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=30399 datafilename=mo_orbital_nwchemarrows-we24365.out-122225-2019-5-15-23:37:2
argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-we24365.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS0
scratch_dir /home/bylaska/Projects/Work/RUNARROWS0
######################### START NWCHEM INPUT DECK - NWJOB 93738 ########################
#
# NWChemJobId: 5cdcf1bd49db9814bd25975e
#
# NWChem Input Generation (tnt_submit5) - The current time is Wed May 15 22:14:32 2019
# - adding tag homolumoresubmitjob:30399:homolumoresubmitjob osmiles:C[O]:osmiles to input deck.
#
# - pubchem_synonyms = ['methanol', 'methyl alcohol', 'wood alcohol', 'carbinol', '67-56-1', 'Wood spirit', 'Wood naphtha', 'Methylol', 'Methyl hydroxide', 'Pyroxylic spirit', 'Colonial Spirit', 'Columbian Spirit', 'Monohydroxymethane', 'Methylalkohol',
#
# - queue_number = 93738
# - mformula = C1H3O1
# - name = /srv/arrows/Projects/Work/homolumo-30399.xyz theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{-1} basisHZ{default} property{mo_coefficients}
# - smiles = C[O]
# - csmiles = C[O]
# - InChI = InChI=1S/CH3O/c1-2/h1H3
# - InChIKey = GRVDJDISBSALJP-UHFFFAOYSA-N
# - pubchem_cid = 887
# - pubchem_smiles = CO
# - pubchem_iupac = methanol
# - pubchem_synonym0 = methanol
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = pbe0
# - basis = 6-311++G(2d,2p)
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = pbe0
# - basis_property = 6-311++G(2d,2p)
# - basisHZ_property = default
# - type = cb
# - solvation_type = COSMO
# - charge = -1
# - mult = 1
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
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# /
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# \_ /
# \_ |
# \__ /
# \_ /
# \/_________________________ H
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title "swnc: cb theory=dft xc=pbe0 formula=C1H3O1 charge=-1 mult=1 machinejob:Shirky "
#vtag= homolumoresubmitjob:30399:homolumoresubmitjob osmiles:C[O]:osmiles
echo
start dft-pbe0-C1H3O1-93738
memory 1900 mb
charge -1
geometry units angstroms print xyz noautosym noautoz
C -0.539676 -0.000002 -0.000004
O 0.786214 0.000001 0.000001
H -1.036325 -0.405506 -0.939715
H -1.036327 1.016563 0.118676
H -1.036328 -0.611063 0.821028
end
basis "ao basis" cartesian print
C library 6-311++G(2d,2p)
H library 6-311++G(2d,2p)
O library 6-311++G(2d,2p)
end
dft
print "final vectors"
direct
noio
grid nodisk
mult 1
xc pbe0
iterations 5001
end
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 2.096000 1.576000 1.172000 1.172000 1.172000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-pbe0-C1H3O1-93738.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
9
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-pbe0-C1H3O1-93738.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
10
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 93738 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.8
------------------------------------------------------
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 = bylaska-Latitude-E6520
program = /home/bylaska/bin/nwchem
date = Wed May 15 23:01:03 2019
compiled = Sat_Mar_10_20:25:55_2018
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 29635
ga revision =
input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-we24365.nw
prefix = dft-pbe0-C1H3O1-93738.
data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-pbe0-C1H3O1-93738.db
status = startup
nproc = 4
time left = -1s
Memory information
------------------
heap = 62259196 doubles = 475.0 Mbytes
stack = 62259201 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036797 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/Projects/Work/RUNARROWS0
0 scratch = /home/bylaska/Projects/Work/RUNARROWS0
NWChem Input Module
-------------------
swnc: cb theory=dft xc=pbe0 formula=C1H3O1 charge=-1 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 -0.53630400 -0.00000141 -0.00000241
2 O 8.0000 0.78958600 0.00000159 0.00000259
3 H 1.0000 -1.03295300 -0.40550541 -0.93971341
4 H 1.0000 -1.03295500 1.01656359 0.11867759
5 H 1.0000 -1.03295600 -0.61106241 0.82102959
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 34.5018217425
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
XYZ format geometry
-------------------
5
geometry
C -0.53630400 -0.00000141 -0.00000241
O 0.78958600 0.00000159 0.00000259
H -1.03295300 -0.40550541 -0.93971341
H -1.03295500 1.01656359 0.11867759
H -1.03295600 -0.61106241 0.82102959
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 O | 1 C | 2.50557 | 1.32589
3 H | 1 C | 2.14977 | 1.13761
4 H | 1 C | 2.14977 | 1.13761
5 H | 1 C | 2.14977 | 1.13761
------------------------------------------------------------------------------
number of included internuclear distances: 4
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 O | 1 C | 3 H | 115.89
2 O | 1 C | 4 H | 115.89
2 O | 1 C | 5 H | 115.89
3 H | 1 C | 4 H | 102.36
3 H | 1 C | 5 H | 102.36
4 H | 1 C | 5 H | 102.36
------------------------------------------------------------------------------
number of included internuclear angles: 6
==============================================================================
Basis "ao basis" -> "" (cartesian)
-----
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 4.56324000E+03 0.001967
1 S 6.82024000E+02 0.015231
1 S 1.54973000E+02 0.076127
1 S 4.44553000E+01 0.260801
1 S 1.30290000E+01 0.616462
1 S 1.82773000E+00 0.221006
2 S 2.09642000E+01 0.114660
2 S 4.80331000E+00 0.919999
2 S 1.45933000E+00 -0.003031
3 P 2.09642000E+01 0.040249
3 P 4.80331000E+00 0.237594
3 P 1.45933000E+00 0.815854
4 S 4.83456000E-01 1.000000
5 P 4.83456000E-01 1.000000
6 S 1.45585000E-01 1.000000
7 P 1.45585000E-01 1.000000
8 S 4.38000000E-02 1.000000
9 P 4.38000000E-02 1.000000
10 D 1.25200000E+00 1.000000
11 D 3.13000000E-01 1.000000
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.38650000E+01 0.025494
1 S 5.09479000E+00 0.190373
1 S 1.15879000E+00 0.852161
2 S 3.25840000E-01 1.000000
3 S 1.02741000E-01 1.000000
4 S 3.60000000E-02 1.000000
5 P 1.50000000E+00 1.000000
6 P 3.75000000E-01 1.000000
O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 8.58850000E+03 0.001895
1 S 1.29723000E+03 0.014386
1 S 2.99296000E+02 0.070732
1 S 8.73771000E+01 0.240001
1 S 2.56789000E+01 0.594797
1 S 3.74004000E+00 0.280802
2 S 4.21175000E+01 0.113889
2 S 9.62837000E+00 0.920811
2 S 2.85332000E+00 -0.003274
3 P 4.21175000E+01 0.036511
3 P 9.62837000E+00 0.237153
3 P 2.85332000E+00 0.819702
4 S 9.05661000E-01 1.000000
5 P 9.05661000E-01 1.000000
6 S 2.55611000E-01 1.000000
7 P 2.55611000E-01 1.000000
8 S 8.45000000E-02 1.000000
9 P 8.45000000E-02 1.000000
10 D 2.58400000E+00 1.000000
11 D 6.46000000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: cb theory=dft xc=pbe0 formula=C1H3O1 charge=-1 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
O 6-311++G(2d,2p) 11 29 5s4p2d
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
-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 8.000 1.576
3 1.000 1.172
4 1.000 1.172
5 1.000 1.172
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -1.01346761 -0.00000267 -0.00000456 2.096
2 1.49210118 0.00000300 0.00000489 1.576
3 -1.95199813 -0.76629412 -1.77580086 1.172
4 -1.95200191 1.92102663 0.22426812 1.172
5 -1.95200380 -1.15474052 1.55152095 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 100, 0 ) 0
2 ( 64, 0 ) 0
3 ( 33, 0 ) 0
4 ( 35, 0 ) 0
5 ( 34, 0 ) 0
number of -cosmo- surface points = 266
molecular surface = 62.061 angstrom**2
molecular volume = 37.844 angstrom**3
G(cav/disp) = 1.170 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 5
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 88
number of shells: 40
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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 10.0 434
O 0.60 49 10.0 434
H 0.35 45 11.0 434
Grid pruning is: on
Number of quadrature shells: 233
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: -113.94635808
Renormalizing density from 17.00 to 18
Non-variational initial energy
------------------------------
Total energy = -118.701154
1-e energy = -236.139056
2-e energy = 82.936080
HOMO = 0.104191
LUMO = 0.175678
Time after variat. SCF: 0.4
Time prior to 1st pass: 0.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255252
Stack Space remaining (MW): 62.26 62258572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -114.8456507320 -1.49D+02 2.18D-02 1.94D+00 1.3
d= 0,ls=0.0,diis 2 -114.7709653516 7.47D-02 1.92D-02 2.21D+00 2.2
d= 0,ls=0.0,diis 3 -114.9977236744 -2.27D-01 9.05D-03 1.11D-01 3.1
d= 0,ls=0.0,diis 4 -115.0052768065 -7.55D-03 1.62D-03 4.90D-02 4.0
d= 0,ls=0.0,diis 5 -115.0097128881 -4.44D-03 3.42D-04 3.28D-04 4.9
Resetting Diis
d= 0,ls=0.0,diis 6 -115.0097616170 -4.87D-05 9.16D-05 1.82D-06 5.8
d= 0,ls=0.0,diis 7 -115.0097619145 -2.98D-07 2.26D-05 3.55D-08 6.7
d= 0,ls=0.0,diis 8 -115.0097619162 -1.65D-09 2.77D-06 8.03D-08 7.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254156
Stack Space remaining (MW): 62.26 62258572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -115.1350970236 -1.25D-01 1.17D-02 1.72D-02 8.7
d= 0,ls=0.0,diis 2 -115.1387043971 -3.61D-03 9.98D-04 2.46D-02 9.9
d= 0,ls=0.0,diis 3 -115.1415878177 -2.88D-03 1.11D-03 1.39D-03 11.1
d= 0,ls=0.0,diis 4 -115.1417150155 -1.27D-04 2.27D-04 1.49D-04 12.3
d= 0,ls=0.0,diis 5 -115.1416867850 2.82D-05 6.60D-05 6.25D-05 13.5
d= 0,ls=0.0,diis 6 -115.1416978147 -1.10D-05 1.16D-05 7.95D-07 14.7
d= 0,ls=0.0,diis 7 -115.1416956879 2.13D-06 1.56D-06 9.70D-09 15.9
d= 0,ls=0.0,diis 8 -115.1416960290 -3.41D-07 2.19D-07 2.13D-10 17.0
Total DFT energy = -115.141696029020
One electron energy = -234.879369672638
Coulomb energy = 95.998355854145
Exchange-Corr. energy = -15.220231871133
Nuclear repulsion energy = 34.501821742502
COSMO energy = 4.457727918105
Numeric. integr. density = 17.999998930247
Total iterative time = 16.6s
COSMO solvation results
-----------------------
gas phase energy = -115.009761916189
sol phase energy = -115.141696029020
(electrostatic) solvation energy = 0.131934112831 ( 82.79 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.910656D+01
MO Center= 7.9D-01, 1.6D-06, 2.6D-06, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552757 2 O s 31 0.464769 2 O s
Vector 2 Occ=2.000000D+00 E=-1.023507D+01
MO Center= -5.4D-01, -1.6D-06, -2.3D-06, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565215 1 C s 2 0.455411 1 C s
10 0.058975 1 C s
Vector 3 Occ=2.000000D+00 E=-9.503164D-01
MO Center= 4.3D-01, -2.5D-05, 1.4D-05, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.484776 2 O s 39 0.326629 2 O s
6 0.195884 1 C s 31 -0.165710 2 O s
30 -0.107438 2 O s 36 -0.092385 2 O px
7 0.090917 1 C px 2 -0.085864 1 C s
10 0.073192 1 C s 3 0.066717 1 C px
Vector 4 Occ=2.000000D+00 E=-6.239539D-01
MO Center= -6.1D-01, -2.7D-04, 1.2D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.385224 1 C s 35 -0.233534 2 O s
39 -0.224663 2 O s 10 0.159770 1 C s
2 -0.135176 1 C s 60 0.115781 3 H s
70 0.115810 4 H s 80 0.115833 5 H s
7 -0.108540 1 C px 79 0.089804 5 H s
Vector 5 Occ=2.000000D+00 E=-4.079869D-01
MO Center= -4.2D-01, -1.4D-01, 8.9D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.245372 1 C pz 80 0.202379 5 H s
5 0.166827 1 C pz 38 0.154987 2 O pz
13 0.139143 1 C pz 42 0.137596 2 O pz
60 -0.132895 3 H s 79 0.131511 5 H s
8 -0.122157 1 C py 34 0.105576 2 O pz
Vector 6 Occ=2.000000D+00 E=-4.079422D-01
MO Center= -4.2D-01, 1.4D-01, -8.9D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.245462 1 C py 70 0.193405 4 H s
4 0.166829 1 C py 60 -0.156881 3 H s
37 0.155035 2 O py 12 0.139404 1 C py
41 0.137672 2 O py 69 0.125691 4 H s
9 0.122171 1 C pz 33 0.105608 2 O py
Vector 7 Occ=2.000000D+00 E=-3.812350D-01
MO Center= 5.3D-01, 1.7D-04, -7.0D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.331539 2 O px 40 0.262156 2 O px
39 0.257201 2 O s 7 -0.240150 1 C px
32 0.227699 2 O px 3 -0.161352 1 C px
35 0.151449 2 O s 11 -0.140773 1 C px
43 0.138678 2 O s 6 -0.069064 1 C s
Vector 8 Occ=2.000000D+00 E=-2.129543D-01
MO Center= 3.2D-01, -7.5D-02, 6.0D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 0.332386 2 O pz 38 0.322118 2 O pz
34 0.221301 2 O pz 81 -0.202969 5 H s
41 -0.186223 2 O py 37 -0.180480 2 O py
46 0.175804 2 O pz 80 -0.164151 5 H s
33 -0.123991 2 O py 61 0.123867 3 H s
Vector 9 Occ=2.000000D+00 E=-2.129274D-01
MO Center= 3.2D-01, 7.5D-02, -6.0D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.332357 2 O py 37 0.322096 2 O py
33 0.221288 2 O py 71 -0.188435 4 H s
42 0.186227 2 O pz 38 0.180470 2 O pz
45 0.175803 2 O py 61 0.162430 3 H s
70 -0.152631 4 H s 60 0.131391 3 H s
Vector 10 Occ=0.000000D+00 E= 4.785169D-03
MO Center= -1.2D+00, -7.6D-03, 3.3D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.792509 1 C s 62 -1.447850 3 H s
82 -1.452786 5 H s 72 -1.443042 4 H s
15 -0.681406 1 C px 61 -0.293405 3 H s
71 -0.293867 4 H s 81 -0.293093 5 H s
10 0.287380 1 C s 43 -0.191639 2 O s
Vector 11 Occ=0.000000D+00 E= 3.814592D-02
MO Center= -3.0D-01, -9.6D-04, 5.0D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.737797 1 C s 43 -2.100223 2 O s
10 1.303725 1 C s 15 1.305694 1 C px
44 0.564392 2 O px 82 -0.435985 5 H s
62 -0.430939 3 H s 72 -0.419129 4 H s
11 0.239636 1 C px 6 -0.238074 1 C s
Vector 12 Occ=0.000000D+00 E= 4.325951D-02
MO Center= -1.3D+00, -7.2D-01, 4.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 3.409585 5 H s 62 -2.209867 3 H s
72 -1.213495 4 H s 17 -0.704041 1 C pz
16 0.358319 1 C py 81 -0.334139 5 H s
61 0.212044 3 H s 71 0.116947 4 H s
46 0.111044 2 O pz 9 -0.087624 1 C pz
Vector 13 Occ=0.000000D+00 E= 4.331655D-02
MO Center= -1.3D+00, 7.3D-01, -4.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.247026 4 H s 62 -2.662970 3 H s
16 -0.702293 1 C py 82 -0.570235 5 H s
17 -0.357441 1 C pz 71 -0.314441 4 H s
61 0.263364 3 H s 45 0.110637 2 O py
8 -0.087549 1 C py 4 -0.067746 1 C py
Vector 14 Occ=0.000000D+00 E= 1.021766D-01
MO Center= -6.7D-01, -4.4D-01, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.316314 4 H s 16 -3.934251 1 C py
62 -3.848978 3 H s 17 -1.512875 1 C pz
82 -1.489105 5 H s 71 1.061175 4 H s
61 -0.775014 3 H s 45 0.515056 2 O py
81 -0.299520 5 H s 46 0.197962 2 O pz
Vector 15 Occ=0.000000D+00 E= 1.024728D-01
MO Center= -6.7D-01, 4.4D-01, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 5.298960 5 H s 17 -3.932822 1 C pz
62 -3.925333 3 H s 16 1.512234 1 C py
72 -1.356646 4 H s 81 1.058314 5 H s
61 -0.777788 3 H s 46 0.511699 2 O pz
71 -0.269895 4 H s 45 -0.196810 2 O py
Vector 16 Occ=0.000000D+00 E= 1.298223D-01
MO Center= -1.8D+00, -3.4D-04, 5.7D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.886732 1 C s 62 -3.430223 3 H s
72 -3.436816 4 H s 82 -3.426729 5 H s
43 -2.205946 2 O s 15 -1.692813 1 C px
71 -0.914626 4 H s 61 -0.909603 3 H s
81 -0.905069 5 H s 10 -0.801031 1 C s
Vector 17 Occ=0.000000D+00 E= 1.565553D-01
MO Center= 9.6D-01, -1.7D-04, 5.8D-05, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.456264 1 C s 14 5.074932 1 C s
44 2.500073 2 O px 43 -2.212089 2 O s
6 -1.472643 1 C s 15 -1.223787 1 C px
61 -1.182356 3 H s 71 -1.183546 4 H s
81 -1.182753 5 H s 62 -0.965944 3 H s
Vector 18 Occ=0.000000D+00 E= 1.927582D-01
MO Center= -5.5D-01, 4.2D-01, -5.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.424608 4 H s 72 -2.134021 4 H s
12 -1.828415 1 C py 61 -1.474419 3 H s
62 1.294352 3 H s 45 1.100095 2 O py
81 -0.950544 5 H s 82 0.833237 5 H s
70 0.535974 4 H s 13 -0.447725 1 C pz
Vector 19 Occ=0.000000D+00 E= 1.928424D-01
MO Center= -5.6D-01, -4.2D-01, 5.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.256201 5 H s 82 -1.971875 5 H s
61 -1.949976 3 H s 13 -1.827739 1 C pz
62 1.710784 3 H s 46 1.098392 2 O pz
80 0.496227 5 H s 12 0.447407 1 C py
60 -0.430165 3 H s 71 -0.303055 4 H s
Vector 20 Occ=0.000000D+00 E= 2.308665D-01
MO Center= 7.8D-02, 3.5D-02, 1.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 3.240728 5 H s 72 -2.938977 4 H s
16 2.243231 1 C py 45 -1.653401 2 O py
17 -1.212949 1 C pz 81 -0.902854 5 H s
46 0.894331 2 O pz 71 0.803029 4 H s
41 0.537441 2 O py 62 -0.317287 3 H s
Vector 21 Occ=0.000000D+00 E= 2.308885D-01
MO Center= 7.7D-02, -3.5D-02, -1.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 3.568191 3 H s 17 2.244196 1 C pz
72 -2.055434 4 H s 46 -1.653961 2 O pz
82 -1.513637 5 H s 16 1.210647 1 C py
61 -0.985826 3 H s 45 -0.892020 2 O py
71 0.567747 4 H s 42 0.537460 2 O pz
Vector 22 Occ=0.000000D+00 E= 2.525279D-01
MO Center= -4.5D-01, 2.4D-03, -1.2D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.711365 1 C s 43 3.987010 2 O s
61 -2.705084 3 H s 71 -2.707353 4 H s
81 -2.700895 5 H s 15 -2.233044 1 C px
44 -1.663515 2 O px 39 -1.389414 2 O s
11 -1.381884 1 C px 82 -1.150619 5 H s
Vector 23 Occ=0.000000D+00 E= 2.591018D-01
MO Center= -1.1D-01, 1.0D-03, -2.9D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.263345 1 C s 43 -4.588724 2 O s
10 4.327000 1 C s 39 2.741654 2 O s
61 -2.694156 3 H s 71 -2.694186 4 H s
81 -2.692929 5 H s 11 -1.711497 1 C px
62 -1.683204 3 H s 72 -1.686828 4 H s
Vector 24 Occ=0.000000D+00 E= 3.701490D-01
MO Center= -2.0D-01, 1.2D-04, -1.3D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.275461 1 C s 43 -9.301960 2 O s
10 9.193486 1 C s 11 3.282823 1 C px
44 2.637320 2 O px 62 -2.264557 3 H s
72 -2.265275 4 H s 82 -2.263515 5 H s
61 -1.731451 3 H s 71 -1.732116 4 H s
Vector 25 Occ=0.000000D+00 E= 4.454692D-01
MO Center= -7.1D-01, -1.2D-01, 3.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.045190 4 H s 16 -1.781337 1 C py
61 -1.405707 3 H s 70 -1.203800 4 H s
72 1.014332 4 H s 60 0.827063 3 H s
62 -0.699138 3 H s 12 0.664609 1 C py
81 -0.642449 5 H s 17 -0.606169 1 C pz
Vector 26 Occ=0.000000D+00 E= 4.455778D-01
MO Center= -7.1D-01, 1.2D-01, -3.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.994421 5 H s 17 -1.780690 1 C pz
61 -1.550999 3 H s 80 -1.172907 5 H s
82 0.990186 5 H s 60 0.913014 3 H s
62 -0.768702 3 H s 13 0.663900 1 C pz
16 0.605929 1 C py 46 0.478994 2 O pz
Vector 27 Occ=0.000000D+00 E= 5.491102D-01
MO Center= -8.4D-01, -5.9D-03, 2.6D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 20.077831 1 C s 6 -6.253984 1 C s
43 -4.144319 2 O s 14 3.839648 1 C s
24 -3.507683 1 C dxx 61 -3.394877 3 H s
81 -3.403951 5 H s 71 -3.385812 4 H s
27 -3.206705 1 C dyy 29 -3.204383 1 C dzz
Vector 28 Occ=0.000000D+00 E= 5.719425D-01
MO Center= -9.7D-01, 1.6D-01, -1.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.876186 4 H s 12 2.747475 1 C py
71 -2.326447 4 H s 62 -1.683459 3 H s
16 -1.558683 1 C py 61 1.344573 3 H s
82 -1.196089 5 H s 25 -1.045861 1 C dxy
81 0.951567 5 H s 70 -0.760390 4 H s
Vector 29 Occ=0.000000D+00 E= 5.720520D-01
MO Center= -9.7D-01, -1.6D-01, 9.3D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.749987 1 C pz 82 2.632891 5 H s
62 -2.351035 3 H s 81 -2.111964 5 H s
61 1.900088 3 H s 17 -1.558915 1 C pz
26 -1.046180 1 C dxz 80 -0.698685 5 H s
28 -0.621126 1 C dyz 60 0.623218 3 H s
Vector 30 Occ=0.000000D+00 E= 6.224125D-01
MO Center= -4.5D-01, -4.4D-03, 9.7D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.296367 1 C s 14 5.906230 1 C s
43 -4.645272 2 O s 11 4.620360 1 C px
39 -3.313232 2 O s 6 -2.355677 1 C s
44 2.264131 2 O px 27 -1.505555 1 C dyy
29 -1.498244 1 C dzz 72 -1.159537 4 H s
Vector 31 Occ=0.000000D+00 E= 6.248409D-01
MO Center= -4.9D-01, 2.9D-01, 6.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.122865 1 C py 71 -1.783526 4 H s
70 -1.198954 4 H s 72 1.195288 4 H s
81 0.967542 5 H s 61 0.783408 3 H s
80 0.676899 5 H s 82 -0.679725 5 H s
77 0.629455 4 H py 60 0.551862 3 H s
Vector 32 Occ=0.000000D+00 E= 6.248950D-01
MO Center= -4.9D-01, -2.9D-01, -7.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.120472 1 C pz 61 1.591576 3 H s
81 -1.477421 5 H s 60 1.079142 3 H s
62 -1.076805 3 H s 80 -1.012399 5 H s
82 1.011494 5 H s 28 -0.845794 1 C dyz
46 -0.530231 2 O pz 87 -0.524366 5 H py
Vector 33 Occ=0.000000D+00 E= 6.669285D-01
MO Center= -6.2D-01, 1.3D-03, -4.8D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.284220 1 C s 14 -6.304934 1 C s
6 -3.361156 1 C s 43 -2.866476 2 O s
11 2.041212 1 C px 27 -1.968346 1 C dyy
29 -1.969328 1 C dzz 61 1.900874 3 H s
71 1.898681 4 H s 81 1.902352 5 H s
Vector 34 Occ=0.000000D+00 E= 8.903589D-01
MO Center= -1.0D+00, -5.4D-04, -2.6D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.755403 4 H pz 67 0.699209 3 H py
87 -0.611373 5 H py 88 -0.454985 5 H pz
68 -0.301816 3 H pz 77 -0.088108 4 H py
75 -0.038047 4 H pz 64 -0.035215 3 H py
84 0.030810 5 H py
Vector 35 Occ=0.000000D+00 E= 9.818080D-01
MO Center= -4.5D-01, -5.7D-02, 2.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.380205 1 C dxy 70 1.251497 4 H s
27 -1.055478 1 C dyy 29 1.055181 1 C dzz
60 -0.928121 3 H s 71 -0.667818 4 H s
26 0.565819 1 C dxz 41 -0.553795 2 O py
61 0.496495 3 H s 87 -0.493660 5 H py
Vector 36 Occ=0.000000D+00 E= 9.821179D-01
MO Center= -4.5D-01, 5.7D-02, -2.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.109581 1 C dyz 26 1.381377 1 C dxz
80 1.258798 5 H s 60 -0.908445 3 H s
81 -0.672967 5 H s 78 -0.614693 4 H pz
25 -0.566485 1 C dxy 42 -0.554755 2 O pz
61 0.485425 3 H s 67 0.428691 3 H py
Vector 37 Occ=0.000000D+00 E= 1.019243D+00
MO Center= 7.2D-01, -1.7D-04, 8.4D-06, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.964565 1 C s 14 5.273949 1 C s
43 -5.046679 2 O s 40 4.042023 2 O px
39 -3.782282 2 O s 11 3.572260 1 C px
24 1.456304 1 C dxx 61 -1.096558 3 H s
71 -1.096776 4 H s 81 -1.096652 5 H s
Vector 38 Occ=0.000000D+00 E= 1.054150D+00
MO Center= -5.4D-01, -1.1D-02, -1.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.897684 1 C pz 60 1.427939 3 H s
12 1.202200 1 C py 70 -0.908864 4 H s
66 0.741908 3 H px 28 -0.667262 1 C dyz
78 -0.520988 4 H pz 80 -0.517034 5 H s
46 -0.510006 2 O pz 76 -0.473616 4 H px
Vector 39 Occ=0.000000D+00 E= 1.054172D+00
MO Center= -5.5D-01, 1.3D-02, 1.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.897493 1 C py 80 1.348581 5 H s
13 -1.201979 1 C pz 70 -1.121660 4 H s
28 0.862691 1 C dyz 86 0.702019 5 H px
76 -0.584078 4 H px 67 -0.557677 3 H py
45 -0.509700 2 O py 25 -0.464511 1 C dxy
Vector 40 Occ=0.000000D+00 E= 1.073014D+00
MO Center= 4.8D-01, -1.4D-03, 2.2D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.265838 2 O s 43 -5.652084 2 O s
14 5.201600 1 C s 35 -2.826096 2 O s
53 -1.383392 2 O dxx 56 -1.335687 2 O dyy
58 -1.335689 2 O dzz 40 -1.299794 2 O px
6 -1.100166 1 C s 44 1.018944 2 O px
Vector 41 Occ=0.000000D+00 E= 1.150670D+00
MO Center= 5.4D-01, -1.6D-02, -2.1D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.000983 2 O py 25 -1.379482 1 C dxy
16 1.290730 1 C py 72 -1.273670 4 H s
45 -1.207528 2 O py 12 -0.891544 1 C py
37 -0.653411 2 O py 27 -0.647345 1 C dyy
29 0.647468 1 C dzz 82 0.642400 5 H s
Vector 42 Occ=0.000000D+00 E= 1.150707D+00
MO Center= 5.4D-01, 1.6D-02, 2.0D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.000834 2 O pz 26 -1.378112 1 C dxz
17 1.290885 1 C pz 28 1.295266 1 C dyz
46 -1.207446 2 O pz 62 1.106340 3 H s
82 -1.099476 5 H s 13 -0.891826 1 C pz
38 -0.653545 2 O pz 66 -0.503048 3 H px
Vector 43 Occ=0.000000D+00 E= 1.221114D+00
MO Center= -1.0D+00, 1.9D-04, -3.9D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -5.288311 2 O s 11 5.085263 1 C px
10 2.387836 1 C s 43 -1.743354 2 O s
14 1.579638 1 C s 66 -1.192716 3 H px
76 -1.192642 4 H px 86 -1.191698 5 H px
35 1.096409 2 O s 40 1.064705 2 O px
Vector 44 Occ=0.000000D+00 E= 1.297607D+00
MO Center= -5.7D-01, 6.2D-02, 3.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.869996 1 C dxy 12 -1.087960 1 C py
67 1.022162 3 H py 87 0.873032 5 H py
71 -0.712131 4 H s 76 -0.715184 4 H px
27 0.658654 1 C dyy 29 -0.646495 1 C dzz
28 0.593223 1 C dyz 77 0.541998 4 H py
Vector 45 Occ=0.000000D+00 E= 1.297675D+00
MO Center= -5.7D-01, -6.2D-02, -3.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.869053 1 C dxz 28 -1.306981 1 C dyz
13 -1.086606 1 C pz 78 1.083016 4 H pz
88 0.752120 5 H pz 61 0.687468 3 H s
66 0.689258 3 H px 68 0.602765 3 H pz
81 -0.549277 5 H s 86 -0.549111 5 H px
Vector 46 Occ=0.000000D+00 E= 1.314151D+00
MO Center= -4.3D-01, 7.7D-04, -4.8D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.201754 1 C s 14 3.441598 1 C s
43 -3.249081 2 O s 11 2.624493 1 C px
27 -2.531576 1 C dyy 29 -2.533941 1 C dzz
6 -2.138193 1 C s 44 1.412289 2 O px
39 -1.330419 2 O s 60 1.009842 3 H s
Vector 47 Occ=0.000000D+00 E= 1.452886D+00
MO Center= -6.8D-01, 2.2D-01, -8.1D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 4.038882 1 C py 70 -3.807362 4 H s
25 -3.289252 1 C dxy 71 -2.343449 4 H s
60 2.155367 3 H s 77 2.152809 4 H py
8 1.816877 1 C py 80 1.654514 5 H s
72 1.623637 4 H s 61 1.329350 3 H s
Vector 48 Occ=0.000000D+00 E= 1.452949D+00
MO Center= -6.8D-01, -2.2D-01, 9.0D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 4.040062 1 C pz 80 -3.444863 5 H s
26 -3.290023 1 C dxz 60 3.152452 3 H s
81 -2.123196 5 H s 61 1.939920 3 H s
28 -1.869549 1 C dyz 9 1.816775 1 C pz
68 1.504144 3 H pz 82 1.467708 5 H s
Vector 49 Occ=0.000000D+00 E= 1.498857D+00
MO Center= -1.1D+00, 1.2D-03, -1.0D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.274556 1 C s 14 3.047213 1 C s
6 2.448262 1 C s 61 -2.380492 3 H s
71 -2.382136 4 H s 81 -2.376374 5 H s
60 -2.163668 3 H s 70 -2.166442 4 H s
80 -2.157180 5 H s 11 -2.123758 1 C px
Vector 50 Occ=0.000000D+00 E= 1.539686D+00
MO Center= -2.8D-01, 4.2D-04, -2.2D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 18.407984 1 C s 6 -8.526355 1 C s
24 -6.714686 1 C dxx 27 -6.398971 1 C dyy
29 -6.399574 1 C dzz 43 -4.098631 2 O s
60 2.396555 3 H s 70 2.394755 4 H s
80 2.398787 5 H s 39 2.057421 2 O s
Vector 51 Occ=0.000000D+00 E= 1.753529D+00
MO Center= 4.9D-01, -6.0D-02, 2.2D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.639612 4 H s 60 -1.155080 3 H s
27 -1.141864 1 C dyy 29 1.142880 1 C dzz
12 -1.079813 1 C py 56 0.873477 2 O dyy
58 -0.873452 2 O dzz 72 -0.719638 4 H s
25 0.631948 1 C dxy 16 0.543791 1 C py
Vector 52 Occ=0.000000D+00 E= 1.753835D+00
MO Center= 4.9D-01, 6.0D-02, -2.2D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.284289 1 C dyz 57 -1.746924 2 O dyz
80 1.613103 5 H s 60 -1.226129 3 H s
13 -1.079106 1 C pz 82 -0.707686 5 H s
26 0.631404 1 C dxz 17 0.543574 1 C pz
62 0.538098 3 H s 88 -0.487459 5 H pz
Vector 53 Occ=0.000000D+00 E= 2.142082D+00
MO Center= 3.6D-01, -1.5D-02, -2.9D-03, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.580731 1 C dxy 54 2.309857 2 O dxy
41 -1.290854 2 O py 70 1.219007 4 H s
77 -0.645697 4 H py 80 -0.648497 5 H s
60 -0.570284 3 H s 88 0.507956 5 H pz
68 -0.439175 3 H pz 76 -0.428010 4 H px
Vector 54 Occ=0.000000D+00 E= 2.142113D+00
MO Center= 3.6D-01, 1.5D-02, 2.9D-03, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 3.580952 1 C dxz 55 2.309854 2 O dxz
42 -1.290839 2 O pz 60 -1.078519 3 H s
80 1.033586 5 H s 87 0.523724 5 H py
78 0.448071 4 H pz 68 -0.445435 3 H pz
67 -0.423593 3 H py 46 0.385631 2 O pz
Vector 55 Occ=0.000000D+00 E= 2.415449D+00
MO Center= 5.0D-01, -1.6D-05, 7.6D-06, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.102020 2 O s 40 -3.166204 2 O px
10 -2.481578 1 C s 14 -2.276195 1 C s
11 -2.168739 1 C px 6 -1.689653 1 C s
24 -1.536126 1 C dxx 7 -1.477207 1 C px
56 -1.293148 2 O dyy 58 -1.293128 2 O dzz
Vector 56 Occ=0.000000D+00 E= 2.654323D+00
MO Center= -9.0D-01, -2.5D-01, 2.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.016275 5 H s 60 -1.664594 3 H s
70 -1.348325 4 H s 79 -1.328604 5 H s
13 -1.184570 1 C pz 12 0.774867 1 C py
88 -0.753366 5 H pz 59 0.733601 3 H s
9 -0.684649 1 C pz 17 0.602325 1 C pz
Vector 57 Occ=0.000000D+00 E= 2.654356D+00
MO Center= -9.0D-01, 2.5D-01, -2.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -2.701605 4 H s 60 2.520448 3 H s
69 1.190406 4 H s 12 1.184187 1 C py
59 -1.110284 3 H s 77 0.837923 4 H py
13 0.774774 1 C pz 68 0.727263 3 H pz
8 0.684505 1 C py 16 -0.602262 1 C py
Vector 58 Occ=0.000000D+00 E= 2.985912D+00
MO Center= -8.0D-01, 2.8D-04, -1.1D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -3.815731 3 H s 70 -3.816446 4 H s
80 -3.815071 5 H s 6 3.785647 1 C s
39 -2.828451 2 O s 14 -2.761997 1 C s
24 2.674001 1 C dxx 40 1.992548 2 O px
10 1.866527 1 C s 27 1.697174 1 C dyy
Vector 59 Occ=0.000000D+00 E= 3.059800D+00
MO Center= 4.7D-01, 1.3D-05, 1.0D-06, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.387664 2 O s 43 -4.470393 2 O s
14 4.067473 1 C s 10 2.892940 1 C s
56 -2.254822 2 O dyy 58 -2.254811 2 O dzz
6 -2.154914 1 C s 53 -2.153723 2 O dxx
11 1.641599 1 C px 60 1.648055 3 H s
Vector 60 Occ=0.000000D+00 E= 3.156460D+00
MO Center= -7.2D-01, -2.2D-03, 2.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.112285 5 H s 22 -0.875977 1 C dyz
70 -0.871081 4 H s 28 0.864233 1 C dyz
19 0.758661 1 C dxy 25 -0.650687 1 C dxy
12 0.580144 1 C py 20 -0.537461 1 C dxz
81 -0.485799 5 H s 26 0.461029 1 C dxz
Vector 61 Occ=0.000000D+00 E= 3.156477D+00
MO Center= -7.2D-01, 2.3D-03, -2.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.145245 3 H s 70 -0.782769 4 H s
20 0.758704 1 C dxz 26 -0.650749 1 C dxz
22 0.606846 1 C dyz 28 -0.598866 1 C dyz
13 0.580135 1 C pz 19 0.537298 1 C dxy
61 -0.499760 3 H s 25 -0.460829 1 C dxy
Vector 62 Occ=0.000000D+00 E= 3.379152D+00
MO Center= -6.0D-01, -1.4D-02, 3.7D-03, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.266380 1 C dxy 25 -1.227054 1 C dxy
27 -0.859077 1 C dyy 29 0.859040 1 C dzz
70 0.859680 4 H s 8 -0.684392 1 C py
12 -0.672929 1 C py 21 0.576659 1 C dyy
23 -0.576676 1 C dzz 60 -0.570070 3 H s
Vector 63 Occ=0.000000D+00 E= 3.379232D+00
MO Center= -6.0D-01, 1.4D-02, -3.7D-03, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.718192 1 C dyz 20 1.266324 1 C dxz
26 -1.227180 1 C dxz 22 -1.153541 1 C dyz
80 0.824985 5 H s 9 -0.684137 1 C pz
13 -0.672581 1 C pz 60 -0.663140 3 H s
42 0.475709 2 O pz 19 -0.395295 1 C dxy
Vector 64 Occ=0.000000D+00 E= 3.510700D+00
MO Center= -4.3D-01, 2.0D-06, -3.0D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.698233 2 O s 10 -3.173683 1 C s
11 -2.865316 1 C px 7 -2.556443 1 C px
6 2.191033 1 C s 27 1.925580 1 C dyy
29 1.925507 1 C dzz 60 -1.841465 3 H s
70 -1.841541 4 H s 80 -1.841092 5 H s
Vector 65 Occ=0.000000D+00 E= 3.566300D+00
MO Center= -5.6D-01, -2.2D-02, -6.1D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 3.475585 3 H s 9 3.344478 1 C pz
80 -3.185502 5 H s 26 -2.582019 1 C dxz
13 2.499539 1 C pz 28 -1.914965 1 C dyz
5 -1.367670 1 C pz 68 1.150551 3 H pz
87 -0.957561 5 H py 66 0.905681 3 H px
Vector 66 Occ=0.000000D+00 E= 3.566303D+00
MO Center= -5.6D-01, 2.2D-02, 6.1D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.845521 4 H s 8 -3.344437 1 C py
25 2.582034 1 C dxy 12 -2.499407 1 C py
80 -2.174602 5 H s 60 -1.671482 3 H s
77 -1.473540 4 H py 4 1.367653 1 C py
76 1.002054 4 H px 27 -0.957135 1 C dyy
Vector 67 Occ=0.000000D+00 E= 3.684299D+00
MO Center= -2.5D-01, 4.3D-05, -2.5D-05, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.189597 1 C px 40 1.227727 2 O px
53 -1.208428 2 O dxx 18 0.854147 1 C dxx
10 -0.835024 1 C s 60 0.804767 3 H s
70 0.805246 4 H s 80 0.804193 5 H s
3 -0.741451 1 C px 77 -0.701760 4 H py
Vector 68 Occ=0.000000D+00 E= 3.853633D+00
MO Center= -1.0D+00, -5.6D-04, 2.8D-04, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.728355 4 H pz 64 0.673557 3 H py
84 -0.588798 5 H py 78 -0.531824 4 H pz
67 -0.491734 3 H py 85 -0.438399 5 H pz
87 0.429826 5 H py 88 0.320358 5 H pz
65 -0.290833 3 H pz 68 0.212593 3 H pz
Vector 69 Occ=0.000000D+00 E= 3.957164D+00
MO Center= -9.7D-01, -3.5D-01, 2.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.846323 5 H px 26 0.721461 1 C dxz
20 -0.539049 1 C dxz 86 -0.540871 5 H px
63 -0.525347 3 H px 9 -0.492568 1 C pz
88 -0.470510 5 H pz 80 0.431589 5 H s
25 -0.395096 1 C dxy 85 0.360201 5 H pz
Vector 70 Occ=0.000000D+00 E= 3.957216D+00
MO Center= -9.7D-01, 3.5D-01, -2.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.791900 4 H px 25 0.721374 1 C dxy
63 -0.673759 3 H px 19 -0.539061 1 C dxy
77 -0.541505 4 H py 76 -0.506010 4 H px
8 -0.492379 1 C py 66 0.430555 3 H px
68 -0.420443 3 H pz 74 0.408533 4 H py
Vector 71 Occ=0.000000D+00 E= 4.069344D+00
MO Center= -9.6D-01, -3.9D-01, 1.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.768965 5 H py 87 -0.702829 5 H py
64 0.636870 3 H py 67 -0.622442 3 H py
12 0.579183 1 C py 85 0.547586 5 H pz
8 -0.511103 1 C py 88 -0.434382 5 H pz
27 -0.418002 1 C dyy 29 0.417851 1 C dzz
Vector 72 Occ=0.000000D+00 E= 4.069490D+00
MO Center= -9.6D-01, 3.9D-01, -1.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.920999 4 H pz 28 0.835744 1 C dyz
78 -0.795525 4 H pz 22 -0.628207 1 C dyz
64 -0.624110 3 H py 13 0.579278 1 C pz
9 -0.510753 1 C pz 67 0.481088 3 H py
68 -0.437380 3 H pz 20 0.361014 1 C dxz
Vector 73 Occ=0.000000D+00 E= 4.170500D+00
MO Center= -1.0D+00, 1.9D-04, -2.0D-04, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -2.614112 2 O s 11 2.441335 1 C px
10 1.479954 1 C s 43 -1.121949 2 O s
66 -0.739034 3 H px 76 -0.739108 4 H px
86 -0.738880 5 H px 40 0.708096 2 O px
63 0.711189 3 H px 73 0.711235 4 H px
Vector 74 Occ=0.000000D+00 E= 4.372327D+00
MO Center= -7.0D-01, -5.4D-05, 3.4D-05, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.162460 1 C s 10 1.981802 1 C s
39 -1.506243 2 O s 40 1.277781 2 O px
7 1.095729 1 C px 61 -1.027596 3 H s
71 -1.027598 4 H s 81 -1.027616 5 H s
74 -0.659069 4 H py 24 0.608485 1 C dxx
Vector 75 Occ=0.000000D+00 E= 4.923546D+00
MO Center= -8.3D-01, -2.4D-01, 2.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -1.019432 1 C dyz 9 0.927298 1 C pz
20 -0.805271 1 C dxz 85 0.701470 5 H pz
81 0.697647 5 H s 8 -0.544197 1 C py
80 -0.542327 5 H s 84 -0.533875 5 H py
19 0.472590 1 C dxy 83 -0.465306 5 H px
Vector 76 Occ=0.000000D+00 E= 4.923598D+00
MO Center= -8.3D-01, 2.4D-01, -2.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.927304 1 C py 74 0.810332 4 H py
19 -0.805251 1 C dxy 65 0.676990 3 H pz
71 0.642472 4 H s 61 -0.565987 3 H s
9 0.544184 1 C pz 21 0.509707 1 C dyy
23 -0.509716 1 C dzz 70 -0.499403 4 H s
Vector 77 Occ=0.000000D+00 E= 5.153965D+00
MO Center= 7.6D-01, 6.1D-04, -1.7D-03, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.098365 2 O py 38 -1.099492 2 O pz
33 -0.897256 2 O py 34 0.898176 2 O pz
41 -0.720527 2 O py 42 0.721265 2 O pz
82 -0.503918 5 H s 16 -0.368473 1 C py
17 0.368860 1 C pz 45 0.339560 2 O py
Vector 78 Occ=0.000000D+00 E= 5.153967D+00
MO Center= 7.6D-01, -6.0D-04, 1.7D-03, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.099488 2 O py 38 1.098363 2 O pz
33 -0.898173 2 O py 34 -0.897253 2 O pz
41 -0.721262 2 O py 42 -0.720525 2 O pz
62 -0.473198 3 H s 72 0.399582 4 H s
16 -0.368844 1 C py 17 -0.368477 1 C pz
Vector 79 Occ=0.000000D+00 E= 5.970469D+00
MO Center= 3.7D-01, 4.1D-06, -6.7D-07, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.868016 1 C px 36 1.813969 2 O px
32 -1.194691 2 O px 53 -1.027234 2 O dxx
6 1.003591 1 C s 10 -0.961918 1 C s
24 0.911437 1 C dxx 39 -0.840068 2 O s
11 0.617524 1 C px 18 0.607033 1 C dxx
Vector 80 Occ=0.000000D+00 E= 6.923458D+00
MO Center= 7.9D-01, 1.1D-04, -3.5D-05, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.977422 2 O dyy 52 -0.977423 2 O dzz
56 -0.501297 2 O dyy 58 0.501298 2 O dzz
70 -0.427433 4 H s 60 0.301884 3 H s
27 0.292728 1 C dyy 29 -0.292738 1 C dzz
25 -0.231460 1 C dxy 8 0.221930 1 C py
Vector 81 Occ=0.000000D+00 E= 6.923551D+00
MO Center= 7.9D-01, -1.0D-04, 4.0D-05, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.954840 2 O dyz 57 -1.002645 2 O dyz
28 0.585498 1 C dyz 80 0.421080 5 H s
60 -0.319278 3 H s 26 0.231482 1 C dxz
9 -0.221930 1 C pz 13 -0.207159 1 C pz
49 -0.167868 2 O dxz 82 -0.125335 5 H s
Vector 82 Occ=0.000000D+00 E= 7.161485D+00
MO Center= 7.8D-01, -9.7D-05, -1.7D-03, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.678251 2 O dxy 54 -1.172233 2 O dxy
49 -1.103111 2 O dxz 55 0.770508 2 O dxz
25 -0.695824 1 C dxy 26 0.457364 1 C dxz
41 0.393827 2 O py 42 -0.258864 2 O pz
12 -0.253358 1 C py 28 -0.226406 1 C dyz
Vector 83 Occ=0.000000D+00 E= 7.161487D+00
MO Center= 7.8D-01, 1.0D-04, 1.7D-03, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.678248 2 O dxz 55 -1.172234 2 O dxz
48 1.103113 2 O dxy 54 -0.770508 2 O dxy
26 -0.695833 1 C dxz 25 -0.457369 1 C dxy
42 0.393829 2 O pz 41 0.258862 2 O py
13 -0.253363 1 C pz 62 0.184014 3 H s
Vector 84 Occ=0.000000D+00 E= 7.384154D+00
MO Center= 8.1D-01, 1.8D-06, 2.6D-06, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.865831 2 O s 40 -1.631210 2 O px
24 -1.545002 1 C dxx 6 -1.388163 1 C s
47 -1.210001 2 O dxx 27 -0.979197 1 C dyy
29 -0.979203 1 C dzz 53 0.964669 2 O dxx
10 0.951128 1 C s 7 -0.766561 1 C px
Vector 85 Occ=0.000000D+00 E= 8.853201D+00
MO Center= -5.3D-01, -1.3D-06, -2.6D-06, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.227925 1 C s 6 6.073627 1 C s
18 -3.190353 1 C dxx 21 -3.197225 1 C dyy
23 -3.197224 1 C dzz 27 -2.853469 1 C dyy
29 -2.853468 1 C dzz 24 -2.784087 1 C dxx
2 -1.820565 1 C s 43 -1.245049 2 O s
Vector 86 Occ=0.000000D+00 E= 1.769601D+01
MO Center= 7.9D-01, 1.6D-06, 2.6D-06, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.913904 2 O s 39 5.392634 2 O s
47 -3.297201 2 O dxx 50 -3.303478 2 O dyy
52 -3.303478 2 O dzz 53 -2.561505 2 O dxx
56 -2.560561 2 O dyy 58 -2.560561 2 O dzz
43 -2.013539 2 O s 31 -1.990864 2 O s
Vector 87 Occ=0.000000D+00 E= 3.525079D+01
MO Center= -5.4D-01, -1.2D-06, -2.6D-06, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.954792 1 C s 6 5.118145 1 C s
2 -4.514301 1 C s 27 -3.165916 1 C dyy
29 -3.165918 1 C dzz 24 -2.996447 1 C dxx
21 -2.770083 1 C dyy 23 -2.770083 1 C dzz
18 -2.707925 1 C dxx 1 2.541799 1 C s
Vector 88 Occ=0.000000D+00 E= 6.644890D+01
MO Center= 8.0D-01, 1.6D-06, 2.6D-06, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 5.360796 2 O s 39 5.107691 2 O s
31 -4.263982 2 O s 30 2.697376 2 O s
47 -2.260379 2 O dxx 50 -2.270236 2 O dyy
52 -2.270236 2 O dzz 53 -2.266812 2 O dxx
56 -2.219745 2 O dyy 58 -2.219745 2 O dzz
Final MO vectors
----------------
global array: alpha evecs[1:88,1:88], handle: -995
1 2 3 4 5 6
----------- ----------- ----------- ----------- ----------- -----------
1 0.00002 0.56522 -0.05874 -0.08934 0.00004 -0.00003
2 -0.00008 0.45541 -0.08586 -0.13518 0.00005 -0.00004
3 0.00018 0.00032 0.06672 -0.07942 -0.00005 0.00005
4 0.00000 -0.00000 -0.00000 -0.00004 -0.08305 0.16683
5 0.00000 0.00000 0.00000 0.00002 0.16683 0.08305
6 -0.00029 0.02224 0.19588 0.38522 -0.00032 0.00034
7 0.00065 0.00089 0.09092 -0.10854 -0.00009 0.00008
8 0.00000 0.00000 -0.00002 -0.00006 -0.12216 0.24546
9 -0.00000 -0.00000 0.00001 0.00003 0.24537 0.12217
10 0.00204 0.05897 0.07319 0.15977 0.00096 -0.00105
11 -0.00013 0.00163 0.01680 -0.04317 0.00003 0.00001
12 0.00000 0.00000 -0.00007 -0.00017 -0.06931 0.13940
13 -0.00000 0.00000 0.00002 0.00005 0.13914 0.06938
14 0.00809 0.00173 0.00027 0.00520 0.00096 -0.00101
15 0.00112 0.00026 0.00013 0.00079 -0.00006 0.00009
16 0.00000 -0.00000 0.00001 -0.00001 -0.01062 0.02111
17 0.00000 0.00000 -0.00000 0.00000 0.02105 0.01065
18 0.00026 -0.00905 0.02071 0.00058 -0.00001 0.00001
19 0.00000 0.00000 -0.00000 -0.00000 0.00131 -0.00261
20 0.00000 0.00000 0.00000 -0.00000 -0.00262 -0.00130
21 -0.00011 -0.00970 -0.00170 0.01043 -0.00085 0.00745
22 -0.00000 -0.00000 -0.00000 -0.00001 -0.01490 -0.00169
23 -0.00011 -0.00970 -0.00170 0.01043 0.00084 -0.00744
24 0.00025 -0.01629 0.00089 0.01602 -0.00016 0.00019
25 -0.00000 -0.00000 0.00003 0.00012 -0.00030 0.00039
26 0.00000 0.00000 -0.00001 -0.00003 0.00058 0.00029
27 -0.00053 -0.01724 -0.01590 0.02513 -0.00076 0.00578
28 0.00000 0.00000 -0.00000 0.00003 -0.01143 -0.00136
29 -0.00053 -0.01724 -0.01589 0.02512 0.00063 -0.00561
30 0.55276 -0.00005 -0.10744 0.05071 -0.00002 0.00002
31 0.46477 -0.00010 -0.16571 0.07884 -0.00004 0.00003
32 -0.00128 -0.00023 -0.05596 -0.04055 0.00013 -0.00011
33 -0.00000 0.00000 -0.00000 -0.00001 -0.05256 0.10561
34 0.00000 -0.00000 0.00000 0.00000 0.10558 0.05257
35 0.01925 0.00100 0.48478 -0.23353 0.00016 -0.00013
36 0.00081 0.00057 -0.09239 -0.05635 0.00016 -0.00013
37 0.00000 -0.00000 -0.00001 -0.00002 -0.07715 0.15503
38 -0.00000 -0.00000 0.00000 0.00001 0.15499 0.07718
39 0.02357 -0.00316 0.32663 -0.22466 -0.00003 -0.00001
40 -0.00017 0.00214 -0.04676 -0.04004 0.00024 -0.00019
41 -0.00000 0.00000 -0.00000 -0.00001 -0.06850 0.13767
42 0.00000 -0.00000 -0.00000 0.00000 0.13760 0.06852
43 -0.01024 -0.00882 0.01869 -0.03737 -0.00038 0.00038
44 0.00128 0.00285 0.00501 -0.00589 0.00013 -0.00013
45 -0.00000 -0.00000 0.00001 0.00005 -0.00977 0.01967
46 -0.00000 -0.00000 -0.00000 -0.00001 0.01972 0.00977
47 -0.00508 0.00010 0.01286 -0.00245 -0.00000 0.00000
48 0.00000 -0.00000 0.00000 0.00000 0.00325 -0.00653
49 0.00000 0.00000 -0.00000 -0.00000 -0.00654 -0.00325
50 -0.00533 -0.00009 0.00413 -0.00421 -0.00001 0.00011
51 -0.00000 0.00000 -0.00000 0.00000 -0.00022 -0.00003
52 -0.00533 -0.00009 0.00413 -0.00421 0.00002 -0.00011
53 -0.01016 -0.00157 0.03239 -0.00271 0.00001 -0.00001
54 -0.00000 0.00000 0.00000 0.00001 0.01415 -0.02846
55 -0.00000 -0.00000 -0.00000 -0.00000 -0.02843 -0.01415
56 -0.00959 0.00068 0.01024 -0.00645 0.00001 0.00028
57 0.00000 -0.00000 -0.00000 -0.00000 -0.00061 -0.00006
58 -0.00959 0.00068 0.01024 -0.00645 0.00007 -0.00034
59 0.00001 0.00004 0.01840 0.08977 -0.08623 -0.10205
60 0.00028 -0.00026 0.03557 0.11578 -0.13289 -0.15688
61 -0.00073 -0.00453 0.00195 0.03329 -0.06190 -0.07248
62 -0.00106 0.00050 -0.00001 -0.00004 0.00495 0.00641
63 -0.00005 -0.00020 0.00146 0.00232 -0.00363 -0.00430
64 0.00001 -0.00017 0.00066 0.00299 -0.00445 0.00049
65 0.00002 -0.00040 0.00154 0.00695 -0.00254 -0.00549
66 0.00007 -0.00026 0.00497 0.00162 -0.00513 -0.00594
67 -0.00003 -0.00020 0.00341 0.00473 -0.01159 0.00569
68 -0.00007 -0.00047 0.00784 0.01072 -0.00034 -0.00867
69 0.00001 0.00004 0.01840 0.08974 -0.04527 0.12569
70 0.00028 -0.00026 0.03561 0.11581 -0.06973 0.19341
71 -0.00073 -0.00453 0.00196 0.03323 -0.03248 0.08987
72 -0.00106 0.00050 -0.00003 -0.00002 0.00268 -0.00737
73 -0.00005 -0.00020 0.00146 0.00232 -0.00190 0.00529
74 -0.00002 0.00044 -0.00166 -0.00752 0.00169 -0.00609
75 -0.00000 0.00005 -0.00019 -0.00088 0.00404 0.00067
76 0.00007 -0.00026 0.00498 0.00162 -0.00269 0.00743
77 0.00007 0.00051 -0.00849 -0.01161 0.00106 -0.00751
78 0.00001 0.00006 -0.00099 -0.00135 0.01296 0.00380
79 0.00001 0.00004 0.01841 0.08980 0.13151 -0.02365
80 0.00028 -0.00026 0.03556 0.11583 0.20238 -0.03629
81 -0.00073 -0.00453 0.00194 0.03334 0.09379 -0.01671
82 -0.00106 0.00050 0.00000 -0.00005 -0.00810 0.00146
83 -0.00005 -0.00020 0.00146 0.00232 0.00554 -0.00100
84 0.00001 -0.00026 0.00100 0.00452 0.00430 0.00252
85 -0.00002 0.00035 -0.00134 -0.00607 -0.00458 0.00327
86 0.00007 -0.00026 0.00497 0.00162 0.00768 -0.00135
87 -0.00004 -0.00030 0.00511 0.00699 0.00631 0.01001
88 0.00006 0.00041 -0.00685 -0.00941 -0.00451 0.00907
7 8 9 10 11 12
----------- ----------- ----------- ----------- ----------- -----------
1 0.01830 -0.00001 0.00001 -0.02610 -0.01442 -0.00005
2 0.02726 -0.00002 0.00002 -0.03990 -0.02445 -0.00009
3 -0.16135 -0.00003 0.00002 -0.05033 0.00997 -0.00006
4 0.00012 0.03271 -0.05843 -0.00019 -0.00021 0.03473
5 -0.00005 -0.05838 -0.03274 0.00009 0.00001 -0.06775
6 -0.06906 0.00015 -0.00020 0.17112 -0.23807 -0.00052
7 -0.24015 -0.00007 0.00006 -0.06933 0.00927 -0.00007
8 0.00018 0.04630 -0.08276 -0.00024 -0.00033 0.04490
9 -0.00008 -0.08263 -0.04635 0.00011 0.00003 -0.08762
10 -0.06228 0.00035 -0.00007 0.28738 1.30372 0.00451
11 -0.14077 -0.00011 0.00005 -0.00962 0.23964 0.00063
12 0.00005 0.05482 -0.09794 0.00020 -0.00035 0.00470
13 -0.00003 -0.09774 -0.05489 0.00001 0.00018 -0.00966
14 0.00685 0.00091 -0.00065 3.79251 2.73780 0.01768
15 -0.00885 -0.00014 0.00008 -0.68141 1.30569 -0.00014
16 -0.00002 -0.00108 0.00253 -0.00047 -0.00281 0.35832
17 -0.00001 0.00235 0.00111 0.00026 0.00121 -0.70404
18 -0.01699 -0.00000 0.00000 0.00392 -0.01086 -0.00001
19 -0.00000 -0.01892 0.03376 0.00002 0.00001 -0.00079
20 -0.00000 0.03376 0.01892 -0.00001 -0.00000 0.00154
21 0.00488 0.00106 -0.00650 0.00340 0.00199 0.00014
22 0.00001 0.01300 0.00212 -0.00000 0.00000 0.00219
23 0.00488 -0.00106 0.00649 0.00341 0.00200 -0.00014
24 -0.00522 0.00006 -0.00011 0.06188 -0.18266 -0.00036
25 0.00008 -0.03949 0.07064 -0.00023 -0.00001 0.01600
26 -0.00002 0.07050 0.03950 0.00007 -0.00003 -0.03115
27 0.01631 0.00159 -0.00923 0.02468 -0.16206 -0.00311
28 0.00002 0.01822 0.00306 0.00002 -0.00001 -0.04142
29 0.01630 -0.00150 0.00907 0.02463 -0.16214 0.00220
30 -0.03496 0.00000 -0.00000 -0.00920 0.02584 0.00002
31 -0.05441 0.00000 -0.00000 -0.01468 0.03832 0.00002
32 0.22770 0.00002 -0.00001 0.02487 0.00442 0.00004
33 0.00009 -0.12399 0.22129 0.00003 0.00005 0.00180
34 -0.00004 0.22130 0.12399 -0.00001 -0.00003 -0.00348
35 0.15145 -0.00002 0.00001 0.05003 -0.20638 -0.00020
36 0.33154 0.00003 -0.00003 0.03493 0.01138 0.00005
37 0.00013 -0.18048 0.32210 0.00004 0.00006 0.00076
38 -0.00005 0.32212 0.18047 -0.00002 -0.00004 -0.00140
39 0.25720 -0.00006 0.00008 0.03015 0.11359 0.00032
40 0.26216 0.00004 -0.00006 0.08939 0.00495 0.00035
41 0.00011 -0.18622 0.33236 0.00007 0.00011 0.01231
42 -0.00005 0.33239 0.18623 -0.00002 -0.00005 -0.02409
43 0.13868 0.00001 -0.00003 -0.19164 -2.10022 -0.00546
44 0.04670 -0.00002 0.00004 0.08695 0.56439 0.00134
45 0.00005 -0.09858 0.17580 -0.00022 0.00020 -0.05633
46 -0.00001 0.17580 0.09857 0.00002 -0.00015 0.11104
47 -0.00563 -0.00000 0.00000 0.00120 -0.00436 -0.00000
48 -0.00001 0.00171 -0.00305 0.00000 0.00001 -0.00115
49 0.00000 -0.00305 -0.00171 -0.00000 -0.00000 0.00225
50 0.00687 0.00002 -0.00014 0.00034 -0.00412 -0.00003
51 0.00000 0.00029 0.00005 0.00000 0.00000 -0.00033
52 0.00687 -0.00002 0.00015 0.00034 -0.00412 0.00001
53 -0.01891 -0.00001 0.00000 -0.00105 -0.04939 -0.00011
54 -0.00002 0.00992 -0.01768 0.00001 0.00002 -0.00569
55 0.00001 -0.01770 -0.00992 -0.00001 0.00000 0.01109
56 0.00604 0.00012 -0.00079 0.00220 -0.04897 -0.00007
57 -0.00000 0.00157 0.00025 0.00000 0.00001 0.00006
58 0.00604 -0.00013 0.00079 0.00220 -0.04897 -0.00009
59 0.03955 0.06444 0.08428 0.00139 -0.00066 0.01152
60 0.04895 0.10054 0.13139 0.01148 0.02735 0.02366
61 0.02446 0.12387 0.16243 -0.29341 -0.11759 0.21204
62 0.00173 0.03142 0.04126 -1.44785 -0.43094 -2.20987
63 -0.00150 0.00118 0.00153 0.00123 0.00304 0.00051
64 0.00119 0.00264 -0.00003 0.00199 -0.00038 0.00137
65 0.00276 0.00151 0.00347 0.00456 -0.00087 0.00056
66 -0.00691 0.00032 0.00044 -0.00146 0.02225 0.01947
67 0.00026 0.00218 -0.00164 0.00436 0.00657 0.01513
68 0.00046 -0.00112 0.00053 0.01064 0.01517 0.03025
69 0.03962 0.04078 -0.09796 0.00134 -0.00073 0.00636
70 0.04910 0.06350 -0.15263 0.01108 0.02726 0.01312
71 0.02446 0.07812 -0.18844 -0.29387 -0.11831 0.11695
72 0.00178 0.01952 -0.04796 -1.44304 -0.41913 -1.21350
73 -0.00150 0.00075 -0.00179 0.00123 0.00303 0.00028
74 -0.00300 -0.00129 0.00377 -0.00493 0.00095 -0.00043
75 -0.00035 -0.00229 -0.00045 -0.00057 0.00012 -0.00129
76 -0.00690 0.00016 -0.00048 -0.00152 0.02215 0.01075
77 -0.00051 0.00047 -0.00016 -0.01136 -0.01630 -0.01823
78 -0.00006 -0.00266 -0.00122 -0.00132 -0.00191 -0.00461
79 0.03949 -0.10519 0.01366 0.00145 -0.00066 -0.01788
80 0.04885 -0.16415 0.02132 0.01175 0.02726 -0.03656
81 0.02446 -0.20297 0.02667 -0.29309 -0.11828 -0.33414
82 0.00174 -0.05151 0.00711 -1.45279 -0.43599 3.40958
83 -0.00150 -0.00191 0.00024 0.00124 0.00304 -0.00076
84 0.00180 -0.00261 -0.00152 0.00298 -0.00057 -0.00114
85 -0.00241 0.00300 -0.00177 -0.00401 0.00075 0.00117
86 -0.00691 -0.00054 0.00010 -0.00140 0.02225 -0.03024
87 0.00030 -0.00013 -0.00239 0.00691 0.00991 -0.03161
88 -0.00042 -0.00034 -0.00179 -0.00931 -0.01321 0.04169
13 14 15 16 17 18
----------- ----------- ----------- ----------- ----------- -----------
1 0.00006 0.00005 -0.00004 0.04160 -0.01807 0.00003
2 0.00011 0.00007 -0.00006 0.06944 -0.03735 0.00005
3 0.00004 0.00006 -0.00003 0.05821 0.02146 0.00006
4 -0.06775 0.00217 -0.00087 0.00016 -0.00001 -0.14244
5 -0.03471 0.00080 0.00236 -0.00008 0.00003 -0.03490
6 0.00100 -0.00158 0.00096 0.00010 -1.47264 0.00058
7 0.00005 0.00006 -0.00006 0.08971 -0.01882 0.00007
8 -0.08755 0.01132 -0.00446 0.00026 0.00002 -0.28124
9 -0.04487 0.00427 0.01189 -0.00013 0.00003 -0.06893
10 -0.00643 0.00695 -0.00447 -0.80103 6.45626 -0.00269
11 -0.00077 0.00036 -0.00016 0.49930 0.37246 0.00044
12 -0.00919 -0.03805 0.01357 0.00095 0.00040 -1.82842
13 -0.00446 -0.01523 -0.03303 -0.00062 -0.00000 -0.44772
14 -0.01955 0.03259 -0.02525 13.88673 5.07493 0.00763
15 -0.00117 -0.00414 0.00352 -1.69281 -1.22379 -0.00141
16 -0.70229 -3.93425 1.51223 0.00697 0.00159 -0.08670
17 -0.35744 -1.51288 -3.93282 -0.00220 -0.00014 -0.02086
18 0.00002 -0.00001 -0.00000 0.00051 -0.01105 -0.00000
19 0.00154 0.00147 -0.00058 -0.00002 0.00001 -0.01610
20 0.00079 0.00057 0.00151 0.00000 -0.00000 -0.00394
21 -0.00109 0.00631 -0.00011 0.00001 -0.01878 0.01135
22 0.00029 -0.00024 -0.01266 -0.00003 -0.00000 0.00248
23 0.00110 -0.00636 0.00014 0.00004 -0.01878 -0.01133
24 0.00070 -0.00075 0.00036 0.17904 -0.86455 0.00046
25 -0.03136 -0.00783 0.00329 0.00015 -0.00015 0.26804
26 -0.01606 -0.00291 -0.00891 0.00002 0.00005 0.06569
27 0.02149 0.02997 -0.00010 0.11017 -0.89915 -0.08729
28 -0.00530 -0.00106 -0.06213 0.00003 0.00001 -0.01930
29 -0.02004 -0.03145 0.00095 0.11023 -0.89911 0.08815
30 -0.00005 -0.00000 0.00001 0.00376 0.01269 0.00001
31 -0.00006 -0.00001 0.00002 0.00417 0.02355 0.00002
32 -0.00004 -0.00005 0.00002 -0.02770 -0.06492 -0.00001
33 -0.00350 0.05171 -0.01998 -0.00016 -0.00001 -0.01539
34 -0.00183 0.01994 0.05181 0.00005 -0.00003 -0.00371
35 0.00042 -0.00005 -0.00003 -0.05761 -0.01361 -0.00002
36 -0.00004 -0.00010 0.00007 -0.03483 -0.06959 0.00000
37 -0.00145 0.08765 -0.03382 -0.00026 -0.00001 -0.01281
38 -0.00080 0.03378 0.08775 0.00008 -0.00004 -0.00307
39 -0.00042 0.00028 -0.00012 0.04569 -0.39718 -0.00053
40 -0.00026 0.00019 -0.00031 0.05013 -0.30624 0.00001
41 -0.02408 0.04132 -0.01623 -0.00025 0.00002 -0.08375
42 -0.01236 0.01607 0.04178 0.00004 -0.00009 -0.02030
43 0.00745 -0.00673 0.00460 -2.20595 -2.21209 0.00012
44 -0.00200 0.00180 -0.00079 0.54808 2.50007 0.00022
45 0.11064 0.51506 -0.19681 -0.00098 -0.00043 1.10009
46 0.05621 0.19796 0.51170 0.00055 0.00023 0.26874
47 0.00001 -0.00000 0.00000 -0.00133 0.00361 0.00000
48 0.00225 -0.00110 0.00043 -0.00000 0.00000 0.00912
49 0.00115 -0.00042 -0.00113 0.00000 -0.00000 0.00223
50 0.00018 0.00079 -0.00001 -0.00190 0.00072 -0.00028
51 -0.00004 -0.00003 -0.00159 -0.00000 -0.00000 -0.00006
52 -0.00015 -0.00080 0.00002 -0.00189 0.00072 0.00028
53 0.00015 -0.00007 0.00006 -0.04328 0.07054 0.00002
54 0.01107 -0.00486 0.00189 0.00002 -0.00001 0.03178
55 0.00569 -0.00187 -0.00490 0.00001 0.00001 0.00779
56 0.00010 0.00374 -0.00007 -0.01967 0.02356 0.01319
57 0.00002 -0.00014 -0.00746 -0.00002 -0.00000 0.00288
58 0.00016 -0.00381 0.00008 -0.01966 0.02356 -0.01312
59 0.01400 -0.02513 -0.02564 -0.00443 -0.01992 -0.02578
60 0.02863 0.05430 0.05684 0.12887 0.04962 -0.32558
61 0.26336 -0.77501 -0.77779 -0.90960 -1.18236 -1.47442
62 -2.66297 -3.84898 -3.92533 -3.43022 -0.96594 1.29435
63 0.00059 0.00125 0.00123 0.00018 -0.00254 0.00642
64 -0.00026 -0.00140 0.00281 -0.00171 0.00018 -0.00446
65 0.00149 0.00263 0.00082 -0.00392 0.00037 0.01089
66 0.02366 -0.00006 0.00059 -0.02436 -0.00423 -0.06081
67 0.01462 -0.01932 0.01574 -0.01051 0.01811 -0.01542
68 0.03832 0.00328 -0.01114 -0.02519 0.04237 -0.09366
69 -0.01697 0.03475 -0.00890 -0.00453 -0.01994 0.04240
70 -0.03497 -0.07518 0.01961 0.12948 0.04951 0.53597
71 -0.31444 1.06117 -0.26989 -0.91463 -1.18355 2.42461
72 3.24703 5.31631 -1.35665 -3.43682 -0.96787 -2.13402
73 -0.00074 -0.00171 0.00044 0.00019 -0.00254 -0.01057
74 0.00159 0.00265 -0.00028 0.00421 -0.00041 0.01362
75 -0.00028 -0.00052 -0.00319 0.00048 -0.00005 0.00027
76 -0.02874 -0.00025 0.00017 -0.02439 -0.00424 0.10007
77 0.04963 -0.00533 0.00440 0.02726 -0.04572 -0.15087
78 0.00491 -0.00723 -0.02564 0.00315 -0.00534 -0.01387
79 0.00299 -0.00969 0.03458 -0.00435 -0.01992 -0.01664
80 0.00606 0.02099 -0.07643 0.12872 0.04979 -0.21021
81 0.05697 -0.29952 1.05831 -0.90507 -1.18275 -0.95054
82 -0.57023 -1.48910 5.29896 -3.42673 -0.96487 0.83324
83 0.00012 0.00048 -0.00167 0.00016 -0.00253 0.00414
84 -0.00089 -0.00208 -0.00219 -0.00256 0.00025 -0.00463
85 -0.00100 -0.00243 0.00152 0.00346 -0.00033 -0.01006
86 0.00503 -0.00007 -0.00050 -0.02431 -0.00424 -0.03928
87 0.00317 -0.02176 -0.00250 -0.01619 0.02751 -0.01407
88 -0.00850 -0.01398 -0.00895 0.02182 -0.03702 0.06359
19 20 21 22 23 24
----------- ----------- ----------- ----------- ----------- -----------
1 -0.00002 -0.00005 0.00000 -0.03292 -0.00069 -0.04703
2 -0.00004 -0.00008 0.00000 -0.05473 -0.00595 -0.08188
3 -0.00003 -0.00007 0.00003 -0.03034 -0.10688 0.07195
4 0.03505 -0.09252 -0.04991 0.00029 -0.00003 -0.00004
5 -0.14266 0.04959 -0.09245 -0.00017 -0.00002 0.00001
6 -0.00036 0.00183 0.00036 0.52176 -0.94823 -1.36185
7 -0.00005 -0.00018 0.00003 -0.04053 -0.23377 0.24131
8 0.06914 -0.14774 -0.07966 0.00037 -0.00006 -0.00008
9 -0.28157 0.07915 -0.14767 -0.00027 -0.00004 0.00000
10 0.00153 0.00015 -0.00079 0.31491 4.32700 9.19349
11 0.00007 -0.00428 0.00026 -1.38188 -1.71150 3.28282
12 0.44741 -0.09630 -0.05182 -0.00020 -0.00057 -0.00037
13 -1.82774 0.04878 -0.09581 -0.00032 -0.00007 0.00016
14 -0.00971 0.02573 0.00061 5.71136 11.26334 13.27546
15 0.00168 -0.00721 -0.00072 -2.23304 0.07500 -0.65628
16 0.02212 2.24323 1.21065 -0.00436 0.00202 0.00124
17 -0.09157 -1.21295 2.24420 0.00213 0.00003 -0.00074
18 0.00000 -0.00001 -0.00000 -0.00757 0.02102 -0.03658
19 0.00393 0.00638 0.00345 -0.00001 -0.00000 -0.00002
20 -0.01609 -0.00348 0.00639 0.00000 -0.00000 0.00001
21 0.00123 -0.00014 -0.00018 0.00938 -0.02352 0.00582
22 -0.02271 -0.00043 0.00036 -0.00000 0.00000 0.00001
23 -0.00125 0.00019 0.00020 0.00938 -0.02353 0.00582
24 -0.00031 0.00069 0.00025 0.11646 -0.57831 -0.65848
25 -0.06543 -0.11033 -0.05967 0.00045 0.00016 0.00003
26 0.26769 0.05982 -0.11030 -0.00016 -0.00005 0.00001
27 -0.00998 0.01742 0.01842 0.25171 -0.50447 -0.95819
28 0.17511 0.03640 -0.03250 -0.00029 -0.00014 0.00001
29 0.00939 -0.01524 -0.01801 0.25202 -0.50429 -0.95823
30 -0.00001 0.00007 0.00001 0.02936 -0.03517 0.00333
31 -0.00002 0.00012 0.00002 0.05492 -0.06806 -0.00027
32 -0.00000 0.00009 0.00000 0.04488 -0.05531 0.16599
33 0.00350 0.12118 0.06536 -0.00033 -0.00004 0.00003
34 -0.01507 -0.06536 0.12117 0.00016 0.00005 -0.00002
35 0.00002 0.00022 0.00008 0.06930 -0.21459 -0.02926
36 -0.00001 0.00012 0.00001 0.06343 -0.09348 0.20381
37 0.00281 0.12473 0.06727 -0.00035 -0.00007 0.00003
38 -0.01239 -0.06725 0.12472 0.00017 0.00006 -0.00001
39 0.00036 -0.00332 -0.00088 -1.38941 2.74165 -0.54076
40 -0.00005 0.00018 0.00010 0.06176 -0.39935 1.36491
41 0.01961 0.53744 0.28994 -0.00137 -0.00007 0.00014
42 -0.08287 -0.29003 0.53746 0.00065 0.00018 -0.00008
43 -0.00010 0.00944 0.00112 3.98701 -4.58872 -9.30196
44 0.00025 -0.00483 0.00003 -1.66351 0.13695 2.63732
45 -0.26716 -1.65340 -0.89202 0.00427 0.00015 -0.00016
46 1.09839 0.89433 -1.65396 -0.00186 -0.00045 0.00018
47 0.00000 0.00000 0.00000 0.00183 -0.01138 0.00632
48 -0.00223 -0.00024 -0.00013 0.00000 0.00000 0.00001
49 0.00911 0.00015 -0.00024 0.00000 -0.00000 -0.00000
50 -0.00003 0.00034 0.00036 0.00567 -0.00521 -0.00988
51 0.00056 0.00072 -0.00065 -0.00000 -0.00000 -0.00000
52 0.00003 -0.00031 -0.00036 0.00567 -0.00521 -0.00988
53 -0.00000 0.00030 0.00007 0.12768 -0.21083 -0.09505
54 -0.00778 -0.01808 -0.00977 0.00003 0.00002 0.00002
55 0.03180 0.00982 -0.01809 -0.00001 -0.00000 0.00000
56 0.00142 -0.00168 -0.00221 0.14356 -0.24336 -0.02429
57 -0.02626 -0.00463 0.00410 0.00001 0.00000 -0.00000
58 -0.00147 0.00240 0.00238 0.14354 -0.24337 -0.02429
59 -0.03415 0.00084 -0.01188 -0.03196 -0.02238 -0.01792
60 -0.43017 -0.02079 0.22385 -0.18578 -0.14588 0.25311
61 -1.94998 0.07293 -0.98583 -2.70508 -2.69416 -1.73145
62 1.71078 -0.31729 3.56819 -1.14278 -1.68320 -2.26456
63 0.00849 -0.00060 0.00726 0.00375 -0.00648 0.01428
64 0.01019 0.00079 0.00386 0.00574 0.00433 -0.00112
65 0.00749 -0.00116 0.00863 0.01330 0.01000 -0.00258
66 -0.08026 -0.00195 0.01950 -0.00218 -0.02324 0.00499
67 -0.06432 -0.02460 0.00740 -0.05208 -0.01697 0.03182
68 -0.10475 0.00750 0.02336 -0.12071 -0.03905 0.07356
69 -0.00529 0.00974 0.00687 -0.03202 -0.02238 -0.01791
70 -0.06609 -0.18452 -0.12885 -0.18476 -0.14537 0.25358
71 -0.30306 0.80303 0.56775 -2.70735 -2.69419 -1.73212
72 0.26824 -2.93898 -2.05543 -1.13703 -1.68683 -2.26527
73 0.00132 -0.00596 -0.00418 0.00376 -0.00649 0.01429
74 -0.00047 0.00776 0.00529 -0.01441 -0.01082 0.00279
75 -0.01061 0.00019 0.00160 -0.00167 -0.00126 0.00033
76 -0.01235 -0.01621 -0.01124 -0.00205 -0.02314 0.00483
77 0.01528 0.01879 0.01649 0.13039 0.04223 -0.07963
78 0.03061 0.01714 -0.01923 0.01507 0.00486 -0.00931
79 0.03948 -0.01079 0.00502 -0.03187 -0.02234 -0.01796
80 0.49623 0.20370 -0.09497 -0.18665 -0.14616 0.25244
81 2.25620 -0.90285 0.41790 -2.70089 -2.69293 -1.73014
82 -1.97188 3.24073 -1.51364 -1.15062 -1.68334 -2.26352
83 -0.00981 0.00661 -0.00308 0.00372 -0.00649 0.01427
84 -0.01081 0.00553 -0.00153 0.00861 0.00650 -0.00169
85 0.00766 -0.00664 0.00385 -0.01160 -0.00874 0.00226
86 0.09258 0.01773 -0.00832 -0.00225 -0.02328 0.00509
87 0.09277 0.00444 -0.02489 -0.07834 -0.02538 0.04798
88 -0.10607 -0.02386 -0.00557 0.10562 0.03415 -0.06427
25 26 27 28 29 30
----------- ----------- ----------- ----------- ----------- -----------
1 -0.00002 0.00002 0.07607 0.00024 -0.00016 0.04425
2 -0.00001 0.00002 0.09001 0.00029 -0.00019 0.06747
3 -0.00001 -0.00003 0.09464 0.00010 -0.00016 -0.30001
4 0.02770 -0.00955 0.00087 -0.23537 0.05110 0.00143
5 0.00942 0.02794 -0.00040 -0.05116 -0.23539 -0.00026
6 0.00238 -0.00152 -6.25398 -0.01723 0.01240 -2.35568
7 -0.00003 -0.00006 0.14608 0.00008 -0.00022 -0.45207
8 0.00057 -0.00038 0.00096 -0.28394 0.06169 0.00137
9 0.00018 0.00092 -0.00045 -0.06173 -0.28402 -0.00024
10 -0.00683 0.00366 20.07783 0.05419 -0.03908 7.29637
11 0.00030 -0.00034 -0.66131 -0.00090 0.00161 4.62036
12 0.66461 -0.22517 -0.01209 2.74748 -0.59593 -0.03070
13 0.22562 0.66390 0.00550 0.59601 2.74999 0.00596
14 0.00984 -0.00920 3.83965 0.01459 -0.00851 5.90623
15 -0.00121 0.00106 -0.25760 -0.00160 0.00077 -0.97896
16 -1.78134 0.60593 0.00515 -1.55868 0.33822 0.00474
17 -0.60617 -1.78069 -0.00239 -0.33811 -1.55892 -0.00075
18 0.00001 -0.00000 -0.07919 -0.00023 0.00017 -0.02492
19 0.02642 -0.00899 0.00001 -0.01900 0.00414 -0.00035
20 0.00898 0.02644 -0.00000 -0.00415 -0.01896 0.00007
21 -0.02333 -0.00051 -0.06473 -0.00652 -0.00073 -0.01997
22 -0.00097 0.04675 0.00001 -0.00175 0.01281 -0.00007
23 0.02340 0.00046 -0.06474 0.00617 0.00099 -0.01986
24 0.00160 -0.00094 -3.50768 -0.00922 0.00690 -0.46727
25 -0.03784 0.01240 0.00406 -1.04586 0.22704 0.00549
26 -0.01275 -0.03708 -0.00180 -0.22723 -1.04618 -0.00098
27 -0.08590 -0.00254 -3.20670 0.30152 0.04857 -1.50556
28 -0.00365 0.17427 -0.00221 0.08417 -0.62113 -0.00453
29 0.08824 0.00106 -3.20438 -0.31948 -0.03584 -1.49824
30 -0.00001 -0.00000 -0.00438 -0.00003 0.00001 -0.03446
31 -0.00002 0.00000 -0.00398 -0.00005 0.00001 -0.04615
32 -0.00001 -0.00003 0.02726 -0.00004 -0.00003 -0.14677
33 -0.07028 0.02394 -0.00007 0.02573 -0.00560 0.00045
34 -0.02391 -0.07033 0.00003 0.00563 0.02565 -0.00009
35 -0.00020 0.00021 0.08539 0.00042 -0.00010 0.70876
36 0.00005 -0.00009 0.01790 -0.00006 -0.00004 -0.20469
37 -0.08534 0.02910 -0.00026 0.07332 -0.01593 0.00052
38 -0.02904 -0.08546 0.00011 0.01598 0.07318 -0.00011
39 0.00080 -0.00074 0.07795 -0.00033 -0.00054 -3.31323
40 0.00005 -0.00013 -0.23658 -0.00087 0.00075 0.73275
41 -0.28865 0.09822 0.00052 -0.10962 0.02373 0.00211
42 -0.09819 -0.28870 -0.00026 -0.02365 -0.10984 -0.00042
43 -0.00111 0.00173 -4.14432 -0.01159 0.00772 -4.64527
44 -0.00009 -0.00010 1.48400 0.00438 -0.00279 2.26413
45 0.47937 -0.16314 0.00024 0.17621 -0.03832 0.00483
46 0.16318 0.47899 -0.00008 0.03826 0.17568 -0.00101
47 -0.00000 0.00000 -0.00683 -0.00002 0.00002 0.00541
48 -0.00580 0.00198 -0.00001 0.00671 -0.00146 0.00005
49 -0.00197 -0.00581 0.00001 0.00146 0.00670 -0.00001
50 0.00070 0.00002 0.00739 0.00263 0.00034 0.01414
51 0.00003 -0.00141 -0.00002 0.00070 -0.00520 -0.00002
52 -0.00071 -0.00001 0.00740 -0.00257 -0.00037 0.01417
53 -0.00014 0.00012 0.05117 0.00013 -0.00006 0.11813
54 -0.01252 0.00429 -0.00019 0.08169 -0.01776 0.00056
55 -0.00426 -0.01260 0.00009 0.01777 0.08161 -0.00012
56 -0.01350 -0.00016 0.03603 -0.03962 -0.00542 0.34460
57 -0.00056 0.02669 0.00017 -0.01079 0.07959 -0.00012
58 0.01323 0.00041 0.03586 0.03994 0.00536 0.34477
59 0.06882 0.07620 0.06307 -0.06047 -0.08469 0.00525
60 0.82706 0.91301 0.16163 0.44633 0.62322 0.93128
61 -1.40571 -1.55100 -3.39488 1.34457 1.90009 -0.52730
62 -0.69914 -0.76870 -0.10318 -1.68346 -2.35104 -1.14413
63 0.00180 0.00199 -0.00638 -0.01263 -0.01758 0.00897
64 0.00664 0.00366 -0.00316 -0.00386 -0.00009 -0.00362
65 0.01033 0.01296 -0.00724 -0.00208 -0.00516 -0.00777
66 -0.01264 -0.01435 0.02360 0.32742 0.45690 0.01769
67 0.06502 -0.10388 -0.02998 0.18260 0.09864 0.10292
68 -0.08953 -0.02288 -0.07079 0.21983 0.37562 0.22768
69 -0.10034 0.02158 0.06270 0.10384 -0.01028 0.00468
70 -1.20380 0.25828 0.16479 -0.76039 0.07375 0.94542
71 2.04519 -0.43968 -3.38581 -2.32645 0.23316 -0.50661
72 1.01433 -0.21603 -0.11277 2.87619 -0.28070 -1.15954
73 -0.00262 0.00057 -0.00644 0.02155 -0.00210 0.00911
74 0.01742 -0.00407 0.00787 -0.00576 0.00092 0.00862
75 0.00260 0.00220 0.00093 -0.00100 -0.00321 0.00109
76 0.01856 -0.00416 0.02521 -0.55934 0.05483 0.01649
77 -0.08444 0.00308 0.07446 0.46526 -0.05699 -0.25527
78 0.01725 0.12642 0.00856 0.06399 0.09261 -0.03119
79 0.03151 -0.09779 0.06343 -0.04276 0.09456 0.00550
80 0.37863 -1.17291 0.15805 0.31783 -0.69869 0.92483
81 -0.64245 1.99442 -3.40395 0.95157 -2.11196 -0.53654
82 -0.32136 0.99019 -0.09308 -1.19609 2.63289 -1.13765
83 0.00081 -0.00257 -0.00633 -0.00898 0.01973 0.00890
84 0.00532 -0.00960 -0.00471 -0.00394 0.00209 -0.00522
85 -0.00295 0.01426 0.00631 0.00012 -0.00512 0.00672
86 -0.00563 0.01836 0.02196 0.23245 -0.51202 0.01843
87 0.08296 0.07957 -0.04699 0.18904 -0.22348 0.14952
88 0.09389 -0.04072 0.06340 -0.10199 0.36883 -0.19597
31 32 33 34 35 36
----------- ----------- ----------- ----------- ----------- -----------
1 0.00048 -0.00015 -0.01084 -0.00003 0.00000 -0.00001
2 0.00074 -0.00023 -0.03254 -0.00006 0.00001 -0.00002
3 -0.00248 0.00062 -0.10069 -0.00005 -0.00000 -0.00001
4 -0.14062 0.00793 -0.00030 -0.00004 -0.00150 0.00059
5 -0.00787 -0.14054 0.00008 -0.00010 -0.00058 -0.00150
6 -0.02324 0.00711 -3.36116 -0.00000 -0.00060 0.00050
7 -0.00386 0.00098 -0.05410 -0.00012 -0.00021 -0.00011
8 -0.13651 0.00779 -0.00038 -0.00009 -0.04871 0.01979
9 -0.00759 -0.13658 0.00009 -0.00015 -0.01985 -0.04853
10 0.07224 -0.02209 9.28422 0.00130 -0.00165 0.00060
11 0.03844 -0.00967 2.04121 -0.00024 -0.00064 0.00080
12 3.12286 -0.17616 0.00494 0.00043 0.04538 -0.01698
13 0.17650 3.12047 -0.00161 0.00298 0.01853 0.04548
14 0.06884 -0.02094 -6.30493 0.00088 -0.00070 0.00105
15 -0.01104 0.00331 1.24639 -0.00021 0.00018 -0.00015
16 -0.39754 0.02170 -0.00148 -0.00009 -0.01951 0.00811
17 -0.02222 -0.39579 0.00048 -0.00047 -0.00805 -0.01991
18 -0.00029 0.00009 -0.03243 0.00001 -0.00002 0.00001
19 0.04022 -0.00228 0.00005 0.00000 -0.00935 0.00382
20 0.00229 0.04021 -0.00002 0.00002 -0.00382 -0.00931
21 0.00727 0.00230 -0.03672 -0.00001 0.01337 -0.00053
22 0.00448 -0.01494 -0.00001 0.00001 -0.00107 -0.02665
23 -0.00765 -0.00218 -0.03671 -0.00000 -0.01338 0.00054
24 -0.00539 0.00198 -1.71987 -0.00027 -0.00080 0.00008
25 -0.51149 0.02848 -0.00070 -0.00063 1.38021 -0.56649
26 -0.02855 -0.51040 0.00016 -0.00021 0.56582 1.38138
27 0.40875 0.13151 -1.96835 -0.00056 -1.05548 0.04280
28 0.25444 -0.84579 0.00075 0.00037 0.08438 2.10958
29 -0.43742 -0.12305 -1.96933 0.00015 1.05518 -0.04222
30 -0.00033 0.00009 0.01242 0.00000 0.00000 0.00000
31 -0.00044 0.00012 0.01975 0.00000 0.00000 0.00000
32 -0.00130 0.00034 0.02500 0.00000 0.00003 0.00001
33 -0.04935 0.00279 -0.00009 -0.00000 0.00063 -0.00035
34 -0.00282 -0.04933 0.00004 -0.00010 0.00026 0.00069
35 0.00616 -0.00162 -0.06753 0.00003 -0.00047 0.00017
36 -0.00175 0.00046 0.04794 -0.00002 0.00014 -0.00002
37 -0.06055 0.00343 -0.00013 -0.00002 0.04854 -0.02017
38 -0.00347 -0.06055 0.00006 -0.00021 0.01991 0.04880
39 -0.02743 0.00693 -0.74841 -0.00007 0.00251 -0.00090
40 0.00557 -0.00128 0.27504 -0.00003 -0.00132 0.00032
41 -0.21985 0.01244 -0.00033 0.00019 -0.55379 0.22748
42 -0.01253 -0.21972 0.00013 -0.00011 -0.22706 -0.55475
43 -0.04323 0.01200 -2.86648 0.00010 0.00018 -0.00053
44 0.02013 -0.00543 1.50066 -0.00007 0.00012 0.00015
45 -0.52998 0.03024 -0.00067 -0.00011 0.21175 -0.08741
46 -0.03009 -0.53023 0.00024 -0.00036 0.08688 0.21241
47 0.00004 -0.00001 -0.00664 0.00000 -0.00002 0.00000
48 -0.00623 0.00036 -0.00001 0.00001 -0.02350 0.00964
49 -0.00036 -0.00624 0.00000 -0.00001 -0.00963 -0.02352
50 0.00185 0.00048 0.00141 0.00000 -0.00392 0.00016
51 0.00103 -0.00343 0.00000 0.00000 0.00031 0.00785
52 -0.00158 -0.00055 0.00140 0.00000 0.00393 -0.00016
53 0.00101 -0.00027 -0.05754 0.00004 -0.00017 0.00008
54 -0.06459 0.00368 -0.00009 -0.00001 -0.00118 0.00055
55 -0.00370 -0.06460 0.00004 -0.00003 -0.00050 -0.00136
56 0.01654 0.00333 0.01377 -0.00003 -0.15406 0.00627
57 0.00814 -0.02726 0.00000 0.00013 0.01232 0.30756
58 -0.01069 -0.00485 0.01378 0.00008 0.15360 -0.00609
59 -0.01954 -0.03967 -0.11046 -0.00010 0.00750 0.00730
60 0.55186 1.07914 -0.62383 0.00076 -0.92812 -0.90844
61 0.78341 1.59158 1.90087 0.00030 0.49650 0.48542
62 -0.55383 -1.07680 1.21426 -0.00093 -0.16986 -0.16676
63 0.00628 0.01240 -0.00560 -0.00002 -0.02111 -0.02063
64 0.01911 -0.01457 -0.01030 -0.03521 0.00965 -0.02700
65 -0.01384 -0.00475 -0.02390 0.01524 -0.02786 -0.01148
66 -0.06837 -0.13739 0.06772 0.00045 0.21645 0.21184
67 -0.26818 0.41756 0.18632 0.69921 -0.40326 0.42869
68 0.42937 0.44229 0.43252 -0.30182 0.19925 -0.16082
69 0.04441 0.00257 -0.11040 -0.00006 -0.01004 0.00286
70 -1.19895 -0.07545 -0.62600 -0.00033 1.25150 -0.35086
71 -1.78353 -0.10173 1.89868 -0.00064 -0.66782 0.18691
72 1.19529 0.07657 1.21692 0.00008 0.22890 -0.06435
73 -0.01378 -0.00084 -0.00562 -0.00000 0.02843 -0.00792
74 -0.01102 -0.00366 0.02582 0.00443 -0.02996 0.00499
75 -0.00283 0.02546 0.00301 -0.03805 0.00420 0.02812
76 0.15329 0.00881 0.06787 -0.00003 -0.29141 0.08092
77 0.62945 0.09215 -0.46663 -0.08811 0.05044 0.06271
78 0.10136 -0.45726 -0.05441 0.75540 -0.16808 -0.61469
79 -0.02420 0.03681 -0.11046 -0.00007 0.00254 -0.01021
80 0.67690 -1.01240 -0.62215 -0.00069 -0.32225 1.25880
81 0.96754 -1.47742 1.90235 -0.00123 0.17233 -0.67297
82 -0.67973 1.01149 1.21238 0.00047 -0.05871 0.23057
83 0.00771 -0.01161 -0.00558 0.00003 -0.00732 0.02860
84 0.01349 0.01702 -0.01554 0.03081 0.01756 0.02326
85 0.01789 0.00084 0.02090 0.02293 0.02249 -0.01942
86 -0.08388 0.12827 0.06754 -0.00049 0.07515 -0.29369
87 -0.10050 -0.52437 0.28163 -0.61137 -0.49366 -0.14665
88 -0.51619 0.27554 -0.37857 -0.45498 -0.37745 -0.06995
37 38 39 40 41 42
----------- ----------- ----------- ----------- ----------- -----------
1 0.01899 0.00002 0.00006 0.01089 -0.00001 0.00000
2 0.03529 0.00004 0.00012 0.01947 -0.00001 0.00000
3 0.00019 -0.00001 -0.00007 -0.02611 0.00001 -0.00002
4 -0.00008 0.02526 0.03988 -0.00006 0.02028 -0.00230
5 0.00003 0.03986 -0.02519 -0.00001 0.00228 0.02029
6 -0.35931 -0.00133 -0.00317 -1.10017 0.00004 -0.00002
7 0.85392 -0.00004 0.00024 -0.38787 -0.00009 0.00004
8 -0.00023 0.07083 0.11173 -0.00021 0.05926 -0.00682
9 0.00006 0.11168 -0.07044 0.00001 0.00669 0.05945
10 7.96456 0.00303 0.00992 0.03478 -0.00075 0.00065
11 3.57226 0.00199 0.00287 -0.08063 0.00099 -0.00081
12 -0.00239 1.20220 1.89749 -0.00382 -0.89154 0.09891
13 0.00069 1.89768 -1.20198 0.00018 -0.09937 -0.89183
14 5.27395 0.00657 0.01416 5.20160 0.00067 -0.00030
15 -0.21619 0.00039 0.00087 0.55755 0.00004 -0.00002
16 0.00011 0.01620 0.02594 -0.00035 1.29073 -0.14394
17 -0.00009 0.02617 -0.01650 0.00015 0.14393 1.29089
18 0.05763 0.00001 0.00002 -0.01469 0.00000 -0.00000
19 -0.00002 0.00909 0.01438 -0.00003 -0.00647 0.00071
20 0.00000 0.01438 -0.00909 0.00000 -0.00072 -0.00646
21 -0.01232 0.00224 0.00171 -0.00262 0.00531 0.00129
22 -0.00000 -0.00347 0.00453 -0.00000 0.00257 -0.01061
23 -0.01233 -0.00226 -0.00176 -0.00261 -0.00530 -0.00129
24 1.45630 -0.00065 -0.00026 -0.94591 -0.00034 0.00029
25 0.00134 -0.29427 -0.46451 0.00035 -1.37948 0.15368
26 0.00000 -0.46553 0.29265 -0.00019 -0.15386 -1.37811
27 -0.59379 0.43142 0.33191 -0.37231 -0.64734 -0.15711
28 -0.00068 -0.66726 0.86269 -0.00088 -0.31414 1.29527
29 -0.59242 -0.43237 -0.33498 -0.37064 0.64747 0.15694
30 0.02427 0.00007 0.00014 0.06618 0.00001 -0.00001
31 0.02336 0.00006 0.00012 0.05879 0.00001 -0.00001
32 -0.15749 -0.00007 -0.00024 -0.03988 0.00002 -0.00002
33 0.00009 -0.07200 -0.11367 0.00035 -0.16828 0.01881
34 -0.00002 -0.11368 0.07200 -0.00005 -0.01878 -0.16833
35 0.07194 -0.00234 -0.00489 -2.82610 -0.00032 0.00016
36 -0.53865 -0.00016 -0.00053 0.01469 0.00004 -0.00004
37 0.00025 -0.20065 -0.31678 0.00102 -0.65341 0.07298
38 -0.00005 -0.31683 0.20060 -0.00017 -0.07292 -0.65355
39 -3.78228 0.00640 0.01247 9.26584 0.00098 -0.00046
40 4.04202 0.00021 0.00187 -1.29979 -0.00030 0.00023
41 -0.00044 0.24937 0.39379 -0.00136 2.00098 -0.22321
42 -0.00003 0.39424 -0.24884 0.00035 0.22324 2.00083
43 -5.04668 -0.00713 -0.01519 -5.65208 -0.00103 0.00059
44 0.60589 0.00134 0.00247 1.01894 0.00034 -0.00024
45 0.00058 -0.32281 -0.50970 0.00142 -1.20753 0.13475
46 -0.00007 -0.51001 0.32270 -0.00025 -0.13470 -1.20745
47 0.02618 -0.00005 -0.00010 -0.06942 -0.00001 0.00001
48 -0.00001 -0.00078 -0.00123 0.00001 0.03520 -0.00392
49 -0.00000 -0.00121 0.00080 0.00000 0.00392 0.03517
50 -0.03257 0.00244 0.00182 -0.03819 -0.00285 -0.00069
51 -0.00000 -0.00384 0.00497 -0.00000 -0.00138 0.00571
52 -0.03256 -0.00253 -0.00202 -0.03818 0.00285 0.00069
53 -0.22872 -0.00123 -0.00269 -1.38339 -0.00014 0.00006
54 0.00003 -0.01632 -0.02579 0.00005 0.17488 -0.01948
55 -0.00001 -0.02579 0.01636 0.00001 0.01951 0.17487
56 0.05827 0.01162 0.00753 -1.33569 -0.09433 -0.02277
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62 -0.76682 -0.08436 0.01124 -0.73991 0.63090 1.10634
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43 44 45 46 47 48
----------- ----------- ----------- ----------- ----------- -----------
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29 0.16701 -0.64649 -0.29929 -2.53394 -0.93265 -0.14901
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32 0.08491 -0.00043 0.00025 0.16166 0.00003 -0.00004
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58 0.58280 -0.10091 -0.04589 -0.22576 -0.10448 -0.01666
59 0.00096 0.02979 0.08676 -0.03992 0.05979 0.08729
60 0.50613 -0.17172 -0.48522 1.00984 2.15537 3.15245
61 0.28774 0.23651 0.68747 -0.68059 1.32935 1.93992
62 -0.37661 0.04688 0.12787 -0.57498 -0.91853 -1.34460
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66 -1.19272 0.23529 0.68926 0.38291 0.52608 0.76903
67 0.18478 1.02216 -0.12833 0.00070 0.01438 1.03139
68 0.42734 -0.25442 0.60277 -0.00626 1.32749 1.50414
69 0.00093 -0.08991 -0.01772 -0.04011 -0.10549 0.00790
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71 0.28759 -0.71213 -0.14081 -0.68184 -2.34345 0.17536
72 -0.37615 -0.13295 -0.02681 -0.57536 1.62364 -0.12350
73 0.04464 0.03303 0.00645 -0.01173 0.01621 -0.00120
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78 -0.05418 -0.14880 1.08302 -0.00133 0.20378 -0.63445
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80 0.50602 -0.33965 0.38929 1.00740 1.65451 -3.44486
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82 -0.37725 0.09085 -0.10381 -0.57410 -0.70499 1.46771
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88 -0.37331 0.21444 0.75212 0.00395 -1.08861 1.40885
49 50 51 52 53 54
----------- ----------- ----------- ----------- ----------- -----------
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27 0.88490 -6.39897 -1.14186 -0.00159 0.06926 0.01898
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29 0.88361 -6.39957 1.14288 0.00065 -0.06907 -0.01919
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33 0.00007 0.00005 -0.00563 0.00204 0.02009 -0.00160
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45 -0.00010 -0.00012 -0.09891 0.03581 0.38563 -0.03067
46 0.00009 0.00005 -0.03583 -0.09886 0.03068 0.38563
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49 -0.00001 -0.00001 0.00043 0.00120 0.00128 0.01613
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55 -0.00002 -0.00006 0.04401 0.12129 0.18376 2.30985
56 0.07336 -0.16003 0.87348 0.00088 -0.01401 -0.00390
57 0.00016 0.00017 0.00181 -1.74692 -0.00772 0.02809
58 0.07329 -0.16023 -0.87345 -0.00093 0.01410 0.00390
59 -0.10642 0.02510 0.02290 0.02435 0.00861 0.01659
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61 -2.38049 -0.69185 -0.19441 -0.20622 -0.04338 -0.08184
62 -0.30828 0.26742 0.50676 0.53810 -0.15189 -0.28678
63 0.02756 -0.01122 0.02626 0.02792 -0.04552 -0.08599
64 0.02775 -0.01405 0.02921 -0.01733 -0.04028 0.00972
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66 -0.71731 0.40337 -0.30221 -0.32074 0.20036 0.37854
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71 -2.38214 -0.69274 0.27609 -0.06510 0.09264 0.00347
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81 -2.37637 -0.69064 -0.08154 0.27116 -0.04930 0.07845
82 -0.31119 0.26656 0.21291 -0.70769 -0.17250 0.27490
83 0.02754 -0.01122 0.01105 -0.03672 -0.05173 0.08241
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88 1.33300 -1.02337 -0.11640 -0.48746 0.50796 -0.29926
55 56 57 58 59 60
----------- ----------- ----------- ----------- ----------- -----------
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8 -0.00009 0.44792 0.68451 0.00017 -0.00007 0.00402
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11 -2.16874 0.00030 0.00018 -0.69455 1.64160 -0.00014
12 -0.00020 0.77487 1.18419 0.00049 -0.00016 0.58014
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14 -2.27620 0.00110 0.00076 -2.76200 4.06747 -0.00032
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39 6.10202 0.00123 0.00083 -2.82845 6.38766 -0.00077
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51 -0.00000 0.01753 -0.00412 0.00001 -0.00000 -0.01172
52 -0.02337 -0.00206 -0.00876 -0.00845 -0.07727 0.00406
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58 -1.29313 -0.01662 -0.07025 0.03431 -2.25481 0.05234
59 0.18234 0.73360 -1.11028 1.01958 -0.27684 0.08345
60 -0.11410 -1.66459 2.52045 -3.81573 1.64805 -0.24310
61 0.50283 0.24520 -0.37150 0.45259 -0.48756 0.10598
62 0.41328 0.31261 -0.47329 0.54539 -0.59878 0.01615
63 -0.02852 0.02704 -0.04097 0.05133 0.08991 -0.04232
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75 0.03108 -0.07692 -0.12064 0.05925 -0.00680 0.02597
76 -0.73911 -0.27623 -0.04555 0.10350 -0.00436 -0.00551
77 -0.18017 0.48408 0.11112 -0.23413 -0.02803 -0.01483
78 -0.02087 0.05651 -0.04585 -0.05318 0.08390 -0.07061
79 0.00488 0.04782 -0.14857 0.01628 0.01090 -0.00159
80 0.02298 -0.14559 -0.54233 0.05943 0.31966 -0.04672
81 0.15841 -1.02762 0.69765 -0.07639 -0.01481 0.00217
82 -0.13760 -0.30401 -0.37402 0.04099 -0.50392 0.07363
83 0.71095 0.25210 -0.46531 0.05097 0.03334 -0.00488
84 -0.16095 0.39621 -0.53388 -0.01183 0.08484 0.00510
85 0.21594 -0.53239 0.70147 -0.12918 -0.10877 0.02892
86 -0.73888 -0.27624 0.11237 -0.01230 0.00697 -0.00102
87 0.10836 -0.29099 0.14915 -0.06784 -0.03003 -0.08507
88 -0.14532 0.39100 -0.21210 -0.01509 0.01364 -0.06858
79 80 81 82 83 84
----------- ----------- ----------- ----------- ----------- -----------
1 -0.02884 -0.00000 -0.00000 0.00000 0.00000 0.01213
2 -0.06948 -0.00000 -0.00000 -0.00000 -0.00000 -0.13463
3 -0.43901 -0.00000 0.00000 -0.00000 -0.00000 -0.00044
4 0.00000 -0.06519 -0.02380 0.03990 0.02623 -0.00000
5 -0.00000 -0.02380 0.06519 -0.02623 0.03990 0.00000
6 1.00359 -0.00000 0.00000 0.00003 0.00001 -1.38816
7 1.86802 0.00001 -0.00000 0.00001 0.00000 -0.76656
8 -0.00001 0.22193 0.08102 -0.17589 -0.11561 0.00000
9 0.00001 0.08102 -0.22193 0.11562 -0.17589 -0.00000
10 -0.96192 0.00001 0.00000 -0.00009 -0.00004 0.95113
11 0.61752 0.00001 0.00000 -0.00001 -0.00000 -0.59877
12 -0.00002 0.20716 0.07563 -0.25336 -0.16653 -0.00001
13 0.00000 0.07563 -0.20716 0.16654 -0.25336 -0.00000
14 0.37266 0.00001 0.00000 -0.00001 -0.00000 -0.52383
15 -0.07464 -0.00000 -0.00000 0.00000 -0.00000 0.09958
16 0.00000 -0.11286 -0.04120 0.13474 0.08856 0.00000
17 -0.00000 -0.04120 0.11285 -0.08856 0.13474 -0.00000
18 0.60703 -0.00000 -0.00000 -0.00000 -0.00000 -0.38973
19 0.00001 -0.03212 -0.01172 0.00748 0.00492 -0.00000
20 0.00000 -0.01173 0.03212 -0.00492 0.00748 -0.00000
21 -0.38013 -0.02361 -0.00003 0.01072 0.01437 -0.23813
22 -0.00001 0.00007 -0.04722 0.02875 -0.02144 0.00000
23 -0.38013 0.02361 0.00003 -0.01072 -0.01438 -0.23813
24 0.91144 0.00000 0.00000 0.00002 0.00001 -1.54500
25 0.00003 -0.23146 -0.08451 -0.69582 -0.45737 -0.00001
26 -0.00000 -0.08449 0.23148 0.45736 -0.69583 0.00000
27 0.12061 0.29273 0.00040 -0.08438 -0.11319 -0.97920
28 -0.00001 -0.00080 0.58550 -0.22641 0.16880 -0.00000
29 0.12060 -0.29274 -0.00040 0.08441 0.11320 -0.97920
30 -0.01244 -0.00000 -0.00000 0.00000 -0.00000 0.00224
31 -0.02609 0.00000 -0.00000 0.00000 0.00000 -0.00229
32 -1.19469 -0.00000 0.00000 -0.00000 0.00000 0.12074
33 0.00000 -0.00499 -0.00182 0.02953 0.01941 0.00000
34 -0.00001 -0.00182 0.00499 -0.01941 0.02953 0.00000
35 -0.07388 -0.00000 0.00000 -0.00000 -0.00000 -0.51652
36 1.81397 0.00000 -0.00000 0.00000 0.00000 -0.15252
37 -0.00000 0.01323 0.00483 -0.06290 -0.04134 -0.00000
38 0.00001 0.00483 -0.01323 0.04134 -0.06290 -0.00000
39 -0.84007 -0.00000 -0.00000 0.00000 0.00001 2.86583
40 0.43487 0.00000 0.00000 0.00000 -0.00000 -1.63121
41 0.00000 -0.01025 -0.00374 0.39383 0.25886 0.00000
42 -0.00000 -0.00374 0.01023 -0.25886 0.39383 -0.00001
43 -0.07339 -0.00000 -0.00000 0.00002 0.00001 0.06830
44 0.04544 0.00000 0.00000 -0.00001 -0.00000 0.10047
45 0.00000 0.01664 0.00607 -0.06335 -0.04164 -0.00000
46 0.00000 0.00607 -0.01663 0.04164 -0.06335 0.00000
47 -0.04025 0.00000 0.00000 0.00001 -0.00001 -1.21000
48 -0.00000 0.16783 0.06127 1.67825 1.10311 0.00001
49 -0.00000 0.06128 -0.16787 -1.10311 1.67825 -0.00002
50 0.02846 0.97742 0.00134 -0.05308 -0.07120 0.58800
51 0.00000 -0.00268 1.95484 -0.14242 0.10619 0.00000
52 0.02846 -0.97742 -0.00134 0.05307 0.07120 0.58800
53 -1.02723 -0.00000 -0.00000 -0.00001 0.00001 0.96467
54 -0.00000 -0.08987 -0.03282 -1.17223 -0.77051 -0.00001
55 -0.00001 -0.03281 0.08990 0.77051 -1.17223 0.00002
56 -0.06233 -0.50130 -0.00069 0.03615 0.04849 -0.75367
57 0.00000 0.00138 -1.00264 0.09699 -0.07232 -0.00000
58 -0.06233 0.50130 0.00069 -0.03614 -0.04849 -0.75367
59 0.06007 0.01052 -0.01112 -0.00205 0.01163 -0.07648
60 0.32394 0.30188 -0.31928 0.00916 -0.05197 0.58287
61 0.04942 -0.00963 0.01018 0.00672 -0.03814 -0.02743
62 -0.08859 -0.08986 0.09503 -0.03237 0.18401 0.12014
63 0.07810 0.02742 -0.02900 0.00838 -0.04767 -0.00149
64 0.07101 0.00974 -0.01255 -0.01442 -0.01388 -0.01439
65 0.16454 0.02566 -0.02617 0.01154 -0.02426 -0.03334
66 -0.06004 0.04317 -0.04566 0.02421 -0.13762 0.10220
67 0.02690 0.07140 0.01273 -0.05577 0.02825 0.09896
68 0.06232 0.04438 -0.08501 0.00622 0.08928 0.22932
69 0.06007 -0.01489 -0.00355 -0.00905 -0.00758 -0.07648
70 0.32397 -0.42743 -0.10181 0.04044 0.03390 0.58287
71 0.04941 0.01363 0.00325 0.02968 0.02488 -0.02742
72 -0.08858 0.12724 0.03030 -0.14318 -0.12004 0.12013
73 0.07810 -0.03882 -0.00925 0.03709 0.03109 -0.00149
74 -0.17800 0.03860 0.00899 -0.02281 -0.01639 0.03607
75 -0.02078 0.00411 0.00270 0.00904 -0.01587 0.00421
76 -0.06004 -0.06113 -0.01456 0.10708 0.08977 0.10219
77 -0.06742 0.09531 0.03058 0.06794 0.06521 -0.24807
78 -0.00787 0.02653 -0.06110 0.04318 -0.03443 -0.02896
79 0.06007 0.00437 0.01467 0.01109 -0.00404 -0.07648
80 0.32392 0.12556 0.42108 -0.04958 0.01808 0.58287
81 0.04942 -0.00401 -0.01343 -0.03639 0.01327 -0.02743
82 -0.08858 -0.03738 -0.12534 0.17555 -0.06398 0.12014
83 0.07810 0.01140 0.03824 -0.04547 0.01657 -0.00150
84 0.10699 0.00551 0.02322 -0.02079 -0.00787 -0.02168
85 -0.14375 -0.01011 -0.03039 0.01756 -0.01789 0.02913
86 -0.06004 0.01795 0.06022 -0.13129 0.04785 0.10220
87 0.04053 0.06790 0.04236 0.03810 -0.06040 0.14912
88 -0.05444 0.01474 -0.08852 -0.08244 -0.00458 -0.20035
85 86 87 88
----------- ----------- ----------- -----------
1 -0.16496 -0.01082 2.54180 0.03118
2 -1.82056 -0.03029 -4.51430 -0.07879
3 -0.00374 0.05854 -0.01272 0.05009
4 0.00000 -0.00000 -0.00000 -0.00000
5 -0.00000 0.00000 0.00000 0.00000
6 6.07363 0.02845 5.11815 0.02248
7 0.06405 -0.03370 0.16854 0.02698
8 -0.00000 0.00000 0.00000 0.00000
9 -0.00000 -0.00000 -0.00000 0.00000
10 8.22793 0.57668 9.95479 0.64508
11 0.28164 -0.09765 0.34413 -0.07460
12 -0.00000 -0.00000 0.00000 -0.00000
13 -0.00000 -0.00000 0.00000 -0.00000
14 0.44460 1.47649 0.36907 1.58614
15 -0.00026 0.22159 0.03877 0.22932
16 0.00001 0.00000 0.00000 0.00000
17 0.00000 0.00000 0.00000 0.00000
18 -3.19035 -0.10221 -2.70793 -0.05377
19 0.00000 -0.00000 0.00000 -0.00000
20 -0.00000 -0.00000 0.00000 0.00000
21 -3.19723 -0.05992 -2.77008 -0.06952
22 -0.00000 0.00000 0.00000 0.00000
23 -3.19722 -0.05992 -2.77008 -0.06952
24 -2.78409 -0.07358 -2.99645 -0.06532
25 0.00000 0.00000 -0.00000 0.00000
26 0.00000 0.00000 0.00000 0.00000
27 -2.85347 -0.16537 -3.16592 -0.17203
28 -0.00000 0.00000 0.00000 -0.00000
29 -2.85347 -0.16537 -3.16592 -0.17203
30 -0.00050 -0.04925 -0.01721 2.69738
31 0.01866 -1.99086 -0.00279 -4.26398
32 0.08363 -0.01725 -0.00927 -0.02302
33 0.00000 0.00000 -0.00000 -0.00000
34 0.00000 -0.00000 -0.00000 -0.00000
35 -0.03795 7.91390 0.14614 5.36080
36 -0.00646 0.04984 0.12509 0.06794
37 -0.00000 -0.00000 0.00000 0.00000
38 -0.00000 0.00000 0.00000 0.00000
39 -0.13606 5.39263 -0.29079 5.10769
40 0.04404 -0.12050 0.22227 -0.07358
41 -0.00000 -0.00000 -0.00000 -0.00000
42 0.00000 -0.00000 0.00000 -0.00000
43 -1.24505 -2.01354 -1.55831 -2.09349
44 0.43648 0.25475 0.52631 0.26317
45 0.00000 0.00000 0.00000 0.00000
46 0.00000 0.00000 0.00000 0.00000
47 0.07530 -3.29720 -0.02121 -2.26038
48 -0.00000 0.00000 -0.00000 0.00000
49 0.00000 0.00000 0.00000 0.00000
50 -0.01339 -3.30348 -0.04061 -2.27024
51 -0.00000 -0.00000 0.00000 -0.00000
52 -0.01339 -3.30348 -0.04061 -2.27024
53 -0.02976 -2.56150 -0.22999 -2.26681
54 0.00000 0.00000 -0.00000 0.00000
55 -0.00000 0.00000 -0.00000 -0.00000
56 0.07689 -2.56056 0.05941 -2.21975
57 0.00000 0.00000 -0.00000 0.00000
58 0.07689 -2.56056 0.05941 -2.21975
59 -0.08554 -0.00723 -0.04933 -0.00266
60 0.26827 0.02600 0.12854 0.03540
61 -0.63867 -0.14750 -0.73441 -0.16466
62 0.02184 -0.18538 0.06411 -0.20148
63 0.00813 -0.02411 -0.02792 -0.01774
64 0.00316 -0.00284 -0.02500 -0.00102
65 0.00731 -0.00658 -0.05793 -0.00236
66 -0.01353 0.02099 -0.01983 0.01667
67 0.00593 -0.01035 -0.00667 -0.00943
68 0.01376 -0.02398 -0.01545 -0.02185
69 -0.08553 -0.00723 -0.04933 -0.00266
70 0.26828 0.02600 0.12854 0.03540
71 -0.63866 -0.14750 -0.73441 -0.16466
72 0.02182 -0.18538 0.06410 -0.20148
73 0.00813 -0.02411 -0.02792 -0.01774
74 -0.00791 0.00712 0.06267 0.00255
75 -0.00092 0.00083 0.00732 0.00030
76 -0.01352 0.02099 -0.01983 0.01667
77 -0.01489 0.02594 0.01671 0.02364
78 -0.00174 0.00303 0.00195 0.00276
79 -0.08554 -0.00723 -0.04933 -0.00266
80 0.26828 0.02600 0.12855 0.03540
81 -0.63867 -0.14750 -0.73441 -0.16466
82 0.02183 -0.18538 0.06411 -0.20148
83 0.00813 -0.02411 -0.02792 -0.01774
84 0.00476 -0.00428 -0.03767 -0.00154
85 -0.00639 0.00575 0.05061 0.00206
86 -0.01353 0.02099 -0.01983 0.01667
87 0.00895 -0.01559 -0.01005 -0.01421
88 -0.01202 0.02095 0.01350 0.01909
center of mass
--------------
x = 0.18706924 y = 0.00000026 z = 0.00000038
moments of inertia (a.u.)
------------------
11.309769610464 -0.000117618064 -0.000183436614
-0.000117618064 64.025698693148 -0.000006725487
-0.000183436614 -0.000006725487 64.025692171382
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -9.000000 -9.000000 17.000000
1 1 0 0 -1.545548 -0.772774 -0.772774 0.000000
1 0 1 0 0.001073 0.000537 0.000537 0.000000
1 0 0 1 -0.000684 -0.000342 -0.000342 0.000000
2 2 0 0 -15.564066 -25.484310 -25.484310 35.404554
2 1 1 0 -0.001827 -0.000947 -0.000947 0.000067
2 1 0 1 0.001184 0.000542 0.000542 0.000099
2 0 2 0 -12.259655 -8.935315 -8.935315 5.610976
2 0 1 1 0.000849 0.000421 0.000421 0.000007
2 0 0 2 -12.260166 -8.935574 -8.935574 5.610982
Task times cpu: 17.2s wall: 17.2s
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-pbe0-C1H3O1-93738.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 9 is plotted
max element 0.38953238577966987
Task times cpu: 1.6s wall: 1.6s
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-pbe0-C1H3O1-93738.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 10 is plotted
max element 0.11523444858350668
Task times cpu: 1.5s wall: 1.6s
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: 338 338 2.13e+04 2166 8392 0 0 5508
number of processes/call 1.22e+00 1.29e+00 1.06e+00 0.00e+00 0.00e+00
bytes total: 6.12e+07 8.24e+06 3.01e+07 0.00e+00 0.00e+00 4.41e+04
bytes remote: 1.33e+07 1.79e+06 5.93e+06 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 1012448 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 80136 29317992
maximum total K-bytes 81 29318
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
-------
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, M. Jacquelin, 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: 20.3s wall: 20.4s
# MYMACHINENAME: Eric Bylaska - we24365 :MYMACHINENAME