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=80168 datafilename=mo_orbital_nwchemarrows-2025-2-10-20-15-188161.out-346432-2025-2-11-6:37:2
argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2021-12-18-21-20-135859.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS0
scratch_dir /home/bylaska/Projects/Work/RUNARROWS0
######################### START NWCHEM INPUT DECK - NWJOB 135859 ########################
#
# NWChemJobId: 61bec0829990a0f8e6a0ed59
#
# NWChem Input Generation (tnt_submit5) - The current time is Sat Dec 18 21:17:49 2021
# - adding tag homolumoresubmitjob:67335:homolumoresubmitjob osmiles:[OH]:osmiles to input deck.
#
# - pubchem_synonyms = ['water', '7732-18-5', 'Distilled water', 'Dihydrogen oxide', 'Purified water', 'Sterile water', 'Water vapor', 'Water, purified', 'Water, deionized', 'Oxygen atom', 'Dihydrogen Monoxide', 'aqua', 'oxidane', 'steam', 'DHMO', 'Deion
#
# - queue_number = 135859
# - mformula = H1O1
# - name = /srv/arrows/Projects/Work/homolumo-67335.xyz theory{dft} xc{lda} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{0} basisHZ{default} mult{2} property{mo_coefficients}
# - smiles = [OH]
# - csmiles = [OH]
# - InChI = InChI=1S/HO/h1H
# - InChIKey = TUJKJAMUKRIRHC-UHFFFAOYSA-N
# - pubchem_cid = 962
# - pubchem_smiles = O
# - pubchem_iupac = oxidane
# - pubchem_synonym0 = water
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = lda
# - basis = 6-311++G(2d,2p)
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = lda
# - basis_property = 6-311++G(2d,2p)
# - basisHZ_property = default
# - type = cb
# - solvation_type = COSMO
# - charge = 0
# - mult = 2
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
#
#
#
#
# H ________________________ O.
#
#
#
#
#
title "swnc: cb theory=dft xc=lda formula=H1O1 charge=0 mult=2"
#machinejob:Shirky
#vtag= homolumoresubmitjob:67335:homolumoresubmitjob osmiles:[OH]:osmiles
echo
start dft-lda-135859
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym noautoz
O -0.117801 0.000000 0.000000
H 0.867962 0.000000 0.000000
end
basis "ao basis" cartesian print
H library 6-311++G(2d,2p)
O library 6-311++G(2d,2p)
end
dft
print "final vectors"
direct
noio
grid nodisk
mult 2
iterations 5001
end
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 1.576000 1.172000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Alpha_Orbital
vectors dft-lda-135859.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
5
gaussian
output homo-alpha.cube
end
task dplot
dplot
TITLE LUMO_Alpha_Orbital
vectors dft-lda-135859.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
6
gaussian
output lumo-alpha.cube
end
task dplot
dplot
TITLE HOMO_Beta_Orbital
vectors dft-lda-135859.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
4
gaussian
output homo-beta.cube
end
task dplot
dplot
TITLE LUMO_Beta_Orbital
vectors dft-lda-135859.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
5
gaussian
output lumo-beta.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 135859 ########################
================================================================================
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 21:20:05 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-2021-12-18-21-20-135859.nw
prefix = dft-lda-135859.
data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-lda-135859.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=lda formula=H1O1 charge=0 mult=2
-------------------------------------------------------
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 O 8.0000 -0.10952922 0.00000000 0.00000000
2 H 1.0000 0.87623378 0.00000000 0.00000000
Atomic Mass
-----------
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 4.2945596376
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
XYZ format geometry
-------------------
2
geometry
O -0.10952922 0.00000000 0.00000000
H 0.87623378 0.00000000 0.00000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 H | 1 O | 1.86282 | 0.98576
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
library name resolved from: .nwchemrc
library file name is:
Basis "ao basis" -> "" (cartesian)
-----
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
---------------- ------------------------------ ------ ---------------------
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=lda formula=H1O1 charge=0 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
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 8.000 1.576
2 1.000 1.172
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -0.20698022 0.00000000 0.00000000 1.576
2 1.65584174 0.00000000 0.00000000 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 112, 0 ) 0
2 ( 64, 0 ) 0
number of -cosmo- surface points = 176
molecular surface = 34.558 angstrom**2
molecular volume = 17.014 angstrom**3
G(cav/disp) = 1.033 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 9
Alpha electrons : 5
Beta electrons : 4
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 39
number of shells: 17
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
Slater Exchange Functional 1.000 local
VWN V Correlation Functional 1.000 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.
--- ---------- --------- --------- ---------
O 0.60 49 8.0 434
H 0.35 45 8.0 434
Grid pruning is: on
Number of quadrature shells: 94
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: -75.27760388
Non-variational initial energy
------------------------------
Total energy = -75.061626
1-e energy = -111.905381
2-e energy = 32.549196
HOMO = -0.425906
LUMO = 0.035611
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 62256670
Stack Space remaining (MW): 62.26 62258732
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -75.1747446791 -7.95D+01 4.87D-03 1.74D-01 0.6
1.75D-02 1.38D-01
d= 0,ls=0.5,diis 2 -75.1878860091 -1.31D-02 1.55D-03 3.29D-02 0.8
1.15D-03 8.11D-03
d= 0,ls=0.5,diis 3 -75.1953956759 -7.51D-03 6.14D-04 3.27D-03 1.0
4.13D-04 1.02D-03
d= 0,ls=0.5,diis 4 -75.1962700394 -8.74D-04 3.01D-04 5.82D-04 1.2
1.66D-04 2.40D-04
d= 0,ls=0.5,diis 5 -75.1964783263 -2.08D-04 1.59D-04 5.68D-05 1.3
8.59D-05 1.18D-05
Resetting Diis
d= 0,ls=0.5,diis 6 -75.1965155250 -3.72D-05 8.43D-05 1.09D-05 1.5
4.08D-05 5.39D-07
d= 0,ls=0.5,diis 7 -75.1965240843 -8.56D-06 4.51D-05 2.93D-06 1.7
2.08D-05 1.30D-07
d= 0,ls=0.5,diis 8 -75.1965263636 -2.28D-06 2.36D-05 8.38D-07 1.9
9.59D-06 8.94D-08
d= 0,ls=0.5,diis 9 -75.1965269596 -5.96D-07 1.27D-05 3.85D-07 2.1
4.82D-06 1.31D-07
d= 0,ls=0.5,diis 10 -75.1965271700 -2.10D-07 6.70D-06 8.51D-08 2.2
2.36D-06 2.12D-08
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255934
Stack Space remaining (MW): 62.26 62258732
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.5,diis 1 -75.2052122905 -8.69D-03 8.78D-04 1.61D-03 2.6
9.04D-04 1.37D-03
d= 0,ls=0.5,diis 2 -75.2066434491 -1.43D-03 4.41D-04 2.99D-04 2.9
4.76D-04 2.78D-04
d= 0,ls=0.5,diis 3 -75.2068748973 -2.31D-04 2.34D-04 8.45D-05 3.1
2.70D-04 7.76D-05
d= 0,ls=0.5,diis 4 -75.2069378858 -6.30D-05 1.28D-04 1.07D-05 3.4
1.53D-04 1.23D-05
d= 0,ls=0.5,diis 5 -75.2069532460 -1.54D-05 6.60D-05 2.50D-06 3.6
8.14D-05 3.28D-06
d= 0,ls=0.5,diis 6 -75.2069575379 -4.29D-06 3.32D-05 6.20D-07 3.9
4.24D-05 8.92D-07
d= 0,ls=0.5,diis 7 -75.2069587157 -1.18D-06 1.60D-05 1.85D-07 4.1
2.12D-05 2.70D-07
d= 0,ls=0.5,diis 8 -75.2069590565 -3.41D-07 7.62D-06 4.93D-08 4.4
1.06D-05 7.67D-08
d= 0,ls=0.5,diis 9 -75.2069591543 -9.78D-08 3.69D-06 1.42D-08 4.7
5.32D-06 2.28D-08
Total DFT energy = -75.206959183218
One electron energy = -112.503837476160
Coulomb energy = 41.234207271787
Exchange-Corr. energy = -8.279013910848
Nuclear repulsion energy = 4.294559637557
COSMO energy = 0.047125294446
Numeric. integr. density = 8.999999463564
Total iterative time = 4.4s
COSMO solvation results
-----------------------
gas phase energy = -75.196527226847
sol phase energy = -75.206959183218
(electrostatic) solvation energy = 0.010431956370 ( 6.55 kcal/mol)
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.869014D+01
MO Center= -1.1D-01, -8.1D-18, -5.0D-18, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.546290 1 O s 2 0.465514 1 O s
10 0.037847 1 O s 6 0.035601 1 O s
Vector 2 Occ=1.000000D+00 E=-9.248255D-01
MO Center= 8.1D-02, -3.0D-15, -1.0D-15, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.575947 1 O s 10 0.363499 1 O s
2 -0.191138 1 O s 1 -0.123041 1 O s
30 0.102449 2 H s 7 0.084026 1 O px
31 0.071181 2 H s 3 0.053783 1 O px
11 0.037108 1 O px 27 0.027033 1 O dyy
Vector 3 Occ=1.000000D+00 E=-4.348364D-01
MO Center= -8.0D-02, -1.2D-14, -2.4D-15, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.373320 1 O px 3 0.267900 1 O px
11 0.265878 1 O px 10 -0.242385 1 O s
31 0.215474 2 H s 6 -0.187991 1 O s
30 0.154207 2 H s 32 0.079063 2 H s
14 -0.077218 1 O s 2 0.061093 1 O s
Vector 4 Occ=1.000000D+00 E=-3.677074D-01
MO Center= -8.7D-02, 1.4D-14, -6.0D-16, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.462179 1 O py 12 0.392943 1 O py
4 0.321124 1 O py 16 0.058138 1 O py
25 0.033251 1 O dxy
Vector 5 Occ=1.000000D+00 E=-3.083019D-01
MO Center= -8.4D-02, -1.9D-15, 1.9D-15, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.440597 1 O pz 13 0.401535 1 O pz
5 0.312078 1 O pz 17 0.092982 1 O pz
26 0.031241 1 O dxz
Vector 6 Occ=0.000000D+00 E=-1.022248D-02
MO Center= 9.6D-01, -3.1D-15, 1.8D-15, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.048112 2 H s 14 -0.277534 1 O s
32 0.256459 2 H s 6 -0.215381 1 O s
15 -0.186432 1 O px 10 -0.174028 1 O s
31 0.129456 2 H s 7 -0.113115 1 O px
3 -0.072488 1 O px 11 -0.063149 1 O px
Vector 7 Occ=0.000000D+00 E= 1.141130D-01
MO Center= -4.3D-01, -4.0D-14, 1.7D-14, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.318397 1 O s 32 -1.055781 2 H s
11 0.603537 1 O px 15 -0.604140 1 O px
10 -0.336618 1 O s 31 -0.317736 2 H s
33 0.212761 2 H s 7 0.211110 1 O px
3 0.159568 1 O px 37 0.100157 2 H px
Vector 8 Occ=0.000000D+00 E= 1.301713D-01
MO Center= -1.0D-01, -1.0D-14, -8.4D-14, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.201587 1 O pz 13 -0.448036 1 O pz
9 -0.162813 1 O pz 16 0.150663 1 O py
5 -0.143725 1 O pz 12 -0.050602 1 O py
Vector 9 Occ=0.000000D+00 E= 1.302910D-01
MO Center= -9.9D-02, 1.6D-14, -2.0D-15, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.190567 1 O py 12 -0.407787 1 O py
8 -0.157433 1 O py 17 -0.152670 1 O pz
4 -0.135801 1 O py 13 0.057919 1 O pz
Vector 10 Occ=0.000000D+00 E= 1.325813D-01
MO Center= 7.9D-01, 2.7D-14, 6.8D-14, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.740844 2 H s 33 -1.584978 2 H s
10 -1.306278 1 O s 15 -1.143714 1 O px
31 0.273827 2 H s 11 -0.195550 1 O px
24 0.130816 1 O dxx 30 0.120138 2 H s
7 -0.119433 1 O px 14 -0.105418 1 O s
Vector 11 Occ=0.000000D+00 E= 1.965904D-01
MO Center= 3.0D-01, 1.1D-14, -5.7D-16, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.444307 1 O s 32 -3.976190 2 H s
15 2.647394 1 O px 10 -1.556653 1 O s
33 -1.159745 2 H s 11 -0.202271 1 O px
27 0.172915 1 O dyy 29 0.170051 1 O dzz
31 0.155110 2 H s 6 0.101279 1 O s
Vector 12 Occ=0.000000D+00 E= 4.779961D-01
MO Center= 1.1D+00, 2.2D-16, 1.1D-15, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.142007 2 H s 14 -2.530227 1 O s
31 -1.822147 2 H s 15 -1.542695 1 O px
33 -0.838423 2 H s 11 0.357787 1 O px
37 -0.255183 2 H px 7 0.228429 1 O px
30 -0.191060 2 H s 10 -0.180025 1 O s
Vector 13 Occ=0.000000D+00 E= 6.381812D-01
MO Center= 7.3D-01, 6.0D-16, -9.6D-18, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.159697 2 H py 12 -0.333403 1 O py
16 -0.223444 1 O py 25 0.148368 1 O dxy
8 -0.115376 1 O py 4 -0.062735 1 O py
35 -0.051090 2 H py 19 0.032676 1 O dxy
39 0.032244 2 H pz
Vector 14 Occ=0.000000D+00 E= 6.466258D-01
MO Center= 7.4D-01, -4.5D-17, -1.4D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.173487 2 H pz 13 -0.365418 1 O pz
17 -0.206069 1 O pz 26 0.123580 1 O dxz
9 -0.109848 1 O pz 5 -0.061826 1 O pz
36 -0.052189 2 H pz 38 -0.032594 2 H py
20 0.032035 1 O dxz
Vector 15 Occ=0.000000D+00 E= 8.073979D-01
MO Center= -8.0D-01, -7.4D-15, -4.4D-15, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.206203 1 O px 31 -2.758336 2 H s
37 1.485575 2 H px 15 -1.294232 1 O px
10 1.255929 1 O s 32 0.608178 2 H s
6 0.484812 1 O s 24 0.478258 1 O dxx
7 -0.430653 1 O px 14 -0.405382 1 O s
Vector 16 Occ=0.000000D+00 E= 8.476411D-01
MO Center= 2.5D-01, -7.6D-14, -6.6D-14, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.826098 1 O s 14 -3.973088 1 O s
6 -2.422922 1 O s 31 -1.782992 2 H s
11 1.478907 1 O px 32 1.171886 2 H s
29 -1.140189 1 O dzz 27 -1.120124 1 O dyy
15 -1.105377 1 O px 24 -1.067409 1 O dxx
Vector 17 Occ=0.000000D+00 E= 8.930483D-01
MO Center= -1.7D-01, 8.4D-14, 8.2D-17, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.748239 1 O py 16 -0.822901 1 O py
8 -0.791633 1 O py 4 -0.263231 1 O py
38 -0.216340 2 H py 25 -0.061212 1 O dxy
13 0.047751 1 O pz
Vector 18 Occ=0.000000D+00 E= 9.206976D-01
MO Center= -1.7D-01, -5.3D-15, 6.9D-14, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.734959 1 O pz 9 -0.808501 1 O pz
17 -0.808862 1 O pz 5 -0.266452 1 O pz
39 -0.203652 2 H pz 26 -0.057817 1 O dxz
12 -0.047404 1 O py
Vector 19 Occ=0.000000D+00 E= 1.241223D+00
MO Center= 8.8D-01, -9.3D-17, 4.7D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 -2.344587 2 H s 37 2.310978 2 H px
10 2.178656 1 O s 31 -1.426123 2 H s
14 1.091713 1 O s 11 0.707938 1 O px
7 0.696183 1 O px 15 0.666540 1 O px
6 0.309624 1 O s 33 0.242493 2 H s
Vector 20 Occ=0.000000D+00 E= 1.347593D+00
MO Center= -1.1D-01, 4.8D-15, 3.2D-15, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.721622 1 O dyz 27 -0.052563 1 O dyy
29 0.052083 1 O dzz
Vector 21 Occ=0.000000D+00 E= 1.348535D+00
MO Center= -1.1D-01, 1.2D-15, 3.1D-16, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.896622 1 O dyy 29 -0.821028 1 O dzz
10 -0.408928 1 O s 31 0.264958 2 H s
37 -0.214769 2 H px 11 -0.171550 1 O px
28 0.104459 1 O dyz 32 0.086055 2 H s
7 -0.044537 1 O px 14 0.030080 1 O s
Vector 22 Occ=0.000000D+00 E= 1.648301D+00
MO Center= 9.3D-02, 9.2D-16, -2.2D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.015328 1 O dxy 38 -0.893414 2 H py
12 0.509273 1 O py 26 0.054312 1 O dxz
35 0.054404 2 H py 8 -0.045626 1 O py
19 0.029137 1 O dxy 4 -0.026822 1 O py
Vector 23 Occ=0.000000D+00 E= 1.679356D+00
MO Center= 8.4D-02, -4.2D-16, -1.7D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.019092 1 O dxz 39 -0.880822 2 H pz
13 0.504049 1 O pz 36 0.057005 2 H pz
25 -0.054410 1 O dxy 9 -0.046661 1 O pz
5 -0.026356 1 O pz 20 0.025139 1 O dxz
Vector 24 Occ=0.000000D+00 E= 2.125273D+00
MO Center= 5.9D-02, 1.0D-15, 2.0D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 6.941292 2 H s 10 -5.740709 1 O s
11 -3.907654 1 O px 37 -2.815326 2 H px
32 -1.795153 2 H s 14 1.570792 1 O s
24 -1.563783 1 O dxx 15 1.082325 1 O px
29 0.753786 1 O dzz 27 0.723091 1 O dyy
Vector 25 Occ=0.000000D+00 E= 2.467903D+00
MO Center= 5.1D-01, -8.7D-16, -8.8D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.821934 1 O s 29 -1.376750 1 O dzz
27 -1.356916 1 O dyy 30 -1.304359 2 H s
32 -1.307091 2 H s 11 0.863017 1 O px
6 -0.546920 1 O s 33 0.508059 2 H s
31 0.449826 2 H s 14 -0.431206 1 O s
Vector 26 Occ=0.000000D+00 E= 2.875409D+00
MO Center= -9.2D-02, -1.5D-15, -8.2D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.851335 1 O s 24 -2.340166 1 O dxx
14 -2.076718 1 O s 27 -1.915383 1 O dyy
29 -1.918557 1 O dzz 32 1.026701 2 H s
30 0.794436 2 H s 31 -0.761116 2 H s
6 -0.547909 1 O s 15 -0.354195 1 O px
Vector 27 Occ=0.000000D+00 E= 3.626179D+00
MO Center= 8.3D-01, 2.1D-16, -1.3D-17, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.231173 2 H py 38 -0.685915 2 H py
25 -0.274170 1 O dxy 8 0.182952 1 O py
4 -0.168418 1 O py 16 0.139573 1 O py
19 0.055777 1 O dxy 36 0.033575 2 H pz
12 -0.028939 1 O py
Vector 28 Occ=0.000000D+00 E= 3.633658D+00
MO Center= 8.3D-01, -1.8D-17, 3.9D-17, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.231991 2 H pz 39 -0.684360 2 H pz
26 -0.278976 1 O dxz 9 0.174600 1 O pz
5 -0.162893 1 O pz 17 0.137504 1 O pz
20 0.055338 1 O dxz 35 -0.033597 2 H py
Vector 29 Occ=0.000000D+00 E= 3.951230D+00
MO Center= 5.9D-01, -3.6D-17, 2.1D-17, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.325237 2 H s 34 1.223618 2 H px
31 -0.856995 2 H s 24 0.794683 1 O dxx
37 -0.648153 2 H px 11 0.607095 1 O px
14 -0.591824 1 O s 3 0.546609 1 O px
15 -0.488839 1 O px 10 -0.427962 1 O s
Vector 30 Occ=0.000000D+00 E= 4.701421D+00
MO Center= -9.9D-02, 4.3D-15, 2.6D-16, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.520913 1 O py 4 -1.256689 1 O py
12 -0.895547 1 O py 16 0.300110 1 O py
35 -0.206455 2 H py 38 0.149668 2 H py
9 0.040778 1 O pz 5 -0.033696 1 O pz
19 -0.032885 1 O dxy
Vector 31 Occ=0.000000D+00 E= 4.758013D+00
MO Center= -1.0D-01, -1.6D-16, 2.6D-15, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.519230 1 O pz 5 -1.258175 1 O pz
13 -0.888614 1 O pz 17 0.298056 1 O pz
36 -0.200516 2 H pz 39 0.145311 2 H pz
8 -0.040736 1 O py 4 0.033734 1 O py
20 -0.032077 1 O dxz
Vector 32 Occ=0.000000D+00 E= 5.608147D+00
MO Center= 1.5D-01, 7.8D-17, 4.3D-16, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.926464 1 O px 31 -1.815234 2 H s
24 1.294735 1 O dxx 3 -1.200008 1 O px
34 0.944078 2 H px 37 0.656750 2 H px
10 0.588795 1 O s 30 -0.483745 2 H s
11 0.467514 1 O px 32 0.267815 2 H s
Vector 33 Occ=0.000000D+00 E= 6.471088D+00
MO Center= -1.1D-01, 3.6D-16, 2.0D-16, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.002503 1 O dyy 23 -0.941206 1 O dzz
27 -0.467657 1 O dyy 29 0.436402 1 O dzz
31 -0.101745 2 H s 22 0.097738 1 O dyz
10 0.093592 1 O s 11 0.072856 1 O px
37 0.055960 2 H px 24 0.054323 1 O dxx
Vector 34 Occ=0.000000D+00 E= 6.471597D+00
MO Center= -1.1D-01, 3.1D-16, -1.5D-16, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.945836 1 O dyz 28 -0.905039 1 O dyz
21 -0.048831 1 O dyy 23 0.049028 1 O dzz
Vector 35 Occ=0.000000D+00 E= 6.613813D+00
MO Center= -1.1D-01, 1.6D-16, 9.9D-17, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.980226 1 O dxy 25 -1.141343 1 O dxy
38 0.266353 2 H py 12 -0.157952 1 O py
20 0.052987 1 O dxz 8 0.030965 1 O py
26 -0.030539 1 O dxz
Vector 36 Occ=0.000000D+00 E= 6.668594D+00
MO Center= -1.1D-01, -2.6D-16, 1.2D-16, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.980323 1 O dxz 26 -1.136694 1 O dxz
39 0.264362 2 H pz 13 -0.156949 1 O pz
19 -0.052990 1 O dxy 9 0.030654 1 O pz
25 0.030417 1 O dxy
Vector 37 Occ=0.000000D+00 E= 7.131191D+00
MO Center= -8.8D-02, -3.0D-17, 3.5D-16, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.525571 1 O s 31 -2.080678 2 H s
11 1.466268 1 O px 18 -1.195293 1 O dxx
37 1.080449 2 H px 24 0.830368 1 O dxx
29 -0.649212 1 O dzz 23 0.618349 1 O dzz
27 -0.609031 1 O dyy 21 0.529615 1 O dyy
Vector 38 Occ=0.000000D+00 E= 1.711627D+01
MO Center= -1.1D-01, 3.3D-16, 4.3D-17, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.105631 1 O s 10 4.362096 1 O s
23 -3.289205 1 O dzz 18 -3.271111 1 O dxx
21 -3.286679 1 O dyy 27 -2.373925 1 O dyy
29 -2.372659 1 O dzz 24 -2.344903 1 O dxx
2 -1.982431 1 O s 14 -1.086687 1 O s
Vector 39 Occ=0.000000D+00 E= 6.503463D+01
MO Center= -1.1D-01, 2.2D-16, 2.9D-17, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.396273 1 O s 2 -4.184203 1 O s
10 4.020716 1 O s 1 2.680971 1 O s
21 -2.190451 1 O dyy 23 -2.190430 1 O dzz
18 -2.179036 1 O dxx 24 -1.987516 1 O dxx
27 -1.990526 1 O dyy 29 -1.990462 1 O dzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.866396D+01
MO Center= -1.1D-01, -1.0D-17, -3.0D-18, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.546918 1 O s 2 0.466046 1 O s
10 0.033871 1 O s 6 0.032463 1 O s
Vector 2 Occ=1.000000D+00 E=-8.720106D-01
MO Center= 1.0D-01, -1.8D-15, 8.1D-16, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.553492 1 O s 10 0.367019 1 O s
2 -0.186270 1 O s 1 -0.120104 1 O s
30 0.111392 2 H s 7 0.086002 1 O px
31 0.085749 2 H s 3 0.055977 1 O px
11 0.037639 1 O px 24 0.030699 1 O dxx
Vector 3 Occ=1.000000D+00 E=-4.062173D-01
MO Center= -8.6D-02, 1.1D-14, -1.5D-15, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.358488 1 O px 10 -0.261989 1 O s
11 0.262201 1 O px 3 0.258641 1 O px
31 0.230257 2 H s 6 -0.195247 1 O s
30 0.159431 2 H s 14 -0.084417 1 O s
32 0.079645 2 H s 2 0.064701 1 O s
Vector 4 Occ=1.000000D+00 E=-2.773115D-01
MO Center= -8.3D-02, -1.0D-15, 9.7D-17, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.428567 1 O pz 13 0.406526 1 O pz
5 0.304215 1 O pz 17 0.113280 1 O pz
26 0.029410 1 O dxz 39 0.025668 2 H pz
Vector 5 Occ=0.000000D+00 E=-2.682755D-01
MO Center= -8.3D-02, -1.2D-14, -1.1D-15, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.431351 1 O py 12 0.407627 1 O py
4 0.301701 1 O py 16 0.108070 1 O py
25 0.027955 1 O dxy 38 0.027559 2 H py
Vector 6 Occ=0.000000D+00 E=-5.395186D-03
MO Center= 9.9D-01, -4.8D-15, -2.4D-15, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.108070 2 H s 14 -0.355671 1 O s
32 0.259116 2 H s 15 -0.206991 1 O px
6 -0.202835 1 O s 10 -0.156919 1 O s
31 0.115877 2 H s 7 -0.107090 1 O px
3 -0.069102 1 O px 11 -0.060313 1 O px
Vector 7 Occ=0.000000D+00 E= 1.204386D-01
MO Center= -5.4D-01, 1.4D-14, 4.6D-14, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.263962 1 O s 32 -0.819677 2 H s
15 -0.721417 1 O px 11 0.602321 1 O px
10 -0.451871 1 O s 31 -0.274470 2 H s
7 0.199579 1 O px 3 0.154207 1 O px
24 0.105456 1 O dxx 33 0.099724 2 H s
Vector 8 Occ=0.000000D+00 E= 1.347494D-01
MO Center= -1.0D-01, -2.4D-15, 9.3D-14, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.216528 1 O pz 13 -0.477129 1 O pz
9 -0.167315 1 O pz 5 -0.148876 1 O pz
16 -0.030800 1 O py
Vector 9 Occ=0.000000D+00 E= 1.373024D-01
MO Center= 8.2D-01, 2.8D-14, -1.4D-13, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 3.006585 2 H s 33 -1.539676 2 H s
10 -1.265419 1 O s 15 -1.197038 1 O px
14 -0.411019 1 O s 31 0.276551 2 H s
11 -0.241026 1 O px 7 -0.135913 1 O px
24 0.121843 1 O dxx 30 0.121832 2 H s
Vector 10 Occ=0.000000D+00 E= 1.474374D-01
MO Center= -1.0D-01, -4.7D-14, -1.2D-15, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.219712 1 O py 12 -0.483507 1 O py
8 -0.163140 1 O py 4 -0.146103 1 O py
17 0.030882 1 O pz
Vector 11 Occ=0.000000D+00 E= 2.018788D-01
MO Center= 3.5D-01, 1.1D-14, 1.8D-16, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.495976 1 O s 32 -3.910112 2 H s
15 2.614422 1 O px 10 -1.699298 1 O s
33 -1.199484 2 H s 11 -0.231285 1 O px
31 0.198953 2 H s 29 0.186455 1 O dzz
27 0.183712 1 O dyy 6 0.121089 1 O s
Vector 12 Occ=0.000000D+00 E= 4.841930D-01
MO Center= 1.0D+00, -2.5D-16, -6.4D-16, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.105432 2 H s 14 -2.504246 1 O s
31 -1.820231 2 H s 15 -1.535032 1 O px
33 -0.829551 2 H s 11 0.369081 1 O px
37 -0.269345 2 H px 7 0.231040 1 O px
10 -0.194794 1 O s 30 -0.191722 2 H s
Vector 13 Occ=0.000000D+00 E= 6.488724D-01
MO Center= 7.5D-01, -1.1D-16, 9.3D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.179128 2 H pz 13 -0.383712 1 O pz
17 -0.197522 1 O pz 26 0.113387 1 O dxz
9 -0.106285 1 O pz 5 -0.060733 1 O pz
36 -0.051772 2 H pz 20 0.031580 1 O dxz
38 -0.029324 2 H py
Vector 14 Occ=0.000000D+00 E= 6.539106D-01
MO Center= 7.4D-01, 9.5D-16, -2.9D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.176234 2 H py 12 -0.383001 1 O py
16 -0.199536 1 O py 25 0.118310 1 O dxy
8 -0.106645 1 O py 4 -0.060192 1 O py
35 -0.050331 2 H py 19 0.031608 1 O dxy
39 0.029245 2 H pz
Vector 15 Occ=0.000000D+00 E= 8.201917D-01
MO Center= -7.8D-01, -3.0D-15, 1.1D-16, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.223531 1 O px 31 -2.797394 2 H s
37 1.524052 2 H px 10 1.284182 1 O s
15 -1.273352 1 O px 32 0.569434 2 H s
6 0.499165 1 O s 24 0.493533 1 O dxx
7 -0.427069 1 O px 14 -0.379265 1 O s
Vector 16 Occ=0.000000D+00 E= 8.689781D-01
MO Center= 2.4D-01, -3.9D-14, -2.3D-14, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.852270 1 O s 14 -3.925664 1 O s
6 -2.430359 1 O s 31 -1.788862 2 H s
11 1.488459 1 O px 27 -1.150426 1 O dyy
32 1.147453 2 H s 29 -1.139694 1 O dzz
15 -1.091830 1 O px 24 -1.080178 1 O dxx
Vector 17 Occ=0.000000D+00 E= 9.384179D-01
MO Center= -1.7D-01, -3.0D-15, 2.1D-14, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.725357 1 O pz 9 -0.819866 1 O pz
17 -0.800581 1 O pz 5 -0.268285 1 O pz
39 -0.194347 2 H pz 26 -0.058325 1 O dxz
12 -0.043866 1 O py
Vector 18 Occ=0.000000D+00 E= 9.518518D-01
MO Center= -1.7D-01, 4.3D-14, -1.6D-15, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.721962 1 O py 8 -0.822305 1 O py
16 -0.796087 1 O py 4 -0.268175 1 O py
38 -0.191151 2 H py 25 -0.063837 1 O dxy
13 0.043771 1 O pz
Vector 19 Occ=0.000000D+00 E= 1.253417D+00
MO Center= 8.7D-01, 4.2D-16, 9.7D-17, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 -2.332445 2 H s 37 2.310792 2 H px
10 2.193540 1 O s 31 -1.438717 2 H s
14 1.084740 1 O s 7 0.712541 1 O px
11 0.698090 1 O px 15 0.669652 1 O px
6 0.312507 1 O s 33 0.240076 2 H s
Vector 20 Occ=0.000000D+00 E= 1.395271D+00
MO Center= -1.1D-01, 4.8D-15, 4.3D-15, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.725458 1 O dyz 27 -0.047245 1 O dyy
29 0.047324 1 O dzz
Vector 21 Occ=0.000000D+00 E= 1.399811D+00
MO Center= -1.1D-01, -8.4D-17, 1.1D-15, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.861133 1 O dyy 29 -0.864446 1 O dzz
28 0.094575 1 O dyz 10 0.043009 1 O s
Vector 22 Occ=0.000000D+00 E= 1.692176D+00
MO Center= 8.0D-02, -1.0D-15, 1.2D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.021872 1 O dxz 39 -0.876161 2 H pz
13 0.503738 1 O pz 36 0.058107 2 H pz
9 -0.047936 1 O pz 5 -0.026098 1 O pz
Vector 23 Occ=0.000000D+00 E= 1.692661D+00
MO Center= 8.3D-02, 3.4D-16, -7.3D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.021553 1 O dxy 38 -0.879508 2 H py
12 0.509227 1 O py 35 0.058055 2 H py
8 -0.049716 1 O py 4 -0.026351 1 O py
Vector 24 Occ=0.000000D+00 E= 2.141125D+00
MO Center= 8.5D-02, -4.7D-17, 6.2D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 6.945366 2 H s 10 -5.648885 1 O s
11 -3.869454 1 O px 37 -2.791470 2 H px
32 -1.837956 2 H s 14 1.565874 1 O s
24 -1.556503 1 O dxx 15 1.080247 1 O px
30 -0.760105 2 H s 27 0.708701 1 O dyy
Vector 25 Occ=0.000000D+00 E= 2.483744D+00
MO Center= 5.0D-01, -5.2D-16, -9.9D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.762046 1 O s 27 -1.322552 1 O dyy
29 -1.323301 1 O dzz 30 -1.304863 2 H s
32 -1.284504 2 H s 11 0.966893 1 O px
6 -0.533252 1 O s 33 0.495245 2 H s
37 0.497175 2 H px 14 -0.399786 1 O s
Vector 26 Occ=0.000000D+00 E= 2.910083D+00
MO Center= -1.1D-01, -2.2D-15, -1.9D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.907484 1 O s 24 -2.345829 1 O dxx
14 -2.064071 1 O s 27 -1.945808 1 O dyy
29 -1.949750 1 O dzz 32 0.970640 2 H s
30 0.749239 2 H s 31 -0.715960 2 H s
6 -0.540129 1 O s 2 -0.355350 1 O s
Vector 27 Occ=0.000000D+00 E= 3.631468D+00
MO Center= 8.3D-01, -1.0D-17, 4.6D-16, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.232950 2 H pz 39 -0.684997 2 H pz
26 -0.281025 1 O dxz 9 0.167927 1 O pz
5 -0.158356 1 O pz 17 0.136193 1 O pz
20 0.055094 1 O dxz
Vector 28 Occ=0.000000D+00 E= 3.632093D+00
MO Center= 8.3D-01, 1.5D-16, -8.6D-18, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.233311 2 H py 38 -0.686570 2 H py
25 -0.280714 1 O dxy 8 0.165344 1 O py
4 -0.156520 1 O py 16 0.135976 1 O py
19 0.054927 1 O dxy
Vector 29 Occ=0.000000D+00 E= 3.961421D+00
MO Center= 5.9D-01, -1.1D-17, -1.2D-17, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.322917 2 H s 34 1.230324 2 H px
31 -0.861966 2 H s 24 0.797684 1 O dxx
37 -0.644524 2 H px 11 0.606178 1 O px
14 -0.592284 1 O s 3 0.540466 1 O px
15 -0.486889 1 O px 10 -0.415587 1 O s
Vector 30 Occ=0.000000D+00 E= 4.791857D+00
MO Center= -1.0D-01, -4.6D-17, 2.2D-15, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.517253 1 O pz 5 -1.259918 1 O pz
13 -0.884668 1 O pz 17 0.296944 1 O pz
36 -0.195692 2 H pz 39 0.142335 2 H pz
8 -0.039607 1 O py 4 0.032886 1 O py
20 -0.031229 1 O dxz
Vector 31 Occ=0.000000D+00 E= 4.803465D+00
MO Center= -1.0D-01, 3.7D-15, -1.0D-16, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.515800 1 O py 4 -1.261125 1 O py
12 -0.884479 1 O py 16 0.296714 1 O py
35 -0.193790 2 H py 38 0.141640 2 H py
9 0.039564 1 O pz 5 -0.032920 1 O pz
19 -0.030735 1 O dxy
Vector 32 Occ=0.000000D+00 E= 5.640676D+00
MO Center= 1.5D-01, 9.2D-17, 8.3D-17, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.926808 1 O px 31 -1.804088 2 H s
24 1.287613 1 O dxx 3 -1.204064 1 O px
34 0.936247 2 H px 37 0.655913 2 H px
10 0.584734 1 O s 30 -0.482828 2 H s
11 0.461758 1 O px 32 0.262592 2 H s
Vector 33 Occ=0.000000D+00 E= 6.566489D+00
MO Center= -1.1D-01, 4.7D-16, -9.8D-17, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.945540 1 O dyz 28 -0.898680 1 O dyz
21 -0.052196 1 O dyy 23 0.052206 1 O dzz
Vector 34 Occ=0.000000D+00 E= 6.573895D+00
MO Center= -1.1D-01, 2.2D-16, 7.5D-17, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 -0.978598 1 O dzz 21 0.966807 1 O dyy
29 0.454854 1 O dzz 27 -0.443406 1 O dyy
22 0.104395 1 O dyz 28 -0.048204 1 O dyz
10 -0.027571 1 O s 31 0.026351 2 H s
Vector 35 Occ=0.000000D+00 E= 6.702281D+00
MO Center= -1.1D-01, 3.1D-18, -1.8D-16, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.980422 1 O dxz 26 -1.133466 1 O dxz
39 0.263131 2 H pz 13 -0.156371 1 O pz
19 -0.051908 1 O dxy 9 0.030411 1 O pz
25 0.029710 1 O dxy
Vector 36 Occ=0.000000D+00 E= 6.709956D+00
MO Center= -1.1D-01, -2.4D-16, -3.7D-16, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.980441 1 O dxy 25 -1.133346 1 O dxy
38 0.263103 2 H py 12 -0.156554 1 O py
20 0.051909 1 O dxz 8 0.030398 1 O py
26 -0.029705 1 O dxz
Vector 37 Occ=0.000000D+00 E= 7.182892D+00
MO Center= -9.0D-02, 8.5D-17, 1.6D-17, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.535611 1 O s 31 -2.075580 2 H s
11 1.461462 1 O px 18 -1.199454 1 O dxx
37 1.074645 2 H px 24 0.821521 1 O dxx
27 -0.641464 1 O dyy 29 -0.631316 1 O dzz
21 0.583824 1 O dyy 23 0.561207 1 O dzz
Vector 38 Occ=0.000000D+00 E= 1.717465D+01
MO Center= -1.1D-01, 1.1D-18, 1.2D-18, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.105321 1 O s 10 4.358857 1 O s
21 -3.288071 1 O dyy 23 -3.288528 1 O dzz
18 -3.270242 1 O dxx 27 -2.372449 1 O dyy
29 -2.372108 1 O dzz 24 -2.344959 1 O dxx
2 -1.981969 1 O s 14 -1.086018 1 O s
Vector 39 Occ=0.000000D+00 E= 6.506031D+01
MO Center= -1.1D-01, -1.7D-19, 7.8D-19, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.396570 1 O s 2 -4.184320 1 O s
10 4.020261 1 O s 1 2.680869 1 O s
21 -2.190447 1 O dyy 23 -2.190490 1 O dzz
18 -2.179078 1 O dxx 24 -1.987492 1 O dxx
27 -1.990428 1 O dyy 29 -1.990393 1 O dzz
Final MO vectors
----------------
global array: alpha evecs[1:39,1:39], handle: -995
1 2 3 4 5 6
----------- ----------- ----------- ----------- ----------- -----------
1 0.54629 -0.12304 0.03882 -0.00000 -0.00000 0.03300
2 0.46551 -0.19114 0.06109 -0.00000 -0.00000 0.05289
3 0.00112 0.05378 0.26790 -0.00000 -0.00000 -0.07249
4 -0.00000 -0.00000 0.00000 0.32112 -0.00839 0.00000
5 -0.00000 -0.00000 0.00000 0.00862 0.31208 0.00000
6 0.03560 0.57595 -0.18799 0.00000 0.00000 -0.21538
7 -0.00065 0.08403 0.37332 -0.00000 -0.00000 -0.11311
8 -0.00000 -0.00000 0.00000 0.46218 -0.01184 0.00000
9 -0.00000 -0.00000 0.00000 0.01240 0.44060 0.00000
10 0.03785 0.36350 -0.24239 0.00000 0.00000 -0.17403
11 0.00019 0.03711 0.26588 -0.00000 0.00000 -0.06315
12 0.00000 -0.00000 0.00000 0.39294 -0.01077 -0.00000
13 -0.00000 -0.00000 0.00000 0.01056 0.40153 -0.00000
14 -0.01102 0.00647 -0.07722 -0.00000 -0.00000 -0.27753
15 -0.00150 -0.00514 0.02553 -0.00000 -0.00000 -0.18643
16 0.00000 0.00000 0.00000 0.05814 -0.00248 -0.00000
17 0.00000 0.00000 -0.00000 0.00157 0.09298 0.00000
18 -0.01015 0.01016 0.00637 -0.00000 0.00000 -0.00222
19 0.00000 0.00000 -0.00000 0.00691 -0.00018 -0.00000
20 0.00000 0.00000 0.00000 0.00019 0.00671 -0.00000
21 -0.00968 0.01031 -0.00825 0.00000 0.00000 -0.00399
22 0.00005 0.00043 -0.00015 0.00000 -0.00000 -0.00014
23 -0.01052 0.00219 -0.00537 0.00000 0.00000 -0.00130
24 -0.01751 0.02642 0.01135 -0.00000 0.00000 -0.01080
25 -0.00000 0.00000 -0.00000 0.03325 -0.00084 0.00000
26 0.00000 0.00000 -0.00000 0.00089 0.03124 0.00000
27 -0.01739 0.02703 -0.01787 -0.00000 -0.00000 -0.02390
28 -0.00001 0.00101 -0.00042 -0.00000 -0.00000 -0.00018
29 -0.01718 0.00830 -0.01008 -0.00000 -0.00000 -0.02051
30 0.00071 0.10245 0.15421 -0.00000 -0.00000 0.04247
31 -0.00035 0.07118 0.21547 -0.00000 -0.00000 0.12946
32 0.00213 0.00871 0.07906 0.00000 0.00000 0.25646
33 0.00248 0.00409 0.00309 0.00000 0.00000 1.04811
34 0.00034 -0.01398 -0.01216 0.00000 0.00000 0.00984
35 -0.00000 0.00000 0.00000 0.01036 -0.00030 0.00000
36 0.00000 -0.00000 0.00000 0.00028 0.01133 0.00000
37 -0.00112 -0.01162 -0.02784 0.00000 0.00000 0.05606
38 0.00000 0.00000 0.00000 0.01810 -0.00061 -0.00000
39 -0.00000 0.00000 0.00000 0.00048 0.02246 0.00000
7 8 9 10 11 12
----------- ----------- ----------- ----------- ----------- -----------
1 0.00910 0.00000 0.00000 0.03478 0.02146 -0.01786
2 0.02022 0.00000 0.00000 0.06381 0.04437 -0.02800
3 0.15957 -0.00000 0.00000 -0.07519 -0.02031 0.14152
4 0.00000 -0.01701 -0.13580 0.00000 -0.00000 0.00000
5 -0.00000 -0.14373 0.01844 0.00000 -0.00000 -0.00000
6 0.03516 -0.00000 0.00000 -0.03762 0.10128 0.16828
7 0.21111 -0.00000 0.00000 -0.11943 -0.02657 0.22843
8 0.00000 -0.01982 -0.15743 0.00000 -0.00000 -0.00000
9 -0.00000 -0.16281 0.02078 0.00000 -0.00000 0.00000
10 -0.33662 -0.00000 -0.00000 -1.30628 -1.55665 -0.18002
11 0.60354 -0.00000 0.00000 -0.19555 -0.20227 0.35779
12 0.00000 -0.05060 -0.40779 0.00000 -0.00000 -0.00000
13 -0.00000 -0.44804 0.05792 0.00000 0.00000 -0.00000
14 1.31840 -0.00000 0.00000 -0.10542 5.44431 -2.53023
15 -0.60414 -0.00000 -0.00000 -1.14371 2.64739 -1.54270
16 -0.00000 0.15066 1.19057 -0.00000 0.00000 0.00000
17 0.00000 1.20159 -0.15267 -0.00000 -0.00000 -0.00000
18 0.00121 0.00000 0.00000 0.00905 0.00363 -0.01242
19 -0.00000 -0.00026 -0.00213 0.00000 -0.00000 -0.00000
20 0.00000 -0.00237 0.00031 0.00000 0.00000 -0.00000
21 0.00507 -0.00000 0.00000 -0.00034 0.00727 0.01015
22 -0.00004 0.00000 -0.00000 -0.00016 -0.00009 0.00010
23 0.00580 0.00000 0.00000 0.00265 0.00899 0.00824
24 0.09308 0.00000 0.00000 0.13082 0.09259 0.00023
25 -0.00000 -0.00132 -0.01061 0.00000 0.00000 -0.00000
26 0.00000 -0.01163 0.00150 0.00000 0.00000 0.00000
27 0.05579 0.00000 0.00000 0.09286 0.17291 0.07274
28 0.00004 0.00000 -0.00000 -0.00033 0.00016 0.00067
29 0.05518 0.00000 0.00000 0.09904 0.17005 0.06030
30 -0.05139 0.00000 0.00000 0.12014 -0.04694 -0.19106
31 -0.31774 0.00000 0.00000 0.27383 0.15511 -1.82215
32 -1.05578 0.00000 0.00000 2.74084 -3.97619 5.14201
33 0.21276 -0.00000 -0.00000 -1.58498 -1.15975 -0.83842
34 -0.01278 0.00000 0.00000 0.02209 0.00032 0.02564
35 -0.00000 0.00042 0.00319 -0.00000 0.00000 -0.00000
36 -0.00000 0.00277 -0.00034 -0.00000 -0.00000 -0.00000
37 0.10016 -0.00000 0.00000 -0.04151 -0.05526 -0.25518
38 -0.00000 0.00276 0.02059 -0.00000 -0.00000 0.00000
39 0.00000 0.01476 -0.00172 -0.00000 0.00000 0.00000
13 14 15 16 17 18
----------- ----------- ----------- ----------- ----------- -----------
1 0.00000 0.00000 -0.02806 0.07159 0.00000 0.00000
2 0.00000 0.00000 -0.02526 0.07234 0.00000 0.00000
3 0.00000 -0.00000 -0.19074 -0.01481 0.00000 0.00000
4 -0.06274 0.00172 -0.00000 0.00000 -0.26323 0.00728
5 -0.00174 -0.06183 -0.00000 0.00000 -0.00719 -0.26645
6 -0.00000 -0.00000 0.48481 -2.42292 -0.00000 -0.00000
7 0.00000 -0.00000 -0.43065 -0.05637 0.00000 0.00000
8 -0.11538 0.00306 -0.00000 0.00000 -0.79163 0.02207
9 -0.00320 -0.10985 -0.00000 0.00000 -0.02164 -0.80850
10 0.00000 0.00000 1.25593 7.82610 0.00000 0.00000
11 0.00000 0.00000 3.20620 1.47891 0.00000 0.00000
12 -0.33340 0.01011 0.00000 -0.00000 1.74824 -0.04740
13 -0.00931 -0.36542 0.00000 -0.00000 0.04775 1.73496
14 -0.00000 0.00000 -0.40538 -3.97309 -0.00000 -0.00000
15 -0.00000 0.00000 -1.29423 -1.10538 -0.00000 -0.00000
16 -0.22344 0.00576 -0.00000 0.00000 -0.82290 0.02210
17 -0.00618 -0.20607 -0.00000 0.00000 -0.02248 -0.80886
18 -0.00000 -0.00000 -0.02031 -0.06652 -0.00000 -0.00000
19 0.03268 -0.00089 0.00000 -0.00000 -0.01543 0.00040
20 0.00091 0.03203 0.00000 -0.00000 -0.00042 -0.01466
21 -0.00000 -0.00000 0.03961 -0.03866 -0.00000 -0.00000
22 -0.00000 -0.00000 0.00016 -0.00033 0.00000 0.00000
23 -0.00000 -0.00000 0.03671 -0.03261 -0.00000 -0.00000
24 -0.00000 -0.00000 0.47826 -1.06741 -0.00000 -0.00000
25 0.14837 -0.00346 -0.00000 0.00000 -0.06121 0.00159
26 0.00410 0.12358 -0.00000 0.00000 -0.00166 -0.05782
27 -0.00000 -0.00000 0.19423 -1.12012 -0.00000 -0.00000
28 0.00000 0.00000 0.00098 0.00113 -0.00000 -0.00000
29 -0.00000 -0.00000 0.17590 -1.14019 -0.00000 -0.00000
30 -0.00000 0.00000 -0.02191 0.00574 0.00000 -0.00000
31 -0.00000 -0.00000 -2.75834 -1.78299 -0.00000 -0.00000
32 -0.00000 -0.00000 0.60818 1.17189 0.00000 0.00000
33 0.00000 0.00000 0.12352 0.94591 0.00000 0.00000
34 -0.00000 -0.00000 0.02400 -0.01320 -0.00000 -0.00000
35 -0.05109 0.00145 0.00000 -0.00000 0.00457 -0.00010
36 -0.00142 -0.05219 0.00000 0.00000 0.00012 0.00344
37 0.00000 0.00000 1.48558 0.63388 -0.00000 0.00000
38 1.15970 -0.03259 -0.00000 -0.00000 -0.21634 0.00557
39 0.03224 1.17349 -0.00000 0.00000 -0.00590 -0.20365
19 20 21 22 23 24
----------- ----------- ----------- ----------- ----------- -----------
1 -0.01482 -0.00003 0.00389 0.00000 0.00000 -0.01230
2 -0.02009 -0.00005 0.00717 0.00000 0.00000 -0.02803
3 0.18553 0.00008 -0.01132 -0.00000 -0.00000 -0.03180
4 -0.00000 0.00000 -0.00000 -0.02682 0.00071 0.00000
5 0.00000 -0.00000 0.00000 -0.00072 -0.02636 0.00000
6 0.30962 0.00002 0.00566 0.00000 0.00000 0.38904
7 0.69618 0.00031 -0.04454 -0.00000 -0.00000 -0.40422
8 -0.00000 -0.00000 -0.00000 -0.04563 0.00126 0.00000
9 0.00000 -0.00000 0.00000 -0.00123 -0.04666 -0.00000
10 2.17866 0.00269 -0.40893 -0.00000 -0.00000 -5.74071
11 0.70794 0.00118 -0.17155 0.00000 -0.00000 -3.90765
12 0.00000 0.00000 0.00000 0.50927 -0.01359 -0.00000
13 -0.00000 0.00000 -0.00000 0.01372 0.50405 0.00000
14 1.09171 -0.00015 0.03008 -0.00000 0.00000 1.57079
15 0.66654 -0.00004 0.00743 -0.00000 0.00000 1.08232
16 -0.00000 -0.00000 -0.00000 0.02467 -0.00062 0.00000
17 0.00000 -0.00000 0.00000 0.00066 0.02295 -0.00000
18 -0.00766 -0.00000 0.00065 0.00000 0.00000 -0.01983
19 -0.00000 -0.00000 -0.00000 0.02914 -0.00068 -0.00000
20 0.00000 -0.00000 -0.00000 0.00078 0.02514 -0.00000
21 0.01657 -0.00047 0.00771 0.00000 0.00000 0.01130
22 0.00016 0.01568 0.00094 -0.00000 -0.00000 0.00025
23 0.01355 0.00048 -0.00761 0.00000 0.00000 0.00667
24 0.02372 0.00008 -0.00661 0.00000 -0.00000 -1.56378
25 0.00000 0.00000 0.00000 2.01533 -0.05441 -0.00000
26 0.00000 0.00000 -0.00000 0.05431 2.01909 -0.00000
27 0.20969 -0.05256 0.89662 0.00000 0.00000 0.72309
28 0.00568 1.72162 0.10446 -0.00000 -0.00000 -0.00164
29 0.10434 0.05208 -0.82103 0.00000 0.00000 0.75379
30 -0.06783 -0.00004 0.00577 0.00000 -0.00000 -0.71646
31 -1.42612 -0.00183 0.26496 -0.00000 0.00000 6.94129
32 -2.34459 -0.00060 0.08606 0.00000 -0.00000 -1.79515
33 0.24249 0.00019 -0.02995 -0.00000 -0.00000 -0.00054
34 -0.09346 -0.00004 0.00622 0.00000 -0.00000 -0.04089
35 -0.00000 -0.00000 0.00000 0.05440 -0.00154 -0.00000
36 0.00000 0.00000 -0.00000 0.00147 0.05701 -0.00000
37 2.31098 0.00149 -0.21477 -0.00000 -0.00000 -2.81533
38 -0.00000 -0.00000 -0.00000 -0.89341 0.02374 0.00000
39 -0.00000 -0.00000 0.00000 -0.02407 -0.88082 0.00000
25 26 27 28 29 30
----------- ----------- ----------- ----------- ----------- -----------
1 -0.05542 -0.12306 0.00000 0.00000 -0.01325 -0.00000
2 -0.14986 -0.34865 0.00000 -0.00000 -0.02434 0.00000
3 0.13735 -0.12323 -0.00000 0.00000 0.54661 0.00000
4 -0.00000 -0.00000 -0.16842 0.00444 0.00000 -1.25669
5 -0.00000 -0.00000 -0.00459 -0.16289 -0.00000 -0.03370
6 -0.54692 -0.54791 0.00000 0.00000 0.17332 -0.00000
7 -0.15056 0.04914 0.00000 0.00000 -0.29410 -0.00000
8 0.00000 0.00000 0.18295 -0.00477 -0.00000 1.52091
9 0.00000 0.00000 0.00498 0.17460 0.00000 0.04078
10 3.82193 5.85133 -0.00000 -0.00000 -0.42796 -0.00000
11 0.86302 -0.06046 -0.00000 -0.00000 0.60710 -0.00000
12 0.00000 0.00000 -0.02894 0.00068 0.00000 -0.89555
13 -0.00000 0.00000 -0.00079 -0.02469 -0.00000 -0.02401
14 -0.43121 -2.07672 -0.00000 -0.00000 -0.59182 0.00000
15 0.00876 -0.35419 -0.00000 -0.00000 -0.48884 0.00000
16 0.00000 -0.00000 0.13957 -0.00375 0.00000 0.30011
17 0.00000 -0.00000 0.00380 0.13750 0.00000 0.00805
18 -0.01991 -0.08031 0.00000 -0.00000 -0.17556 0.00000
19 0.00000 0.00000 0.05578 -0.00151 0.00000 -0.03288
20 -0.00000 -0.00000 0.00152 0.05534 -0.00000 -0.00088
21 -0.04073 -0.07705 -0.00000 -0.00000 0.07095 0.00000
22 0.00016 0.00073 0.00000 0.00000 0.00028 -0.00000
23 -0.04375 -0.09077 -0.00000 -0.00000 0.06567 0.00000
24 -0.13667 -2.34017 -0.00000 -0.00000 0.79468 0.00000
25 0.00000 0.00000 -0.27417 0.00761 -0.00000 0.01209
26 0.00000 0.00000 -0.00748 -0.27898 0.00000 0.00032
27 -1.35692 -1.91538 0.00000 0.00000 -0.11206 0.00000
28 0.00107 0.00017 0.00000 0.00000 -0.00018 0.00000
29 -1.37675 -1.91856 0.00000 0.00000 -0.10872 0.00000
30 -1.30436 0.79444 0.00000 0.00000 -0.10128 -0.00000
31 0.44983 -0.76112 0.00000 -0.00000 -0.85700 0.00000
32 -1.30709 1.02670 0.00000 0.00000 1.32524 -0.00000
33 0.50806 0.27184 -0.00000 -0.00000 -0.13161 -0.00000
34 -0.05227 -0.01800 -0.00000 0.00000 1.22362 0.00000
35 0.00000 -0.00000 1.23117 -0.03360 0.00000 -0.20645
36 0.00000 -0.00000 0.03358 1.23199 -0.00000 -0.00554
37 0.41962 -0.16079 0.00000 -0.00000 -0.64815 -0.00000
38 -0.00000 0.00000 -0.68591 0.01866 -0.00000 0.14967
39 -0.00000 -0.00000 -0.01870 -0.68436 -0.00000 0.00401
31 32 33 34 35 36
----------- ----------- ----------- ----------- ----------- -----------
1 0.00000 0.00377 0.00200 0.00001 0.00000 -0.00000
2 0.00000 0.00687 0.00616 0.00002 -0.00000 -0.00000
3 -0.00000 -1.20001 -0.00075 -0.00000 0.00000 0.00000
4 0.03373 -0.00000 0.00000 -0.00000 -0.02111 0.00056
5 -1.25817 0.00000 -0.00000 -0.00000 -0.00056 -0.02079
6 0.00000 0.23488 -0.03058 -0.00010 -0.00000 -0.00000
7 0.00000 1.92646 0.00235 0.00001 -0.00000 -0.00000
8 -0.04074 0.00000 -0.00000 0.00000 0.03096 -0.00082
9 1.51923 -0.00000 0.00000 0.00000 0.00083 0.03065
10 -0.00000 0.58879 0.09359 0.00031 -0.00000 0.00000
11 -0.00000 0.46751 0.07286 0.00024 -0.00000 -0.00000
12 0.02383 -0.00000 -0.00000 0.00000 -0.15795 0.00420
13 -0.88861 0.00000 -0.00000 -0.00000 -0.00423 -0.15695
14 0.00000 0.02077 -0.00958 -0.00003 -0.00000 -0.00000
15 0.00000 0.02762 -0.01160 -0.00004 -0.00000 -0.00000
16 -0.00799 0.00000 0.00000 -0.00000 -0.00540 0.00014
17 0.29806 0.00000 0.00000 0.00000 -0.00014 -0.00528
18 -0.00000 -0.11352 -0.04930 -0.00016 -0.00000 -0.00000
19 0.00086 0.00000 0.00000 -0.00000 1.98023 -0.05299
20 -0.03208 0.00000 0.00000 0.00000 0.05299 1.98032
21 0.00000 0.04007 1.00250 -0.04883 -0.00000 0.00000
22 -0.00000 0.00009 0.09774 1.94584 0.00000 -0.00000
23 0.00000 0.03839 -0.94121 0.04903 0.00000 0.00000
24 0.00000 1.29473 0.05432 0.00017 -0.00000 -0.00000
25 -0.00032 -0.00000 -0.00000 0.00000 -1.14134 0.03042
26 0.01201 -0.00000 -0.00000 -0.00000 -0.03054 -1.13669
27 0.00000 -0.03626 -0.46766 0.02270 0.00000 -0.00000
28 -0.00000 -0.00004 -0.04546 -0.90504 -0.00000 0.00000
29 0.00000 -0.03548 0.43640 -0.02281 -0.00000 -0.00000
30 -0.00000 -0.48374 -0.00336 -0.00001 0.00000 0.00000
31 0.00000 -1.81523 -0.10174 -0.00033 0.00000 0.00000
32 -0.00000 0.26782 -0.00150 -0.00000 0.00000 0.00000
33 -0.00000 -0.09884 0.00435 0.00001 -0.00000 0.00000
34 -0.00000 0.94408 -0.01561 -0.00005 -0.00000 -0.00000
35 0.00538 -0.00000 0.00000 -0.00000 -0.01231 0.00032
36 -0.20052 0.00000 -0.00000 -0.00000 -0.00033 -0.01181
37 -0.00000 0.65675 0.05596 0.00018 -0.00000 -0.00000
38 -0.00390 0.00000 -0.00000 -0.00000 0.26635 -0.00707
39 0.14531 -0.00000 0.00000 0.00000 0.00713 0.26436
37 38 39
----------- ----------- -----------
1 0.00382 -0.03877 2.68097
2 -0.00794 -1.98243 -4.18420
3 -0.02045 -0.00071 0.00527
4 0.00000 -0.00000 -0.00000
5 0.00000 -0.00000 0.00000
6 -0.24773 8.10563 5.39627
7 0.06429 0.00170 -0.01638
8 -0.00000 0.00000 0.00000
9 -0.00000 0.00000 0.00000
10 2.52557 4.36210 4.02072
11 1.46627 0.03246 0.02311
12 0.00000 -0.00000 -0.00000
13 0.00000 -0.00000 0.00000
14 -0.38564 -1.08669 -1.08988
15 -0.26438 -0.13819 -0.14299
16 -0.00000 0.00000 0.00000
17 0.00000 -0.00000 -0.00000
18 -1.19529 -3.27111 -2.17904
19 -0.00000 -0.00000 -0.00000
20 -0.00000 -0.00000 -0.00000
21 0.52962 -3.28668 -2.19045
22 -0.00475 0.00013 -0.00000
23 0.61835 -3.28920 -2.19043
24 0.83037 -2.34490 -1.98752
25 0.00000 0.00000 0.00000
26 0.00000 0.00000 0.00000
27 -0.60903 -2.37393 -1.99053
28 0.00215 -0.00007 -0.00000
29 -0.64921 -2.37266 -1.99046
30 -0.05281 0.02765 0.05258
31 -2.08068 -0.05860 -0.05681
32 0.04693 0.18661 0.20395
33 0.11900 0.23779 0.24073
34 -0.25670 0.09601 0.06638
35 -0.00000 -0.00000 -0.00000
36 0.00000 -0.00000 -0.00000
37 1.08045 -0.10447 -0.10489
38 -0.00000 -0.00000 -0.00000
39 -0.00000 -0.00000 -0.00000
global array: beta evecs[1:39,1:39], handle: -990
1 2 3 4 5 6
----------- ----------- ----------- ----------- ----------- -----------
1 0.54692 -0.12010 0.04114 -0.00000 0.00000 0.03189
2 0.46605 -0.18627 0.06470 -0.00000 0.00000 0.05079
3 0.00108 0.05598 0.25864 -0.00000 0.00000 -0.06910
4 -0.00000 -0.00000 -0.00000 -0.00813 0.30170 0.00000
5 -0.00000 0.00000 0.00000 0.30422 0.00806 0.00000
6 0.03246 0.55349 -0.19525 0.00000 -0.00000 -0.20284
7 -0.00064 0.08600 0.35849 -0.00000 0.00000 -0.10709
8 0.00000 -0.00000 -0.00000 -0.01146 0.43135 0.00000
9 0.00000 0.00000 0.00000 0.42857 0.01151 0.00000
10 0.03387 0.36702 -0.26199 -0.00000 -0.00000 -0.15692
11 -0.00010 0.03764 0.26220 -0.00000 0.00000 -0.06031
12 -0.00000 -0.00000 -0.00000 -0.01085 0.40763 0.00000
13 0.00000 -0.00000 0.00000 0.40653 0.01089 0.00000
14 -0.00990 0.01221 -0.08442 0.00000 -0.00000 -0.35567
15 -0.00130 -0.00482 0.03580 0.00000 -0.00000 -0.20699
16 0.00000 0.00000 -0.00000 -0.00302 0.10807 -0.00000
17 -0.00000 0.00000 -0.00000 0.11328 0.00290 -0.00000
18 -0.00874 0.01263 0.00544 0.00000 0.00000 -0.00323
19 -0.00000 -0.00000 -0.00000 -0.00017 0.00614 0.00000
20 -0.00000 0.00000 -0.00000 0.00635 0.00016 -0.00000
21 -0.00939 0.00315 -0.00591 0.00000 -0.00000 -0.00161
22 -0.00001 -0.00007 0.00002 0.00000 0.00000 0.00003
23 -0.00912 0.00441 -0.00624 -0.00000 -0.00000 -0.00221
24 -0.01605 0.03070 0.00563 0.00000 0.00000 -0.01227
25 0.00000 0.00000 -0.00000 -0.00078 0.02795 0.00000
26 0.00000 0.00000 -0.00000 0.02941 0.00075 0.00000
27 -0.01553 0.01304 -0.01138 0.00000 -0.00000 -0.02176
28 0.00000 -0.00003 0.00000 -0.00000 -0.00000 -0.00006
29 -0.01561 0.01369 -0.01147 0.00000 -0.00000 -0.02063
30 0.00066 0.11139 0.15943 -0.00000 0.00000 0.03502
31 0.00008 0.08575 0.23026 0.00000 0.00000 0.11588
32 0.00189 0.00987 0.07965 -0.00000 0.00000 0.25912
33 0.00224 0.00364 0.00434 -0.00000 0.00000 1.10807
34 0.00031 -0.01518 -0.01353 0.00000 -0.00000 0.01027
35 0.00000 -0.00000 -0.00000 -0.00032 0.01231 0.00000
36 -0.00000 -0.00000 0.00000 0.01198 0.00033 0.00000
37 -0.00120 -0.01226 -0.02510 -0.00000 -0.00000 0.05775
38 -0.00000 -0.00000 -0.00000 -0.00069 0.02756 -0.00000
39 0.00000 0.00000 -0.00000 0.02567 0.00073 0.00000
7 8 9 10 11 12
----------- ----------- ----------- ----------- ----------- -----------
1 0.01186 -0.00000 0.03441 0.00000 0.02276 -0.01910
2 0.02532 -0.00000 0.06241 0.00000 0.04705 -0.02976
3 0.15421 0.00000 -0.08855 -0.00000 -0.02214 0.14463
4 -0.00000 0.00377 0.00000 -0.14610 -0.00000 -0.00000
5 -0.00000 -0.14888 -0.00000 -0.00370 0.00000 0.00000
6 0.03669 0.00000 -0.03684 -0.00000 0.12109 0.17618
7 0.19958 0.00000 -0.13591 -0.00000 -0.02989 0.23104
8 -0.00000 0.00423 0.00000 -0.16314 -0.00000 0.00000
9 -0.00000 -0.16731 -0.00000 -0.00413 -0.00000 0.00000
10 -0.45187 0.00000 -1.26542 -0.00000 -1.69930 -0.19479
11 0.60232 0.00000 -0.24103 -0.00000 -0.23129 0.36908
12 -0.00000 0.01208 0.00000 -0.48351 -0.00000 0.00000
13 -0.00000 -0.47713 -0.00000 -0.01225 0.00000 -0.00000
14 1.26396 0.00000 -0.41102 -0.00000 5.49598 -2.50425
15 -0.72142 0.00000 -1.19704 -0.00000 2.61442 -1.53503
16 0.00000 -0.03080 -0.00000 1.21971 0.00000 0.00000
17 0.00000 1.21653 0.00000 0.03088 -0.00000 0.00000
18 0.00201 -0.00000 0.00760 0.00000 0.00420 -0.01112
19 -0.00000 0.00006 0.00000 -0.00191 0.00000 -0.00000
20 -0.00000 -0.00231 -0.00000 -0.00005 0.00000 0.00000
21 0.00580 -0.00000 0.00175 -0.00000 0.00908 0.00851
22 0.00001 0.00000 0.00003 0.00000 0.00003 -0.00002
23 0.00561 -0.00000 0.00116 -0.00000 0.00850 0.00882
24 0.10546 -0.00000 0.12184 0.00000 0.10595 0.00564
25 -0.00000 0.00032 0.00000 -0.01344 0.00000 -0.00000
26 -0.00000 -0.01264 -0.00000 -0.00034 0.00000 -0.00000
27 0.06352 -0.00000 0.09132 0.00000 0.18371 0.06593
28 -0.00006 0.00000 -0.00000 0.00000 -0.00014 -0.00011
29 0.06475 -0.00000 0.09142 0.00000 0.18645 0.06814
30 -0.03543 -0.00000 0.12183 0.00000 -0.04408 -0.19172
31 -0.27447 -0.00000 0.27655 0.00000 0.19895 -1.82023
32 -0.81968 -0.00000 3.00659 0.00000 -3.91011 5.10543
33 0.09972 0.00000 -1.53968 -0.00000 -1.19948 -0.82955
34 -0.01213 -0.00000 0.02490 0.00000 0.00144 0.02351
35 0.00000 -0.00006 -0.00000 0.00228 0.00000 0.00000
36 0.00000 0.00240 0.00000 0.00006 0.00000 0.00000
37 0.09482 0.00000 -0.04246 -0.00000 -0.06598 -0.26935
38 0.00000 -0.00035 -0.00000 0.01753 -0.00000 -0.00000
39 0.00000 0.01357 0.00000 0.00044 -0.00000 0.00000
13 14 15 16 17 18
----------- ----------- ----------- ----------- ----------- -----------
1 0.00000 0.00000 -0.02925 0.07172 0.00000 0.00000
2 0.00000 0.00000 -0.02674 0.07144 0.00000 0.00000
3 0.00000 0.00000 -0.18946 -0.01474 -0.00000 0.00000
4 0.00151 -0.06019 -0.00000 0.00000 0.00682 -0.26818
5 -0.06073 -0.00149 0.00000 0.00000 -0.26828 -0.00682
6 -0.00000 -0.00000 0.49917 -2.43036 -0.00000 -0.00000
7 0.00000 0.00000 -0.42707 -0.05789 -0.00000 0.00000
8 0.00265 -0.10665 -0.00000 0.00000 0.02083 -0.82230
9 -0.10628 -0.00265 0.00000 0.00000 -0.81987 -0.02091
10 0.00000 0.00000 1.28418 7.85227 0.00000 0.00000
11 0.00000 -0.00000 3.22353 1.48846 0.00000 0.00000
12 0.00953 -0.38300 0.00000 -0.00000 -0.04387 1.72196
13 -0.38371 -0.00953 -0.00000 -0.00000 1.72536 0.04377
14 -0.00000 -0.00000 -0.37927 -3.92566 -0.00000 -0.00000
15 -0.00000 0.00000 -1.27335 -1.09183 -0.00000 -0.00000
16 0.00492 -0.19954 -0.00000 0.00000 0.02035 -0.79609
17 -0.19752 -0.00495 -0.00000 0.00000 -0.80058 -0.02024
18 -0.00000 -0.00000 -0.01899 -0.06888 -0.00000 -0.00000
19 -0.00079 0.03161 0.00000 -0.00000 0.00035 -0.01333
20 0.03158 0.00079 0.00000 -0.00000 -0.01387 -0.00034
21 -0.00000 -0.00000 0.03760 -0.03400 -0.00000 -0.00000
22 -0.00000 -0.00000 -0.00002 0.00007 0.00000 0.00000
23 -0.00000 -0.00000 0.03792 -0.03543 -0.00000 -0.00000
24 -0.00000 -0.00000 0.49353 -1.08018 -0.00000 -0.00000
25 -0.00281 0.11831 -0.00000 0.00000 0.00148 -0.06384
26 0.11339 0.00295 -0.00000 0.00000 -0.05832 -0.00162
27 -0.00000 -0.00000 0.18792 -1.15043 -0.00000 -0.00000
28 0.00000 0.00000 -0.00009 -0.00052 -0.00000 -0.00000
29 -0.00000 -0.00000 0.18981 -1.13969 -0.00000 -0.00000
30 0.00000 0.00000 -0.02465 0.00251 -0.00000 0.00000
31 -0.00000 0.00000 -2.79739 -1.78886 -0.00000 -0.00000
32 0.00000 0.00000 0.56943 1.14745 0.00000 0.00000
33 0.00000 0.00000 0.12366 0.93351 0.00000 0.00000
34 -0.00000 -0.00000 0.02392 -0.01261 0.00000 -0.00000
35 0.00129 -0.05033 0.00000 0.00000 -0.00007 0.00274
36 -0.05177 -0.00125 -0.00000 -0.00000 0.00273 0.00007
37 0.00000 -0.00000 1.52405 0.64050 -0.00000 -0.00000
38 -0.02932 1.17623 0.00000 -0.00000 0.00495 -0.19115
39 1.17913 0.02924 0.00000 -0.00000 -0.19435 -0.00485
19 20 21 22 23 24
----------- ----------- ----------- ----------- ----------- -----------
1 -0.01575 -0.00000 0.00046 0.00000 0.00000 -0.01468
2 -0.02177 -0.00000 0.00056 0.00000 0.00000 -0.03277
3 0.18941 -0.00001 0.00112 -0.00000 -0.00000 -0.02738
4 0.00000 -0.00000 0.00000 0.00027 -0.02635 0.00000
5 -0.00000 -0.00000 0.00000 -0.02610 -0.00028 0.00000
6 0.31251 0.00007 -0.00927 0.00000 0.00000 0.38687
7 0.71254 -0.00002 0.00296 -0.00000 -0.00000 -0.40921
8 0.00000 -0.00000 0.00000 0.00047 -0.04972 -0.00000
9 -0.00000 -0.00000 0.00000 -0.04794 -0.00054 -0.00000
10 2.19354 -0.00036 0.04301 -0.00000 -0.00000 -5.64888
11 0.69809 -0.00010 0.01389 -0.00000 0.00000 -3.86945
12 0.00000 0.00000 -0.00000 -0.00512 0.50923 0.00000
13 0.00000 0.00000 -0.00000 0.50374 0.00535 -0.00000
14 1.08474 0.00008 -0.00817 0.00000 -0.00000 1.56587
15 0.66965 0.00002 -0.00184 0.00000 -0.00000 1.08025
16 0.00000 -0.00000 0.00000 -0.00024 0.02117 -0.00000
17 -0.00000 -0.00000 0.00000 0.02191 0.00021 0.00000
18 -0.00642 0.00000 -0.00040 0.00000 0.00000 -0.01679
19 -0.00000 -0.00000 -0.00000 -0.00023 0.02197 -0.00000
20 -0.00000 0.00000 -0.00000 0.02220 0.00022 -0.00000
21 0.01380 -0.00024 0.00387 0.00000 0.00000 0.00616
22 -0.00003 0.00869 0.00046 -0.00000 -0.00000 -0.00006
23 0.01428 0.00024 -0.00442 0.00000 0.00000 0.00722
24 0.03009 0.00004 -0.00322 0.00000 0.00000 -1.55650
25 0.00000 0.00000 0.00000 -0.02091 2.02155 0.00000
26 0.00000 0.00000 0.00000 2.02187 0.02090 -0.00000
27 0.14676 -0.04725 0.86113 0.00000 0.00000 0.70870
28 -0.00044 1.72546 0.09458 -0.00000 -0.00000 -0.00003
29 0.15580 0.04732 -0.86445 0.00000 0.00000 0.70928
30 -0.07627 0.00001 -0.00193 -0.00000 0.00000 -0.76010
31 -1.43872 0.00013 -0.01795 0.00000 0.00000 6.94537
32 -2.33245 0.00003 -0.00684 -0.00000 0.00000 -1.83796
33 0.24008 -0.00003 0.00427 -0.00000 -0.00000 0.01389
34 -0.09478 0.00000 -0.00058 -0.00000 -0.00000 -0.04270
35 0.00000 -0.00000 -0.00000 -0.00060 0.05805 -0.00000
36 0.00000 0.00000 -0.00000 0.05811 0.00060 -0.00000
37 2.31079 -0.00010 0.01571 -0.00000 -0.00000 -2.79147
38 -0.00000 -0.00000 -0.00000 0.00901 -0.87951 0.00000
39 -0.00000 -0.00000 -0.00000 -0.87616 -0.00915 0.00000
25 26 27 28 29 30
----------- ----------- ----------- ----------- ----------- -----------
1 -0.05083 -0.12573 0.00000 -0.00000 -0.01389 0.00000
2 -0.13761 -0.35535 0.00000 0.00000 -0.02584 0.00000
3 0.14039 -0.11954 0.00000 0.00000 0.54047 -0.00000
4 -0.00000 -0.00000 0.00315 -0.15652 0.00000 0.03289
5 -0.00000 -0.00000 -0.15836 -0.00309 -0.00000 -1.25992
6 -0.53325 -0.54013 0.00000 0.00000 0.17779 0.00000
7 -0.13978 0.04339 0.00000 -0.00000 -0.27819 0.00000
8 0.00000 0.00000 -0.00335 0.16534 -0.00000 -0.03961
9 0.00000 0.00000 0.16793 0.00326 0.00000 1.51725
10 3.76205 5.90748 -0.00000 -0.00000 -0.41559 -0.00000
11 0.96689 -0.05134 -0.00000 -0.00000 0.60618 -0.00000
12 -0.00000 -0.00000 0.00043 -0.01941 0.00000 0.02309
13 -0.00000 0.00000 -0.02091 -0.00037 -0.00000 -0.88467
14 -0.39979 -2.06407 -0.00000 0.00000 -0.59228 0.00000
15 -0.00844 -0.34523 -0.00000 0.00000 -0.48689 0.00000
16 -0.00000 0.00000 -0.00270 0.13598 -0.00000 -0.00775
17 0.00000 0.00000 0.13619 0.00269 -0.00000 0.29694
18 -0.01608 -0.07576 -0.00000 -0.00000 -0.17317 -0.00000
19 0.00000 -0.00000 -0.00109 0.05493 0.00000 0.00082
20 0.00000 -0.00000 0.05509 0.00109 -0.00000 -0.03123
21 -0.04084 -0.09021 0.00000 0.00000 0.06576 -0.00000
22 -0.00004 -0.00016 0.00000 0.00000 -0.00007 0.00000
23 -0.04014 -0.08725 0.00000 0.00000 0.06713 -0.00000
24 -0.01180 -2.34583 0.00000 -0.00000 0.79768 0.00000
25 0.00000 0.00000 0.00557 -0.28071 0.00000 -0.00030
26 0.00000 0.00000 -0.28103 -0.00556 0.00000 0.01144
27 -1.32255 -1.94581 0.00000 0.00000 -0.11439 0.00000
28 0.00005 0.00021 0.00000 0.00000 0.00004 -0.00000
29 -1.32330 -1.94975 0.00000 0.00000 -0.11511 0.00000
30 -1.30486 0.74924 0.00000 -0.00000 -0.10910 0.00000
31 0.28496 -0.71596 -0.00000 0.00000 -0.86197 0.00000
32 -1.28450 0.97064 0.00000 -0.00000 1.32292 0.00000
33 0.49525 0.28413 -0.00000 -0.00000 -0.13128 -0.00000
34 -0.05458 -0.02037 0.00000 0.00000 1.23032 -0.00000
35 0.00000 0.00000 -0.02444 1.23331 -0.00000 0.00511
36 0.00000 0.00000 1.23295 0.02445 -0.00000 -0.19569
37 0.49717 -0.15563 -0.00000 -0.00000 -0.64452 -0.00000
38 -0.00000 -0.00000 0.01357 -0.68657 0.00000 -0.00372
39 -0.00000 -0.00000 -0.68500 -0.01362 0.00000 0.14233
31 32 33 34 35 36
----------- ----------- ----------- ----------- ----------- -----------
1 0.00000 0.00379 0.00000 -0.00041 0.00000 0.00000
2 0.00000 0.00692 0.00000 -0.00012 -0.00000 0.00000
3 0.00000 -1.20406 -0.00000 0.00047 0.00000 0.00000
4 -1.26113 0.00000 -0.00000 -0.00000 0.00053 -0.01995
5 -0.03292 0.00000 0.00000 0.00000 -0.02033 -0.00052
6 0.00000 0.23421 -0.00001 0.00254 -0.00000 -0.00000
7 0.00000 1.92681 0.00000 -0.00080 -0.00000 -0.00000
8 1.51580 -0.00000 0.00000 0.00000 -0.00080 0.03040
9 0.03956 -0.00000 0.00000 -0.00000 0.03041 0.00080
10 -0.00000 0.58473 0.00003 -0.02757 0.00000 0.00000
11 -0.00000 0.46176 0.00002 -0.01869 -0.00000 0.00000
12 -0.88448 0.00000 -0.00000 -0.00000 0.00410 -0.15655
13 -0.02308 0.00000 -0.00000 0.00000 -0.15637 -0.00410
14 0.00000 0.02327 -0.00000 0.00321 -0.00000 -0.00000
15 0.00000 0.02946 -0.00000 0.00306 -0.00000 -0.00000
16 0.29671 -0.00000 -0.00000 -0.00000 0.00014 -0.00519
17 0.00774 -0.00000 0.00000 -0.00000 -0.00521 -0.00014
18 -0.00000 -0.11050 -0.00001 0.01455 -0.00000 -0.00000
19 -0.03074 0.00000 0.00000 0.00000 -0.05191 1.98044
20 -0.00080 0.00000 0.00000 0.00000 1.98042 0.05191
21 0.00000 0.03767 -0.05220 0.96681 -0.00000 -0.00000
22 -0.00000 -0.00001 1.94554 0.10439 -0.00000 -0.00000
23 0.00000 0.03781 0.05221 -0.97860 -0.00000 0.00000
24 0.00000 1.28761 0.00001 -0.01188 -0.00000 -0.00000
25 0.01089 -0.00000 -0.00000 -0.00000 0.02971 -1.13335
26 0.00028 -0.00000 -0.00000 -0.00000 -1.13347 -0.02970
27 0.00000 -0.03431 0.02411 -0.44341 -0.00000 0.00000
28 -0.00000 0.00001 -0.89868 -0.04820 0.00000 0.00000
29 0.00000 -0.03447 -0.02412 0.45485 -0.00000 -0.00000
30 -0.00000 -0.48283 0.00000 0.00072 -0.00000 0.00000
31 0.00000 -1.80409 -0.00002 0.02635 0.00000 -0.00000
32 -0.00000 0.26259 0.00000 0.00009 0.00000 0.00000
33 -0.00000 -0.09832 0.00000 -0.00121 -0.00000 0.00000
34 0.00000 0.93625 -0.00000 0.00374 0.00000 -0.00000
35 -0.19379 -0.00000 -0.00000 -0.00000 0.00030 -0.01131
36 -0.00506 -0.00000 -0.00000 0.00000 -0.01146 -0.00030
37 -0.00000 0.65591 0.00001 -0.01420 -0.00000 0.00000
38 0.14164 0.00000 0.00000 0.00000 -0.00690 0.26310
39 0.00370 0.00000 0.00000 0.00000 0.26313 0.00690
37 38 39
----------- ----------- -----------
1 0.00285 -0.03848 2.68087
2 -0.01139 -1.98197 -4.18432
3 -0.02149 -0.00068 0.00527
4 0.00000 0.00000 -0.00000
5 0.00000 0.00000 0.00000
6 -0.23785 8.10532 5.39657
7 0.06593 0.00159 -0.01638
8 -0.00000 0.00000 0.00000
9 0.00000 -0.00000 0.00000
10 2.53561 4.35886 4.02026
11 1.46146 0.03132 0.02301
12 0.00000 0.00000 -0.00000
13 -0.00000 0.00000 0.00000
14 -0.39052 -1.08602 -1.08972
15 -0.26464 -0.13793 -0.14294
16 -0.00000 0.00000 0.00000
17 -0.00000 -0.00000 0.00000
18 -1.19945 -3.27024 -2.17908
19 -0.00000 0.00000 0.00000
20 0.00000 -0.00000 -0.00000
21 0.58382 -3.28807 -2.19045
22 0.00120 0.00002 0.00000
23 0.56121 -3.28853 -2.19049
24 0.82152 -2.34496 -1.98749
25 0.00000 0.00000 0.00000
26 -0.00000 0.00000 0.00000
27 -0.64146 -2.37245 -1.99043
28 -0.00054 -0.00002 -0.00000
29 -0.63132 -2.37211 -1.99039
30 -0.05265 0.02766 0.05257
31 -2.07558 -0.05692 -0.05667
32 0.05031 0.18648 0.20391
33 0.11936 0.23763 0.24069
34 -0.25220 0.09609 0.06639
35 0.00000 0.00000 0.00000
36 -0.00000 -0.00000 0.00000
37 1.07465 -0.10528 -0.10496
38 -0.00000 -0.00000 -0.00000
39 0.00000 0.00000 -0.00000
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 5 4 6 7 8 10 9
overlap 1.000 0.999 0.999 0.998 1.000 0.999 0.996 0.988 0.986 0.995
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 14 13 15 16 18 17 19 20
overlap 0.999 1.000 1.000 1.000 1.000 1.000 0.999 1.000 0.998 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 23 22 24 25 26 28 27 29 31
overlap 0.997 1.000 1.000 0.999 0.999 0.999 1.000 1.000 1.000 1.000
alpha 31 32 33 34 35 36 37 38 39
beta 30 32 34 33 36 35 37 38 39
overlap 1.000 1.000 0.998 1.000 1.000 1.000 0.998 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7522 (Exact = 0.7500)
center of mass
--------------
x = -0.09656277 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 3.289961681684 0.000000000000
0.000000000000 0.000000000000 3.289961681684
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -5.000000 -4.000000 9.000000
1 1 0 0 0.861335 0.527850 0.333485 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 -3.419373 -3.399006 -3.104906 3.084538
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 -4.233073 -2.722060 -1.511013 0.000000
2 0 1 1 0.028617 0.001853 0.026764 0.000000
2 0 0 2 -5.305815 -2.792657 -2.513158 0.000000
Task times cpu: 4.8s wall: 5.0s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-lda-135859.movecs
Output is written to : homo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 5 is plotted
max element 0.58122363177201097
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-lda-135859.movecs
Output is written to : lumo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 6 is plotted
max element 0.17362127082471038
Task times cpu: 1.9s 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-lda-135859.movecs
Output is written to : homo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 4 is plotted
max element 0.56918177537525916
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-lda-135859.movecs
Output is written to : lumo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 5 is plotted
max element 0.56825411622427113
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: 595 595 2549 1294 507 0 0 721
number of processes/call 1.82e+15 6.71e+15 6.36e+13 0.00e+00 0.00e+00
bytes total: 1.38e+07 4.55e+06 5.00e+06 0.00e+00 0.00e+00 5.77e+03
bytes remote: 5.26e+06 9.86e+05 2.60e+06 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 423864 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 80120 29274744
maximum total K-bytes 81 29275
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: 12.2s wall: 12.7s
# MYMACHINENAME: Eric Bylaska - arrow14.emsl.pnl.gov :MYMACHINENAME