389560 2 C py
73 -2.850846 3 C px 45 2.354501 2 C py
Vector 62 Occ=0.000000D+00 E= 8.593445D-01
MO Center= -1.4D+00, 3.5D-01, -1.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.818342 3 C px 40 -0.741395 2 C px
41 -0.716846 2 C py 117 0.699679 6 H pz
106 0.662911 5 H py 72 0.651058 3 C s
96 -0.646891 4 H py 10 -0.643153 1 C s
14 -0.642477 1 C s 68 -0.509476 3 C s
Vector 63 Occ=0.000000D+00 E= 9.144611D-01
MO Center= 1.0D+00, -9.6D-01, 1.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.037846 1 C s 69 3.744736 3 C px
40 -3.617999 2 C px 43 -3.383931 2 C s
44 2.891759 2 C px 70 2.217642 3 C py
39 1.946187 2 C s 72 -1.852429 3 C s
139 -1.808208 9 H s 11 -1.492765 1 C px
Vector 64 Occ=0.000000D+00 E= 9.331582D-01
MO Center= 1.1D-01, 1.0D-01, 7.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.298932 2 C pz 68 -1.227789 3 C s
10 1.127123 1 C s 71 -1.067707 3 C pz
40 0.926673 2 C px 86 -0.859851 3 C dyz
147 0.823849 9 H pz 72 0.753469 3 C s
89 -0.625191 4 H s 14 -0.600508 1 C s
Vector 65 Occ=0.000000D+00 E= 9.417319D-01
MO Center= 2.9D-01, -4.2D-02, 3.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.878350 1 C s 72 6.253707 3 C s
39 -5.901018 2 C s 40 5.775555 2 C px
11 3.198475 1 C px 45 3.149133 2 C py
14 -1.975646 1 C s 120 -1.871903 7 H s
69 -1.734316 3 C px 43 -1.473727 2 C s
Vector 66 Occ=0.000000D+00 E= 1.005513D+00
MO Center= 1.6D-01, -1.2D-01, 4.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.454718 1 C dyz 89 1.074233 4 H s
99 -0.855648 5 H s 26 -0.841081 1 C dxz
14 0.766196 1 C s 137 -0.766602 8 H pz
86 -0.744539 3 C dyz 57 0.679998 2 C dyz
71 0.678586 3 C pz 147 -0.674400 9 H pz
Vector 67 Occ=0.000000D+00 E= 1.012391D+00
MO Center= 5.6D-01, -7.6D-02, 5.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.687909 2 C pz 71 -1.363625 3 C pz
10 1.217042 1 C s 127 -1.117290 7 H pz
39 -1.095749 2 C s 137 0.981524 8 H pz
13 -0.854230 1 C pz 84 0.532544 3 C dxz
26 -0.468703 1 C dxz 41 0.427661 2 C py
Vector 68 Occ=0.000000D+00 E= 1.054741D+00
MO Center= -3.7D-02, -1.7D-03, -2.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.815549 2 C s 10 -7.701229 1 C s
41 -4.510099 2 C py 35 -3.666963 2 C s
43 -2.907264 2 C s 68 -2.669464 3 C s
6 2.601816 1 C s 72 2.440324 3 C s
58 -2.345012 2 C dzz 27 2.151583 1 C dyy
Vector 69 Occ=0.000000D+00 E= 1.095553D+00
MO Center= -7.9D-01, 4.0D-02, -1.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.096355 2 C s 72 -6.310017 3 C s
14 -4.535775 1 C s 45 -3.761744 2 C py
12 -3.431912 1 C py 39 -3.417008 2 C s
68 -2.448407 3 C s 16 2.392169 1 C py
111 2.168167 6 H s 41 2.106916 2 C py
Vector 70 Occ=0.000000D+00 E= 1.106815D+00
MO Center= -2.1D-01, -1.5D-01, -3.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.452419 1 C pz 43 -1.947833 2 C s
99 -1.738959 5 H s 39 1.707167 2 C s
89 1.640014 4 H s 28 1.531376 1 C dyz
72 1.374782 3 C s 86 1.343638 3 C dyz
42 -1.328618 2 C pz 84 -1.308983 3 C dxz
Vector 71 Occ=0.000000D+00 E= 1.136019D+00
MO Center= 3.1D-02, -2.3D-01, 2.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.189177 1 C s 43 -5.411790 2 C s
68 4.145851 3 C s 40 -3.733257 2 C px
70 3.645181 3 C py 44 2.793596 2 C px
41 2.768421 2 C py 35 -2.299650 2 C s
12 -2.137217 1 C py 10 -2.066902 1 C s
Vector 72 Occ=0.000000D+00 E= 1.161024D+00
MO Center= -4.0D-01, -3.9D-02, -1.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.759810 1 C pz 43 2.409537 2 C s
72 -1.855272 3 C s 84 1.393873 3 C dxz
14 -1.332504 1 C s 12 1.100939 1 C py
26 1.100378 1 C dxz 55 1.012646 2 C dxz
99 -0.958928 5 H s 11 -0.882007 1 C px
Vector 73 Occ=0.000000D+00 E= 1.175474D+00
MO Center= -8.3D-01, 2.2D-01, -6.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.843099 2 C s 72 -5.126055 3 C s
10 -4.799484 1 C s 11 -3.889158 1 C px
35 2.828748 2 C s 56 2.435845 2 C dyy
64 -2.390693 3 C s 14 -2.062767 1 C s
41 -1.966644 2 C py 53 1.822704 2 C dxx
Vector 74 Occ=0.000000D+00 E= 1.195571D+00
MO Center= -2.8D-01, 1.2D-01, 3.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.677446 1 C s 68 4.119199 3 C s
39 -2.733012 2 C s 12 -2.713715 1 C py
64 -2.112407 3 C s 45 2.044407 2 C py
82 -1.958917 3 C dxx 120 -1.824317 7 H s
14 1.644255 1 C s 72 1.629224 3 C s
Vector 75 Occ=0.000000D+00 E= 1.237409D+00
MO Center= -6.4D-02, 7.8D-02, 2.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.859674 3 C s 39 -3.263415 2 C s
64 -2.963845 3 C s 69 -2.122769 3 C px
85 -2.070603 3 C dyy 82 -1.886945 3 C dxx
41 1.819867 2 C py 87 -1.739831 3 C dzz
86 -1.659035 3 C dyz 99 -1.387657 5 H s
Vector 76 Occ=0.000000D+00 E= 1.256949D+00
MO Center= 1.3D-01, 5.3D-02, -2.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.680092 3 C s 64 -3.112817 3 C s
39 -2.390712 2 C s 69 -2.361051 3 C px
10 -2.136931 1 C s 87 -2.147494 3 C dzz
85 -2.092411 3 C dyy 82 -1.988462 3 C dxx
41 1.914312 2 C py 29 1.612798 1 C dzz
Vector 77 Occ=0.000000D+00 E= 1.298330D+00
MO Center= 2.9D-01, -1.1D-01, 4.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.229993 3 C s 72 -7.548736 3 C s
10 -6.666763 1 C s 43 5.944330 2 C s
39 -5.086425 2 C s 40 -3.623653 2 C px
11 -3.402948 1 C px 70 3.235248 3 C py
41 2.583905 2 C py 35 2.180816 2 C s
Vector 78 Occ=0.000000D+00 E= 1.302683D+00
MO Center= -3.7D-01, 7.6D-01, -9.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.992704 1 C s 40 7.289887 2 C px
72 6.664515 3 C s 68 -6.388619 3 C s
43 -4.672881 2 C s 41 -2.174682 2 C py
70 -2.176461 3 C py 11 2.104058 1 C px
44 -1.968712 2 C px 45 1.829599 2 C py
Vector 79 Occ=0.000000D+00 E= 1.386602D+00
MO Center= -1.7D-02, 3.3D-02, -5.9D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 20.283804 2 C s 43 -17.637721 2 C s
72 13.673054 3 C s 68 -8.512138 3 C s
41 -4.484252 2 C py 35 -4.103419 2 C s
58 -3.675182 2 C dzz 45 3.271498 2 C py
56 -2.977326 2 C dyy 74 2.942124 3 C py
Vector 80 Occ=0.000000D+00 E= 1.390923D+00
MO Center= -4.9D-01, 4.8D-01, -1.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.479242 1 C pz 57 1.885085 2 C dyz
90 1.747162 4 H s 100 -1.682397 5 H s
84 -1.613796 3 C dxz 43 1.583951 2 C s
39 -1.559878 2 C s 99 -1.478569 5 H s
89 1.436577 4 H s 9 1.314826 1 C pz
Vector 81 Occ=0.000000D+00 E= 1.412172D+00
MO Center= -4.6D-01, 1.7D-01, 4.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.965031 3 C s 43 -4.997272 2 C s
10 -3.047515 1 C s 109 -2.890043 6 H s
44 -2.817935 2 C px 27 2.669869 1 C dyy
74 2.376276 3 C py 6 2.284574 1 C s
12 -2.293596 1 C py 24 2.052534 1 C dxx
Vector 82 Occ=0.000000D+00 E= 1.425808D+00
MO Center= 3.6D-01, 9.6D-02, 4.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.157836 3 C s 72 -4.303129 3 C s
43 3.815713 2 C s 70 3.707912 3 C py
41 3.449206 2 C py 10 -2.849719 1 C s
83 -2.369656 3 C dxy 129 2.155914 8 H s
39 -1.935630 2 C s 40 -1.816516 2 C px
Vector 83 Occ=0.000000D+00 E= 1.442282D+00
MO Center= -7.8D-01, 1.1D-01, -1.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 4.351348 1 C dyz 99 -2.473575 5 H s
89 2.346819 4 H s 57 -2.279758 2 C dyz
13 1.972897 1 C pz 55 1.478024 2 C dxz
68 -1.359779 3 C s 86 -1.270860 3 C dyz
91 -1.215650 4 H s 10 -1.162057 1 C s
Vector 84 Occ=0.000000D+00 E= 1.450432D+00
MO Center= -4.0D-01, -2.6D-01, -2.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.452140 1 C s 39 -7.268850 2 C s
72 -5.347177 3 C s 43 4.960843 2 C s
29 -4.710849 1 C dzz 6 -4.180577 1 C s
68 3.824317 3 C s 24 -3.480040 1 C dxx
89 2.440423 4 H s 44 2.408700 2 C px
Vector 85 Occ=0.000000D+00 E= 1.478570D+00
MO Center= 5.3D-01, -4.1D-01, 1.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.680885 3 C s 10 9.029073 1 C s
72 -7.277214 3 C s 39 -6.452876 2 C s
85 -4.777348 3 C dyy 64 -4.174243 3 C s
35 3.653645 2 C s 6 -3.526681 1 C s
27 -3.077394 1 C dyy 82 -3.005117 3 C dxx
Vector 86 Occ=0.000000D+00 E= 1.511586D+00
MO Center= 6.0D-01, -1.1D+00, 1.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.067672 1 C s 68 7.348110 3 C s
43 -6.275121 2 C s 44 5.955740 2 C px
130 -3.873293 8 H s 39 -3.650356 2 C s
10 3.452228 1 C s 73 -3.207470 3 C px
45 2.965359 2 C py 121 -2.845470 7 H s
Vector 87 Occ=0.000000D+00 E= 1.522227D+00
MO Center= -9.5D-02, 3.2D-01, 3.5D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -3.922664 2 C s 26 3.851970 1 C dxz
43 3.292832 2 C s 14 -2.785195 1 C s
99 2.774733 5 H s 55 2.336481 2 C dxz
44 -1.995804 2 C px 45 -1.976611 2 C py
73 1.980651 3 C px 89 -1.937810 4 H s
Vector 88 Occ=0.000000D+00 E= 1.531954D+00
MO Center= 7.1D-01, 2.9D-01, 1.2D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -9.938306 2 C s 39 9.528752 2 C s
14 7.377893 1 C s 72 6.014811 3 C s
45 5.194094 2 C py 73 -4.703963 3 C px
44 4.315013 2 C px 120 -4.141725 7 H s
121 -2.885523 7 H s 70 -2.736976 3 C py
Vector 89 Occ=0.000000D+00 E= 1.557144D+00
MO Center= -5.8D-01, -7.8D-02, -5.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.156067 1 C s 43 -8.136124 2 C s
10 7.780153 1 C s 72 3.580509 3 C s
110 -2.921965 6 H s 39 2.835059 2 C s
129 2.569981 8 H s 139 -2.452489 9 H s
68 -2.404253 3 C s 24 -2.170497 1 C dxx
Vector 90 Occ=0.000000D+00 E= 1.596691D+00
MO Center= -8.5D-01, 1.5D-01, -8.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.080887 1 C s 72 -7.819770 3 C s
6 6.239852 1 C s 27 4.248343 1 C dyy
10 -3.865157 1 C s 29 3.567971 1 C dzz
89 -3.392929 4 H s 99 -3.021167 5 H s
45 -2.980205 2 C py 11 -2.860766 1 C px
Vector 91 Occ=0.000000D+00 E= 1.724344D+00
MO Center= -2.4D-01, 5.0D-01, -4.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.260370 1 C s 54 5.154498 2 C dxy
43 -5.027132 2 C s 25 4.479237 1 C dxy
10 -4.085375 1 C s 39 3.967556 2 C s
109 -3.509672 6 H s 6 3.015778 1 C s
56 -2.993960 2 C dyy 64 2.779801 3 C s
Vector 92 Occ=0.000000D+00 E= 1.860344D+00
MO Center= 1.8D-01, 3.5D-02, 2.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 7.672673 7 H s 56 -6.924451 2 C dyy
82 6.436163 3 C dxx 10 -6.284204 1 C s
139 -6.273294 9 H s 54 -5.641927 2 C dxy
72 -3.853929 3 C s 35 -3.761738 2 C s
43 3.642640 2 C s 64 2.624141 3 C s
Vector 93 Occ=0.000000D+00 E= 1.999042D+00
MO Center= 3.9D-01, -2.6D-02, 4.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -6.607567 2 C dxx 64 6.616615 3 C s
14 6.517588 1 C s 129 -6.321232 8 H s
6 6.125769 1 C s 10 -5.961521 1 C s
85 5.903055 3 C dyy 43 -5.613564 2 C s
82 5.565812 3 C dxx 35 -4.863285 2 C s
Vector 94 Occ=0.000000D+00 E= 2.575142D+00
MO Center= -9.2D-01, 4.3D-01, -1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.584827 4 H s 99 -2.236075 5 H s
43 -1.713935 2 C s 13 1.561689 1 C pz
72 1.517881 3 C s 17 -1.083078 1 C pz
88 -1.017772 4 H s 98 0.940340 5 H s
101 0.842319 5 H s 91 -0.793935 4 H s
Vector 95 Occ=0.000000D+00 E= 2.683466D+00
MO Center= -1.0D+00, -1.7D-01, -1.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.694533 2 C s 109 3.720498 6 H s
68 -3.606319 3 C s 10 -2.981189 1 C s
139 -2.832647 9 H s 12 2.388830 1 C py
82 2.373359 3 C dxx 35 -2.112373 2 C s
41 -2.077803 2 C py 64 2.054753 3 C s
Vector 96 Occ=0.000000D+00 E= 2.742578D+00
MO Center= 5.5D-01, 5.0D-02, 5.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 5.207311 7 H s 129 -3.359426 8 H s
39 3.066766 2 C s 35 -2.802430 2 C s
56 -2.641959 2 C dyy 68 -2.234493 3 C s
72 2.102534 3 C s 64 2.077219 3 C s
41 -2.019176 2 C py 6 1.877562 1 C s
Vector 97 Occ=0.000000D+00 E= 2.761887D+00
MO Center= 3.1D-01, 9.0D-02, 1.1D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.600381 4 H s 99 -1.243354 5 H s
38 1.102353 2 C pz 67 0.953916 3 C pz
34 -0.899267 2 C pz 13 0.888278 1 C pz
26 -0.809775 1 C dxz 63 -0.775916 3 C pz
42 -0.666373 2 C pz 9 0.643516 1 C pz
Vector 98 Occ=0.000000D+00 E= 2.810978D+00
MO Center= 4.8D-01, -2.5D-01, 1.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.441981 3 C s 139 3.530894 9 H s
14 -3.340208 1 C s 129 3.242634 8 H s
43 -2.784907 2 C s 68 -2.464434 3 C s
99 -2.207828 5 H s 45 2.194370 2 C py
89 -2.069455 4 H s 41 -1.862594 2 C py
Vector 99 Occ=0.000000D+00 E= 2.898211D+00
MO Center= 7.2D-01, -3.3D-01, 9.0D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.281811 2 C pz 67 -1.256304 3 C pz
63 0.890502 3 C pz 34 -0.857629 2 C pz
86 -0.732274 3 C dyz 84 0.544946 3 C dxz
57 -0.537727 2 C dyz 26 -0.524415 1 C dxz
80 0.395981 3 C dyz 71 0.369551 3 C pz
Vector 100 Occ=0.000000D+00 E= 2.941231D+00
MO Center= 6.3D-01, -3.9D-01, 9.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.951425 9 H s 69 -2.938163 3 C px
6 -2.714242 1 C s 109 2.610571 6 H s
39 -2.439003 2 C s 53 2.130553 2 C dxx
35 2.022920 2 C s 64 -1.924857 3 C s
119 -1.900618 7 H s 99 1.841702 5 H s
Vector 101 Occ=0.000000D+00 E= 3.049106D+00
MO Center= -3.1D-01, 8.5D-02, -4.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.176958 1 C s 43 -4.711640 2 C s
129 3.884991 8 H s 64 -3.744139 3 C s
89 3.415978 4 H s 6 -3.342421 1 C s
99 3.280709 5 H s 85 -2.961567 3 C dyy
109 2.767804 6 H s 82 -2.564841 3 C dxx
Vector 102 Occ=0.000000D+00 E= 3.113500D+00
MO Center= -2.5D-01, 2.2D-01, -6.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.922537 4 H s 99 -1.522019 5 H s
13 1.351608 1 C pz 28 0.867620 1 C dyz
78 -0.803888 3 C dxz 51 -0.797810 2 C dyz
9 0.690516 1 C pz 22 -0.623471 1 C dyz
57 0.572977 2 C dyz 88 -0.554066 4 H s
Vector 103 Occ=0.000000D+00 E= 3.153974D+00
MO Center= -2.7D-01, 3.6D-02, 4.8D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.919011 1 C s 99 -2.285052 5 H s
119 -1.743407 7 H s 53 1.410376 2 C dxx
35 1.385447 2 C s 40 1.389001 2 C px
12 1.172353 1 C py 39 -1.127803 2 C s
109 1.086832 6 H s 139 1.062264 9 H s
Vector 104 Occ=0.000000D+00 E= 3.158751D+00
MO Center= 6.1D-01, -4.1D-01, 1.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.202260 3 C dyz 10 1.155300 1 C s
89 -1.047286 4 H s 26 0.984660 1 C dxz
49 0.811200 2 C dxz 119 -0.715955 7 H s
40 0.671606 2 C px 13 -0.644348 1 C pz
86 -0.620399 3 C dyz 78 0.601265 3 C dxz
Vector 105 Occ=0.000000D+00 E= 3.172638D+00
MO Center= 4.0D-01, -2.4D-01, 4.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.296606 3 C s 43 2.138828 2 C s
68 -2.110738 3 C s 82 1.915133 3 C dxx
139 -1.872610 9 H s 54 1.591896 2 C dxy
72 -1.425050 3 C s 39 -1.403152 2 C s
83 1.207867 3 C dxy 87 1.085179 3 C dzz
Vector 106 Occ=0.000000D+00 E= 3.211195D+00
MO Center= -6.4D-02, 1.3D-01, 3.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.970391 1 C s 40 3.005873 2 C px
119 -2.310751 7 H s 41 1.920263 2 C py
109 -1.710387 6 H s 70 -1.507401 3 C py
69 -1.450258 3 C px 89 -1.362151 4 H s
14 -1.287284 1 C s 11 1.256631 1 C px
Vector 107 Occ=0.000000D+00 E= 3.224175D+00
MO Center= -3.3D-01, 1.2D-01, -1.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.462938 1 C s 40 1.396994 2 C px
109 -1.023803 6 H s 28 0.966803 1 C dyz
26 -0.933814 1 C dxz 119 -0.925708 7 H s
14 -0.827155 1 C s 70 -0.771174 3 C py
20 0.740111 1 C dxz 78 0.737045 3 C dxz
Vector 108 Occ=0.000000D+00 E= 3.241358D+00
MO Center= -1.6D-01, -8.2D-02, -1.1D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.619833 3 C s 43 -2.784650 2 C s
41 2.177627 2 C py 25 -1.933217 1 C dxy
69 -1.820357 3 C px 72 1.799476 3 C s
14 1.717956 1 C s 83 -1.501253 3 C dxy
39 -1.462722 2 C s 109 1.455808 6 H s
Vector 109 Occ=0.000000D+00 E= 3.392070D+00
MO Center= 4.3D-01, -2.3D-01, 5.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.994054 1 C s 40 4.921401 2 C px
72 4.554381 3 C s 39 -3.061806 2 C s
11 2.718761 1 C px 43 -2.671144 2 C s
45 2.352372 2 C py 68 -2.195824 3 C s
70 -1.787011 3 C py 119 -1.768253 7 H s
Vector 110 Occ=0.000000D+00 E= 3.414186D+00
MO Center= -1.7D-01, 2.7D-01, -3.5D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.047534 2 C dyz 9 1.035494 1 C pz
26 -1.025291 1 C dxz 72 -1.019392 3 C s
49 -0.998374 2 C dxz 43 0.925217 2 C s
10 -0.894639 1 C s 55 0.771069 2 C dxz
28 -0.763085 1 C dyz 99 -0.759794 5 H s
Vector 111 Occ=0.000000D+00 E= 3.442848D+00
MO Center= 5.1D-02, 1.3D-01, -4.9D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.090219 3 C s 68 -4.074570 3 C s
43 -3.689952 2 C s 44 -2.622275 2 C px
89 2.575413 4 H s 41 -2.346408 2 C py
99 2.324987 5 H s 6 -2.299358 1 C s
39 2.112609 2 C s 74 1.940121 3 C py
Vector 112 Occ=0.000000D+00 E= 3.482616D+00
MO Center= 1.2D-01, -2.4D-01, 2.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.026419 9 H s 64 -1.857485 3 C s
65 -1.851993 3 C px 82 -1.754001 3 C dxx
145 -1.635450 9 H px 25 1.529461 1 C dxy
14 -1.267603 1 C s 39 1.268103 2 C s
41 -1.271759 2 C py 10 -0.917527 1 C s
Vector 113 Occ=0.000000D+00 E= 3.528273D+00
MO Center= -3.3D-01, 2.1D-01, -7.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.596351 1 C dxz 55 1.497781 2 C dxz
13 1.468316 1 C pz 28 1.414624 1 C dyz
89 1.095102 4 H s 42 -1.040191 2 C pz
20 -0.985490 1 C dxz 129 -0.959976 8 H s
22 -0.905356 1 C dyz 109 0.905374 6 H s
Vector 114 Occ=0.000000D+00 E= 3.539300D+00
MO Center= -2.0D-01, 4.5D-02, 7.6D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.299553 6 H s 129 -3.197357 8 H s
64 3.038413 3 C s 85 2.193297 3 C dyy
139 -2.004094 9 H s 8 1.985095 1 C py
68 -1.863369 3 C s 12 1.731660 1 C py
82 1.680623 3 C dxx 6 -1.587296 1 C s
Vector 115 Occ=0.000000D+00 E= 3.587674D+00
MO Center= -1.0D+00, 3.4D-01, -1.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -3.435662 5 H s 9 3.294480 1 C pz
89 3.171364 4 H s 28 2.802223 1 C dyz
13 2.478054 1 C pz 5 -1.285948 1 C pz
26 -1.252766 1 C dxz 107 1.070817 5 H pz
97 1.064798 4 H pz 105 -0.879708 5 H px
Vector 116 Occ=0.000000D+00 E= 3.605062D+00
MO Center= 9.1D-02, -1.2D-02, 5.0D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.075689 2 C s 43 -2.690179 2 C s
119 -2.309872 7 H s 53 2.150302 2 C dxx
11 -1.964531 1 C px 66 -1.870827 3 C py
35 1.829165 2 C s 14 1.641889 1 C s
109 -1.575352 6 H s 70 -1.483094 3 C py
Vector 117 Occ=0.000000D+00 E= 3.667410D+00
MO Center= -1.1D-01, -1.1D-02, -6.4D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.531188 2 C s 43 -4.398869 2 C s
64 -4.267265 3 C s 129 4.114117 8 H s
85 -3.512527 3 C dyy 53 3.000010 2 C dxx
139 2.959599 9 H s 82 -2.879871 3 C dxx
14 2.700478 1 C s 109 2.459443 6 H s
Vector 118 Occ=0.000000D+00 E= 3.675843D+00
MO Center= 4.2D-01, -8.3D-02, 3.6D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.563525 2 C s 43 -1.322984 2 C s
57 1.133898 2 C dyz 86 1.091461 3 C dyz
51 -1.043589 2 C dyz 64 -1.030409 3 C s
55 -1.023024 2 C dxz 109 1.008457 6 H s
49 0.985745 2 C dxz 80 -0.879965 3 C dyz
Vector 119 Occ=0.000000D+00 E= 3.747864D+00
MO Center= 1.2D-01, 8.9D-02, -1.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.816047 2 C dxy 83 -3.243634 3 C dxy
72 -2.652822 3 C s 14 2.348938 1 C s
37 2.348738 2 C py 119 -2.276481 7 H s
66 2.092227 3 C py 129 1.912523 8 H s
25 1.880236 1 C dxy 68 1.669984 3 C s
Vector 120 Occ=0.000000D+00 E= 3.794914D+00
MO Center= -9.4D-01, 2.1D-01, -1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.677834 1 C s 139 1.622120 9 H s
44 1.487289 2 C px 83 -1.415067 3 C dxy
129 1.354735 8 H s 68 1.304923 3 C s
41 1.173715 2 C py 40 -1.139227 2 C px
6 -1.070676 1 C s 65 -1.037105 3 C px
Vector 121 Occ=0.000000D+00 E= 3.815341D+00
MO Center= -3.6D-01, -1.3D-02, 3.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.338710 8 H s 56 -2.012816 2 C dyy
6 -1.845666 1 C s 44 1.838352 2 C px
14 1.805282 1 C s 29 -1.762691 1 C dzz
40 -1.762881 2 C px 119 1.760100 7 H s
139 1.750279 9 H s 83 -1.711795 3 C dxy
Vector 122 Occ=0.000000D+00 E= 3.828923D+00
MO Center= 3.5D-01, -2.7D-01, 3.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.523146 7 H s 139 -4.439221 9 H s
82 4.065436 3 C dxx 54 -3.391117 2 C dxy
56 -3.239137 2 C dyy 65 2.266466 3 C px
37 -1.796464 2 C py 35 -1.767552 2 C s
68 -1.727775 3 C s 145 1.546727 9 H px
Vector 123 Occ=0.000000D+00 E= 3.935495D+00
MO Center= 8.3D-01, 1.0D-02, 9.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.702955 7 H pz 144 0.657429 9 H pz
55 0.652780 2 C dxz 127 -0.569315 7 H pz
134 0.534225 8 H pz 49 -0.501420 2 C dxz
86 -0.481092 3 C dyz 137 -0.470987 8 H pz
147 -0.459723 9 H pz 43 -0.417073 2 C s
Vector 124 Occ=0.000000D+00 E= 3.946064D+00
MO Center= -9.3D-01, 2.1D-01, -2.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.922232 1 C dxz 99 0.717175 5 H s
9 -0.675629 1 C pz 102 0.640403 5 H px
92 -0.636357 4 H px 107 -0.581494 5 H pz
20 -0.577744 1 C dxz 134 0.575793 8 H pz
68 -0.490314 3 C s 95 0.482817 4 H px
Vector 125 Occ=0.000000D+00 E= 3.994339D+00
MO Center= 1.0D+00, -5.8D-01, 7.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.976800 2 C s 14 -1.259915 1 C s
10 -1.001996 1 C s 72 -0.881426 3 C s
56 0.865017 2 C dyy 53 -0.759110 2 C dxx
143 -0.716186 9 H py 84 -0.660549 3 C dxz
12 0.636145 1 C py 119 -0.597765 7 H s
Vector 126 Occ=0.000000D+00 E= 3.996192D+00
MO Center= 1.0D+00, -4.1D-01, 2.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.646232 2 C s 14 -1.368109 1 C s
144 0.761616 9 H pz 10 -0.725722 1 C s
78 -0.708297 3 C dxz 84 0.703603 3 C dxz
147 -0.668668 9 H pz 53 -0.548534 2 C dxx
12 0.520893 1 C py 110 0.513457 6 H s
Vector 127 Occ=0.000000D+00 E= 4.010007D+00
MO Center= -4.9D-01, 2.7D-01, -1.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.825992 3 C s 43 -2.498916 2 C s
45 1.955863 2 C py 68 -1.828648 3 C s
40 1.554220 2 C px 10 1.521563 1 C s
39 1.512348 2 C s 54 -1.500041 2 C dxy
73 -1.183680 3 C px 82 1.102359 3 C dxx
Vector 128 Occ=0.000000D+00 E= 4.019826D+00
MO Center= 2.6D-01, 1.1D-02, -8.1D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.860760 3 C s 43 -1.652219 2 C s
45 0.908980 2 C py 57 -0.800809 2 C dyz
10 0.793302 1 C s 54 -0.737175 2 C dxy
40 0.723250 2 C px 134 0.687534 8 H pz
124 -0.666433 7 H pz 51 0.623870 2 C dyz
Vector 129 Occ=0.000000D+00 E= 4.055644D+00
MO Center= -4.9D-01, 1.8D-01, -7.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.315449 1 C s 39 -3.100588 2 C s
72 -3.038211 3 C s 68 1.533142 3 C s
129 -1.510820 8 H s 36 -1.312482 2 C px
119 1.280556 7 H s 109 -1.272364 6 H s
44 1.215041 2 C px 7 -1.174317 1 C px
Vector 130 Occ=0.000000D+00 E= 4.114622D+00
MO Center= -1.3D+00, 5.8D-02, -2.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -0.939658 1 C dyz 114 0.921504 6 H pz
13 0.912638 1 C pz 117 -0.901224 6 H pz
22 0.618035 1 C dyz 9 -0.579433 1 C pz
20 0.544429 1 C dxz 26 -0.512724 1 C dxz
93 0.490506 4 H py 42 -0.428241 2 C pz
Vector 131 Occ=0.000000D+00 E= 4.131805D+00
MO Center= -1.3D+00, 7.6D-01, -3.9D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.252335 2 C s 12 1.205284 1 C py
72 -1.043194 3 C s 119 1.012648 7 H s
10 -0.920604 1 C s 54 -0.920872 2 C dxy
27 0.859918 1 C dyy 41 -0.815408 2 C py
106 -0.761860 5 H py 103 0.745282 5 H py
Vector 132 Occ=0.000000D+00 E= 4.152783D+00
MO Center= -3.2D-01, -1.0D-01, -5.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.508702 2 C s 119 3.410671 7 H s
43 -3.119819 2 C s 10 -2.971384 1 C s
56 -2.887150 2 C dyy 14 2.814686 1 C s
35 -2.467372 2 C s 82 1.978854 3 C dxx
54 -1.872601 2 C dxy 64 1.836402 3 C s
Vector 133 Occ=0.000000D+00 E= 4.201454D+00
MO Center= 5.3D-01, -5.2D-01, 8.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.727300 3 C s 39 -3.419376 2 C s
72 -3.124422 3 C s 43 2.914193 2 C s
64 -1.948489 3 C s 70 1.837207 3 C py
10 -1.670334 1 C s 35 1.569209 2 C s
40 -1.567284 2 C px 56 1.569705 2 C dyy
Vector 134 Occ=0.000000D+00 E= 4.268795D+00
MO Center= -3.5D-01, 6.8D-01, -7.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.726223 3 C s 39 -3.208484 2 C s
41 2.361026 2 C py 14 1.920372 1 C s
53 1.887692 2 C dxx 72 -1.889857 3 C s
85 -1.614717 3 C dyy 54 -1.263492 2 C dxy
129 1.229997 8 H s 10 1.191654 1 C s
Vector 135 Occ=0.000000D+00 E= 4.443306D+00
MO Center= 3.6D-03, 5.2D-02, 3.2D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.602990 1 C s 39 3.216916 2 C s
139 2.765318 9 H s 43 -2.518797 2 C s
68 -2.317227 3 C s 119 -2.177975 7 H s
82 -2.100659 3 C dxx 129 1.795940 8 H s
54 1.355531 2 C dxy 64 -1.311841 3 C s
Vector 136 Occ=0.000000D+00 E= 4.643294D+00
MO Center= 7.3D-01, -3.4D-01, 9.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.341970 1 C s 43 -3.781130 2 C s
129 -2.444671 8 H s 53 -2.009919 2 C dxx
85 2.015008 3 C dyy 44 1.926614 2 C px
68 1.935352 3 C s 35 -1.912179 2 C s
139 -1.867123 9 H s 6 1.710504 1 C s
Vector 137 Occ=0.000000D+00 E= 4.913427D+00
MO Center= 6.2D-02, 3.6D-01, -5.5D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.227415 1 C s 53 -2.170146 2 C dxx
10 -1.907198 1 C s 139 -1.902847 9 H s
24 1.734679 1 C dxx 7 1.667274 1 C px
36 1.529221 2 C px 82 1.422306 3 C dxx
64 1.407645 3 C s 29 1.364138 1 C dzz
Vector 138 Occ=0.000000D+00 E= 5.050875D+00
MO Center= -1.4D+00, 7.0D-01, -1.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.409375 1 C pz 22 1.214601 1 C dyz
20 -0.944038 1 C dxz 89 0.869702 4 H s
99 -0.865331 5 H s 94 0.744210 4 H pz
43 -0.716826 2 C s 104 0.692622 5 H pz
72 0.668943 3 C s 90 -0.551115 4 H s
Vector 139 Occ=0.000000D+00 E= 5.063896D+00
MO Center= 3.4D-01, -7.3D-01, 8.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.851886 2 C px 14 1.800497 1 C s
73 -1.237324 3 C px 66 1.181775 3 C py
130 -1.115019 8 H s 74 -1.018801 3 C py
140 0.940555 9 H s 77 -0.821883 3 C dxy
133 0.780558 8 H py 121 -0.773876 7 H s
Vector 140 Occ=0.000000D+00 E= 5.184401D+00
MO Center= 3.5D-01, -8.7D-02, 3.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.034456 2 C s 54 -2.802424 2 C dxy
37 -2.619593 2 C py 66 -2.381479 3 C py
72 -2.354469 3 C s 119 2.160123 7 H s
83 1.815261 3 C dxy 139 -1.613317 9 H s
39 -1.550160 2 C s 65 1.513236 3 C px
Vector 141 Occ=0.000000D+00 E= 5.222286D+00
MO Center= -3.3D-01, -3.8D-02, -5.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.584940 2 C dyy 119 -2.273509 7 H s
82 -2.031685 3 C dxx 54 1.999764 2 C dxy
35 1.634984 2 C s 72 1.512645 3 C s
8 1.397084 1 C py 43 -1.385058 2 C s
64 -1.371680 3 C s 45 1.364410 2 C py
Vector 142 Occ=0.000000D+00 E= 8.655267D+00
MO Center= 7.0D-01, -2.1D-01, 8.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -5.379106 3 C s 43 5.343009 2 C s
39 -4.743434 2 C s 35 -4.431826 2 C s
68 -3.486166 3 C s 14 -2.767850 1 C s
72 -2.373140 3 C s 76 2.295476 3 C dxx
79 2.265969 3 C dyy 81 2.271369 3 C dzz
Vector 143 Occ=0.000000D+00 E= 8.812672D+00
MO Center= -1.1D+00, 3.6D-01, -1.4D-01, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.156831 1 C s 6 6.663168 1 C s
21 -3.165608 1 C dyy 23 -3.175226 1 C dzz
18 -3.131324 1 C dxx 27 -2.504020 1 C dyy
24 -2.395931 1 C dxx 29 -2.403118 1 C dzz
43 -2.255314 2 C s 14 1.866372 1 C s
Vector 144 Occ=0.000000D+00 E= 8.948640D+00
MO Center= 6.2D-01, -1.6D-01, 7.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.761552 2 C s 68 -5.901065 3 C s
35 4.404433 2 C s 64 -4.261975 3 C s
43 -3.753061 2 C s 72 3.764969 3 C s
50 -2.317169 2 C dyy 52 -2.307101 2 C dzz
47 -2.273001 2 C dxx 79 2.192995 3 C dyy
Vector 145 Occ=0.000000D+00 E= 3.465768D+01
MO Center= 6.8D-01, -2.6D-01, 8.5D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.179090 2 C s 64 -5.097627 3 C s
39 -4.991925 2 C s 68 -4.772732 3 C s
35 -3.397124 2 C s 14 -3.327358 1 C s
60 3.339569 3 C s 31 2.811165 2 C s
72 -2.189998 3 C s 53 2.007918 2 C dxx
Vector 146 Occ=0.000000D+00 E= 3.532454D+01
MO Center= -1.1D+00, 3.8D-01, -1.4D-01, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.672881 1 C s 6 5.678971 1 C s
2 -4.383106 1 C s 39 -3.586130 2 C s
27 -2.772089 1 C dyy 23 -2.691995 1 C dzz
21 -2.672104 1 C dyy 18 -2.630611 1 C dxx
24 -2.614601 1 C dxx 29 -2.584374 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.561296D+01
MO Center= 5.9D-01, -1.3D-01, 6.7D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.825395 2 C s 68 -6.687283 3 C s
43 -5.491251 2 C s 72 4.887612 3 C s
35 4.170050 2 C s 64 -3.655224 3 C s
31 -3.354596 2 C s 60 3.013831 3 C s
53 -2.491071 2 C dxx 58 -2.262628 2 C dzz
center of mass
--------------
x = 0.05165996 y = -0.00375164 z = 0.00455988
moments of inertia (a.u.)
------------------
69.556308562488 59.741072120542 -19.318194196974
59.741072120542 165.146875199786 9.845187064425
-19.318194196974 9.845187064425 218.414607892047
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.138250 -0.069125 -0.069125 -0.000000
1 0 1 0 0.094167 0.047084 0.047084 0.000000
1 0 0 1 -0.012366 -0.006183 -0.006183 0.000000
2 2 0 0 -14.575276 -58.008760 -58.008760 101.442244
2 1 1 0 0.025831 17.855425 17.855425 -35.685019
2 1 0 1 0.196950 -5.953922 -5.953922 12.104795
2 0 2 0 -14.241199 -28.902355 -28.902355 43.563510
2 0 1 1 -0.145183 3.020509 3.020509 -6.186201
2 0 0 2 -16.387395 -11.756475 -11.756475 7.125555
Task times cpu: 45.0s wall: 45.1s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ecb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 0.98000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 6.000 2.096
2 6.000 1.635
3 6.000 1.635
4 1.000 1.172
5 1.000 1.172
6 1.000 1.172
7 1.000 1.172
8 1.000 1.172
9 1.000 1.172
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -2.21826761 0.71938262 -0.27272644 2.096
2 0.59818945 0.66276454 0.00922446 1.635
3 1.98495731 -1.40864537 0.29570881 1.635
4 -2.77958237 1.76710718 -1.96046150 1.172
5 -3.09776687 1.67325583 1.33459890 1.172
6 -3.00384749 -1.17999420 -0.39850471 1.172
7 1.54206412 2.48479677 -0.01121670 1.172
8 1.13499069 -3.27075113 0.33218241 1.172
9 4.01486695 -1.31542519 0.51016059 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 92, 0 ) 0
2 ( 31, 0 ) 0
3 ( 54, 0 ) 0
4 ( 32, 0 ) 0
5 ( 28, 0 ) 0
6 ( 29, 0 ) 0
7 ( 66, 0 ) 0
8 ( 67, 0 ) 0
9 ( 68, 0 ) 0
number of -cosmo- surface points = 467
molecular surface = 85.947 angstrom**2
molecular volume = 47.712 angstrom**3
G(cav/disp) = 1.290 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
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: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ecb theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 45.2
Time prior to 1st pass: 45.2
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62229990
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -117.9530315481 -1.89D+02 1.56D-06 5.53D-09 51.5
d= 0,ls=0.0,diis 2 -117.9530315469 1.20D-09 1.24D-06 8.01D-09 57.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62228014
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -117.9558076307 -2.78D-03 9.67D-04 1.26D-03 66.0
d= 0,ls=0.0,diis 2 -117.9561025079 -2.95D-04 1.32D-04 5.44D-04 74.4
d= 0,ls=0.0,diis 3 -117.9561652206 -6.27D-05 6.89D-05 8.85D-05 82.7
d= 0,ls=0.0,diis 4 -117.9561767876 -1.16D-05 1.10D-05 5.73D-06 91.0
d= 0,ls=0.0,diis 5 -117.9561773512 -5.64D-07 4.37D-06 1.08D-06 99.3
Total DFT energy = -117.956177351181
One electron energy = -297.379646714528
Coulomb energy = 126.925010817999
Exchange-Corr. energy = -18.511439949923
Nuclear repulsion energy = 70.863804568003
COSMO energy = 0.146093927268
Numeric. integr. density = 23.999997588828
Total iterative time = 54.0s
COSMO solvation results
-----------------------
gas phase energy = -117.953031546861
sol phase energy = -117.956177351181
(electrostatic) solvation energy = 0.003145804320 ( 1.97 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.018347D+01
MO Center= 3.2D-01, 3.5D-01, 5.0D-03, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564900 2 C s 31 0.452931 2 C s
39 0.068734 2 C s 43 -0.057399 2 C s
72 0.035507 3 C s 35 0.029873 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016952D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565149 1 C s 2 0.452981 1 C s
10 0.059165 1 C s 6 0.035783 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016587D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564881 3 C s 60 0.452982 3 C s
68 0.057760 3 C s 64 0.036915 3 C s
Vector 4 Occ=2.000000D+00 E=-7.952345D-01
MO Center= 1.1D-01, 4.8D-02, 7.7D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343144 2 C s 64 0.258766 3 C s
6 0.245812 1 C s 39 0.150034 2 C s
31 -0.129371 2 C s 68 0.101286 3 C s
60 -0.098345 3 C s 2 -0.091043 1 C s
30 -0.087126 2 C s 10 0.076488 1 C s
Vector 5 Occ=2.000000D+00 E=-6.924013D-01
MO Center= -2.8D-01, 2.3D-02, -2.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.342188 1 C s 64 -0.300127 3 C s
10 0.160424 1 C s 68 -0.128749 3 C s
2 -0.127559 1 C s 36 -0.113217 2 C px
60 0.109085 3 C s 1 -0.085131 1 C s
89 0.083136 4 H s 99 0.081941 5 H s
Vector 6 Occ=2.000000D+00 E=-5.597647D-01
MO Center= 3.8D-01, -8.7D-02, 4.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.298491 2 C s 64 -0.228533 3 C s
39 0.151746 2 C s 119 0.137068 7 H s
68 -0.132081 3 C s 6 -0.128890 1 C s
66 0.116354 3 C py 129 -0.115080 8 H s
118 0.113625 7 H s 31 -0.101993 2 C s
Vector 7 Occ=2.000000D+00 E=-4.739434D-01
MO Center= 4.7D-01, -7.1D-02, 4.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.206417 3 C px 139 0.168558 9 H s
37 0.161023 2 C py 61 0.152122 3 C px
138 0.125426 9 H s 8 0.123998 1 C py
33 0.118654 2 C py 119 0.119221 7 H s
69 0.105044 3 C px 7 -0.090761 1 C px
Vector 8 Occ=2.000000D+00 E=-4.288828D-01
MO Center= 2.7D-02, -3.8D-01, 2.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.226716 3 C py 36 0.176427 2 C px
129 -0.177185 8 H s 62 0.166670 3 C py
7 -0.161794 1 C px 109 0.129010 6 H s
37 -0.124428 2 C py 128 -0.124357 8 H s
32 0.123607 2 C px 70 0.123580 3 C py
Vector 9 Occ=2.000000D+00 E=-4.184534D-01
MO Center= -1.1D+00, 5.5D-01, -9.8D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.274618 1 C pz 99 0.201713 5 H s
5 0.196259 1 C pz 89 -0.180811 4 H s
13 0.170798 1 C pz 98 0.142683 5 H s
88 -0.128277 4 H s 38 0.110750 2 C pz
100 0.086396 5 H s 90 -0.077368 4 H s
Vector 10 Occ=2.000000D+00 E=-3.778338D-01
MO Center= -5.7D-01, 1.1D-01, -1.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.228496 1 C py 109 -0.178883 6 H s
4 0.165326 1 C py 12 0.157075 1 C py
65 -0.153760 3 C px 89 0.139271 4 H s
37 -0.126320 2 C py 108 -0.124276 6 H s
139 -0.117261 9 H s 61 -0.112043 3 C px
Vector 11 Occ=2.000000D+00 E=-3.510889D-01
MO Center= 3.4D-01, -5.4D-02, 3.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.175894 1 C px 119 -0.172290 7 H s
36 -0.169775 2 C px 129 -0.142250 8 H s
139 0.131866 9 H s 37 -0.131009 2 C py
118 -0.131517 7 H s 3 0.122164 1 C px
65 0.121075 3 C px 40 -0.117717 2 C px
Vector 12 Occ=2.000000D+00 E=-2.713204D-01
MO Center= 5.1D-01, -1.7D-01, 7.0D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.271151 3 C pz 38 0.246159 2 C pz
71 0.246186 3 C pz 42 0.212077 2 C pz
63 0.182002 3 C pz 34 0.164025 2 C pz
99 -0.101133 5 H s 89 0.090984 4 H s
9 -0.083313 1 C pz 100 -0.080528 5 H s
Vector 13 Occ=0.000000D+00 E=-5.166419D-03
MO Center= 3.5D-01, -1.6D-01, 4.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.033058 1 C s 43 -1.434744 2 C s
101 -0.836628 5 H s 46 0.793128 2 C pz
44 0.771336 2 C px 75 -0.709591 3 C pz
72 0.676378 3 C s 121 -0.601562 7 H s
131 -0.462573 8 H s 45 0.450473 2 C py
Vector 14 Occ=0.000000D+00 E=-4.377233D-03
MO Center= -3.5D-01, 2.6D-01, -3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.643564 1 C s 43 -3.826092 2 C s
72 2.381642 3 C s 44 1.787670 2 C px
121 -1.491487 7 H s 45 1.249306 2 C py
91 -1.049467 4 H s 131 -0.999876 8 H s
111 -0.902879 6 H s 101 -0.757723 5 H s
Vector 15 Occ=0.000000D+00 E= 1.692128D-02
MO Center= 6.7D-01, 1.9D-01, 5.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.700686 1 C s 72 -2.703079 3 C s
141 2.015696 9 H s 121 1.812704 7 H s
111 -1.477177 6 H s 45 -0.896999 2 C py
91 -0.877587 4 H s 101 -0.872218 5 H s
43 -0.611531 2 C s 73 -0.457958 3 C px
Vector 16 Occ=0.000000D+00 E= 1.923845D-02
MO Center= 2.2D-01, -8.7D-01, 3.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.284181 2 C s 72 -3.808826 3 C s
131 2.598229 8 H s 121 -1.625171 7 H s
91 -0.912484 4 H s 14 -0.857398 1 C s
111 0.794849 6 H s 101 -0.707810 5 H s
73 0.664907 3 C px 141 0.504159 9 H s
Vector 17 Occ=0.000000D+00 E= 3.483196D-02
MO Center= -1.3D+00, 1.4D+00, 9.9D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.538861 5 H s 91 -3.145092 4 H s
72 1.846974 3 C s 43 -1.833900 2 C s
17 -1.522306 1 C pz 45 0.723748 2 C py
73 -0.476265 3 C px 111 -0.474683 6 H s
46 0.442851 2 C pz 121 -0.266704 7 H s
Vector 18 Occ=0.000000D+00 E= 4.641957D-02
MO Center= 7.5D-01, -1.3D-01, 6.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.784988 9 H s 121 -5.206409 7 H s
131 -4.412725 8 H s 73 -3.817762 3 C px
45 3.013872 2 C py 44 2.813371 2 C px
43 2.551503 2 C s 74 -2.334949 3 C py
91 1.463723 4 H s 101 1.246883 5 H s
Vector 19 Occ=0.000000D+00 E= 5.684103D-02
MO Center= -9.5D-01, -9.4D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.659287 6 H s 72 -4.346098 3 C s
131 -3.736370 8 H s 43 3.465710 2 C s
91 -2.534333 4 H s 16 2.232742 1 C py
45 -1.999240 2 C py 101 -1.945235 5 H s
141 1.929315 9 H s 74 -1.723635 3 C py
Vector 20 Occ=0.000000D+00 E= 7.518801D-02
MO Center= -2.4D-01, 5.2D-02, -3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.652273 2 C s 72 -9.999712 3 C s
14 -5.985385 1 C s 45 -4.271240 2 C py
121 4.092316 7 H s 16 2.763215 1 C py
15 -2.692484 1 C px 73 2.311207 3 C px
131 2.237590 8 H s 44 -2.012570 2 C px
Vector 21 Occ=0.000000D+00 E= 8.348136D-02
MO Center= 4.3D-01, -3.6D-01, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.731824 2 C s 72 -2.949040 3 C s
91 -2.173176 4 H s 14 -1.779246 1 C s
101 1.617424 5 H s 45 -1.369778 2 C py
121 1.080855 7 H s 75 -0.954335 3 C pz
73 0.934432 3 C px 17 -0.797559 1 C pz
Vector 22 Occ=0.000000D+00 E= 9.019933D-02
MO Center= -7.6D-01, -1.5D-01, 3.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.717067 2 C s 72 -4.598748 3 C s
17 -3.847812 1 C pz 46 2.525740 2 C pz
91 -2.465667 4 H s 14 -2.030764 1 C s
45 -1.945507 2 C py 101 1.665591 5 H s
90 -1.197496 4 H s 100 1.135149 5 H s
Vector 23 Occ=0.000000D+00 E= 9.930774D-02
MO Center= -3.4D-01, 9.5D-01, -4.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.463330 2 C s 14 -19.317188 1 C s
72 -11.410028 3 C s 44 -6.502882 2 C px
73 6.126851 3 C px 45 -6.067363 2 C py
15 -5.884379 1 C px 121 5.638302 7 H s
141 -5.033097 9 H s 131 3.869162 8 H s
Vector 24 Occ=0.000000D+00 E= 1.128847D-01
MO Center= 6.6D-01, -1.5D-01, 8.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.710584 2 C s 14 -10.492016 1 C s
44 -5.341711 2 C px 72 -4.655680 3 C s
73 4.355252 3 C px 74 -2.768828 3 C py
111 2.437037 6 H s 121 2.361475 7 H s
131 -2.163861 8 H s 45 -2.004107 2 C py
Vector 25 Occ=0.000000D+00 E= 1.213335D-01
MO Center= -1.1D+00, 5.3D-01, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.279374 1 C s 72 6.542405 3 C s
43 -5.170017 2 C s 111 -3.295027 6 H s
91 -2.962482 4 H s 101 -2.926052 5 H s
45 2.670918 2 C py 44 2.593497 2 C px
141 -2.011345 9 H s 121 -1.780455 7 H s
Vector 26 Occ=0.000000D+00 E= 1.344367D-01
MO Center= 1.1D-01, -1.4D-01, 2.8D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.736102 1 C s 72 -16.693780 3 C s
44 11.727592 2 C px 74 -6.419339 3 C py
15 6.291044 1 C px 16 -3.889052 1 C py
111 -3.040721 6 H s 121 -2.832084 7 H s
43 -2.668792 2 C s 101 2.343262 5 H s
Vector 27 Occ=0.000000D+00 E= 1.388065D-01
MO Center= 4.0D-01, 2.9D-01, -7.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.199246 2 C s 121 -5.414266 7 H s
14 -5.342820 1 C s 111 3.572012 6 H s
131 2.699141 8 H s 141 -2.583026 9 H s
73 2.353184 3 C px 45 1.992830 2 C py
39 -1.619284 2 C s 10 1.165789 1 C s
Vector 28 Occ=0.000000D+00 E= 1.426481D-01
MO Center= -4.8D-02, 4.3D-02, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.791387 4 H s 101 -3.984662 5 H s
17 2.776187 1 C pz 46 2.234560 2 C pz
75 -1.948190 3 C pz 72 1.677240 3 C s
131 -1.214750 8 H s 141 -0.932385 9 H s
73 0.736104 3 C px 74 -0.652891 3 C py
Vector 29 Occ=0.000000D+00 E= 1.455603D-01
MO Center= 7.9D-01, -1.7D+00, 4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.423489 2 C s 131 7.911682 8 H s
72 -7.677842 3 C s 14 -7.022251 1 C s
44 -6.543367 2 C px 74 4.346292 3 C py
15 -3.948467 1 C px 111 -3.570065 6 H s
68 2.757839 3 C s 101 -2.023748 5 H s
Vector 30 Occ=0.000000D+00 E= 1.610686D-01
MO Center= 9.0D-01, 2.5D-01, 8.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 9.847457 2 C py 121 -9.511146 7 H s
73 -9.450172 3 C px 141 9.300936 9 H s
14 -8.391012 1 C s 43 7.739912 2 C s
72 6.462214 3 C s 131 -6.348275 8 H s
74 -3.788832 3 C py 44 3.244472 2 C px
Vector 31 Occ=0.000000D+00 E= 1.675295D-01
MO Center= -5.4D-01, 1.3D-01, 3.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 54.661695 3 C s 43 -39.585229 2 C s
45 18.318240 2 C py 44 -16.497194 2 C px
74 14.598558 3 C py 14 -13.371080 1 C s
111 -10.823534 6 H s 16 -8.534958 1 C py
131 7.018167 8 H s 15 -4.884643 1 C px
Vector 32 Occ=0.000000D+00 E= 1.881078D-01
MO Center= -1.1D+00, 8.2D-01, -4.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.478075 2 C s 91 3.127179 4 H s
72 -2.689392 3 C s 90 -2.485233 4 H s
101 -2.143800 5 H s 131 2.097289 8 H s
73 1.792794 3 C px 100 1.740019 5 H s
13 -1.722532 1 C pz 141 -1.556182 9 H s
Vector 33 Occ=0.000000D+00 E= 1.974544D-01
MO Center= 8.2D-03, -3.9D-02, 1.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.910656 3 C s 43 -16.814955 2 C s
73 -6.577010 3 C px 14 -5.221883 1 C s
45 4.670651 2 C py 44 -4.442093 2 C px
141 4.099436 9 H s 131 -3.028767 8 H s
74 2.396270 3 C py 120 2.377433 7 H s
Vector 34 Occ=0.000000D+00 E= 2.095314D-01
MO Center= 2.1D-01, -2.7D-01, 3.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 38.941812 1 C s 43 -26.928581 2 C s
44 17.268917 2 C px 15 10.541685 1 C px
74 -5.508250 3 C py 68 4.207418 3 C s
72 -4.154852 3 C s 131 -3.860098 8 H s
130 -3.406274 8 H s 121 -2.233249 7 H s
Vector 35 Occ=0.000000D+00 E= 2.243806D-01
MO Center= 3.2D-01, -1.2D-02, 3.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 64.589130 2 C s 72 -58.266489 3 C s
45 -20.545369 2 C py 14 -16.935439 1 C s
74 -11.150135 3 C py 73 6.555498 3 C px
121 6.268021 7 H s 16 5.912447 1 C py
39 -4.222570 2 C s 15 -3.649949 1 C px
Vector 36 Occ=0.000000D+00 E= 2.599749D-01
MO Center= -7.5D-02, 2.4D-01, -1.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.177314 1 C s 44 14.888274 2 C px
72 -8.929703 3 C s 43 -7.201993 2 C s
121 -6.921709 7 H s 73 -6.589112 3 C px
15 6.429636 1 C px 74 -6.437706 3 C py
141 5.810744 9 H s 131 -5.747484 8 H s
Vector 37 Occ=0.000000D+00 E= 2.910096D-01
MO Center= -1.3D+00, 3.2D-01, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.323671 1 C s 72 -21.018400 3 C s
45 -8.173515 2 C py 10 7.739975 1 C s
73 6.648247 3 C px 100 -5.426561 5 H s
90 -5.185402 4 H s 39 -4.932643 2 C s
44 4.507212 2 C px 110 -4.459838 6 H s
Vector 38 Occ=0.000000D+00 E= 3.515487D-01
MO Center= 3.6D-01, -1.7D-01, 3.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -20.859874 2 C s 14 19.436086 1 C s
72 15.807020 3 C s 45 13.399136 2 C py
73 -13.161138 3 C px 44 12.403988 2 C px
121 -8.772830 7 H s 141 7.202906 9 H s
131 -6.934300 8 H s 10 5.530311 1 C s
Vector 39 Occ=0.000000D+00 E= 3.750237D-01
MO Center= 3.1D-01, -3.2D-01, 2.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.854114 3 C s 68 9.048612 3 C s
39 -7.514971 2 C s 14 5.966311 1 C s
44 5.332006 2 C px 43 4.998456 2 C s
74 -4.580221 3 C py 70 3.970041 3 C py
41 3.934453 2 C py 45 -3.031468 2 C py
Vector 40 Occ=0.000000D+00 E= 4.023160D-01
MO Center= 2.8D-01, -8.9D-02, 3.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.098832 2 C s 68 -6.415934 3 C s
72 -6.341423 3 C s 14 -5.850100 1 C s
45 -4.297080 2 C py 39 -3.077141 2 C s
15 -2.422943 1 C px 64 2.332630 3 C s
44 -2.176044 2 C px 121 2.043354 7 H s
Vector 41 Occ=0.000000D+00 E= 4.310701D-01
MO Center= -8.9D-01, 1.4D-01, -2.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.772009 2 C s 14 -5.401023 1 C s
39 -3.871593 2 C s 10 -2.569296 1 C s
100 2.538362 5 H s 17 -2.423545 1 C pz
73 -2.334724 3 C px 141 2.168763 9 H s
74 -1.925845 3 C py 131 -1.869877 8 H s
Vector 42 Occ=0.000000D+00 E= 4.385000D-01
MO Center= -4.2D-01, 1.2D-01, 1.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.583199 2 C s 14 -10.724588 1 C s
72 -9.659022 3 C s 10 -5.399727 1 C s
74 -4.229563 3 C py 39 -3.593513 2 C s
131 -3.164684 8 H s 141 2.943751 9 H s
90 2.915139 4 H s 130 -2.406923 8 H s
Vector 43 Occ=0.000000D+00 E= 4.549635D-01
MO Center= 7.8D-01, 1.3D-01, 7.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.107176 1 C s 39 -6.282949 2 C s
44 3.822653 2 C px 121 -3.361078 7 H s
120 -3.307322 7 H s 10 2.949004 1 C s
43 2.374155 2 C s 72 2.220849 3 C s
140 -2.142267 9 H s 45 1.997041 2 C py
Vector 44 Occ=0.000000D+00 E= 4.742656D-01
MO Center= -9.1D-01, 2.9D-01, -1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.902466 3 C s 43 -8.641682 2 C s
45 6.981442 2 C py 16 -5.165900 1 C py
111 -4.913653 6 H s 68 4.738191 3 C s
74 4.203918 3 C py 131 3.947036 8 H s
44 -3.788298 2 C px 10 3.440730 1 C s
Vector 45 Occ=0.000000D+00 E= 5.023704D-01
MO Center= -3.7D-01, 2.4D-01, -1.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -6.121733 3 C s 43 5.825881 2 C s
10 -2.059270 1 C s 13 1.753460 1 C pz
45 -1.701936 2 C py 90 1.188834 4 H s
91 -1.028004 4 H s 14 -1.012259 1 C s
46 0.971202 2 C pz 42 -0.962000 2 C pz
Vector 46 Occ=0.000000D+00 E= 5.091244D-01
MO Center= 2.0D-01, -7.7D-02, 1.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -13.686235 2 C s 10 13.176376 1 C s
72 11.936629 3 C s 39 -4.899841 2 C s
14 4.568960 1 C s 6 -4.098093 1 C s
130 -2.736023 8 H s 45 2.449792 2 C py
120 2.316713 7 H s 27 -2.269944 1 C dyy
Vector 47 Occ=0.000000D+00 E= 5.230297D-01
MO Center= 5.5D-01, -1.7D-01, 6.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.964818 3 C s 45 0.945090 2 C py
13 0.757400 1 C pz 14 -0.703957 1 C s
17 -0.622446 1 C pz 90 0.600293 4 H s
84 -0.595393 3 C dxz 72 0.570715 3 C s
101 0.571408 5 H s 120 -0.528136 7 H s
Vector 48 Occ=0.000000D+00 E= 5.358372D-01
MO Center= 2.7D-01, -6.0D-01, 1.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.189083 3 C s 68 -11.476020 3 C s
39 9.722557 2 C s 43 -9.081410 2 C s
10 -5.976880 1 C s 44 -3.843712 2 C px
64 3.629556 3 C s 35 -3.243777 2 C s
14 -3.142313 1 C s 121 2.661991 7 H s
Vector 49 Occ=0.000000D+00 E= 5.522814D-01
MO Center= 7.2D-01, -5.5D-02, 9.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.927915 2 C s 72 -11.242069 3 C s
68 -6.851245 3 C s 10 6.689891 1 C s
14 -4.623677 1 C s 140 3.725261 9 H s
45 -3.262522 2 C py 39 -3.000014 2 C s
74 -2.459957 3 C py 6 -2.230080 1 C s
Vector 50 Occ=0.000000D+00 E= 5.539519D-01
MO Center= -9.9D-02, -1.5D-01, 7.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.279849 1 C pz 101 2.200191 5 H s
100 -2.050650 5 H s 39 1.670991 2 C s
91 -1.619514 4 H s 90 1.511838 4 H s
71 1.353258 3 C pz 68 -1.252717 3 C s
43 -1.124593 2 C s 72 1.053610 3 C s
Vector 51 Occ=0.000000D+00 E= 5.630592D-01
MO Center= -7.7D-01, 6.7D-01, -2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.074229 1 C s 44 8.073011 2 C px
72 -7.176732 3 C s 10 5.756091 1 C s
43 -4.706364 2 C s 39 4.508468 2 C s
15 4.084324 1 C px 68 3.723105 3 C s
74 -3.278667 3 C py 90 -2.836119 4 H s
Vector 52 Occ=0.000000D+00 E= 5.864382D-01
MO Center= -6.1D-01, -5.6D-01, -8.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.379971 2 C s 72 -15.634029 3 C s
10 -10.190106 1 C s 45 -5.849104 2 C py
14 -5.365100 1 C s 68 4.630074 3 C s
110 4.484464 6 H s 39 -3.859580 2 C s
6 2.834617 1 C s 73 2.477675 3 C px
Vector 53 Occ=0.000000D+00 E= 5.948644D-01
MO Center= -9.1D-02, 2.5D-01, 6.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.751480 2 C s 91 2.269996 4 H s
101 -2.220718 5 H s 13 -2.102636 1 C pz
72 -1.691062 3 C s 39 -1.649864 2 C s
42 -1.377166 2 C pz 71 1.311853 3 C pz
46 1.228082 2 C pz 90 -1.229449 4 H s
Vector 54 Occ=0.000000D+00 E= 6.039126D-01
MO Center= -1.9D-01, 1.6D-01, -1.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.766373 2 C s 72 -19.340947 3 C s
39 -15.492811 2 C s 10 11.097704 1 C s
45 -6.115639 2 C py 14 -4.087041 1 C s
35 3.804897 2 C s 68 3.676906 3 C s
11 3.412125 1 C px 15 -3.420338 1 C px
Vector 55 Occ=0.000000D+00 E= 6.388658D-01
MO Center= 3.8D-01, 8.4D-02, 1.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.314464 1 C s 13 2.038849 1 C pz
100 -1.746505 5 H s 39 -1.662708 2 C s
72 -1.662640 3 C s 43 1.641447 2 C s
42 -1.084810 2 C pz 14 0.889859 1 C s
90 0.611599 4 H s 40 0.606412 2 C px
Vector 56 Occ=0.000000D+00 E= 6.675247D-01
MO Center= 5.0D-01, -1.1D-01, 4.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.249666 1 C s 43 1.217809 2 C s
13 -1.163609 1 C pz 42 1.168320 2 C pz
39 -1.020869 2 C s 14 -0.917529 1 C s
28 -0.670602 1 C dyz 89 -0.635745 4 H s
46 -0.587996 2 C pz 127 -0.542756 7 H pz
Vector 57 Occ=0.000000D+00 E= 6.887352D-01
MO Center= 8.2D-01, -2.4D-01, 9.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.684195 1 C s 43 -16.393722 2 C s
44 11.252548 2 C px 73 -9.086013 3 C px
45 8.773665 2 C py 72 8.212931 3 C s
120 -6.516051 7 H s 121 -5.902854 7 H s
130 -5.815786 8 H s 131 -4.551960 8 H s
Vector 58 Occ=0.000000D+00 E= 7.030575D-01
MO Center= -8.6D-01, 2.4D-01, -8.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.940666 1 C s 10 -9.650325 1 C s
72 -8.720792 3 C s 43 -7.557539 2 C s
44 5.092271 2 C px 15 4.523851 1 C px
40 -4.506967 2 C px 45 -4.016855 2 C py
11 -3.975292 1 C px 73 3.712488 3 C px
Vector 59 Occ=0.000000D+00 E= 7.215887D-01
MO Center= 7.1D-01, -2.0D-01, 7.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -24.496525 3 C s 43 22.461973 2 C s
39 -15.537441 2 C s 68 15.422222 3 C s
45 -7.504444 2 C py 74 -6.831755 3 C py
41 6.785938 2 C py 70 6.585552 3 C py
44 5.850406 2 C px 40 -5.258787 2 C px
Vector 60 Occ=0.000000D+00 E= 7.793997D-01
MO Center= -1.7D-01, 3.9D-01, -8.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.705879 1 C s 72 -5.036351 3 C s
41 4.178066 2 C py 68 3.373204 3 C s
43 -3.302172 2 C s 45 -3.290906 2 C py
119 -2.480224 7 H s 12 -2.108805 1 C py
121 2.076149 7 H s 44 1.763045 2 C px
Vector 61 Occ=0.000000D+00 E= 7.966208D-01
MO Center= 2.4D-01, -2.4D-01, -1.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.531314 2 C s 10 -5.178524 1 C s
43 -4.174541 2 C s 69 4.143000 3 C px
40 -4.027647 2 C px 72 3.328638 3 C s
68 -3.120391 3 C s 41 -3.029824 2 C py
73 -2.918553 3 C px 44 2.326969 2 C px
Vector 62 Occ=0.000000D+00 E= 8.597605D-01
MO Center= -1.4D+00, 3.5D-01, -1.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -0.801875 3 C px 40 0.742279 2 C px
117 -0.700064 6 H pz 106 -0.665287 5 H py
41 0.660269 2 C py 96 0.644918 4 H py
10 0.620819 1 C s 72 -0.570018 3 C s
14 0.519085 1 C s 42 0.464844 2 C pz
Vector 63 Occ=0.000000D+00 E= 9.132367D-01
MO Center= 1.0D+00, -9.3D-01, 1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.154954 1 C s 69 3.651234 3 C px
40 -3.613612 2 C px 43 -3.439719 2 C s
44 2.884438 2 C px 70 2.109812 3 C py
39 2.031568 2 C s 72 -1.935485 3 C s
139 -1.782093 9 H s 11 -1.525845 1 C px
Vector 64 Occ=0.000000D+00 E= 9.291221D-01
MO Center= 1.2D-01, 1.0D-01, 7.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.330130 2 C pz 68 -1.206117 3 C s
71 -1.084505 3 C pz 10 1.012893 1 C s
86 -0.870481 3 C dyz 40 0.859882 2 C px
147 0.831621 9 H pz 72 0.674427 3 C s
89 -0.634630 4 H s 14 -0.618523 1 C s
Vector 65 Occ=0.000000D+00 E= 9.388398D-01
MO Center= 3.2D-01, -6.7D-02, 3.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.936836 1 C s 72 6.152476 3 C s
39 -5.935108 2 C s 40 5.725471 2 C px
11 3.153540 1 C px 45 3.122766 2 C py
120 -1.862892 7 H s 14 -1.847504 1 C s
69 -1.644674 3 C px 43 -1.456909 2 C s
Vector 66 Occ=0.000000D+00 E= 1.002631D+00
MO Center= 2.8D-01, -3.4D-01, 7.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.386891 1 C dyz 89 1.037855 4 H s
137 -0.905301 8 H pz 71 0.850284 3 C pz
99 -0.844425 5 H s 26 -0.779417 1 C dxz
86 -0.781323 3 C dyz 14 0.738892 1 C s
13 0.710966 1 C pz 147 -0.711500 9 H pz
Vector 67 Occ=0.000000D+00 E= 1.009764D+00
MO Center= 4.5D-01, 1.3D-01, 3.3D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.669116 2 C pz 10 1.307863 1 C s
71 -1.226481 3 C pz 39 -1.198975 2 C s
127 -1.179823 7 H pz 137 0.858849 8 H pz
13 -0.748705 1 C pz 84 0.606463 3 C dxz
26 -0.582790 1 C dxz 90 -0.458783 4 H s
Vector 68 Occ=0.000000D+00 E= 1.049888D+00
MO Center= 4.8D-03, -1.2D-02, -2.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.914744 2 C s 10 -7.616438 1 C s
41 -4.501526 2 C py 35 -3.794809 2 C s
43 -3.548539 2 C s 72 2.881184 3 C s
6 2.551844 1 C s 58 -2.438040 2 C dzz
68 -2.190870 3 C s 27 2.051713 1 C dyy
Vector 69 Occ=0.000000D+00 E= 1.094412D+00
MO Center= -8.0D-01, 4.1D-02, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.035574 2 C s 72 -6.203719 3 C s
14 -4.723769 1 C s 45 -3.754947 2 C py
12 -3.303654 1 C py 68 -2.822893 3 C s
39 -2.705566 2 C s 16 2.392715 1 C py
111 2.144021 6 H s 109 -2.032726 6 H s
Vector 70 Occ=0.000000D+00 E= 1.103936D+00
MO Center= -2.2D-01, -1.5D-01, -3.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.437389 1 C pz 43 -1.938313 2 C s
99 -1.744482 5 H s 89 1.687621 4 H s
28 1.575945 1 C dyz 39 1.537957 2 C s
86 1.346183 3 C dyz 84 -1.324895 3 C dxz
42 -1.312130 2 C pz 72 1.297435 3 C s
Vector 71 Occ=0.000000D+00 E= 1.135842D+00
MO Center= 5.0D-02, -2.3D-01, 2.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.216964 1 C s 43 -5.674073 2 C s
68 3.977298 3 C s 40 -3.664611 2 C px
70 3.623796 3 C py 41 2.896611 2 C py
44 2.770726 2 C px 35 -2.339326 2 C s
12 -2.259399 1 C py 15 1.832022 1 C px
Vector 72 Occ=0.000000D+00 E= 1.157898D+00
MO Center= -4.2D-01, -3.6D-02, -1.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.778680 1 C pz 43 2.315331 2 C s
72 -1.790336 3 C s 84 1.392538 3 C dxz
14 -1.239794 1 C s 26 1.106035 1 C dxz
12 1.053707 1 C py 55 1.005513 2 C dxz
99 -0.952279 5 H s 42 -0.884979 2 C pz
Vector 73 Occ=0.000000D+00 E= 1.174554D+00
MO Center= -8.9D-01, 2.3D-01, -6.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.825100 2 C s 72 -5.240396 3 C s
10 -5.016884 1 C s 11 -3.978636 1 C px
35 2.740038 2 C s 56 2.396718 2 C dyy
64 -2.338343 3 C s 14 -1.970020 1 C s
41 -1.902530 2 C py 53 1.774020 2 C dxx
Vector 74 Occ=0.000000D+00 E= 1.195677D+00
MO Center= -2.8D-01, 1.2D-01, 2.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.596460 3 C s 10 4.388345 1 C s
39 -2.967893 2 C s 12 -2.729424 1 C py
64 -2.312261 3 C s 82 -2.088814 3 C dxx
45 1.955991 2 C py 120 -1.797365 7 H s
14 1.542174 1 C s 6 -1.524133 1 C s
Vector 75 Occ=0.000000D+00 E= 1.234547D+00
MO Center= -7.7D-02, 7.7D-02, 1.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.827436 3 C s 39 -3.331238 2 C s
64 -2.876843 3 C s 69 -2.096163 3 C px
85 -2.034450 3 C dyy 41 1.863601 2 C py
82 -1.817971 3 C dxx 87 -1.698757 3 C dzz
86 -1.683893 3 C dyz 99 -1.456911 5 H s
Vector 76 Occ=0.000000D+00 E= 1.254857D+00
MO Center= 1.2D-01, 5.7D-02, -1.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.055508 3 C s 64 -3.168613 3 C s
39 -2.644924 2 C s 69 -2.442915 3 C px
10 -2.230287 1 C s 87 -2.196194 3 C dzz
85 -2.154582 3 C dyy 41 2.065823 2 C py
82 -2.011349 3 C dxx 72 -1.804842 3 C s
Vector 77 Occ=0.000000D+00 E= 1.296946D+00
MO Center= 2.9D-01, -1.1D-01, 4.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.408457 3 C s 72 -7.974299 3 C s
10 -7.298565 1 C s 43 6.221112 2 C s
39 -4.989791 2 C s 40 -4.116659 2 C px
11 -3.493075 1 C px 70 3.346040 3 C py
41 2.712829 2 C py 45 -2.328278 2 C py
Vector 78 Occ=0.000000D+00 E= 1.302943D+00
MO Center= -3.3D-01, 7.6D-01, -8.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.533808 1 C s 40 7.004662 2 C px
72 6.104795 3 C s 68 -5.766500 3 C s
43 -4.184332 2 C s 41 -1.976129 2 C py
70 -1.928392 3 C py 11 1.911306 1 C px
44 -1.885082 2 C px 39 -1.753192 2 C s
Vector 79 Occ=0.000000D+00 E= 1.383063D+00
MO Center= -3.5D-02, 3.5D-02, 8.8D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 20.494620 2 C s 43 -17.799320 2 C s
72 13.796025 3 C s 68 -8.782462 3 C s
41 -4.484266 2 C py 35 -4.045425 2 C s
58 -3.697593 2 C dzz 45 3.359034 2 C py
56 -2.983588 2 C dyy 74 2.942100 3 C py
Vector 80 Occ=0.000000D+00 E= 1.390533D+00
MO Center= -4.7D-01, 4.8D-01, -1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.408813 1 C pz 57 1.939056 2 C dyz
90 1.743964 4 H s 84 -1.660352 3 C dxz
100 -1.657045 5 H s 89 1.383936 4 H s
99 -1.366819 5 H s 9 1.282370 1 C pz
55 0.980544 2 C dxz 91 -0.965736 4 H s
Vector 81 Occ=0.000000D+00 E= 1.413392D+00
MO Center= -4.1D-01, 1.5D-01, 4.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.196581 3 C s 43 -5.273633 2 C s
10 -3.175687 1 C s 44 -2.902424 2 C px
109 -2.825410 6 H s 27 2.669156 1 C dyy
74 2.488629 3 C py 6 2.356741 1 C s
12 -2.212470 1 C py 24 2.122107 1 C dxx
Vector 82 Occ=0.000000D+00 E= 1.426620D+00
MO Center= 3.5D-01, 1.0D-01, 4.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.309316 3 C s 72 -4.291416 3 C s
43 3.662104 2 C s 70 3.635412 3 C py
41 3.326145 2 C py 10 -2.605085 1 C s
83 -2.276865 3 C dxy 129 2.160671 8 H s
39 -2.020337 2 C s 40 -1.812865 2 C px
Vector 83 Occ=0.000000D+00 E= 1.440934D+00
MO Center= -8.0D-01, 1.2D-01, -1.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 4.343785 1 C dyz 99 -2.501599 5 H s
89 2.315749 4 H s 57 -2.231870 2 C dyz
13 1.971191 1 C pz 68 -1.675836 3 C s
55 1.463463 2 C dxz 10 -1.256477 1 C s
86 -1.235730 3 C dyz 41 -1.210452 2 C py
Vector 84 Occ=0.000000D+00 E= 1.449314D+00
MO Center= -4.8D-01, -2.5D-01, -3.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.885930 1 C s 39 -7.891927 2 C s
72 -5.520710 3 C s 43 5.006553 2 C s
29 -4.841160 1 C dzz 68 4.544020 3 C s
6 -4.337282 1 C s 24 -3.569525 1 C dxx
89 2.490608 4 H s 44 2.361158 2 C px
Vector 85 Occ=0.000000D+00 E= 1.477592D+00
MO Center= 5.2D-01, -4.1D-01, 1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.296110 3 C s 10 8.707066 1 C s
72 -6.908012 3 C s 39 -6.040719 2 C s
85 -4.591261 3 C dyy 64 -3.936797 3 C s
35 3.529281 2 C s 6 -3.384987 1 C s
27 -3.030413 1 C dyy 82 -2.915032 3 C dxx
Vector 86 Occ=0.000000D+00 E= 1.512061D+00
MO Center= 6.7D-01, -1.1D+00, 1.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.912033 1 C s 68 7.091354 3 C s
43 -5.316671 2 C s 44 5.181675 2 C px
39 -4.286544 2 C s 130 -3.559496 8 H s
10 2.803721 1 C s 129 -2.660272 8 H s
73 -2.566449 3 C px 121 -2.412201 7 H s
Vector 87 Occ=0.000000D+00 E= 1.520275D+00
MO Center= -2.1D-01, 3.3D-01, -1.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.010675 1 C dxz 99 2.783973 5 H s
14 -2.721656 1 C s 43 2.568690 2 C s
39 -2.502850 2 C s 55 2.451491 2 C dxz
89 -2.130142 4 H s 44 -2.031386 2 C px
13 -1.752160 1 C pz 73 1.722258 3 C px
Vector 88 Occ=0.000000D+00 E= 1.532254D+00
MO Center= 7.7D-01, 3.0D-01, 1.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.274637 2 C s 39 -8.912991 2 C s
14 -8.397887 1 C s 72 -5.946339 3 C s
45 -5.531627 2 C py 73 5.157334 3 C px
44 -5.125689 2 C px 120 4.533487 7 H s
121 3.257564 7 H s 140 -2.835116 9 H s
Vector 89 Occ=0.000000D+00 E= 1.557707D+00
MO Center= -5.5D-01, -7.4D-02, -5.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.952952 1 C s 43 -8.213088 2 C s
10 8.101748 1 C s 72 3.814688 3 C s
110 -2.888374 6 H s 39 2.598374 2 C s
129 2.544258 8 H s 139 -2.511845 9 H s
24 -2.309143 1 C dxx 44 2.177509 2 C px
Vector 90 Occ=0.000000D+00 E= 1.597950D+00
MO Center= -8.8D-01, 1.6D-01, -9.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.367773 1 C s 72 -7.712205 3 C s
6 6.154162 1 C s 27 4.162398 1 C dyy
10 -3.488513 1 C s 29 3.495073 1 C dzz
89 -3.372842 4 H s 99 -3.008230 5 H s
45 -2.928870 2 C py 11 -2.895462 1 C px
Vector 91 Occ=0.000000D+00 E= 1.723267D+00
MO Center= -2.5D-01, 5.0D-01, -4.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.255006 1 C s 54 5.179947 2 C dxy
43 -5.100843 2 C s 25 4.518566 1 C dxy
10 -3.992047 1 C s 39 3.975231 2 C s
109 -3.515910 6 H s 6 2.971498 1 C s
56 -2.971029 2 C dyy 64 2.813299 3 C s
Vector 92 Occ=0.000000D+00 E= 1.859760D+00
MO Center= 1.8D-01, 3.7D-02, 2.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 7.683459 7 H s 56 -6.943434 2 C dyy
82 6.450011 3 C dxx 10 -6.309173 1 C s
139 -6.284062 9 H s 54 -5.631857 2 C dxy
72 -3.835661 3 C s 35 -3.785424 2 C s
43 3.615045 2 C s 64 2.650635 3 C s
Vector 93 Occ=0.000000D+00 E= 1.996914D+00
MO Center= 3.9D-01, -2.5D-02, 4.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -6.615469 2 C dxx 64 6.631877 3 C s
14 6.568131 1 C s 129 -6.331327 8 H s
6 6.141326 1 C s 10 -5.949299 1 C s
85 5.914394 3 C dyy 43 -5.675717 2 C s
82 5.562397 3 C dxx 35 -4.870753 2 C s
Vector 94 Occ=0.000000D+00 E= 2.573153D+00
MO Center= -9.1D-01, 4.2D-01, -1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.563544 4 H s 99 -2.223623 5 H s
43 -1.713256 2 C s 13 1.546785 1 C pz
72 1.520018 3 C s 17 -1.079329 1 C pz
88 -1.011723 4 H s 98 0.936454 5 H s
101 0.841164 5 H s 91 -0.791034 4 H s
Vector 95 Occ=0.000000D+00 E= 2.682536D+00
MO Center= -1.0D+00, -1.7D-01, -1.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.684604 2 C s 109 3.717585 6 H s
68 -3.600332 3 C s 10 -2.977733 1 C s
139 -2.846316 9 H s 12 2.380554 1 C py
82 2.378304 3 C dxx 35 -2.113619 2 C s
41 -2.072981 2 C py 64 2.064037 3 C s
Vector 96 Occ=0.000000D+00 E= 2.741247D+00
MO Center= 5.5D-01, 4.6D-02, 6.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 5.173621 7 H s 129 -3.350970 8 H s
39 3.051531 2 C s 35 -2.785725 2 C s
56 -2.624837 2 C dyy 68 -2.221563 3 C s
72 2.105627 3 C s 64 2.065818 3 C s
41 -1.999779 2 C py 6 1.862441 1 C s
Vector 97 Occ=0.000000D+00 E= 2.756823D+00
MO Center= 3.0D-01, 1.0D-01, 6.7D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.639740 4 H s 99 -1.227532 5 H s
38 1.099537 2 C pz 67 0.942987 3 C pz
13 0.893888 1 C pz 34 -0.897305 2 C pz
26 -0.810663 1 C dxz 63 -0.767423 3 C pz
42 -0.668944 2 C pz 119 -0.666605 7 H s
Vector 98 Occ=0.000000D+00 E= 2.807906D+00
MO Center= 4.8D-01, -2.5D-01, 1.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.468881 3 C s 139 3.535098 9 H s
14 -3.319784 1 C s 129 3.241999 8 H s
43 -2.822690 2 C s 68 -2.455991 3 C s
45 2.207650 2 C py 99 -2.193714 5 H s
89 -2.057726 4 H s 41 -1.877077 2 C py
Vector 99 Occ=0.000000D+00 E= 2.892042D+00
MO Center= 7.2D-01, -3.3D-01, 8.9D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.279681 2 C pz 67 -1.256975 3 C pz
63 0.891512 3 C pz 34 -0.856466 2 C pz
86 -0.729536 3 C dyz 84 0.543727 3 C dxz
57 -0.535299 2 C dyz 26 -0.523338 1 C dxz
80 0.395635 3 C dyz 72 0.375844 3 C s
Vector 100 Occ=0.000000D+00 E= 2.938976D+00
MO Center= 6.2D-01, -3.9D-01, 9.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.930984 9 H s 69 -2.930881 3 C px
6 -2.710793 1 C s 109 2.604865 6 H s
39 -2.453580 2 C s 53 2.125336 2 C dxx
35 2.019911 2 C s 64 -1.910203 3 C s
119 -1.894053 7 H s 99 1.841756 5 H s
Vector 101 Occ=0.000000D+00 E= 3.047099D+00
MO Center= -3.1D-01, 8.8D-02, -4.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.192848 1 C s 43 -4.695919 2 C s
129 3.862183 8 H s 64 -3.749860 3 C s
89 3.419690 4 H s 6 -3.344841 1 C s
99 3.285832 5 H s 85 -2.963305 3 C dyy
109 2.763264 6 H s 82 -2.563207 3 C dxx
Vector 102 Occ=0.000000D+00 E= 3.110681D+00
MO Center= -2.0D-01, 2.1D-01, -5.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.889319 4 H s 99 -1.502279 5 H s
13 1.331853 1 C pz 28 0.833255 1 C dyz
51 -0.814753 2 C dyz 78 -0.816243 3 C dxz
9 0.681033 1 C pz 22 -0.605227 1 C dyz
57 0.599252 2 C dyz 88 -0.551758 4 H s
Vector 103 Occ=0.000000D+00 E= 3.152068D+00
MO Center= -4.6D-02, -9.2D-02, 2.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.301670 1 C s 99 -2.228825 5 H s
119 -1.348670 7 H s 53 1.107383 2 C dxx
35 1.099995 2 C s 40 1.052333 2 C px
12 1.030681 1 C py 109 0.974314 6 H s
26 -0.898957 1 C dxz 39 -0.890101 2 C s
Vector 104 Occ=0.000000D+00 E= 3.154225D+00
MO Center= 4.2D-01, -2.9D-01, 8.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.119311 1 C s 89 -1.302369 4 H s
119 -1.291388 7 H s 40 1.114750 2 C px
53 1.035557 2 C dxx 35 0.993363 2 C s
80 0.985999 3 C dyz 70 -0.875247 3 C py
39 -0.796825 2 C s 14 -0.705077 1 C s
Vector 105 Occ=0.000000D+00 E= 3.169705D+00
MO Center= 4.1D-01, -2.5D-01, 5.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.311596 3 C s 68 -2.208908 3 C s
43 2.170627 2 C s 82 1.923056 3 C dxx
139 -1.873205 9 H s 54 1.608835 2 C dxy
72 -1.432522 3 C s 39 -1.357990 2 C s
83 1.221467 3 C dxy 109 -1.116834 6 H s
Vector 106 Occ=0.000000D+00 E= 3.209375D+00
MO Center= -6.9D-02, 1.4D-01, 3.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.924766 1 C s 40 2.969799 2 C px
119 -2.299684 7 H s 41 1.960750 2 C py
109 -1.639063 6 H s 69 -1.479899 3 C px
70 -1.456051 3 C py 89 -1.436657 4 H s
11 1.241771 1 C px 14 -1.230079 1 C s
Vector 107 Occ=0.000000D+00 E= 3.222005D+00
MO Center= -3.3D-01, 1.3D-01, -9.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.650627 1 C s 40 1.545263 2 C px
119 -1.047432 7 H s 109 -1.038971 6 H s
28 0.959049 1 C dyz 26 -0.931600 1 C dxz
41 0.853076 2 C py 14 -0.814260 1 C s
70 -0.798134 3 C py 99 -0.739198 5 H s
Vector 108 Occ=0.000000D+00 E= 3.239413D+00
MO Center= -2.3D-01, -6.6D-02, -1.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.551861 3 C s 43 -2.769556 2 C s
41 2.106786 2 C py 25 -1.932995 1 C dxy
72 1.775938 3 C s 14 1.763005 1 C s
69 -1.748192 3 C px 109 1.546801 6 H s
39 -1.465538 2 C s 83 -1.435741 3 C dxy
Vector 109 Occ=0.000000D+00 E= 3.390119D+00
MO Center= 4.3D-01, -2.3D-01, 5.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.006268 1 C s 40 4.927903 2 C px
72 4.588937 3 C s 39 -3.061679 2 C s
11 2.727794 1 C px 43 -2.698074 2 C s
45 2.358425 2 C py 68 -2.177765 3 C s
70 -1.781210 3 C py 119 -1.782587 7 H s
Vector 110 Occ=0.000000D+00 E= 3.410853D+00
MO Center= -1.5D-01, 2.6D-01, -3.3D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.052199 2 C dyz 72 -1.031905 3 C s
9 1.014317 1 C pz 49 -1.018101 2 C dxz
26 -0.989977 1 C dxz 10 -0.943179 1 C s
43 0.932994 2 C s 55 0.793716 2 C dxz
28 -0.763818 1 C dyz 51 -0.724073 2 C dyz
Vector 111 Occ=0.000000D+00 E= 3.441369D+00
MO Center= 5.5D-02, 1.3D-01, -2.2D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.073461 3 C s 68 -4.063693 3 C s
43 -3.697845 2 C s 44 -2.616752 2 C px
89 2.582406 4 H s 41 -2.345797 2 C py
99 2.340244 5 H s 6 -2.318813 1 C s
39 2.140803 2 C s 74 1.941883 3 C py
Vector 112 Occ=0.000000D+00 E= 3.481175D+00
MO Center= 1.2D-01, -2.4D-01, 2.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.044701 9 H s 64 -1.866136 3 C s
65 -1.853353 3 C px 82 -1.770062 3 C dxx
145 -1.639255 9 H px 25 1.527006 1 C dxy
41 -1.283736 2 C py 14 -1.276189 1 C s
39 1.256465 2 C s 10 -0.879990 1 C s
Vector 113 Occ=0.000000D+00 E= 3.525470D+00
MO Center= -3.4D-01, 2.1D-01, -7.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.634917 1 C dxz 55 1.493071 2 C dxz
13 1.436712 1 C pz 28 1.405845 1 C dyz
89 1.054525 4 H s 42 -1.046138 2 C pz
20 -0.997666 1 C dxz 22 -0.917892 1 C dyz
129 -0.871253 8 H s 109 0.806271 6 H s
Vector 114 Occ=0.000000D+00 E= 3.537904D+00
MO Center= -1.7D-01, 2.8D-02, 9.4D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.278837 6 H s 129 -3.257620 8 H s
64 3.082815 3 C s 85 2.207529 3 C dyy
139 -2.038953 9 H s 8 1.961770 1 C py
68 -1.881238 3 C s 82 1.722722 3 C dxx
12 1.709889 1 C py 6 -1.613655 1 C s
Vector 115 Occ=0.000000D+00 E= 3.586590D+00
MO Center= -1.0D+00, 3.4D-01, -1.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -3.448387 5 H s 9 3.299827 1 C pz
89 3.152579 4 H s 28 2.794468 1 C dyz
13 2.488379 1 C pz 5 -1.288458 1 C pz
26 -1.238501 1 C dxz 107 1.076962 5 H pz
97 1.057976 4 H pz 105 -0.888650 5 H px
Vector 116 Occ=0.000000D+00 E= 3.603089D+00
MO Center= 5.1D-02, 4.3D-03, -1.3D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.037750 2 C s 43 -2.684974 2 C s
119 -2.364228 7 H s 53 2.185009 2 C dxx
11 -1.990240 1 C px 35 1.871911 2 C s
66 -1.834500 3 C py 14 1.630465 1 C s
109 -1.633940 6 H s 70 -1.466404 3 C py
Vector 117 Occ=0.000000D+00 E= 3.665463D+00
MO Center= -6.5D-02, -1.6D-02, 8.9D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.297055 2 C s 43 -4.190702 2 C s
64 -4.098122 3 C s 129 3.979650 8 H s
85 -3.401335 3 C dyy 53 2.869143 2 C dxx
139 2.825090 9 H s 82 -2.751730 3 C dxx
14 2.622976 1 C s 109 2.330878 6 H s
Vector 118 Occ=0.000000D+00 E= 3.671634D+00
MO Center= 3.8D-01, -7.6D-02, 2.7D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.114557 2 C s 43 -1.852199 2 C s
64 -1.549837 3 C s 129 1.387743 8 H s
109 1.322760 6 H s 53 1.216479 2 C dxx
85 -1.161717 3 C dyy 86 1.078562 3 C dyz
139 1.077690 9 H s 57 1.051018 2 C dyz
Vector 119 Occ=0.000000D+00 E= 3.745201D+00
MO Center= 1.3D-01, 8.8D-02, -1.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.832251 2 C dxy 83 -3.271508 3 C dxy
72 -2.661620 3 C s 14 2.358848 1 C s
37 2.348670 2 C py 119 -2.285491 7 H s
66 2.110634 3 C py 129 1.954147 8 H s
25 1.878970 1 C dxy 68 1.682055 3 C s
Vector 120 Occ=0.000000D+00 E= 3.794307D+00
MO Center= -8.7D-01, 1.8D-01, -1.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.763556 1 C s 139 1.763587 9 H s
44 1.582003 2 C px 83 -1.473206 3 C dxy
129 1.454500 8 H s 68 1.333527 3 C s
40 -1.236420 2 C px 41 1.207940 2 C py
6 -1.157438 1 C s 65 -1.131190 3 C px
Vector 121 Occ=0.000000D+00 E= 3.813733D+00
MO Center= -4.4D-01, 2.1D-02, 3.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.254571 8 H s 56 2.056993 2 C dyy
119 -1.874909 7 H s 6 1.789096 1 C s
44 -1.749877 2 C px 29 1.715359 1 C dzz
14 -1.685591 1 C s 40 1.674958 2 C px
83 1.624492 3 C dxy 139 -1.545935 9 H s
Vector 122 Occ=0.000000D+00 E= 3.826254D+00
MO Center= 3.4D-01, -2.7D-01, 3.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.499409 7 H s 139 -4.471868 9 H s
82 4.090835 3 C dxx 54 -3.373540 2 C dxy
56 -3.222520 2 C dyy 65 2.271820 3 C px
37 -1.773123 2 C py 35 -1.762106 2 C s
68 -1.727248 3 C s 64 1.573677 3 C s
Vector 123 Occ=0.000000D+00 E= 3.934404D+00
MO Center= 8.7D-01, -4.2D-02, 1.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.696253 7 H pz 144 0.666714 9 H pz
55 0.646920 2 C dxz 127 -0.564297 7 H pz
134 0.554674 8 H pz 49 -0.496503 2 C dxz
86 -0.486073 3 C dyz 137 -0.486037 8 H pz
147 -0.469363 9 H pz 43 -0.409336 2 C s
Vector 124 Occ=0.000000D+00 E= 3.945849D+00
MO Center= -9.5D-01, 2.3D-01, -2.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.914221 1 C dxz 99 0.717571 5 H s
9 -0.672271 1 C pz 102 0.647765 5 H px
92 -0.639892 4 H px 107 -0.581899 5 H pz
20 -0.578816 1 C dxz 134 0.564457 8 H pz
68 -0.492445 3 C s 95 0.484593 4 H px
Vector 125 Occ=0.000000D+00 E= 3.993317D+00
MO Center= 1.3D+00, -5.6D-01, 1.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.224045 2 C s 84 -0.876591 3 C dxz
78 0.792760 3 C dxz 144 -0.773943 9 H pz
147 0.697216 9 H pz 72 -0.670510 3 C s
10 -0.666641 1 C s 14 -0.627442 1 C s
56 0.620629 2 C dyy 53 -0.496287 2 C dxx
Vector 126 Occ=0.000000D+00 E= 3.995543D+00
MO Center= 8.2D-01, -4.4D-01, 1.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.341760 2 C s 14 -1.719370 1 C s
10 -1.088391 1 C s 72 -0.896220 3 C s
56 0.826599 2 C dyy 53 -0.795102 2 C dxx
12 0.726199 1 C py 143 -0.711147 9 H py
110 0.677069 6 H s 129 -0.626507 8 H s
Vector 127 Occ=0.000000D+00 E= 4.009905D+00
MO Center= -5.3D-01, 2.7D-01, -1.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.771821 3 C s 43 -2.384168 2 C s
45 1.935503 2 C py 68 -1.812343 3 C s
40 1.528683 2 C px 39 1.514933 2 C s
10 1.452782 1 C s 54 -1.443717 2 C dxy
73 -1.174066 3 C px 82 1.072620 3 C dxx
Vector 128 Occ=0.000000D+00 E= 4.019207D+00
MO Center= 2.4D-01, 4.3D-02, -1.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.947611 3 C s 43 -1.692905 2 C s
45 0.953315 2 C py 10 0.811112 1 C s
57 -0.801421 2 C dyz 54 -0.759581 2 C dxy
40 0.754178 2 C px 134 0.673195 8 H pz
124 -0.667674 7 H pz 56 -0.634232 2 C dyy
Vector 129 Occ=0.000000D+00 E= 4.055027D+00
MO Center= -4.9D-01, 1.8D-01, -7.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.307283 1 C s 39 -3.076688 2 C s
72 -2.991597 3 C s 68 1.515202 3 C s
129 -1.502923 8 H s 36 -1.311623 2 C px
119 1.298625 7 H s 109 -1.279182 6 H s
44 1.218532 2 C px 7 -1.179543 1 C px
Vector 130 Occ=0.000000D+00 E= 4.114942D+00
MO Center= -1.3D+00, 5.6D-02, -2.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -0.942224 1 C dyz 114 0.922574 6 H pz
13 0.911971 1 C pz 117 -0.902164 6 H pz
22 0.618738 1 C dyz 9 -0.579846 1 C pz
20 0.546085 1 C dxz 26 -0.514402 1 C dxz
93 0.486015 4 H py 42 -0.427866 2 C pz
Vector 131 Occ=0.000000D+00 E= 4.132149D+00
MO Center= -1.3D+00, 7.6D-01, -4.5D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.267405 2 C s 12 1.207953 1 C py
72 -1.036040 3 C s 119 1.014137 7 H s
10 -0.926016 1 C s 54 -0.915335 2 C dxy
27 0.860129 1 C dyy 41 -0.822384 2 C py
106 -0.760580 5 H py 103 0.742663 5 H py
Vector 132 Occ=0.000000D+00 E= 4.152802D+00
MO Center= -3.0D-01, -1.2D-01, -5.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.558540 2 C s 119 3.406819 7 H s
43 -3.153089 2 C s 10 -2.955657 1 C s
56 -2.894714 2 C dyy 14 2.813348 1 C s
35 -2.480253 2 C s 82 1.984895 3 C dxx
54 -1.854898 2 C dxy 64 1.855998 3 C s
Vector 133 Occ=0.000000D+00 E= 4.201610D+00
MO Center= 5.2D-01, -5.1D-01, 8.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.698328 3 C s 39 -3.373622 2 C s
72 -3.113081 3 C s 43 2.886329 2 C s
64 -1.916421 3 C s 70 1.833364 3 C py
10 -1.708583 1 C s 40 -1.587977 2 C px
35 1.534545 2 C s 56 1.535765 2 C dyy
Vector 134 Occ=0.000000D+00 E= 4.269172D+00
MO Center= -3.4D-01, 6.8D-01, -7.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.744543 3 C s 39 -3.218054 2 C s
41 2.361427 2 C py 14 1.899372 1 C s
72 -1.902964 3 C s 53 1.877335 2 C dxx
85 -1.608369 3 C dyy 54 -1.270080 2 C dxy
129 1.216863 8 H s 10 1.164437 1 C s
Vector 135 Occ=0.000000D+00 E= 4.441788D+00
MO Center= 3.1D-03, 4.8D-02, 3.4D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.612782 1 C s 39 3.178324 2 C s
139 2.768241 9 H s 43 -2.494918 2 C s
68 -2.293113 3 C s 119 -2.180705 7 H s
82 -2.102286 3 C dxx 129 1.809348 8 H s
54 1.352914 2 C dxy 64 -1.316866 3 C s
Vector 136 Occ=0.000000D+00 E= 4.642584D+00
MO Center= 7.3D-01, -3.4D-01, 9.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.366228 1 C s 43 -3.799734 2 C s
129 -2.442634 8 H s 53 -2.009447 2 C dxx
85 2.016099 3 C dyy 44 1.931200 2 C px
35 -1.914955 2 C s 68 1.914820 3 C s
139 -1.863828 9 H s 6 1.709797 1 C s
Vector 137 Occ=0.000000D+00 E= 4.912600D+00
MO Center= 6.1D-02, 3.6D-01, -5.4D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.228285 1 C s 53 -2.170858 2 C dxx
10 -1.907844 1 C s 139 -1.902799 9 H s
24 1.735627 1 C dxx 7 1.667673 1 C px
36 1.529672 2 C px 82 1.420263 3 C dxx
64 1.405015 3 C s 29 1.365228 1 C dzz
Vector 138 Occ=0.000000D+00 E= 5.051440D+00
MO Center= -1.4D+00, 7.0D-01, -1.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.405875 1 C pz 22 1.213848 1 C dyz
20 -0.942968 1 C dxz 89 0.869219 4 H s
99 -0.862657 5 H s 94 0.744536 4 H pz
43 -0.728703 2 C s 104 0.691910 5 H pz
72 0.670289 3 C s 90 -0.551868 4 H s
Vector 139 Occ=0.000000D+00 E= 5.062985D+00
MO Center= 3.5D-01, -7.3D-01, 9.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.857077 2 C px 14 1.807773 1 C s
73 -1.241841 3 C px 66 1.196523 3 C py
130 -1.120890 8 H s 74 -1.021359 3 C py
140 0.941242 9 H s 77 -0.828858 3 C dxy
133 0.785825 8 H py 129 0.779636 8 H s
Vector 140 Occ=0.000000D+00 E= 5.182004D+00
MO Center= 3.9D-01, -7.8D-02, 3.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.982491 2 C s 54 -2.740326 2 C dxy
37 -2.619710 2 C py 66 -2.373909 3 C py
72 -2.307116 3 C s 119 2.088029 7 H s
83 1.826195 3 C dxy 139 -1.568703 9 H s
39 -1.535218 2 C s 65 1.534857 3 C px
Vector 141 Occ=0.000000D+00 E= 5.221879D+00
MO Center= -3.8D-01, -3.9D-02, -5.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.580908 2 C dyy 119 -2.327136 7 H s
54 2.069489 2 C dxy 82 -2.047378 3 C dxx
35 1.610287 2 C s 72 1.576943 3 C s
43 -1.464189 2 C s 8 1.421187 1 C py
45 1.369600 2 C py 64 -1.352364 3 C s
Vector 142 Occ=0.000000D+00 E= 8.650734D+00
MO Center= 7.0D-01, -2.1D-01, 8.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -5.376638 3 C s 43 5.347661 2 C s
39 -4.751485 2 C s 35 -4.434373 2 C s
68 -3.483555 3 C s 14 -2.768385 1 C s
72 -2.377040 3 C s 76 2.294108 3 C dxx
79 2.264580 3 C dyy 81 2.269891 3 C dzz
Vector 143 Occ=0.000000D+00 E= 8.811999D+00
MO Center= -1.1D+00, 3.5D-01, -1.4D-01, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.147439 1 C s 6 6.661838 1 C s
21 -3.163462 1 C dyy 23 -3.173036 1 C dzz
18 -3.129435 1 C dxx 27 -2.500841 1 C dyy
24 -2.393099 1 C dxx 29 -2.399700 1 C dzz
43 -2.279993 2 C s 14 1.871778 1 C s
Vector 144 Occ=0.000000D+00 E= 8.944218D+00
MO Center= 6.2D-01, -1.6D-01, 7.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.760619 2 C s 68 -5.904134 3 C s
35 4.397557 2 C s 64 -4.264259 3 C s
72 3.762828 3 C s 43 -3.741243 2 C s
50 -2.313927 2 C dyy 52 -2.303648 2 C dzz
47 -2.269460 2 C dxx 10 -2.208411 1 C s
Vector 145 Occ=0.000000D+00 E= 3.465382D+01
MO Center= 6.8D-01, -2.6D-01, 8.5D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.181798 2 C s 64 -5.096288 3 C s
39 -4.999369 2 C s 68 -4.768906 3 C s
35 -3.399959 2 C s 14 -3.326693 1 C s
60 3.338450 3 C s 31 2.813862 2 C s
72 -2.193273 3 C s 53 2.009310 2 C dxx
Vector 146 Occ=0.000000D+00 E= 3.532404D+01
MO Center= -1.1D+00, 3.8D-01, -1.4D-01, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.672836 1 C s 6 5.676633 1 C s
2 -4.382030 1 C s 39 -3.600223 2 C s
27 -2.771403 1 C dyy 23 -2.691279 1 C dzz
21 -2.671456 1 C dyy 18 -2.629924 1 C dxx
24 -2.614078 1 C dxx 29 -2.584535 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.560897D+01
MO Center= 5.9D-01, -1.3D-01, 6.7D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.814647 2 C s 68 -6.687498 3 C s
43 -5.489428 2 C s 72 4.885324 3 C s
35 4.166035 2 C s 64 -3.657490 3 C s
31 -3.350527 2 C s 60 3.015368 3 C s
53 -2.489338 2 C dxx 58 -2.259639 2 C dzz
center of mass
--------------
x = 0.05165996 y = -0.00375164 z = 0.00455988
moments of inertia (a.u.)
------------------
69.556308562488 59.741072120542 -19.318194196974
59.741072120542 165.146875199786 9.845187064425
-19.318194196974 9.845187064425 218.414607892047
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.167099 -0.083549 -0.083549 -0.000000
1 0 1 0 0.133798 0.066899 0.066899 0.000000
1 0 0 1 -0.016594 -0.008297 -0.008297 0.000000
2 2 0 0 -14.341968 -57.892106 -57.892106 101.442244
2 1 1 0 0.010231 17.847625 17.847625 -35.685019
2 1 0 1 0.232803 -5.935996 -5.935996 12.104795
2 0 2 0 -13.939307 -28.751409 -28.751409 43.563510
2 0 1 1 -0.174604 3.005799 3.005799 -6.186201
2 0 0 2 -16.443077 -11.784316 -11.784316 7.125555
Task times cpu: 54.8s wall: 54.8s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-C3H6-74708.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 12 is plotted
max element 0.25195751616976825
Task times cpu: 1.3s wall: 1.3s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-C3H6-74708.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 13 is plotted
max element 0.25018634416013968
Task times cpu: 1.3s wall: 1.3s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 347 347 1.21e+05 9305 7.29e+04 0 0 2.26e+04
number of processes/call 1.00e+00 1.02e+00 1.00e+00 0.00e+00 0.00e+00
bytes total: 3.09e+08 3.99e+07 1.90e+08 0.00e+00 0.00e+00 1.81e+05
bytes remote: 4.06e+06 1.57e+06 3.88e+06 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 6223392 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 24 51
current total bytes 0 0
maximum total bytes 251472 29370424
maximum total K-bytes 252 29371
maximum total M-bytes 1 30
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
AUTHORS
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E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus,
M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols,
R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson,
R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith,
J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis,
A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 102.5s wall: 102.5s
# MYMACHINENAME: Eric Bylaska - gorgon.emsl.pnl.gov :MYMACHINENAME