Results from an EMSL Arrows Calculation
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Link back to EMSL Arrows API
##################### start nwoutput #######################
nwout file for Id=80636
bylaska@archive.emsl.pnl.gov:chemdb2/94/51/nwchemarrows-2025-2-10-19-55-187247.out-752424-2025-2-10-15:37:2
argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2021-12-18-11-40-135851.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS0
scratch_dir /home/bylaska/Projects/Work/RUNARROWS0
######################### START NWCHEM INPUT DECK - NWJOB 135851 ########################
#
# NWChemJobId: 61be38c731cd07bdd02086ba
#
# NWChem Input Generation (tnt_submit5) - The current time is Sat Dec 18 11:38:41 2021
# - adding tag homolumoresubmitjob:66559:homolumoresubmitjob osmiles:[C][C]:osmiles to input deck.
#
# - pubchem_synonyms = ['ETHANE', 'Dimethyl', 'Bimethyl', '74-84-0', 'Methylmethane', 'Ethyl hydride', 'UNII-L99N5N533T', 'CHEBI:42266', 'L99N5N533T', 'Alkanes, C2-3', 'NGA2 Glycan', 'OET', 'HSDB 941', 'Alkanes, C1-2', 'EINECS 200-814-8', 'UN1035', 'UN19
#
# - queue_number = 135851
# - mformula = C2
# - name = /srv/arrows/Projects/Work/homolumo-66559.xyz theory{dft} xc{blyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{0} basisHZ{default} property{mo_coefficients}
# - smiles = [C][C]
# - csmiles = [C][C]
# - InChI = InChI=1S/C2/c1-2
# - InChIKey = LBVWYGNGGJURHQ-UHFFFAOYSA-N
# - pubchem_cid = 6324
# - pubchem_smiles = CC
# - pubchem_iupac = ethane
# - pubchem_synonym0 = ETHANE
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = blyp
# - basis = 6-311++G(2d,2p)
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = blyp
# - basis_property = 6-311++G(2d,2p)
# - basisHZ_property = default
# - type = cb
# - solvation_type = COSMO
# - charge = 0
# - mult = 1
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
# ________________________________________________________________
#
#
#
# ._______________________________________________________________.
#
#
#
#
# ________________________________________________________________
#
#
#
#
#
title "swnc: cb theory=dft xc=blyp formula=C2 charge=0 mult=1"
#machinejob:Shirky
#vtag= homolumoresubmitjob:66559:homolumoresubmitjob osmiles:[C][C]:osmiles
echo
start dft-blyp-135851
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym noautoz
C -0.700850 0.000000 0.000000
C 0.700850 0.000000 0.000000
end
basis "ao basis" cartesian print
C library 6-311++G(2d,2p)
end
dft
print "final vectors"
direct
noio
grid nodisk
mult 1
xc becke88 lyp
iterations 5001
end
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 1.635000 1.635000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-blyp-135851.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
6
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-blyp-135851.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
7
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 135851 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.0.1
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2020
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = arrow14
program = /home/bylaska/bin/nwchem
date = Sat Dec 18 11:40:05 2021
compiled = Wed_Sep_01_21:46:15_2021
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = 7.0.0
nwchem revision = nwchem_on_git-2849-g9a2f8ae
ga revision = 5.8.0
use scalapack = F
input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2021-12-18-11-40-135851.nw
prefix = dft-blyp-135851.
data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-blyp-135851.db
status = startup
nproc = 32
time left = -1s
Memory information
------------------
heap = 62259198 doubles = 475.0 Mbytes
stack = 62259195 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/Projects/Work/RUNARROWS0
0 scratch = /home/bylaska/Projects/Work/RUNARROWS0
NWChem Input Module
-------------------
swnc: cb theory=dft xc=blyp formula=C2 charge=0 mult=1
------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.70085000 0.00000000 0.00000000
2 C 6.0000 0.70085000 0.00000000 0.00000000
Atomic Mass
-----------
C 12.000000
Effective nuclear repulsion energy (a.u.) 13.5909117243
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
XYZ format geometry
-------------------
2
geometry
C -0.70085000 0.00000000 0.00000000
C 0.70085000 0.00000000 0.00000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.64883 | 1.40170
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
library name resolved from: .nwchemrc
library file name is:
Basis "ao basis" -> "" (cartesian)
-----
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 4.56324000E+03 0.001967
1 S 6.82024000E+02 0.015231
1 S 1.54973000E+02 0.076127
1 S 4.44553000E+01 0.260801
1 S 1.30290000E+01 0.616462
1 S 1.82773000E+00 0.221006
2 S 2.09642000E+01 0.114660
2 S 4.80331000E+00 0.919999
2 S 1.45933000E+00 -0.003031
3 P 2.09642000E+01 0.040249
3 P 4.80331000E+00 0.237594
3 P 1.45933000E+00 0.815854
4 S 4.83456000E-01 1.000000
5 P 4.83456000E-01 1.000000
6 S 1.45585000E-01 1.000000
7 P 1.45585000E-01 1.000000
8 S 4.38000000E-02 1.000000
9 P 4.38000000E-02 1.000000
10 D 1.25200000E+00 1.000000
11 D 3.13000000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 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=blyp formula=C2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
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 1.635
2 6.000 1.635
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -1.32441446 0.00000000 0.00000000 1.635
2 1.32441446 0.00000000 0.00000000 1.635
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 92, 0 ) 0
2 ( 92, 0 ) 0
number of -cosmo- surface points = 184
molecular surface = 48.290 angstrom**2
molecular volume = 26.318 angstrom**3
G(cav/disp) = 1.101 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 12
Alpha electrons : 6
Beta electrons : 6
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 58
number of shells: 22
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
Becke 1988 Exchange Functional 1.000
Lee-Yang-Parr Correlation Functional 1.000
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
Grid pruning is: on
Number of quadrature shells: 98
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: -75.33823575
Non-variational initial energy
------------------------------
Total energy = -75.351143
1-e energy = -127.625299
2-e energy = 38.683244
HOMO = -0.258761
LUMO = -0.218592
Time after variat. SCF: 1.1
Time prior to 1st pass: 1.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256374
Stack Space remaining (MW): 62.26 62258780
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -75.8258814405 -8.94D+01 2.32D-02 6.13D-01 1.3
d= 0,ls=0.5,diis 2 -75.8197950941 6.09D-03 6.11D-03 2.70D-01 1.5
d= 0,ls=0.5,diis 3 -75.8545296418 -3.47D-02 3.66D-03 3.26D-02 1.7
d= 0,ls=0.5,diis 4 -75.8608073854 -6.28D-03 2.28D-03 3.84D-03 1.9
d= 0,ls=0.5,diis 5 -75.8617518406 -9.44D-04 1.30D-03 6.93D-04 2.1
Resetting Diis
d= 0,ls=0.5,diis 6 -75.8619671046 -2.15D-04 7.09D-04 1.79D-04 2.4
d= 0,ls=0.5,diis 7 -75.8620297158 -6.26D-05 4.26D-04 6.21D-05 2.6
d= 0,ls=0.5,diis 8 -75.8620549738 -2.53D-05 2.02D-04 1.63D-05 2.8
d= 0,ls=0.5,diis 9 -75.8620618427 -6.87D-06 1.15D-04 5.17D-06 3.0
d= 0,ls=0.5,diis 10 -75.8620641878 -2.35D-06 6.54D-05 2.22D-06 3.2
d= 0,ls=0.5,diis 11 -75.8620651212 -9.33D-07 3.75D-05 9.78D-07 3.4
d= 0,ls=0.5,diis 12 -75.8620655097 -3.88D-07 2.21D-05 3.96D-07 3.6
d= 0,ls=0.5,diis 13 -75.8620656636 -1.54D-07 1.35D-05 1.65D-07 3.8
d= 0,ls=0.5,diis 14 -75.8620657262 -6.26D-08 8.34D-06 6.79D-08 4.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255606
Stack Space remaining (MW): 62.26 62258780
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.5,diis 1 -75.8741274868 -1.21D-02 2.26D-03 4.23D-03 4.5
d= 0,ls=0.5,diis 2 -75.8751476783 -1.02D-03 1.46D-03 5.69D-04 4.8
d= 0,ls=0.5,diis 3 -75.8752912335 -1.44D-04 8.35D-04 1.05D-04 5.1
d= 0,ls=0.5,diis 4 -75.8753242943 -3.31D-05 4.74D-04 2.24D-05 5.3
d= 0,ls=0.5,diis 5 -75.8753326718 -8.38D-06 2.68D-04 5.86D-06 5.6
d= 0,ls=0.5,diis 6 -75.8753350896 -2.42D-06 1.52D-04 1.74D-06 5.9
d= 0,ls=0.5,diis 7 -75.8753358692 -7.80D-07 8.47D-05 6.20D-07 6.2
d= 0,ls=0.5,diis 8 -75.8753361700 -3.01D-07 4.71D-05 2.42D-07 6.5
d= 0,ls=0.5,diis 9 -75.8753363112 -1.41D-07 2.59D-05 1.23D-07 6.8
d= 0,ls=0.5,diis 10 -75.8753364004 -8.92D-08 1.43D-05 8.33D-08 7.1
d= 0,ls=0.5,diis 11 -75.8753364719 -7.15D-08 8.26D-06 6.98D-08 7.4
Total DFT energy = -75.875336537165
One electron energy = -127.672613192404
Coulomb energy = 48.840970035810
Exchange-Corr. energy = -10.531017073737
Nuclear repulsion energy = 13.590911724327
COSMO energy = -0.103588031161
Numeric. integr. density = 12.000000440476
Total iterative time = 6.5s
COSMO solvation results
-----------------------
gas phase energy = -75.862065751482
sol phase energy = -75.875336537165
(electrostatic) solvation energy = 0.013270785683 ( 8.33 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.003495D+01
MO Center= -1.2D-03, -4.7D-16, 1.5D-16, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.400531 1 C s 30 0.399835 2 C s
2 0.319526 1 C s 31 0.318972 2 C s
10 0.029175 1 C s 39 0.029070 2 C s
6 0.026709 1 C s 35 0.026670 2 C s
Vector 2 Occ=2.000000D+00 E=-1.003461D+01
MO Center= 1.2D-03, -5.5D-16, 2.0D-16, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.399971 1 C s 30 -0.400667 2 C s
2 0.318453 1 C s 31 -0.319008 2 C s
10 0.060058 1 C s 39 -0.060109 2 C s
14 -0.045207 1 C s 43 0.045212 2 C s
Vector 3 Occ=2.000000D+00 E=-7.172788D-01
MO Center= -3.7D-07, -2.3D-14, 2.9D-15, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.389808 1 C s 35 0.389808 2 C s
7 0.136644 1 C px 36 -0.136644 2 C px
10 0.133975 1 C s 39 0.133975 2 C s
2 -0.132264 1 C s 31 -0.132264 2 C s
3 0.099940 1 C px 32 -0.099940 2 C px
Vector 4 Occ=2.000000D+00 E=-3.761993D-01
MO Center= -3.2D-06, -1.2D-13, 3.7D-14, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.443893 1 C s 35 -0.443892 2 C s
10 0.254241 1 C s 39 -0.254240 2 C s
14 0.214107 1 C s 43 -0.214107 2 C s
2 -0.133606 1 C s 31 0.133606 2 C s
7 -0.100013 1 C px 11 -0.100083 1 C px
Vector 5 Occ=2.000000D+00 E=-2.875417D-01
MO Center= 1.2D-07, -5.7D-15, 8.3D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.283234 1 C pz 38 0.283234 2 C pz
13 0.215583 1 C pz 42 0.215584 2 C pz
5 0.191027 1 C pz 34 0.191027 2 C pz
8 0.089513 1 C py 37 0.089513 2 C py
12 0.068007 1 C py 41 0.068007 2 C py
Vector 6 Occ=2.000000D+00 E=-2.697953D-01
MO Center= 3.5D-06, 1.1D-12, -3.7D-13, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.290402 1 C px 36 -0.290402 2 C px
10 -0.241441 1 C s 39 -0.241442 2 C s
3 0.210426 1 C px 32 -0.210426 2 C px
11 0.206160 1 C px 40 -0.206160 2 C px
6 -0.131150 1 C s 35 -0.131152 2 C s
Vector 7 Occ=0.000000D+00 E=-2.922915D-01
MO Center= -1.1D-06, -1.1D-12, 3.4D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.291552 1 C py 37 0.291551 2 C py
12 0.210469 1 C py 41 0.210469 2 C py
4 0.189518 1 C py 33 0.189518 2 C py
9 -0.092016 1 C pz 38 -0.092016 2 C pz
13 -0.066547 1 C pz 42 -0.066547 2 C pz
Vector 8 Occ=0.000000D+00 E=-7.869776D-02
MO Center= 1.2D-06, 2.4D-13, -8.3D-14, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.397338 1 C py 41 -0.397339 2 C py
8 0.317967 1 C py 37 -0.317967 2 C py
16 0.251922 1 C py 45 -0.251923 2 C py
4 0.210516 1 C py 33 -0.210516 2 C py
13 -0.140738 1 C pz 42 0.140738 2 C pz
Vector 9 Occ=0.000000D+00 E=-7.502605D-02
MO Center= 2.1D-08, -1.5D-14, 1.3D-14, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.406205 1 C pz 42 -0.406205 2 C pz
9 0.310867 1 C pz 38 -0.310867 2 C pz
17 0.272045 1 C pz 46 -0.272046 2 C pz
5 0.211116 1 C pz 34 -0.211116 2 C pz
12 0.142568 1 C py 41 -0.142568 2 C py
Vector 10 Occ=0.000000D+00 E= 2.305760D-02
MO Center= -8.8D-06, 1.7D-12, -6.0D-13, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.179895 1 C s 39 1.179895 2 C s
14 -0.965323 1 C s 43 -0.965356 2 C s
15 0.297572 1 C px 44 -0.297559 2 C px
29 -0.170054 1 C dzz 58 -0.170054 2 C dzz
27 -0.165576 1 C dyy 56 -0.165576 2 C dyy
Vector 11 Occ=0.000000D+00 E= 3.139816D-02
MO Center= 8.3D-06, 2.2D-13, -1.9D-14, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.649741 1 C s 43 -8.649736 2 C s
15 3.183903 1 C px 44 3.183904 2 C px
11 -0.220768 1 C px 40 -0.220768 2 C px
6 0.145261 1 C s 35 -0.145261 2 C s
24 -0.067018 1 C dxx 53 0.067019 2 C dxx
Vector 12 Occ=0.000000D+00 E= 4.941250D-02
MO Center= -1.4D-06, 2.0D-14, 6.0D-14, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.595591 1 C pz 46 0.595589 2 C pz
13 -0.210270 1 C pz 42 -0.210270 2 C pz
16 0.176163 1 C py 45 0.176162 2 C py
9 -0.089823 1 C pz 38 -0.089824 2 C pz
5 -0.076517 1 C pz 34 -0.076517 2 C pz
Vector 13 Occ=0.000000D+00 E= 5.626007D-02
MO Center= -1.7D-06, -9.3D-13, 2.8D-13, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.597474 1 C py 45 0.597472 2 C py
12 -0.211843 1 C py 41 -0.211843 2 C py
17 -0.176684 1 C pz 46 -0.176684 2 C pz
8 -0.083368 1 C py 37 -0.083368 2 C py
4 -0.073394 1 C py 33 -0.073394 2 C py
Vector 14 Occ=0.000000D+00 E= 7.822107D-02
MO Center= 3.2D-07, -8.5D-13, 2.7D-13, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.490347 1 C px 44 -1.490347 2 C px
10 -0.966130 1 C s 39 -0.966129 2 C s
6 0.199984 1 C s 35 0.199984 2 C s
29 0.182122 1 C dzz 58 0.182122 2 C dzz
27 0.177622 1 C dyy 56 0.177622 2 C dyy
Vector 15 Occ=0.000000D+00 E= 9.833181D-02
MO Center= 1.2D-06, -7.7D-14, -2.8D-13, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.006398 1 C pz 46 -2.006399 2 C pz
16 0.538992 1 C py 45 -0.538992 2 C py
13 -0.385099 1 C pz 42 0.385099 2 C pz
9 -0.124574 1 C pz 38 0.124574 2 C pz
12 -0.103715 1 C py 41 0.103715 2 C py
Vector 16 Occ=0.000000D+00 E= 9.999179D-02
MO Center= 1.6D-06, -2.2D-14, 5.9D-15, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.011751 1 C py 45 -2.011752 2 C py
17 -0.540686 1 C pz 46 0.540686 2 C pz
12 -0.382508 1 C py 41 0.382508 2 C py
8 -0.120327 1 C py 37 0.120327 2 C py
13 0.102545 1 C pz 42 -0.102545 2 C pz
Vector 17 Occ=0.000000D+00 E= 1.537483D-01
MO Center= 6.1D-08, -2.1D-13, 3.2D-13, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.091030 1 C s 43 -37.091031 2 C s
15 10.378373 1 C px 44 10.378373 2 C px
10 -3.010889 1 C s 39 3.010890 2 C s
6 0.603682 1 C s 35 -0.603682 2 C s
29 0.418362 1 C dzz 58 -0.418362 2 C dzz
Vector 18 Occ=0.000000D+00 E= 2.613188D-01
MO Center= 6.0D-08, -5.9D-14, 1.3D-14, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.746117 1 C s 39 -3.746116 2 C s
14 -3.664282 1 C s 43 3.664282 2 C s
11 2.866908 1 C px 40 2.866908 2 C px
15 -1.491767 1 C px 44 -1.491768 2 C px
7 0.345679 1 C px 36 0.345679 2 C px
Vector 19 Occ=0.000000D+00 E= 3.530770D-01
MO Center= -8.3D-07, 1.8D-13, -6.6D-14, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.306783 1 C s 39 5.306778 2 C s
6 -2.322406 1 C s 35 -2.322404 2 C s
24 -1.218183 1 C dxx 27 -1.212567 1 C dyy
53 -1.218181 2 C dxx 56 -1.212566 2 C dyy
29 -1.190208 1 C dzz 58 -1.190207 2 C dzz
Vector 20 Occ=0.000000D+00 E= 4.451012D-01
MO Center= -6.6D-05, 2.3D-13, -1.0D-13, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.028070 1 C s 43 -16.028047 2 C s
10 -6.542623 1 C s 39 6.542568 2 C s
15 3.902745 1 C px 44 3.902804 2 C px
6 2.567868 1 C s 35 -2.567854 2 C s
24 1.820475 1 C dxx 53 -1.820468 2 C dxx
Vector 21 Occ=0.000000D+00 E= 4.466313D-01
MO Center= 6.7D-05, -2.0D-14, 1.3D-15, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.203697 1 C px 40 -1.203738 2 C px
10 -0.903321 1 C s 39 -0.903766 2 C s
15 -0.859807 1 C px 44 0.859544 2 C px
7 -0.507421 1 C px 36 0.507432 2 C px
14 0.346344 1 C s 43 0.347425 2 C s
Vector 22 Occ=0.000000D+00 E= 4.714679D-01
MO Center= -2.6D-06, 1.1D-13, -2.9D-14, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.947213 1 C pz 42 0.947209 2 C pz
9 -0.546035 1 C pz 38 -0.546034 2 C pz
17 -0.418111 1 C pz 46 -0.418108 2 C pz
12 0.270510 1 C py 41 0.270509 2 C py
26 -0.265453 1 C dxz 55 0.265453 2 C dxz
Vector 23 Occ=0.000000D+00 E= 4.776600D-01
MO Center= -2.8D-06, 2.6D-14, -5.7D-15, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.943566 1 C py 41 0.943562 2 C py
8 -0.535138 1 C py 37 -0.535137 2 C py
16 -0.414891 1 C py 45 -0.414887 2 C py
25 -0.294402 1 C dxy 54 0.294403 2 C dxy
13 -0.269236 1 C pz 42 -0.269234 2 C pz
Vector 24 Occ=0.000000D+00 E= 5.102351D-01
MO Center= -4.6D-07, -8.2D-14, 1.4D-14, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.865594 1 C dyz 57 0.865594 2 C dyz
29 -0.300846 1 C dzz 58 -0.300846 2 C dzz
27 0.297827 1 C dyy 56 0.297826 2 C dyy
Vector 25 Occ=0.000000D+00 E= 5.143953D-01
MO Center= -5.0D-07, -2.0D-13, 8.1D-14, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.598611 1 C dyz 57 0.598611 2 C dyz
29 0.445364 1 C dzz 58 0.445363 2 C dzz
27 -0.420090 1 C dyy 56 -0.420090 2 C dyy
10 -0.082753 1 C s 39 -0.082752 2 C s
6 0.043038 1 C s 35 0.043038 2 C s
Vector 26 Occ=0.000000D+00 E= 5.311438D-01
MO Center= 2.5D-06, 6.3D-15, -9.2D-14, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.666132 1 C pz 42 -1.666135 2 C pz
17 -1.150826 1 C pz 46 1.150827 2 C pz
9 -0.585031 1 C pz 38 0.585033 2 C pz
12 0.447404 1 C py 41 -0.447405 2 C py
16 -0.308933 1 C py 45 0.308933 2 C py
Vector 27 Occ=0.000000D+00 E= 5.361251D-01
MO Center= 2.7D-06, 1.1D-13, -3.0D-14, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.658501 1 C py 41 -1.658503 2 C py
16 -1.144263 1 C py 45 1.144264 2 C py
8 -0.585712 1 C py 37 0.585714 2 C py
13 -0.444912 1 C pz 42 0.444913 2 C pz
17 0.307061 1 C pz 46 -0.307061 2 C pz
Vector 28 Occ=0.000000D+00 E= 5.766112D-01
MO Center= 2.4D-07, -2.7D-13, 2.0D-13, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.779019 1 C s 43 -17.779019 2 C s
10 -15.613834 1 C s 39 15.613834 2 C s
11 -5.524980 1 C px 40 -5.524980 2 C px
15 5.015261 1 C px 44 5.015262 2 C px
6 3.145069 1 C s 35 -3.145069 2 C s
Vector 29 Occ=0.000000D+00 E= 6.573845D-01
MO Center= -2.2D-07, 4.2D-14, -1.3D-14, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.982610 1 C dxy 54 -0.982609 2 C dxy
26 -0.320302 1 C dxz 55 0.320302 2 C dxz
8 -0.312769 1 C py 37 -0.312770 2 C py
12 0.143851 1 C py 41 0.143851 2 C py
9 0.101848 1 C pz 38 0.101848 2 C pz
Vector 30 Occ=0.000000D+00 E= 6.642815D-01
MO Center= -2.4D-07, -2.8D-14, 1.1D-14, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.992641 1 C dxz 55 -0.992641 2 C dxz
25 0.323427 1 C dxy 54 -0.323427 2 C dxy
9 -0.297813 1 C pz 38 -0.297814 2 C pz
13 0.117062 1 C pz 42 0.117062 2 C pz
8 -0.097114 1 C py 37 -0.097115 2 C py
Vector 31 Occ=0.000000D+00 E= 7.768745D-01
MO Center= 4.6D-07, -8.4D-15, -9.0D-16, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.237378 1 C dyz 57 -1.237379 2 C dyz
29 -0.419407 1 C dzz 58 0.419407 2 C dzz
27 0.413875 1 C dyy 56 -0.413875 2 C dyy
Vector 32 Occ=0.000000D+00 E= 7.800086D-01
MO Center= 5.0D-07, -3.5D-14, 1.2D-14, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.833510 1 C dyz 57 -0.833510 2 C dyz
29 0.635700 1 C dzz 58 -0.635700 2 C dzz
27 -0.601922 1 C dyy 56 0.601922 2 C dyy
14 0.204469 1 C s 43 -0.204469 2 C s
10 -0.167294 1 C s 39 0.167294 2 C s
Vector 33 Occ=0.000000D+00 E= 1.095405D+00
MO Center= -2.9D-07, -2.0D-14, 7.4D-15, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.158418 1 C s 39 4.158408 2 C s
6 -2.066457 1 C s 35 -2.066456 2 C s
27 -1.890860 1 C dyy 29 -1.896003 1 C dzz
56 -1.890858 2 C dyy 58 -1.896002 2 C dzz
11 1.264843 1 C px 40 -1.264840 2 C px
Vector 34 Occ=0.000000D+00 E= 1.123691D+00
MO Center= 2.9D-07, -7.5D-14, 2.9D-14, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.601448 1 C dxy 54 2.601449 2 C dxy
12 1.381169 1 C py 41 -1.381169 2 C py
26 -0.996754 1 C dxz 55 -0.996754 2 C dxz
13 -0.528278 1 C pz 42 0.528278 2 C pz
16 -0.352653 1 C py 45 0.352653 2 C py
Vector 35 Occ=0.000000D+00 E= 1.126305D+00
MO Center= 3.2D-07, -1.0D-14, 5.7D-16, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.602251 1 C dxz 55 2.602252 2 C dxz
13 1.370756 1 C pz 42 -1.370756 2 C pz
25 0.996945 1 C dxy 54 0.996946 2 C dxy
12 0.526063 1 C py 41 -0.526063 2 C py
17 -0.347662 1 C pz 46 0.347662 2 C pz
Vector 36 Occ=0.000000D+00 E= 1.249066D+00
MO Center= -2.7D-06, 5.4D-14, -1.6D-14, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 4.193780 1 C px 40 4.193779 2 C px
10 3.581505 1 C s 39 -3.581518 2 C s
24 3.029746 1 C dxx 53 -3.029741 2 C dxx
6 1.462350 1 C s 35 -1.462348 2 C s
7 1.303467 1 C px 36 1.303468 2 C px
Vector 37 Occ=0.000000D+00 E= 1.319355D+00
MO Center= 2.1D-06, -2.1D-14, 6.0D-15, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.319784 1 C s 39 4.319747 2 C s
24 -2.147790 1 C dxx 53 -2.147795 2 C dxx
27 -1.311580 1 C dyy 29 -1.314660 1 C dzz
56 -1.311576 2 C dyy 58 -1.314655 2 C dzz
14 -0.518328 1 C s 43 -0.518307 2 C s
Vector 38 Occ=0.000000D+00 E= 1.399605D+00
MO Center= 9.7D-07, -6.4D-15, 1.0D-14, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 16.147075 1 C s 39 -16.147084 2 C s
14 -12.685679 1 C s 43 12.685680 2 C s
11 3.976557 1 C px 40 3.976557 2 C px
15 -3.343420 1 C px 44 -3.343420 2 C px
27 -3.137981 1 C dyy 29 -3.143598 1 C dzz
Vector 39 Occ=0.000000D+00 E= 2.495642D+00
MO Center= -1.6D-06, 1.5D-14, -5.4D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.024360 1 C py 37 1.024357 2 C py
4 -0.868887 1 C py 33 -0.868885 2 C py
12 -0.489742 1 C py 41 -0.489741 2 C py
9 -0.344065 1 C pz 38 -0.344064 2 C pz
5 0.291850 1 C pz 34 0.291849 2 C pz
Vector 40 Occ=0.000000D+00 E= 2.498867D+00
MO Center= -1.7D-06, 4.0D-15, 4.1D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.025003 1 C pz 38 1.025000 2 C pz
5 -0.868681 1 C pz 34 -0.868679 2 C pz
13 -0.488501 1 C pz 42 -0.488500 2 C pz
8 0.344283 1 C py 37 0.344282 2 C py
4 -0.291772 1 C py 33 -0.291771 2 C py
Vector 41 Occ=0.000000D+00 E= 2.667186D+00
MO Center= 1.5D-06, 2.4D-15, -1.2D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.207612 1 C py 37 -1.207614 2 C py
4 -0.891767 1 C py 33 0.891769 2 C py
25 0.536782 1 C dxy 54 0.536781 2 C dxy
12 -0.533899 1 C py 41 0.533900 2 C py
9 -0.400793 1 C pz 38 0.400793 2 C pz
Vector 42 Occ=0.000000D+00 E= 2.672091D+00
MO Center= 1.6D-06, 3.2D-15, -2.0D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.209050 1 C pz 38 -1.209053 2 C pz
5 -0.890816 1 C pz 34 0.890818 2 C pz
26 0.539960 1 C dxz 55 0.539959 2 C dxz
13 -0.531775 1 C pz 42 0.531776 2 C pz
8 0.401256 1 C py 37 -0.401257 2 C py
Vector 43 Occ=0.000000D+00 E= 2.764762D+00
MO Center= -3.3D-07, 4.6D-16, -2.2D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 -0.986218 1 C px 36 0.986216 2 C px
3 0.963871 1 C px 32 -0.963870 2 C px
11 0.545545 1 C px 40 -0.545547 2 C px
15 -0.292456 1 C px 44 0.292456 2 C px
24 -0.222615 1 C dxx 53 -0.222613 2 C dxx
Vector 44 Occ=0.000000D+00 E= 2.889148D+00
MO Center= -3.4D-07, -6.9D-16, 8.7D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.380528 1 C s 39 1.380525 2 C s
18 -0.848519 1 C dxx 47 -0.848519 2 C dxx
29 -0.843397 1 C dzz 58 -0.843397 2 C dzz
27 -0.837744 1 C dyy 56 -0.837744 2 C dyy
6 -0.655291 1 C s 35 -0.655291 2 C s
Vector 45 Occ=0.000000D+00 E= 3.001931D+00
MO Center= -7.0D-07, 7.2D-15, -2.1D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.311145 1 C dxy 48 -1.311144 2 C dxy
25 -0.680296 1 C dxy 54 0.680295 2 C dxy
20 -0.421243 1 C dxz 49 0.421242 2 C dxz
26 0.218544 1 C dxz 55 -0.218544 2 C dxz
12 0.143129 1 C py 41 0.143130 2 C py
Vector 46 Occ=0.000000D+00 E= 3.009296D+00
MO Center= -7.2D-07, -2.7D-15, -4.9D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.311597 1 C dxz 49 -1.311596 2 C dxz
26 -0.678639 1 C dxz 55 0.678638 2 C dxz
19 0.421374 1 C dxy 48 -0.421374 2 C dxy
25 -0.218045 1 C dxy 54 0.218045 2 C dxy
13 0.142381 1 C pz 42 0.142382 2 C pz
Vector 47 Occ=0.000000D+00 E= 3.084471D+00
MO Center= -4.1D-06, 6.2D-15, -1.4D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.124575 1 C dyz 51 1.124568 2 C dyz
28 -0.465448 1 C dyz 57 -0.465444 2 C dyz
21 0.393484 1 C dyy 23 -0.393300 1 C dzz
50 0.393482 2 C dyy 52 -0.393298 2 C dzz
27 -0.163081 1 C dyy 29 0.162564 1 C dzz
Vector 48 Occ=0.000000D+00 E= 3.091442D+00
MO Center= -4.4D-06, 9.5D-16, -1.3D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.786734 1 C dyz 51 0.786729 2 C dyz
21 -0.568585 1 C dyy 50 -0.568581 2 C dyy
23 0.555909 1 C dzz 52 0.555906 2 C dzz
28 -0.325356 1 C dyz 57 -0.325353 2 C dyz
27 0.240329 1 C dyy 56 0.240327 2 C dyy
Vector 49 Occ=0.000000D+00 E= 3.166888D+00
MO Center= 4.1D-06, 4.2D-15, -1.2D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.142848 1 C dyz 51 -1.142855 2 C dyz
28 -0.662664 1 C dyz 57 0.662667 2 C dyz
21 0.398759 1 C dyy 23 -0.398841 1 C dzz
50 -0.398762 2 C dyy 52 0.398843 2 C dzz
27 -0.231191 1 C dyy 29 0.231309 1 C dzz
Vector 50 Occ=0.000000D+00 E= 3.173727D+00
MO Center= 4.4D-06, 4.5D-16, -3.2D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.797585 1 C dyz 51 -0.797590 2 C dyz
21 -0.571684 1 C dyy 23 0.571139 1 C dzz
50 0.571688 2 C dyy 52 -0.571142 2 C dzz
28 -0.461897 1 C dyz 57 0.461899 2 C dyz
29 -0.334445 1 C dzz 58 0.334447 2 C dzz
Vector 51 Occ=0.000000D+00 E= 3.324492D+00
MO Center= 5.7D-07, -3.8D-14, 1.1D-14, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.854480 1 C s 39 -3.854480 2 C s
11 2.804337 1 C px 40 2.804337 2 C px
7 2.557084 1 C px 36 2.557085 2 C px
24 2.260401 1 C dxx 53 -2.260402 2 C dxx
6 1.153640 1 C s 35 -1.153639 2 C s
Vector 52 Occ=0.000000D+00 E= 3.407541D+00
MO Center= 8.2D-07, 5.7D-14, -1.8D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.368975 1 C dxy 48 1.368976 2 C dxy
25 -1.221987 1 C dxy 54 -1.221988 2 C dxy
12 -0.591954 1 C py 41 0.591954 2 C py
20 -0.439408 1 C dxz 49 -0.439408 2 C dxz
26 0.392139 1 C dxz 55 0.392140 2 C dxz
Vector 53 Occ=0.000000D+00 E= 3.415790D+00
MO Center= 8.4D-07, -1.1D-15, 1.0D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.368795 1 C dxz 49 1.368796 2 C dxz
26 -1.216415 1 C dxz 55 -1.216415 2 C dxz
13 -0.589049 1 C pz 42 0.589049 2 C pz
19 0.439352 1 C dxy 48 0.439352 2 C dxy
25 -0.390530 1 C dxy 54 -0.390530 2 C dxy
Vector 54 Occ=0.000000D+00 E= 4.234035D+00
MO Center= 2.0D-07, -4.3D-15, 4.4D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.520301 1 C s 39 -3.520302 2 C s
14 -2.911877 1 C s 43 2.911877 2 C s
7 -1.747157 1 C px 36 -1.747157 2 C px
6 -1.678163 1 C s 35 1.678163 2 C s
24 -1.139521 1 C dxx 53 1.139521 2 C dxx
Vector 55 Occ=0.000000D+00 E= 8.346890D+00
MO Center= -1.2D-06, 4.5D-16, 2.0D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.177096 1 C s 35 5.177089 2 C s
10 2.775679 1 C s 39 2.775670 2 C s
18 -2.245235 1 C dxx 21 -2.243244 1 C dyy
23 -2.244364 1 C dzz 47 -2.245231 2 C dxx
50 -2.243240 2 C dyy 52 -2.244361 2 C dzz
Vector 56 Occ=0.000000D+00 E= 8.634170D+00
MO Center= 1.2D-06, -5.6D-16, -8.0D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.566822 1 C s 39 -5.566826 2 C s
6 4.671754 1 C s 35 -4.671762 2 C s
14 -3.865077 1 C s 43 3.865077 2 C s
21 -2.241442 1 C dyy 23 -2.242658 1 C dzz
50 2.241446 2 C dyy 52 2.242661 2 C dzz
Vector 57 Occ=0.000000D+00 E= 3.274449D+01
MO Center= -2.4D-07, 1.9D-16, -1.8D-17, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.146108 1 C s 35 4.146107 2 C s
10 3.290430 1 C s 39 3.290427 2 C s
2 -3.019759 1 C s 31 -3.019758 2 C s
18 -1.833504 1 C dxx 47 -1.833503 2 C dxx
21 -1.783973 1 C dyy 23 -1.784101 1 C dzz
Vector 58 Occ=0.000000D+00 E= 3.410376D+01
MO Center= 2.4D-07, -2.7D-16, -1.6D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.013356 1 C s 39 -7.013357 2 C s
14 -5.064504 1 C s 43 5.064504 2 C s
6 3.869606 1 C s 35 -3.869607 2 C s
2 -3.145549 1 C s 31 3.145550 2 C s
27 -2.052272 1 C dyy 29 -2.052155 1 C dzz
Final MO vectors
----------------
global array: alpha evecs[1:58,1:58], handle: -995
1 2 3 4 5 6
----------- ----------- ----------- ----------- ----------- -----------
1 0.40053 0.39997 -0.08939 -0.08747 -0.00000 0.02892
2 0.31953 0.31845 -0.13226 -0.13361 -0.00000 0.04591
3 0.00111 0.00073 0.09994 -0.08344 -0.00000 0.21043
4 -0.00000 -0.00000 -0.00000 -0.00000 0.06036 -0.00000
5 0.00000 0.00000 0.00000 0.00000 0.19103 0.00000
6 0.02671 0.02237 0.38981 0.44389 0.00000 -0.13115
7 -0.00019 0.00264 0.13664 -0.10001 -0.00000 0.29040
8 0.00000 0.00000 -0.00000 -0.00000 0.08951 -0.00000
9 -0.00000 -0.00000 0.00000 0.00000 0.28323 0.00000
10 0.02917 0.06006 0.13398 0.25424 0.00000 -0.24144
11 0.00019 0.00990 0.03124 -0.10008 -0.00000 0.20616
12 -0.00000 -0.00000 -0.00000 0.00000 0.06801 -0.00000
13 -0.00000 0.00000 -0.00000 -0.00000 0.21558 0.00000
14 -0.00280 -0.04521 0.00281 0.21411 -0.00000 -0.06607
15 -0.00097 -0.01143 -0.00220 0.03870 -0.00000 0.01875
16 -0.00000 0.00000 0.00000 -0.00000 0.00630 -0.00000
17 -0.00000 -0.00000 -0.00000 0.00000 0.02003 0.00000
18 -0.00971 -0.00903 0.02043 -0.00074 0.00000 0.01658
19 -0.00000 0.00000 0.00000 0.00000 0.00786 -0.00000
20 0.00000 0.00000 -0.00000 -0.00000 0.02488 0.00000
21 -0.00951 -0.01022 -0.00200 0.00705 -0.00000 -0.00707
22 0.00002 0.00002 -0.00048 -0.00054 -0.00000 0.00048
23 -0.00948 -0.01019 -0.00269 0.00627 0.00000 -0.00637
24 -0.01376 -0.01272 0.02663 0.02407 -0.00000 0.01101
25 -0.00000 0.00000 0.00000 0.00000 0.01609 -0.00000
26 -0.00000 0.00000 -0.00000 -0.00000 0.05075 0.00000
27 -0.01272 -0.01688 0.01277 0.03967 -0.00000 -0.01256
28 -0.00001 -0.00001 -0.00168 -0.00243 -0.00000 0.00043
29 -0.01273 -0.01690 0.01051 0.03662 0.00000 -0.01223
30 0.39983 -0.40067 -0.08939 0.08747 0.00000 0.02892
31 0.31897 -0.31901 -0.13226 0.13361 0.00000 0.04591
32 -0.00111 0.00073 -0.09994 -0.08344 -0.00000 -0.21043
33 -0.00000 0.00000 -0.00000 0.00000 0.06036 -0.00000
34 0.00000 -0.00000 0.00000 -0.00000 0.19103 0.00000
35 0.02667 -0.02241 0.38981 -0.44389 0.00000 -0.13115
36 0.00020 0.00264 -0.13664 -0.10001 0.00000 -0.29040
37 0.00000 -0.00000 -0.00000 0.00000 0.08951 -0.00000
38 -0.00000 0.00000 0.00000 -0.00000 0.28323 0.00000
39 0.02907 -0.06011 0.13398 -0.25424 -0.00000 -0.24144
40 -0.00017 0.00990 -0.03124 -0.10008 -0.00000 -0.20616
41 -0.00000 0.00000 -0.00000 -0.00000 0.06801 -0.00000
42 0.00000 -0.00000 -0.00000 0.00000 0.21558 0.00000
43 -0.00272 0.04521 0.00281 -0.21411 0.00000 -0.06607
44 0.00095 -0.01143 0.00220 0.03870 -0.00000 -0.01875
45 0.00000 -0.00000 0.00000 0.00000 0.00630 -0.00000
46 0.00000 0.00000 -0.00000 -0.00000 0.02003 0.00000
47 -0.00970 0.00905 0.02043 0.00074 -0.00000 0.01658
48 0.00000 -0.00000 -0.00000 0.00000 -0.00786 0.00000
49 0.00000 -0.00000 0.00000 -0.00000 -0.02488 -0.00000
50 -0.00949 0.01023 -0.00200 -0.00705 -0.00000 -0.00707
51 0.00002 -0.00002 -0.00048 0.00054 -0.00000 0.00048
52 -0.00946 0.01021 -0.00269 -0.00627 0.00000 -0.00637
53 -0.01374 0.01274 0.02663 -0.02407 0.00000 0.01101
54 -0.00000 0.00000 -0.00000 0.00000 -0.01609 0.00000
55 -0.00000 0.00000 0.00000 -0.00000 -0.05075 -0.00000
56 -0.01269 0.01690 0.01277 -0.03967 -0.00000 -0.01256
57 -0.00001 0.00001 -0.00168 0.00243 -0.00000 0.00043
58 -0.01270 0.01692 0.01051 -0.03662 0.00000 -0.01223
7 8 9 10 11 12
----------- ----------- ----------- ----------- ----------- -----------
1 0.00000 -0.00000 -0.00000 -0.02772 -0.02793 -0.00000
2 0.00000 -0.00000 0.00000 -0.04896 -0.04508 -0.00000
3 0.00000 -0.00000 -0.00000 -0.06154 -0.00493 0.00000
4 0.18952 0.21052 0.07446 0.00000 0.00000 -0.02266
5 -0.05983 -0.07419 0.21112 -0.00000 -0.00000 -0.07652
6 -0.00000 -0.00000 0.00000 -0.09481 0.14526 -0.00000
7 0.00000 0.00000 0.00000 -0.06879 -0.02499 0.00000
8 0.29155 0.31797 0.10998 0.00000 0.00000 -0.02658
9 -0.09202 -0.11173 0.31087 -0.00000 -0.00000 -0.08982
10 -0.00000 0.00000 -0.00000 1.17990 -0.00637 0.00000
11 0.00000 0.00000 -0.00000 -0.16311 -0.22077 0.00000
12 0.21047 0.39734 0.14257 0.00000 0.00000 -0.06225
13 -0.06655 -0.14074 0.40620 -0.00000 -0.00000 -0.21027
14 0.00000 0.00000 -0.00000 -0.96532 8.64974 -0.00000
15 0.00000 0.00000 -0.00000 0.29757 3.18390 -0.00000
16 0.01614 0.25192 0.09518 -0.00000 -0.00000 0.17616
17 -0.00513 -0.08952 0.27205 0.00000 0.00000 0.59559
18 0.00000 0.00000 0.00000 -0.00531 -0.00250 -0.00000
19 0.02489 -0.01127 -0.00375 0.00000 0.00000 -0.00356
20 -0.00786 0.00396 -0.01059 -0.00000 0.00000 -0.01200
21 -0.00000 -0.00000 -0.00000 -0.00425 0.00197 0.00000
22 0.00000 0.00000 -0.00000 0.00004 -0.00006 0.00000
23 -0.00000 0.00000 0.00000 -0.00416 0.00191 -0.00000
24 0.00000 -0.00000 0.00000 -0.15281 -0.06702 -0.00000
25 0.05170 -0.03952 -0.01151 0.00000 -0.00000 -0.00942
26 -0.01627 0.01354 -0.03151 -0.00000 0.00000 -0.03213
27 -0.00000 -0.00000 -0.00000 -0.16558 0.01632 -0.00000
28 0.00000 0.00000 -0.00000 -0.00294 -0.00133 0.00000
29 -0.00000 -0.00000 0.00000 -0.17005 0.01433 -0.00000
30 0.00000 0.00000 0.00000 -0.02772 0.02793 0.00000
31 0.00000 0.00000 0.00000 -0.04896 0.04508 0.00000
32 -0.00000 -0.00000 -0.00000 0.06154 -0.00493 -0.00000
33 0.18952 -0.21052 -0.07446 0.00000 -0.00000 -0.02266
34 -0.05983 0.07419 -0.21112 -0.00000 0.00000 -0.07652
35 -0.00000 0.00000 0.00000 -0.09481 -0.14526 0.00000
36 -0.00000 0.00000 0.00000 0.06879 -0.02499 -0.00000
37 0.29155 -0.31797 -0.10998 0.00000 -0.00000 -0.02658
38 -0.09202 0.11173 -0.31087 -0.00000 0.00000 -0.08982
39 -0.00000 -0.00000 -0.00000 1.17989 0.00636 -0.00000
40 -0.00000 0.00000 -0.00000 0.16310 -0.22077 -0.00000
41 0.21047 -0.39734 -0.14257 0.00000 -0.00000 -0.06225
42 -0.06655 0.14074 -0.40620 -0.00000 0.00000 -0.21027
43 -0.00000 -0.00000 0.00000 -0.96536 -8.64974 0.00000
44 0.00000 0.00000 -0.00000 -0.29756 3.18390 -0.00000
45 0.01614 -0.25192 -0.09518 -0.00000 0.00000 0.17616
46 -0.00513 0.08952 -0.27205 0.00000 -0.00000 0.59559
47 0.00000 -0.00000 0.00000 -0.00531 0.00250 0.00000
48 -0.02489 -0.01127 -0.00375 -0.00000 -0.00000 0.00356
49 0.00786 0.00396 -0.01059 0.00000 0.00000 0.01200
50 -0.00000 0.00000 0.00000 -0.00425 -0.00197 0.00000
51 0.00000 -0.00000 0.00000 0.00004 0.00006 0.00000
52 -0.00000 -0.00000 -0.00000 -0.00416 -0.00191 -0.00000
53 0.00000 0.00000 0.00000 -0.15281 0.06702 0.00000
54 -0.05170 -0.03952 -0.01151 -0.00000 0.00000 0.00942
55 0.01627 0.01354 -0.03151 0.00000 -0.00000 0.03213
56 -0.00000 0.00000 0.00000 -0.16558 -0.01632 0.00000
57 0.00000 -0.00000 0.00000 -0.00294 0.00133 0.00000
58 -0.00000 0.00000 -0.00000 -0.17005 -0.01433 0.00000
13 14 15 16 17 18
----------- ----------- ----------- ----------- ----------- -----------
1 -0.00000 0.00977 -0.00000 -0.00000 0.01682 -0.05263
2 -0.00000 0.01847 -0.00000 -0.00000 0.03369 -0.08168
3 -0.00000 -0.03431 -0.00000 0.00000 0.02725 0.15557
4 -0.07339 0.00000 -0.02660 -0.09455 -0.00000 -0.00000
5 0.02167 -0.00000 -0.09841 0.02525 -0.00000 0.00000
6 0.00000 0.19998 -0.00000 0.00000 0.60368 0.31614
7 -0.00000 -0.03279 -0.00000 0.00000 0.05433 0.34568
8 -0.08337 0.00000 -0.03359 -0.12033 -0.00000 -0.00000
9 0.02465 -0.00000 -0.12457 0.03222 -0.00000 0.00000
10 -0.00000 -0.96613 0.00000 -0.00000 -3.01089 3.74612
11 -0.00000 -0.07293 0.00000 0.00000 -0.04531 2.86691
12 -0.21184 0.00000 -0.10371 -0.38251 0.00000 0.00000
13 0.06259 -0.00000 -0.38510 0.10255 -0.00000 -0.00000
14 -0.00000 0.11558 -0.00000 0.00000 37.09103 -3.66428
15 0.00000 1.49035 -0.00000 0.00000 10.37837 -1.49177
16 0.59747 -0.00000 0.53899 2.01175 -0.00000 -0.00000
17 -0.17668 0.00000 2.00640 -0.54069 0.00000 0.00000
18 -0.00000 -0.00545 -0.00000 -0.00000 0.00761 -0.02531
19 -0.01146 0.00000 0.00116 0.00476 -0.00000 -0.00000
20 0.00338 -0.00000 0.00439 -0.00130 0.00000 0.00000
21 0.00000 0.00783 -0.00000 0.00000 0.00912 0.02162
22 -0.00000 -0.00027 0.00000 -0.00000 -0.00006 -0.00013
23 0.00000 0.00741 -0.00000 0.00000 0.00900 0.02142
24 -0.00000 0.10867 -0.00000 0.00000 0.41069 0.22461
25 -0.03407 0.00000 -0.01452 -0.05677 0.00000 -0.00000
26 0.01015 -0.00000 -0.05423 0.01530 -0.00000 -0.00000
27 0.00000 0.17762 -0.00000 0.00000 0.41538 0.00105
28 -0.00000 0.00290 0.00000 -0.00000 0.00180 -0.00052
29 0.00000 0.18212 -0.00000 0.00000 0.41836 0.00073
30 -0.00000 0.00977 0.00000 0.00000 -0.01682 0.05263
31 -0.00000 0.01847 0.00000 0.00000 -0.03369 0.08168
32 0.00000 0.03431 -0.00000 0.00000 0.02725 0.15557
33 -0.07339 0.00000 0.02660 0.09455 0.00000 0.00000
34 0.02167 -0.00000 0.09841 -0.02525 0.00000 -0.00000
35 0.00000 0.19998 0.00000 -0.00000 -0.60368 -0.31614
36 0.00000 0.03279 -0.00000 0.00000 0.05433 0.34568
37 -0.08337 0.00000 0.03359 0.12033 0.00000 0.00000
38 0.02465 -0.00000 0.12457 -0.03222 0.00000 -0.00000
39 0.00000 -0.96613 -0.00000 0.00000 3.01089 -3.74612
40 0.00000 0.07293 0.00000 0.00000 -0.04531 2.86691
41 -0.21184 0.00000 0.10371 0.38251 -0.00000 -0.00000
42 0.06259 -0.00000 0.38510 -0.10255 0.00000 0.00000
43 -0.00000 0.11558 0.00000 -0.00000 -37.09103 3.66428
44 -0.00000 -1.49035 -0.00000 0.00000 10.37837 -1.49177
45 0.59747 -0.00000 -0.53899 -2.01175 0.00000 0.00000
46 -0.17668 0.00000 -2.00640 0.54069 -0.00000 -0.00000
47 -0.00000 -0.00545 0.00000 0.00000 -0.00761 0.02531
48 0.01146 -0.00000 0.00116 0.00476 -0.00000 -0.00000
49 -0.00338 0.00000 0.00439 -0.00130 0.00000 0.00000
50 0.00000 0.00783 0.00000 -0.00000 -0.00912 -0.02162
51 -0.00000 -0.00027 -0.00000 0.00000 0.00006 0.00013
52 0.00000 0.00741 0.00000 0.00000 -0.00900 -0.02142
53 -0.00000 0.10867 0.00000 -0.00000 -0.41069 -0.22461
54 0.03407 -0.00000 -0.01452 -0.05677 0.00000 -0.00000
55 -0.01015 0.00000 -0.05423 0.01530 -0.00000 0.00000
56 0.00000 0.17762 0.00000 -0.00000 -0.41538 -0.00105
57 -0.00000 0.00290 -0.00000 0.00000 -0.00180 0.00052
58 0.00000 0.18212 0.00000 -0.00000 -0.41836 -0.00073
19 20 21 22 23 24
----------- ----------- ----------- ----------- ----------- -----------
1 0.05011 -0.01844 -0.01404 0.00000 -0.00000 0.00003
2 0.05683 -0.01074 -0.01916 0.00000 -0.00000 0.00003
3 0.02427 -0.22257 -0.12727 0.00000 0.00000 0.00002
4 -0.00000 0.00000 -0.00000 -0.04354 -0.14918 0.00000
5 0.00000 -0.00000 0.00000 -0.15214 0.04248 0.00000
6 -2.32241 2.56787 0.24863 -0.00000 0.00000 -0.00247
7 0.01998 -0.16559 -0.50742 0.00000 0.00000 -0.00004
8 -0.00000 0.00000 -0.00000 -0.15620 -0.53514 0.00000
9 0.00000 -0.00000 0.00000 -0.54604 0.15243 0.00000
10 5.30678 -6.54262 -0.90332 0.00000 -0.00000 0.00548
11 0.27175 0.62741 1.20370 -0.00000 -0.00000 0.00027
12 0.00000 -0.00000 0.00000 0.27051 0.94357 -0.00000
13 -0.00000 0.00000 -0.00000 0.94721 -0.26924 -0.00000
14 -0.97691 16.02807 0.34634 -0.00000 0.00000 -0.00084
15 -0.59670 3.90275 -0.85981 -0.00000 0.00000 -0.00019
16 -0.00000 0.00000 -0.00000 -0.11938 -0.41489 0.00000
17 0.00000 -0.00000 0.00000 -0.41811 0.11841 0.00000
18 -0.06095 0.03542 -0.03050 -0.00000 0.00000 -0.00008
19 -0.00000 0.00000 0.00000 -0.00716 -0.02562 0.00000
20 0.00000 -0.00000 -0.00000 -0.02509 0.00732 0.00000
21 -0.02327 0.02762 0.01785 0.00000 0.00000 0.00565
22 -0.00018 -0.00000 -0.00042 0.00000 -0.00000 0.01637
23 -0.02357 0.02769 0.01728 -0.00000 -0.00000 -0.00568
24 -1.21818 1.82047 0.11614 -0.00000 0.00000 -0.00099
25 -0.00000 0.00000 -0.00000 -0.07477 -0.29440 0.00000
26 0.00000 0.00000 -0.00000 -0.26545 0.08510 0.00000
27 -1.21257 1.27180 0.20019 0.00000 0.00000 0.29783
28 0.01439 -0.00359 -0.00099 0.00000 -0.00000 0.86559
29 -1.19021 1.26514 0.19831 -0.00000 -0.00000 -0.30085
30 0.05011 0.01844 -0.01404 0.00000 -0.00000 0.00003
31 0.05683 0.01074 -0.01916 0.00000 -0.00000 0.00003
32 -0.02427 -0.22256 0.12729 0.00000 -0.00000 -0.00002
33 -0.00000 -0.00000 -0.00000 -0.04354 -0.14918 0.00000
34 0.00000 0.00000 0.00000 -0.15214 0.04248 0.00000
35 -2.32240 -2.56785 0.24880 0.00000 0.00000 -0.00247
36 -0.01998 -0.16556 0.50743 0.00000 -0.00000 0.00004
37 -0.00000 -0.00000 -0.00000 -0.15620 -0.53514 0.00000
38 0.00000 0.00000 0.00000 -0.54603 0.15242 0.00000
39 5.30678 6.54257 -0.90377 -0.00000 -0.00000 0.00548
40 -0.27175 0.62733 -1.20374 -0.00000 0.00000 -0.00027
41 0.00000 0.00000 0.00000 0.27051 0.94356 -0.00000
42 -0.00000 -0.00000 -0.00000 0.94721 -0.26923 -0.00000
43 -0.97689 -16.02805 0.34743 0.00000 -0.00000 -0.00084
44 0.59670 3.90280 0.85954 -0.00000 0.00000 0.00019
45 -0.00000 -0.00000 -0.00000 -0.11938 -0.41489 0.00000
46 0.00000 0.00000 0.00000 -0.41811 0.11841 0.00000
47 -0.06095 -0.03543 -0.03050 0.00000 0.00000 -0.00008
48 0.00000 0.00000 -0.00000 0.00716 0.02562 -0.00000
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50 -0.02327 -0.02762 0.01785 0.00000 0.00000 0.00565
51 -0.00018 0.00000 -0.00042 0.00000 -0.00000 0.01637
52 -0.02357 -0.02768 0.01728 -0.00000 -0.00000 -0.00568
53 -1.21818 -1.82047 0.11626 0.00000 -0.00000 -0.00099
54 0.00000 0.00000 0.00000 0.07477 0.29440 -0.00000
55 -0.00000 0.00000 0.00000 0.26545 -0.08510 -0.00000
56 -1.21257 -1.27179 0.20028 0.00000 0.00000 0.29783
57 0.01439 0.00359 -0.00099 0.00000 -0.00000 0.86559
58 -1.19021 -1.26513 0.19839 -0.00000 -0.00000 -0.30085
25 26 27 28 29 30
----------- ----------- ----------- ----------- ----------- -----------
1 -0.00228 -0.00000 0.00000 -0.05360 0.00000 0.00000
2 -0.00298 -0.00000 0.00000 -0.07754 0.00000 0.00000
3 -0.00035 0.00000 -0.00000 0.19897 0.00000 -0.00000
4 -0.00000 -0.04849 -0.17957 -0.00000 -0.09390 -0.02894
5 0.00000 -0.18052 0.04816 0.00000 0.03055 -0.08867
6 0.04304 0.00000 -0.00000 3.14507 -0.00000 -0.00000
7 -0.00495 0.00000 -0.00000 0.23986 0.00000 -0.00000
8 -0.00000 -0.15693 -0.58571 -0.00000 -0.31277 -0.09711
9 0.00000 -0.58503 0.15730 0.00000 0.10185 -0.29781
10 -0.08275 -0.00000 0.00000 -15.61383 -0.00000 0.00000
11 0.00240 -0.00000 0.00000 -5.52498 -0.00000 0.00000
12 0.00000 0.44740 1.65850 0.00000 0.14385 0.03826
13 -0.00000 1.66613 -0.44491 -0.00000 -0.04673 0.11706
14 0.01610 0.00000 -0.00000 17.77902 0.00000 -0.00000
15 0.00408 0.00000 -0.00000 5.01526 0.00000 -0.00000
16 -0.00000 -0.30893 -1.14426 -0.00000 -0.03085 -0.00682
17 0.00000 -1.15083 0.30706 0.00000 0.01000 -0.02083
18 0.00201 0.00000 -0.00000 0.03249 0.00000 -0.00000
19 -0.00000 -0.00726 -0.02569 -0.00000 0.03843 0.01178
20 0.00000 -0.02687 0.00684 0.00000 -0.01249 0.03602
21 -0.00742 0.00000 -0.00000 0.02552 -0.00000 0.00000
22 0.01099 0.00000 -0.00000 0.00041 -0.00000 0.00000
23 0.00848 0.00000 -0.00000 0.02619 -0.00000 -0.00000
24 0.02131 0.00000 -0.00000 0.87672 -0.00000 -0.00000
25 -0.00000 0.05363 0.17990 -0.00000 0.98261 0.32343
26 0.00000 0.19794 -0.04777 0.00000 -0.32030 0.99264
27 -0.42009 0.00000 -0.00000 1.73429 -0.00000 -0.00000
28 0.59861 0.00000 -0.00000 -0.01111 0.00000 -0.00000
29 0.44536 0.00000 -0.00000 1.71589 -0.00000 -0.00000
30 -0.00228 0.00000 -0.00000 0.05360 0.00000 -0.00000
31 -0.00298 0.00000 -0.00000 0.07754 0.00000 -0.00000
32 0.00035 0.00000 -0.00000 0.19897 -0.00000 -0.00000
33 -0.00000 0.04849 0.17957 0.00000 -0.09390 -0.02894
34 0.00000 0.18052 -0.04816 -0.00000 0.03055 -0.08867
35 0.04304 -0.00000 0.00000 -3.14507 -0.00000 0.00000
36 0.00495 0.00000 -0.00000 0.23986 0.00000 -0.00000
37 -0.00000 0.15693 0.58571 0.00000 -0.31277 -0.09711
38 0.00000 0.58503 -0.15730 -0.00000 0.10185 -0.29781
39 -0.08275 0.00000 -0.00000 15.61383 0.00000 -0.00000
40 -0.00240 -0.00000 0.00000 -5.52498 -0.00000 0.00000
41 0.00000 -0.44740 -1.65850 -0.00000 0.14385 0.03826
42 -0.00000 -1.66613 0.44491 0.00000 -0.04673 0.11706
43 0.01610 -0.00000 0.00000 -17.77902 -0.00000 0.00000
44 -0.00408 0.00000 -0.00000 5.01526 0.00000 -0.00000
45 -0.00000 0.30893 1.14426 0.00000 -0.03085 -0.00682
46 0.00000 1.15083 -0.30706 -0.00000 0.01000 -0.02083
47 0.00201 -0.00000 0.00000 -0.03249 0.00000 0.00000
48 0.00000 -0.00726 -0.02569 -0.00000 -0.03843 -0.01178
49 -0.00000 -0.02687 0.00684 0.00000 0.01249 -0.03602
50 -0.00742 -0.00000 0.00000 -0.02552 -0.00000 0.00000
51 0.01099 -0.00000 0.00000 -0.00041 -0.00000 0.00000
52 0.00848 0.00000 0.00000 -0.02619 -0.00000 -0.00000
53 0.02131 -0.00000 0.00000 -0.87672 -0.00000 0.00000
54 0.00000 0.05363 0.17989 -0.00000 -0.98261 -0.32343
55 -0.00000 0.19794 -0.04777 0.00000 0.32030 -0.99264
56 -0.42009 -0.00000 0.00000 -1.73429 -0.00000 0.00000
57 0.59861 -0.00000 0.00000 0.01111 0.00000 -0.00000
58 0.44536 -0.00000 0.00000 -1.71589 -0.00000 0.00000
31 32 33 34 35 36
----------- ----------- ----------- ----------- ----------- -----------
1 -0.00001 -0.00163 -0.02252 0.00000 0.00000 0.01954
2 -0.00005 -0.00249 -0.06232 0.00000 0.00000 0.05604
3 -0.00001 0.00134 -0.02069 0.00000 0.00000 0.21854
4 0.00000 -0.00000 -0.00000 0.05326 0.02074 -0.00000
5 0.00000 0.00000 -0.00000 -0.02050 0.05440 0.00000
6 -0.00407 0.04753 -2.06646 0.00000 -0.00000 1.46235
7 0.00005 0.00613 -0.55845 0.00000 -0.00000 1.30347
8 0.00000 -0.00000 0.00000 0.19031 0.07337 -0.00000
9 0.00000 0.00000 -0.00000 -0.07309 0.19195 0.00000
10 0.01963 -0.16729 4.15842 -0.00000 0.00000 3.58151
11 0.00534 -0.05032 1.26484 0.00000 0.00000 4.19378
12 -0.00000 0.00000 0.00000 1.38117 0.52606 -0.00000
13 0.00000 -0.00000 -0.00000 -0.52828 1.37076 0.00000
14 -0.02081 0.20447 -0.32158 0.00000 -0.00000 0.70756
15 -0.00559 0.05622 -0.41232 0.00000 -0.00000 -0.17648
16 0.00000 -0.00000 -0.00000 -0.35265 -0.13362 0.00000
17 0.00000 0.00000 0.00000 0.13469 -0.34766 -0.00000
18 -0.00007 0.00071 -0.03265 0.00000 0.00000 0.02424
19 0.00000 -0.00000 0.00000 -0.00616 -0.00303 -0.00000
20 0.00000 0.00000 -0.00000 0.00253 -0.00835 0.00000
21 0.00406 -0.00537 -0.04075 0.00000 -0.00000 0.02757
22 0.01213 0.00765 -0.00039 0.00000 0.00000 0.00032
23 -0.00415 0.00605 -0.04126 0.00000 0.00000 0.02800
24 -0.00191 0.01788 -0.13822 0.00000 0.00000 3.02975
25 0.00000 -0.00000 -0.00000 2.60145 0.99695 -0.00000
26 0.00000 0.00000 -0.00000 -0.99675 2.60225 0.00000
27 0.41387 -0.60192 -1.89086 0.00000 -0.00000 0.46941
28 1.23738 0.83351 -0.00389 0.00000 -0.00000 -0.00115
29 -0.41941 0.63570 -1.89600 0.00000 0.00000 0.46773
30 0.00001 0.00163 -0.02252 -0.00000 -0.00000 -0.01954
31 0.00005 0.00249 -0.06232 -0.00000 -0.00000 -0.05604
32 -0.00001 0.00134 0.02069 0.00000 0.00000 0.21854
33 -0.00000 0.00000 -0.00000 -0.05326 -0.02074 0.00000
34 -0.00000 -0.00000 0.00000 0.02050 -0.05440 -0.00000
35 0.00407 -0.04753 -2.06646 -0.00000 -0.00000 -1.46235
36 0.00005 0.00613 0.55845 0.00000 0.00000 1.30347
37 -0.00000 0.00000 0.00000 -0.19031 -0.07337 0.00000
38 -0.00000 -0.00000 -0.00000 0.07309 -0.19195 -0.00000
39 -0.01963 0.16729 4.15841 0.00000 0.00000 -3.58152
40 0.00534 -0.05032 -1.26484 0.00000 -0.00000 4.19378
41 0.00000 -0.00000 -0.00000 -1.38117 -0.52606 0.00000
42 -0.00000 0.00000 0.00000 0.52828 -1.37076 -0.00000
43 0.02081 -0.20447 -0.32158 -0.00000 0.00000 -0.70756
44 -0.00559 0.05622 0.41232 -0.00000 -0.00000 -0.17648
45 -0.00000 0.00000 0.00000 0.35265 0.13362 -0.00000
46 -0.00000 -0.00000 -0.00000 -0.13469 0.34766 0.00000
47 0.00007 -0.00071 -0.03265 -0.00000 -0.00000 -0.02424
48 0.00000 -0.00000 -0.00000 -0.00616 -0.00303 -0.00000
49 0.00000 -0.00000 0.00000 0.00253 -0.00835 0.00000
50 -0.00406 0.00537 -0.04075 -0.00000 -0.00000 -0.02757
51 -0.01213 -0.00765 -0.00039 -0.00000 0.00000 -0.00032
52 0.00415 -0.00605 -0.04126 -0.00000 -0.00000 -0.02800
53 0.00191 -0.01788 -0.13822 -0.00000 -0.00000 -3.02974
54 0.00000 -0.00000 0.00000 2.60145 0.99695 -0.00000
55 0.00000 0.00000 -0.00000 -0.99675 2.60225 0.00000
56 -0.41388 0.60192 -1.89086 -0.00000 -0.00000 -0.46940
57 -1.23738 -0.83351 -0.00389 -0.00000 0.00000 0.00115
58 0.41941 -0.63570 -1.89600 -0.00000 -0.00000 -0.46773
37 38 39 40 41 42
----------- ----------- ----------- ----------- ----------- -----------
1 -0.08836 -0.08752 -0.00000 0.00000 -0.00000 0.00000
2 -0.21183 -0.20431 0.00000 -0.00000 -0.00000 -0.00000
3 -0.04767 0.06178 -0.00000 -0.00000 -0.00000 0.00000
4 -0.00000 0.00000 -0.86889 -0.29177 -0.89177 -0.29566
5 0.00000 0.00000 0.29185 -0.86868 0.29595 -0.89082
6 -0.35879 -2.82723 -0.00000 -0.00000 0.00000 0.00000
7 0.32309 0.15046 0.00000 -0.00000 0.00000 -0.00000
8 0.00000 0.00000 1.02436 0.34428 1.20761 0.40126
9 -0.00000 -0.00000 -0.34407 1.02500 -0.40079 1.20905
10 4.31978 16.14707 0.00000 0.00000 0.00000 0.00000
11 -0.42558 3.97656 -0.00000 0.00000 0.00000 0.00000
12 -0.00000 0.00000 -0.48974 -0.16412 -0.53390 -0.17655
13 0.00000 0.00000 0.16446 -0.48850 0.17713 -0.53177
14 -0.51833 -12.68568 -0.00000 -0.00000 -0.00000 0.00000
15 -0.07073 -3.34342 -0.00000 -0.00000 -0.00000 0.00000
16 0.00000 0.00000 0.14323 0.04807 0.34303 0.11367
17 0.00000 -0.00000 -0.04811 0.14312 -0.11383 0.34247
18 0.01307 -0.03197 -0.00000 -0.00000 -0.00000 -0.00000
19 0.00000 0.00000 0.17680 0.05852 -0.11408 -0.03844
20 -0.00000 -0.00000 -0.05930 0.17398 0.03789 -0.11590
21 -0.04742 -0.04860 0.00000 0.00000 0.00000 0.00000
22 0.00018 0.00049 -0.00000 0.00000 -0.00000 0.00000
23 -0.04718 -0.04782 -0.00000 -0.00000 -0.00000 -0.00000
24 -2.14779 -1.73514 0.00000 -0.00000 0.00000 0.00000
25 -0.00000 0.00000 -0.20792 -0.06901 0.53678 0.17915
26 -0.00000 0.00000 0.06976 -0.20524 -0.17820 0.53996
27 -1.31158 -3.13798 -0.00000 -0.00000 -0.00000 -0.00000
28 -0.00212 -0.00434 0.00000 -0.00000 0.00000 -0.00000
29 -1.31466 -3.14360 -0.00000 -0.00000 -0.00000 0.00000
30 -0.08836 0.08752 0.00000 0.00000 0.00000 0.00000
31 -0.21183 0.20431 0.00000 0.00000 0.00000 0.00000
32 0.04767 0.06178 0.00000 0.00000 -0.00000 -0.00000
33 -0.00000 0.00000 -0.86889 -0.29177 0.89177 0.29566
34 0.00000 -0.00000 0.29185 -0.86868 -0.29595 0.89082
35 -0.35879 2.82723 0.00000 0.00000 -0.00000 0.00000
36 -0.32309 0.15046 -0.00000 -0.00000 0.00000 -0.00000
37 0.00000 -0.00000 1.02436 0.34428 -1.20761 -0.40126
38 -0.00000 -0.00000 -0.34406 1.02500 0.40079 -1.20905
39 4.31975 -16.14708 -0.00000 -0.00000 -0.00000 -0.00000
40 0.42560 3.97656 0.00000 0.00000 0.00000 0.00000
41 -0.00000 0.00000 -0.48974 -0.16412 0.53390 0.17655
42 0.00000 -0.00000 0.16446 -0.48850 -0.17713 0.53178
43 -0.51831 12.68568 0.00000 0.00000 0.00000 -0.00000
44 0.07073 -3.34342 -0.00000 -0.00000 -0.00000 0.00000
45 0.00000 -0.00000 0.14322 0.04807 -0.34303 -0.11367
46 -0.00000 0.00000 -0.04811 0.14312 0.11383 -0.34247
47 0.01307 0.03197 -0.00000 -0.00000 0.00000 -0.00000
48 -0.00000 0.00000 -0.17680 -0.05852 -0.11408 -0.03844
49 0.00000 -0.00000 0.05930 -0.17398 0.03789 -0.11590
50 -0.04742 0.04860 0.00000 0.00000 -0.00000 -0.00000
51 0.00018 -0.00049 -0.00000 0.00000 0.00000 -0.00000
52 -0.04718 0.04782 -0.00000 -0.00000 0.00000 0.00000
53 -2.14779 1.73514 0.00000 0.00000 -0.00000 0.00000
54 -0.00000 0.00000 0.20793 0.06901 0.53678 0.17915
55 -0.00000 0.00000 -0.06976 0.20524 -0.17820 0.53996
56 -1.31158 3.13798 0.00000 0.00000 0.00000 0.00000
57 -0.00212 0.00434 0.00000 -0.00000 -0.00000 0.00000
58 -1.31466 3.14360 0.00000 0.00000 0.00000 0.00000
43 44 45 46 47 48
----------- ----------- ----------- ----------- ----------- -----------
1 -0.00830 -0.01804 -0.00000 -0.00000 -0.00001 0.00029
2 -0.02409 -0.06466 -0.00000 -0.00000 -0.00003 -0.00085
3 0.96387 0.10928 0.00000 0.00000 -0.00000 -0.00225
4 -0.00000 -0.00000 0.13382 0.04227 -0.00000 -0.00000
5 0.00000 0.00000 -0.04296 0.13148 -0.00000 0.00000
6 0.10454 -0.65529 -0.00000 -0.00000 -0.00015 0.01198
7 -0.98622 -0.21010 -0.00000 -0.00000 -0.00005 0.00270
8 0.00000 0.00000 -0.12611 -0.04015 0.00000 0.00000
9 -0.00000 -0.00000 0.04048 -0.12485 0.00000 -0.00000
10 0.13483 1.38053 0.00000 0.00000 0.00035 -0.01090
11 0.54554 0.46709 0.00000 0.00000 0.00015 -0.00487
12 -0.00000 -0.00000 0.14313 0.04577 -0.00000 -0.00000
13 0.00000 0.00000 -0.04595 0.14238 -0.00000 0.00000
14 0.04748 -0.08645 0.00000 0.00000 -0.00002 0.00057
15 -0.29246 -0.05462 0.00000 0.00000 -0.00002 0.00048
16 0.00000 0.00000 -0.05481 -0.01753 0.00000 0.00000
17 -0.00000 -0.00000 0.01760 -0.05454 0.00000 -0.00000
18 0.12895 -0.84852 -0.00000 -0.00000 -0.00028 0.00770
19 -0.00000 -0.00000 1.31115 0.42137 -0.00000 -0.00000
20 0.00000 0.00000 -0.42124 1.31160 -0.00000 0.00000
21 -0.06334 0.31635 0.00000 0.00000 0.39348 -0.56858
22 0.00062 0.00922 0.00000 0.00000 1.12457 0.78673
23 -0.06253 0.33027 0.00000 -0.00000 -0.39330 0.55591
24 -0.22261 0.32635 0.00000 0.00000 0.00014 -0.00552
25 0.00000 0.00000 -0.68030 -0.21805 0.00000 0.00000
26 -0.00000 -0.00000 0.21854 -0.67864 0.00000 -0.00000
27 -0.04014 -0.83774 -0.00000 -0.00000 -0.16308 0.24033
28 -0.00078 -0.00378 -0.00000 -0.00000 -0.46545 -0.32536
29 -0.04125 -0.84340 -0.00000 0.00000 0.16256 -0.22472
30 -0.00830 -0.01804 -0.00000 -0.00000 -0.00001 0.00029
31 -0.02409 -0.06466 -0.00000 0.00000 -0.00003 -0.00085
32 -0.96387 -0.10928 -0.00000 -0.00000 0.00000 0.00225
33 -0.00000 -0.00000 0.13382 0.04227 -0.00000 -0.00000
34 0.00000 0.00000 -0.04296 0.13148 -0.00000 0.00000
35 0.10454 -0.65529 -0.00000 -0.00000 -0.00015 0.01198
36 0.98622 0.21010 0.00000 0.00000 0.00005 -0.00270
37 0.00000 0.00000 -0.12611 -0.04015 0.00000 0.00000
38 -0.00000 -0.00000 0.04048 -0.12485 0.00000 -0.00000
39 0.13484 1.38053 0.00000 0.00000 0.00035 -0.01090
40 -0.54555 -0.46709 -0.00000 -0.00000 -0.00015 0.00487
41 -0.00000 -0.00000 0.14313 0.04577 -0.00000 -0.00000
42 0.00000 0.00000 -0.04595 0.14238 -0.00000 0.00000
43 0.04748 -0.08645 -0.00000 -0.00000 -0.00002 0.00057
44 0.29246 0.05462 0.00000 0.00000 0.00002 -0.00048
45 0.00000 0.00000 -0.05481 -0.01753 0.00000 0.00000
46 -0.00000 -0.00000 0.01760 -0.05454 0.00000 -0.00000
47 0.12895 -0.84852 -0.00000 -0.00000 -0.00028 0.00770
48 0.00000 0.00000 -1.31114 -0.42137 0.00000 0.00000
49 -0.00000 -0.00000 0.42124 -1.31160 0.00000 -0.00000
50 -0.06334 0.31635 0.00000 0.00000 0.39348 -0.56858
51 0.00062 0.00922 0.00000 0.00000 1.12457 0.78673
52 -0.06253 0.33027 0.00000 -0.00000 -0.39330 0.55591
53 -0.22261 0.32635 0.00000 0.00000 0.00014 -0.00552
54 -0.00000 -0.00000 0.68029 0.21804 -0.00000 -0.00000
55 0.00000 0.00000 -0.21854 0.67864 -0.00000 0.00000
56 -0.04014 -0.83774 -0.00000 -0.00000 -0.16308 0.24033
57 -0.00078 -0.00378 -0.00000 -0.00000 -0.46544 -0.32535
58 -0.04125 -0.84340 -0.00000 0.00000 0.16256 -0.22471
49 50 51 52 53 54
----------- ----------- ----------- ----------- ----------- -----------
1 -0.00001 0.00010 -0.01301 -0.00000 -0.00000 0.03370
2 -0.00001 -0.00172 -0.01392 0.00000 -0.00000 0.03925
3 0.00006 -0.00549 -0.90638 -0.00000 -0.00000 0.57503
4 0.00000 -0.00000 0.00000 -0.08724 -0.02842 -0.00000
5 0.00000 0.00000 -0.00000 0.02801 -0.08855 0.00000
6 0.00009 0.00974 1.15364 0.00000 -0.00000 -1.67816
7 -0.00016 0.01395 2.55708 0.00000 0.00000 -1.74716
8 0.00000 0.00000 -0.00000 0.04932 0.01625 0.00000
9 -0.00000 -0.00000 0.00000 -0.01584 0.05065 -0.00000
10 -0.00094 0.03965 3.85448 0.00000 0.00000 3.52030
11 -0.00044 0.02150 2.80434 0.00000 0.00000 0.59001
12 -0.00000 -0.00000 0.00000 -0.59195 -0.18913 -0.00000
13 -0.00000 0.00000 -0.00000 0.18995 -0.58905 -0.00000
14 0.00060 -0.01674 -0.82718 0.00000 -0.00000 -2.91188
15 0.00018 -0.00556 -0.38700 -0.00000 -0.00000 -0.76011
16 0.00000 0.00000 -0.00000 0.14952 0.04780 0.00000
17 0.00000 -0.00000 0.00000 -0.04798 0.14889 0.00000
18 0.00006 -0.00663 -0.33742 -0.00000 0.00000 -0.85979
19 0.00000 0.00000 -0.00000 1.36897 0.43935 0.00000
20 0.00000 -0.00000 0.00000 -0.43941 1.36879 0.00000
21 0.39876 -0.57168 0.22327 0.00000 -0.00000 0.43096
22 1.14285 0.79758 -0.00547 -0.00000 -0.00000 -0.00148
23 -0.39884 0.57114 0.21521 0.00000 0.00000 0.42873
24 -0.00014 0.01119 2.26040 0.00000 0.00000 -1.13952
25 -0.00000 -0.00000 0.00000 -1.22199 -0.39053 -0.00000
26 -0.00000 0.00000 -0.00000 0.39214 -1.21641 -0.00000
27 -0.23119 0.32742 -0.05755 0.00000 0.00000 -0.90054
28 -0.66266 -0.46190 0.00278 0.00000 0.00000 0.00115
29 0.23131 -0.33445 -0.05342 0.00000 -0.00000 -0.89880
30 0.00001 -0.00010 0.01301 0.00000 0.00000 -0.03370
31 0.00001 0.00172 0.01392 -0.00000 0.00000 -0.03925
32 0.00006 -0.00549 -0.90638 -0.00000 -0.00000 0.57503
33 -0.00000 0.00000 -0.00000 0.08724 0.02842 0.00000
34 -0.00000 -0.00000 0.00000 -0.02801 0.08855 -0.00000
35 -0.00009 -0.00974 -1.15364 -0.00000 0.00000 1.67816
36 -0.00016 0.01395 2.55708 0.00000 0.00000 -1.74716
37 0.00000 -0.00000 0.00000 -0.04932 -0.01625 -0.00000
38 0.00000 0.00000 -0.00000 0.01584 -0.05065 0.00000
39 0.00094 -0.03965 -3.85448 -0.00000 -0.00000 -3.52030
40 -0.00044 0.02150 2.80434 0.00000 0.00000 0.59001
41 0.00000 0.00000 -0.00000 0.59195 0.18913 0.00000
42 0.00000 -0.00000 0.00000 -0.18995 0.58905 0.00000
43 -0.00060 0.01674 0.82718 -0.00000 0.00000 2.91188
44 0.00018 -0.00556 -0.38700 -0.00000 -0.00000 -0.76011
45 -0.00000 -0.00000 0.00000 -0.14952 -0.04780 -0.00000
46 -0.00000 0.00000 -0.00000 0.04798 -0.14889 -0.00000
47 -0.00006 0.00663 0.33742 0.00000 0.00000 0.85979
48 -0.00000 0.00000 -0.00000 1.36898 0.43935 0.00000
49 0.00000 -0.00000 0.00000 -0.43941 1.36880 0.00000
50 -0.39876 0.57169 -0.22327 -0.00000 0.00000 -0.43096
51 -1.14285 -0.79759 0.00547 0.00000 0.00000 0.00148
52 0.39884 -0.57114 -0.21521 -0.00000 -0.00000 -0.42873
53 0.00014 -0.01119 -2.26040 -0.00000 -0.00000 1.13952
54 -0.00000 -0.00000 0.00000 -1.22199 -0.39053 -0.00000
55 -0.00000 0.00000 -0.00000 0.39214 -1.21642 -0.00000
56 0.23119 -0.32742 0.05755 -0.00000 0.00000 0.90054
57 0.66267 0.46190 -0.00278 -0.00000 -0.00000 -0.00115
58 -0.23131 0.33445 0.05342 -0.00000 0.00000 0.89880
55 56 57 58
----------- ----------- ----------- -----------
1 -0.10414 -0.12050 1.75635 1.78396
2 -1.27500 -1.27331 -3.01976 -3.14555
3 -0.06294 0.01868 -0.03259 -0.04473
4 0.00000 0.00000 0.00000 0.00000
5 0.00000 0.00000 0.00000 0.00000
6 5.17710 4.67175 4.14611 3.86961
7 0.03150 0.16434 0.01515 0.38388
8 -0.00000 -0.00000 -0.00000 -0.00000
9 -0.00000 -0.00000 -0.00000 -0.00000
10 2.77568 5.56682 3.29043 7.01336
11 0.00510 0.81802 0.01548 1.17035
12 -0.00000 0.00000 -0.00000 0.00000
13 0.00000 -0.00000 0.00000 -0.00000
14 -0.23353 -3.86508 -0.29797 -5.06450
15 -0.06666 -0.97011 -0.09349 -1.28205
16 -0.00000 0.00000 -0.00000 0.00000
17 -0.00000 0.00000 -0.00000 0.00000
18 -2.24524 -2.21814 -1.83350 -1.82509
19 0.00000 0.00000 0.00000 -0.00000
20 0.00000 -0.00000 0.00000 0.00000
21 -2.24324 -2.24144 -1.78397 -1.93307
22 -0.00079 -0.00085 -0.00009 -0.00010
23 -2.24436 -2.24266 -1.78410 -1.93322
24 -1.45147 -1.47544 -1.59757 -1.53030
25 -0.00000 0.00000 -0.00000 0.00000
26 0.00000 -0.00000 0.00000 -0.00000
27 -1.39128 -1.80118 -1.51998 -2.05227
28 0.00043 0.00050 0.00007 0.00008
29 -1.39067 -1.80046 -1.51988 -2.05216
30 -0.10414 0.12050 1.75635 -1.78396
31 -1.27499 1.27331 -3.01976 3.14555
32 0.06294 0.01868 0.03259 -0.04473
33 0.00000 -0.00000 -0.00000 -0.00000
34 -0.00000 0.00000 0.00000 -0.00000
35 5.17709 -4.67176 4.14611 -3.86961
36 -0.03150 0.16434 -0.01515 0.38388
37 -0.00000 0.00000 0.00000 -0.00000
38 0.00000 -0.00000 0.00000 -0.00000
39 2.77567 -5.56683 3.29043 -7.01336
40 -0.00510 0.81802 -0.01548 1.17035
41 0.00000 0.00000 0.00000 0.00000
42 -0.00000 0.00000 -0.00000 0.00000
43 -0.23353 3.86508 -0.29797 5.06450
44 0.06665 -0.97011 0.09349 -1.28205
45 0.00000 -0.00000 0.00000 -0.00000
46 0.00000 -0.00000 0.00000 -0.00000
47 -2.24523 2.21814 -1.83350 1.82509
48 -0.00000 0.00000 0.00000 0.00000
49 0.00000 0.00000 -0.00000 0.00000
50 -2.24324 2.24145 -1.78397 1.93307
51 -0.00079 0.00085 -0.00009 0.00010
52 -2.24436 2.24266 -1.78410 1.93322
53 -1.45146 1.47544 -1.59757 1.53030
54 -0.00000 -0.00000 -0.00000 0.00000
55 0.00000 -0.00000 0.00000 -0.00000
56 -1.39127 1.80119 -1.51998 2.05227
57 0.00043 -0.00050 0.00007 -0.00008
58 -1.39066 1.80047 -1.51988 2.05216
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 42.097767827120 0.000000000000
0.000000000000 0.000000000000 42.097767827120
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -6.000000 -6.000000 12.000000
1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000
1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000
1 0 0 1 0.000000 0.000000 0.000000 0.000000
2 2 0 0 -12.717850 -16.883367 -16.883367 21.048884
2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000
2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 2 0 -7.276057 -3.638029 -3.638029 0.000000
2 0 1 1 -0.863390 -0.431695 -0.431695 0.000000
2 0 0 2 -9.743062 -4.871531 -4.871531 0.000000
Task times cpu: 7.4s wall: 7.9s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-blyp-135851.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 6 is plotted
max element 0.35414266257864724
Task times cpu: 1.8s wall: 1.9s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-blyp-135851.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 7 is plotted
max element 0.28225360509909359
Task times cpu: 1.8s wall: 1.9s
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: 404 404 1755 1016 397 0 0 2713
number of processes/call -4.50e+15 -3.56e+14 5.35e+13 0.00e+00 0.00e+00
bytes total: 1.76e+07 4.07e+06 7.54e+06 0.00e+00 0.00e+00 2.17e+04
bytes remote: 1.21e+07 1.89e+06 5.83e+06 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 242208 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 53
current total bytes 0 0
maximum total bytes 80120 29290104
maximum total K-bytes 81 29291
maximum total M-bytes 1 30
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
and R. J. Harrison
"NWChem: Past, present, and future
J. Chem. Phys. 152, 184102 (2020)
doi:10.1063/5.0004997
AUTHORS
-------
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
Total times cpu: 11.7s wall: 12.3s
# MYMACHINENAME: Eric Bylaska - arrow14.emsl.pnl.gov :MYMACHINENAME
##################### end nwoutput #######################
All requests to Arrows were successful.
KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.