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=60910 datafilename=mo_orbital_nwchemarrows-orbital.out-782653-2021-6-24-0:37:46
argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-orbital.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS0
scratch_dir /home/bylaska/Projects/Work/RUNARROWS0
######################### START NWCHEM INPUT DECK - NWJOB 123059 ########################
#
# NWChemJobId: 60d3505b70f7e61a12a69f23
#
# NWChem Input Generation (tnt_submit5) - The current time is Wed Jun 23 08:16:38 2021
# - adding tag homolumoresubmitjob:60910:homolumoresubmitjob osmiles:[OH]:osmiles to input deck.
#
# - pubchem_synonyms = ['water', '7732-18-5', 'Distilled water', 'Dihydrogen oxide', 'Purified water', 'Sterile water', 'Water vapor', 'oxidane', 'Oxygen atom', 'Water, purified', 'Water, deionized', 'Dihydrogen Monoxide', 'aqua', 'steam', 'DHMO', 'Deion
#
# - queue_number = 123059
# - mformula = H1O1
# - name = /srv/arrows/Projects/Work/homolumo-60910.xyz theory{dft} xc{b3lyp} 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 = b3lyp
# - basis = 6-311++G(2d,2p)
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = b3lyp
# - basis_property = 6-311++G(2d,2p)
# - basisHZ_property = default
# - type = cb
# - solvation_type = COSMO
# - charge = 0
# - mult = 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=b3lyp formula=H1O1 charge=0 mult=2"
#machinejob:Shirky
#vtag= homolumoresubmitjob:60910:homolumoresubmitjob osmiles:[OH]:osmiles
echo
start dft-b3lyp-123059
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym noautoz
O -0.112091 0.000000 0.000000
H 0.862252 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
xc b3lyp
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-b3lyp-123059.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-b3lyp-123059.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-b3lyp-123059.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-b3lyp-123059.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 123059 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.8
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2018
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 = orbital
program = /home/bylaska/bin/nwchem
date = Thu Jun 24 00:02:05 2021
compiled = Fri_Nov_30_18:21:28_2018
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = N/A
ga revision = 5.6.5
use scalapack = F
input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-orbital.nw
prefix = dft-b3lyp-123059.
data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-123059.db
status = startup
nproc = 8
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=b3lyp 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 -0.10826033 0.00000000 0.00000000
2 H 1.0000 0.86608267 0.00000000 0.00000000
Atomic Mass
-----------
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 4.3448949620
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
XYZ format geometry
-------------------
2
geometry
O -0.10826033 0.00000000 0.00000000
H 0.86608267 0.00000000 0.00000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 H | 1 O | 1.84124 | 0.97434
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
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=b3lyp 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 -0.20458237 0.00000000 0.00000000 1.576
2 1.63665892 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 = 34.492 angstrom**2
molecular volume = 16.991 angstrom**3
G(cav/disp) = 1.032 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
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
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 = -75.071672
1-e energy = -111.986349
2-e energy = 32.569782
HOMO = -0.427622
LUMO = 0.036312
Time after variat. SCF: 0.1
Time prior to 1st pass: 0.1
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 -75.7466414545 -8.01D+01 3.89D-03 8.94D-02 0.2
4.03D-03 7.41D-02
d= 0,ls=0.0,diis 2 -75.7635458496 -1.69D-02 1.12D-03 4.47D-03 0.3
1.03D-03 3.53D-03
d= 0,ls=0.0,diis 3 -75.7649475559 -1.40D-03 3.16D-04 4.84D-04 0.4
4.05D-04 5.38D-04
d= 0,ls=0.0,diis 4 -75.7650953837 -1.48D-04 1.31D-04 1.94D-04 0.5
8.70D-05 8.70D-05
d= 0,ls=0.0,diis 5 -75.7651432371 -4.79D-05 9.38D-06 9.42D-07 0.6
4.49D-05 6.70D-06
Resetting Diis
d= 0,ls=0.0,diis 6 -75.7651455803 -2.34D-06 1.07D-05 2.75D-07 0.7
4.98D-06 1.58D-08
d= 0,ls=0.0,diis 7 -75.7651457093 -1.29D-07 9.13D-07 2.03D-09 0.9
1.61D-06 4.00D-09
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=0.0,diis 1 -75.7736615241 -8.52D-03 1.50D-03 1.56D-03 1.0
1.59D-03 1.32D-03
d= 0,ls=0.0,diis 2 -75.7751529914 -1.49D-03 2.76D-04 4.61D-04 1.2
2.69D-04 3.78D-04
d= 0,ls=0.0,diis 3 -75.7752615345 -1.09D-04 1.30D-04 1.80D-04 1.4
1.33D-04 1.37D-04
d= 0,ls=0.0,diis 4 -75.7753151843 -5.36D-05 2.36D-05 2.91D-06 1.6
2.65D-05 2.23D-06
d= 0,ls=0.0,diis 5 -75.7753161207 -9.36D-07 2.08D-06 4.59D-08 1.8
3.98D-06 4.18D-08
Total DFT energy = -75.775316120692
One electron energy = -112.698279303034
Coulomb energy = 41.423260874101
Exchange-Corr. energy = -8.889296168145
Nuclear repulsion energy = 4.344894962039
COSMO energy = 0.044103514349
Numeric. integr. density = 8.999999745939
Total iterative time = 1.7s
COSMO solvation results
-----------------------
gas phase energy = -75.765145709309
sol phase energy = -75.775316120692
(electrostatic) solvation energy = 0.010170411383 ( 6.38 kcal/mol)
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.921222D+01
MO Center= -1.1D-01, 7.2D-18, 3.5D-18, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552311 1 O s 2 0.463743 1 O s
Vector 2 Occ=1.000000D+00 E=-1.028224D+00
MO Center= 6.9D-02, -1.9D-16, 1.2D-16, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.586941 1 O s 10 0.359130 1 O s
2 -0.191250 1 O s 1 -0.124106 1 O s
30 0.104645 2 H s 7 0.077771 1 O px
31 0.064810 2 H s 3 0.047893 1 O px
11 0.032918 1 O px 29 0.028382 1 O dzz
Vector 3 Occ=1.000000D+00 E=-4.904778D-01
MO Center= -6.2D-02, -3.4D-16, 1.3D-14, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.377715 1 O px 3 0.263966 1 O px
11 0.263871 1 O px 10 -0.235716 1 O s
31 0.213430 2 H s 6 -0.183974 1 O s
30 0.162309 2 H s 32 0.082597 2 H s
14 -0.077487 1 O s 2 0.058352 1 O s
Vector 4 Occ=1.000000D+00 E=-4.300928D-01
MO Center= -8.7D-02, 1.1D-15, -1.3D-14, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.469285 1 O pz 13 0.387758 1 O pz
5 0.318493 1 O pz 17 0.052742 1 O pz
8 -0.037118 1 O py 26 0.032121 1 O dxz
12 -0.030715 1 O py 4 -0.025198 1 O py
Vector 5 Occ=1.000000D+00 E=-3.621726D-01
MO Center= -8.4D-02, -7.2D-16, 6.0D-17, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.446344 1 O py 12 0.398143 1 O py
4 0.308722 1 O py 16 0.088506 1 O py
9 0.035359 1 O pz 13 0.031489 1 O pz
25 0.030202 1 O dxy
Vector 6 Occ=0.000000D+00 E=-3.012973D-03
MO Center= 1.0D+00, 1.9D-15, -1.8D-15, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.204488 2 H s 14 -0.397304 1 O s
15 -0.202912 1 O px 6 -0.185638 1 O s
32 0.176102 2 H s 10 -0.093446 1 O s
7 -0.088110 1 O px 31 0.069260 2 H s
37 0.059657 2 H px 3 -0.055212 1 O px
Vector 7 Occ=0.000000D+00 E= 1.258109D-01
MO Center= -7.4D-01, -2.4D-15, -1.5D-14, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.151435 1 O s 15 -1.002817 1 O px
10 -0.740822 1 O s 11 0.558953 1 O px
33 -0.297237 2 H s 31 -0.221110 2 H s
24 0.147889 1 O dxx 7 0.143830 1 O px
3 0.115641 1 O px 37 0.106037 2 H px
Vector 8 Occ=0.000000D+00 E= 1.396181D-01
MO Center= -1.0D-01, -6.9D-15, 3.6D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.197137 1 O pz 13 -0.431740 1 O pz
16 -0.229227 1 O py 9 -0.136441 1 O pz
5 -0.125317 1 O pz 12 0.086887 1 O py
8 0.026664 1 O py
Vector 9 Occ=0.000000D+00 E= 1.400881D-01
MO Center= -1.0D-01, -9.8D-15, -1.9D-15, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.208332 1 O py 12 -0.473983 1 O py
17 0.228899 1 O pz 8 -0.142296 1 O py
4 -0.133776 1 O py 13 -0.085612 1 O pz
9 -0.026430 1 O pz
Vector 10 Occ=0.000000D+00 E= 1.500583D-01
MO Center= 1.1D+00, 7.9D-15, -1.7D-14, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 3.312083 2 H s 33 -1.510151 2 H s
10 -1.205838 1 O s 15 -0.997448 1 O px
14 -0.746885 1 O s 11 -0.382296 1 O px
31 0.269839 2 H s 7 -0.174346 1 O px
30 0.121645 2 H s 3 -0.117928 1 O px
Vector 11 Occ=0.000000D+00 E= 2.046622D-01
MO Center= 3.1D-01, 1.4D-14, -5.1D-16, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.683708 1 O s 32 -4.168017 2 H s
15 2.702442 1 O px 10 -1.748946 1 O s
33 -1.159636 2 H s 11 -0.260361 1 O px
31 0.259209 2 H s 29 0.194969 1 O dzz
27 0.192728 1 O dyy 6 0.139141 1 O s
Vector 12 Occ=0.000000D+00 E= 5.109564D-01
MO Center= 1.0D+00, 7.0D-16, 7.0D-16, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.008682 2 H s 14 -2.457039 1 O s
31 -1.870161 2 H s 15 -1.511352 1 O px
33 -0.786965 2 H s 11 0.419894 1 O px
37 -0.281681 2 H px 7 0.237028 1 O px
10 -0.226033 1 O s 6 0.199184 1 O s
Vector 13 Occ=0.000000D+00 E= 6.847772D-01
MO Center= 7.4D-01, -2.4D-16, 2.9D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.177342 2 H pz 13 -0.373883 1 O pz
17 -0.198955 1 O pz 26 0.125606 1 O dxz
9 -0.108670 1 O pz 38 -0.096245 2 H py
5 -0.058311 1 O pz 36 -0.055673 2 H pz
20 0.034514 1 O dxz 12 0.030676 1 O py
Vector 14 Occ=0.000000D+00 E= 6.937613D-01
MO Center= 7.5D-01, -9.4D-16, -7.2D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.190798 2 H py 12 -0.406790 1 O py
16 -0.181893 1 O py 8 -0.102891 1 O py
25 0.101061 1 O dxy 39 0.097256 2 H pz
4 -0.057477 1 O py 35 -0.056619 2 H py
19 0.033787 1 O dxy 13 -0.033102 1 O pz
Vector 15 Occ=0.000000D+00 E= 8.468841D-01
MO Center= -7.5D-01, 3.2D-15, -3.8D-15, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.303664 1 O px 31 -2.944212 2 H s
37 1.595726 2 H px 10 1.524883 1 O s
15 -1.253440 1 O px 32 0.515508 2 H s
24 0.498513 1 O dxx 6 0.465775 1 O s
14 -0.416712 1 O s 7 -0.412098 1 O px
Vector 16 Occ=0.000000D+00 E= 8.832554D-01
MO Center= 2.2D-01, -3.0D-14, -1.9D-14, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.877768 1 O s 14 -3.924327 1 O s
6 -2.423778 1 O s 31 -1.823945 2 H s
11 1.461779 1 O px 32 1.164181 2 H s
27 -1.156827 1 O dyy 29 -1.138113 1 O dzz
24 -1.076525 1 O dxx 15 -1.068453 1 O px
Vector 17 Occ=0.000000D+00 E= 9.447850D-01
MO Center= -1.7D-01, -2.0D-15, 1.9D-14, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.741139 1 O pz 9 -0.802262 1 O pz
17 -0.801291 1 O pz 5 -0.256383 1 O pz
39 -0.204457 2 H pz 12 -0.139866 1 O py
8 0.064504 1 O py 16 0.064377 1 O py
26 -0.053460 1 O dxz
Vector 18 Occ=0.000000D+00 E= 9.763668D-01
MO Center= -1.7D-01, 2.7D-14, 1.4D-15, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.725448 1 O py 8 -0.820444 1 O py
16 -0.786252 1 O py 4 -0.259965 1 O py
38 -0.190676 2 H py 13 0.138657 1 O pz
9 -0.065876 1 O pz 17 -0.063175 1 O pz
25 -0.051298 1 O dxy
Vector 19 Occ=0.000000D+00 E= 1.303113D+00
MO Center= 8.5D-01, -3.9D-16, 1.5D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 -2.321445 2 H s 37 2.311419 2 H px
10 2.145973 1 O s 31 -1.465295 2 H s
14 1.108044 1 O s 7 0.730292 1 O px
15 0.675530 1 O px 11 0.660805 1 O px
6 0.344766 1 O s 29 0.230280 1 O dzz
Vector 20 Occ=0.000000D+00 E= 1.412256D+00
MO Center= -1.1D-01, 6.5D-16, 1.3D-15, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.694251 1 O dyz 29 0.163700 1 O dzz
27 -0.161540 1 O dyy
Vector 21 Occ=0.000000D+00 E= 1.412857D+00
MO Center= -1.0D-01, -1.3D-16, -1.2D-15, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -0.881410 1 O dzz 27 0.808500 1 O dyy
10 0.421392 1 O s 28 0.324682 1 O dyz
31 -0.286558 2 H s 37 0.226846 2 H px
11 0.177924 1 O px 32 -0.088906 2 H s
7 0.050180 1 O px 33 0.029408 2 H s
Vector 22 Occ=0.000000D+00 E= 1.719909D+00
MO Center= 8.7D-02, 8.5D-17, -6.4D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.022282 1 O dxz 39 -0.896449 2 H pz
13 0.517673 1 O pz 25 -0.160673 1 O dxy
38 0.071213 2 H py 36 0.055981 2 H pz
9 -0.044709 1 O pz 12 -0.041114 1 O py
20 0.027099 1 O dxz 5 -0.025452 1 O pz
Vector 23 Occ=0.000000D+00 E= 1.753325D+00
MO Center= 7.8D-02, -4.1D-16, 1.7D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.025854 1 O dxy 38 -0.884057 2 H py
12 0.512803 1 O py 26 0.160947 1 O dxz
39 -0.070246 2 H pz 35 0.058653 2 H py
8 -0.046020 1 O py 13 0.040755 1 O pz
4 -0.025157 1 O py
Vector 24 Occ=0.000000D+00 E= 2.177118D+00
MO Center= 8.3D-02, 1.7D-15, 7.2D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 7.117844 2 H s 10 -5.719741 1 O s
11 -3.907112 1 O px 37 -2.815278 2 H px
32 -1.891158 2 H s 14 1.609749 1 O s
24 -1.568593 1 O dxx 15 1.094525 1 O px
30 -0.763704 2 H s 27 0.701044 1 O dyy
Vector 25 Occ=0.000000D+00 E= 2.538981D+00
MO Center= 4.7D-01, -1.7D-16, -1.5D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.017676 1 O s 27 -1.407226 1 O dyy
29 -1.385803 1 O dzz 30 -1.275561 2 H s
32 -1.214156 2 H s 11 1.004216 1 O px
6 -0.541515 1 O s 37 0.514322 2 H px
33 0.496459 2 H s 14 -0.480698 1 O s
Vector 26 Occ=0.000000D+00 E= 2.955034D+00
MO Center= -1.0D-01, -2.7D-16, 5.5D-17, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.745096 1 O s 24 -2.365407 1 O dxx
14 -2.046111 1 O s 27 -1.898647 1 O dyy
29 -1.896230 1 O dzz 32 0.997231 2 H s
30 0.799739 2 H s 31 -0.669581 2 H s
6 -0.534328 1 O s 2 -0.346517 1 O s
Vector 27 Occ=0.000000D+00 E= 3.702038D+00
MO Center= 8.1D-01, 1.1D-16, -7.7D-16, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.228915 2 H pz 39 -0.673634 2 H pz
26 -0.298296 1 O dxz 9 0.172172 1 O pz
5 -0.165461 1 O pz 17 0.135220 1 O pz
35 -0.098644 2 H py 20 0.061803 1 O dxz
38 0.054067 2 H py 13 -0.025083 1 O pz
Vector 28 Occ=0.000000D+00 E= 3.710154D+00
MO Center= 8.1D-01, -7.4D-17, 4.5D-17, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.229727 2 H py 38 -0.672137 2 H py
25 -0.303316 1 O dxy 8 0.163651 1 O py
4 -0.159998 1 O py 16 0.133127 1 O py
36 0.098708 2 H pz 19 0.061285 1 O dxy
39 -0.053956 2 H pz
Vector 29 Occ=0.000000D+00 E= 4.065166D+00
MO Center= 5.9D-01, 1.6D-18, 1.3D-16, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.326773 2 H s 34 1.247545 2 H px
31 -0.910018 2 H s 24 0.816753 1 O dxx
11 0.619600 1 O px 37 -0.617248 2 H px
14 -0.607434 1 O s 3 0.524318 1 O px
15 -0.483962 1 O px 10 -0.351628 1 O s
Vector 30 Occ=0.000000D+00 E= 4.837454D+00
MO Center= -9.8D-02, -3.9D-16, 4.7D-15, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.511096 1 O pz 5 -1.256539 1 O pz
13 -0.882842 1 O pz 17 0.295012 1 O pz
36 -0.205560 2 H pz 39 0.145412 2 H pz
8 -0.119481 1 O py 4 0.099359 1 O py
12 0.069799 1 O py 20 -0.034429 1 O dxz
Vector 31 Occ=0.000000D+00 E= 4.898249D+00
MO Center= -9.9D-02, 3.5D-15, 3.9D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.509054 1 O py 4 -1.258115 1 O py
12 -0.875672 1 O py 16 0.292808 1 O py
35 -0.199627 2 H py 38 0.141179 2 H py
9 0.119329 1 O pz 5 -0.099480 1 O pz
13 -0.069250 1 O pz 19 -0.033553 1 O dxy
Vector 32 Occ=0.000000D+00 E= 5.763067D+00
MO Center= 1.3D-01, 1.6D-16, 8.0D-17, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.972186 1 O px 31 -1.951547 2 H s
24 1.326382 1 O dxx 3 -1.217228 1 O px
34 0.928492 2 H px 37 0.734309 2 H px
10 0.722145 1 O s 11 0.543694 1 O px
30 -0.517469 2 H s 32 0.263381 2 H s
Vector 33 Occ=0.000000D+00 E= 6.595754D+00
MO Center= -1.1D-01, 2.6D-17, -2.2D-16, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 -0.993394 1 O dzz 21 0.929469 1 O dyy
29 0.462193 1 O dzz 27 -0.431446 1 O dyy
22 0.298998 1 O dyz 28 -0.138960 1 O dyz
31 0.106261 2 H s 10 -0.097468 1 O s
11 -0.075780 1 O px 37 -0.058263 2 H px
Vector 34 Occ=0.000000D+00 E= 6.597250D+00
MO Center= -1.1D-01, -6.6D-16, 4.7D-17, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.925164 1 O dyz 28 -0.894686 1 O dyz
21 -0.149787 1 O dyy 23 0.149584 1 O dzz
27 0.069617 1 O dyy 29 -0.069508 1 O dzz
Vector 35 Occ=0.000000D+00 E= 6.747000D+00
MO Center= -1.1D-01, 2.2D-17, 7.8D-17, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.975412 1 O dxz 26 -1.141438 1 O dxz
39 0.272520 2 H pz 13 -0.162721 1 O pz
19 -0.155922 1 O dxy 25 0.090091 1 O dxy
9 0.031083 1 O pz
Vector 36 Occ=0.000000D+00 E= 6.805987D+00
MO Center= -1.1D-01, -2.9D-17, 2.1D-17, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.975517 1 O dxy 25 -1.136354 1 O dxy
38 0.270379 2 H py 12 -0.161625 1 O py
20 0.155931 1 O dxz 26 -0.089698 1 O dxz
8 0.030743 1 O py
Vector 37 Occ=0.000000D+00 E= 7.281347D+00
MO Center= -8.2D-02, 1.8D-16, 1.5D-16, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.537688 1 O s 31 -2.094502 2 H s
11 1.463756 1 O px 18 -1.196263 1 O dxx
37 1.077998 2 H px 24 0.808899 1 O dxx
27 -0.639921 1 O dyy 21 0.617983 1 O dyy
29 -0.598585 1 O dzz 23 0.526403 1 O dzz
Vector 38 Occ=0.000000D+00 E= 1.726780D+01
MO Center= -1.1D-01, 7.1D-17, -3.2D-17, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.109146 1 O s 10 4.358279 1 O s
21 -3.290810 1 O dyy 23 -3.288136 1 O dzz
18 -3.270360 1 O dxx 27 -2.372853 1 O dyy
29 -2.374178 1 O dzz 24 -2.340419 1 O dxx
2 -1.982004 1 O s 14 -1.089039 1 O s
Vector 39 Occ=0.000000D+00 E= 6.519744D+01
MO Center= -1.1D-01, 4.0D-17, 1.6D-17, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.402559 1 O s 2 -4.187260 1 O s
10 4.019520 1 O s 1 2.680333 1 O s
21 -2.192865 1 O dyy 23 -2.192897 1 O dzz
18 -2.180126 1 O dxx 24 -1.984138 1 O dxx
27 -1.992651 1 O dyy 29 -1.992716 1 O dzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.918660D+01
MO Center= -1.1D-01, -1.2D-18, -5.4D-19, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552886 1 O s 2 0.464264 1 O s
Vector 2 Occ=1.000000D+00 E=-9.568942D-01
MO Center= 9.9D-02, -1.5D-15, -9.7D-16, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.558351 1 O s 10 0.362822 1 O s
2 -0.185030 1 O s 1 -0.120279 1 O s
30 0.117299 2 H s 31 0.084070 2 H s
7 0.082416 1 O px 3 0.052415 1 O px
11 0.033933 1 O px 24 0.032143 1 O dxx
Vector 3 Occ=1.000000D+00 E=-4.649340D-01
MO Center= -8.2D-02, -4.3D-15, -5.6D-16, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.363341 1 O px 10 -0.259273 1 O s
11 0.259686 1 O px 3 0.256495 1 O px
31 0.226150 2 H s 6 -0.195734 1 O s
30 0.166165 2 H s 14 -0.081944 1 O s
32 0.078621 2 H s 2 0.063558 1 O s
Vector 4 Occ=1.000000D+00 E=-3.353180D-01
MO Center= -8.3D-02, 5.9D-15, 4.9D-16, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.435497 1 O py 12 0.402741 1 O py
4 0.302834 1 O py 16 0.105475 1 O py
9 0.034246 1 O pz 13 0.031624 1 O pz
25 0.027918 1 O dxy
Vector 5 Occ=0.000000D+00 E=-1.871559D-01
MO Center= -8.0D-02, 5.4D-20, 9.4D-16, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.404101 1 O pz 13 0.404754 1 O pz
5 0.276511 1 O pz 17 0.177574 1 O pz
8 -0.031716 1 O py 12 -0.031816 1 O py
39 0.030371 2 H pz
Vector 6 Occ=0.000000D+00 E= 1.868134D-04
MO Center= 1.0D+00, 6.7D-15, 3.0D-17, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.246154 2 H s 14 -0.459220 1 O s
15 -0.215450 1 O px 32 0.180822 2 H s
6 -0.177623 1 O s 7 -0.083823 1 O px
10 -0.081136 1 O s 31 0.060458 2 H s
37 0.059737 2 H px 3 -0.052983 1 O px
Vector 7 Occ=0.000000D+00 E= 1.292688D-01
MO Center= -7.9D-01, 2.2D-14, 3.4D-15, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 -1.074622 1 O px 14 1.047922 1 O s
10 -0.778039 1 O s 11 0.560187 1 O px
33 -0.309343 2 H s 31 -0.203633 2 H s
24 0.150192 1 O dxx 7 0.139040 1 O px
3 0.113937 1 O px 37 0.104579 2 H px
Vector 8 Occ=0.000000D+00 E= 1.430035D-01
MO Center= -1.0D-01, -2.2D-14, -1.6D-15, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.229688 1 O py 12 -0.499253 1 O py
8 -0.148311 1 O py 4 -0.139726 1 O py
17 0.094231 1 O pz 13 -0.038127 1 O pz
Vector 9 Occ=0.000000D+00 E= 1.549722D-01
MO Center= 1.0D+00, -1.0D-14, 2.6D-15, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 3.519854 2 H s 33 -1.446096 2 H s
10 -1.160388 1 O s 15 -1.085179 1 O px
14 -1.005404 1 O s 11 -0.393337 1 O px
31 0.247540 2 H s 7 -0.175959 1 O px
3 -0.120968 1 O px 30 0.117385 2 H s
Vector 10 Occ=0.000000D+00 E= 1.640805D-01
MO Center= -1.0D-01, 9.3D-16, -1.2D-14, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.233226 1 O pz 13 -0.560228 1 O pz
9 -0.167959 1 O pz 5 -0.154135 1 O pz
16 -0.094491 1 O py 12 0.043047 1 O py
Vector 11 Occ=0.000000D+00 E= 2.084445D-01
MO Center= 3.7D-01, 1.9D-15, 7.0D-15, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.696665 1 O s 32 -4.041492 2 H s
15 2.651023 1 O px 10 -1.880312 1 O s
33 -1.212283 2 H s 31 0.285899 2 H s
11 -0.282693 1 O px 27 0.207409 1 O dyy
29 0.204524 1 O dzz 6 0.158005 1 O s
Vector 12 Occ=0.000000D+00 E= 5.164034D-01
MO Center= 9.9D-01, -3.3D-17, 5.7D-16, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 4.986694 2 H s 14 -2.461990 1 O s
31 -1.865339 2 H s 15 -1.510206 1 O px
33 -0.773380 2 H s 11 0.426433 1 O px
37 -0.296339 2 H px 7 0.239516 1 O px
10 -0.210022 1 O s 6 0.200448 1 O s
Vector 13 Occ=0.000000D+00 E= 6.929126D-01
MO Center= 7.5D-01, 2.3D-16, -2.3D-18, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.195027 2 H py 12 -0.421474 1 O py
16 -0.175500 1 O py 8 -0.099846 1 O py
25 0.094314 1 O dxy 39 0.089235 2 H pz
4 -0.056777 1 O py 35 -0.055969 2 H py
19 0.033521 1 O dxy 13 -0.031332 1 O pz
Vector 14 Occ=0.000000D+00 E= 6.994533D-01
MO Center= 7.4D-01, 5.2D-17, -7.3D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.199195 2 H pz 13 -0.449734 1 O pz
17 -0.163249 1 O pz 9 -0.094909 1 O pz
26 0.089331 1 O dxz 38 -0.089590 2 H py
36 -0.055769 2 H pz 5 -0.055125 1 O pz
12 0.033749 1 O py 20 0.032521 1 O dxz
Vector 15 Occ=0.000000D+00 E= 8.560180D-01
MO Center= -7.4D-01, -1.2D-15, -2.7D-16, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.341082 1 O px 31 -3.010520 2 H s
10 1.656121 1 O s 37 1.630959 2 H px
15 -1.261078 1 O px 32 0.525013 2 H s
24 0.498666 1 O dxx 14 -0.464015 1 O s
6 0.446900 1 O s 7 -0.409780 1 O px
Vector 16 Occ=0.000000D+00 E= 9.020111D-01
MO Center= 2.1D-01, 4.8D-16, -2.2D-15, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.885146 1 O s 14 -3.872194 1 O s
6 -2.437656 1 O s 31 -1.781688 2 H s
11 1.422524 1 O px 29 -1.168972 1 O dzz
27 -1.161402 1 O dyy 32 1.123154 2 H s
24 -1.097821 1 O dxx 15 -1.036505 1 O px
Vector 17 Occ=0.000000D+00 E= 9.887406D-01
MO Center= -1.7D-01, 4.2D-16, -2.8D-16, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.717483 1 O py 8 -0.829304 1 O py
16 -0.781050 1 O py 4 -0.261879 1 O py
38 -0.182869 2 H py 13 0.132827 1 O pz
9 -0.064062 1 O pz 17 -0.060388 1 O pz
25 -0.052249 1 O dxy
Vector 18 Occ=0.000000D+00 E= 1.020813D+00
MO Center= -1.7D-01, 3.2D-16, -8.3D-17, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.693052 1 O pz 9 -0.854181 1 O pz
17 -0.765760 1 O pz 5 -0.267613 1 O pz
39 -0.166481 2 H pz 12 -0.130858 1 O py
8 0.066092 1 O py 16 0.059201 1 O py
26 -0.055163 1 O dxz
Vector 19 Occ=0.000000D+00 E= 1.312885D+00
MO Center= 8.5D-01, -1.8D-16, 4.3D-17, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.319191 2 H px 32 -2.307543 2 H s
10 2.157171 1 O s 31 -1.492857 2 H s
14 1.103784 1 O s 7 0.742974 1 O px
15 0.673896 1 O px 11 0.667173 1 O px
6 0.355313 1 O s 33 0.224442 2 H s
Vector 20 Occ=0.000000D+00 E= 1.465264D+00
MO Center= -1.1D-01, -3.8D-16, 4.0D-16, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.707599 1 O dyz 27 -0.137950 1 O dyy
29 0.137731 1 O dzz
Vector 21 Occ=0.000000D+00 E= 1.471382D+00
MO Center= -1.1D-01, -4.6D-16, 4.2D-16, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.855256 1 O dyy 29 -0.852403 1 O dzz
28 0.275692 1 O dyz 10 -0.115712 1 O s
31 0.104694 2 H s 37 -0.077825 2 H px
11 -0.065593 1 O px 32 0.025298 2 H s
Vector 22 Occ=0.000000D+00 E= 1.760594D+00
MO Center= 7.6D-02, 5.4D-16, 6.5D-17, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.027664 1 O dxy 38 -0.881206 2 H py
12 0.513313 1 O py 26 0.154048 1 O dxz
39 -0.066960 2 H pz 35 0.059685 2 H py
8 -0.047048 1 O py 13 0.039006 1 O pz
Vector 23 Occ=0.000000D+00 E= 1.768718D+00
MO Center= 7.4D-02, 5.0D-17, 5.0D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.029910 1 O dxz 39 -0.878514 2 H pz
13 0.515157 1 O pz 25 -0.154236 1 O dxy
38 0.066739 2 H py 36 0.059749 2 H pz
9 -0.049053 1 O pz 12 -0.039135 1 O py
Vector 24 Occ=0.000000D+00 E= 2.188916D+00
MO Center= 1.1D-01, -2.2D-16, 7.3D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 7.112513 2 H s 10 -5.642972 1 O s
11 -3.865778 1 O px 37 -2.787065 2 H px
32 -1.935106 2 H s 14 1.612923 1 O s
24 -1.553265 1 O dxx 15 1.093911 1 O px
30 -0.806099 2 H s 29 0.668573 1 O dzz
Vector 25 Occ=0.000000D+00 E= 2.551806D+00
MO Center= 4.5D-01, 6.1D-16, -2.1D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.953804 1 O s 27 -1.350001 1 O dyy
29 -1.353673 1 O dzz 30 -1.275233 2 H s
32 -1.191681 2 H s 11 1.102438 1 O px
37 0.587043 2 H px 6 -0.527971 1 O s
33 0.483984 2 H s 14 -0.450246 1 O s
Vector 26 Occ=0.000000D+00 E= 2.987336D+00
MO Center= -1.2D-01, -1.3D-18, 9.7D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.788717 1 O s 24 -2.374638 1 O dxx
14 -2.029655 1 O s 27 -1.929052 1 O dyy
29 -1.921548 1 O dzz 32 0.937487 2 H s
30 0.754642 2 H s 31 -0.613253 2 H s
6 -0.523465 1 O s 2 -0.353408 1 O s
Vector 27 Occ=0.000000D+00 E= 3.704506D+00
MO Center= 8.1D-01, 3.8D-16, -8.4D-17, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.232632 2 H py 38 -0.674007 2 H py
25 -0.305729 1 O dxy 8 0.159411 1 O py
4 -0.157367 1 O py 16 0.132592 1 O py
36 0.061743 2 H pz 19 0.061223 1 O dxy
39 -0.033746 2 H pz
Vector 28 Occ=0.000000D+00 E= 3.704934D+00
MO Center= 8.1D-01, -1.4D-17, -5.1D-16, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.233357 2 H pz 39 -0.674990 2 H pz
26 -0.306036 1 O dxz 5 -0.153457 1 O pz
9 0.151975 1 O pz 17 0.131244 1 O pz
35 -0.061820 2 H py 20 0.061288 1 O dxz
38 0.033847 2 H py
Vector 29 Occ=0.000000D+00 E= 4.070061D+00
MO Center= 5.9D-01, -2.4D-17, -2.9D-17, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.326576 2 H s 34 1.251627 2 H px
31 -0.908966 2 H s 24 0.809875 1 O dxx
11 0.615386 1 O px 37 -0.617738 2 H px
14 -0.611761 1 O s 3 0.520790 1 O px
15 -0.482815 1 O px 10 -0.333441 1 O s
Vector 30 Occ=0.000000D+00 E= 4.920568D+00
MO Center= -9.9D-02, 4.8D-17, 7.6D-17, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.507865 1 O py 4 -1.259219 1 O py
12 -0.872780 1 O py 16 0.292044 1 O py
35 -0.196449 2 H py 38 0.139126 2 H py
9 0.118117 1 O pz 5 -0.098630 1 O pz
13 -0.068374 1 O pz 19 -0.032895 1 O dxy
Vector 31 Occ=0.000000D+00 E= 4.952486D+00
MO Center= -1.0D-01, -2.0D-17, -1.9D-15, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.501674 1 O pz 5 -1.262961 1 O pz
13 -0.867531 1 O pz 17 0.290439 1 O pz
36 -0.191878 2 H pz 39 0.136544 2 H pz
8 -0.117618 1 O py 4 0.098930 1 O py
12 0.067944 1 O py 20 -0.031652 1 O dxz
Vector 32 Occ=0.000000D+00 E= 5.786935D+00
MO Center= 1.3D-01, 7.9D-18, 1.3D-17, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.972309 1 O px 31 -1.943784 2 H s
24 1.322154 1 O dxx 3 -1.219214 1 O px
34 0.923898 2 H px 37 0.732744 2 H px
10 0.718323 1 O s 11 0.540306 1 O px
30 -0.517140 2 H s 32 0.261109 2 H s
Vector 33 Occ=0.000000D+00 E= 6.696134D+00
MO Center= -1.1D-01, -1.9D-17, 5.6D-16, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.924068 1 O dyz 28 -0.885598 1 O dyz
21 -0.153347 1 O dyy 23 0.153305 1 O dzz
27 0.070590 1 O dyy 29 -0.070550 1 O dzz
Vector 34 Occ=0.000000D+00 E= 6.711040D+00
MO Center= -1.1D-01, 2.4D-16, -2.6D-16, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.979353 1 O dyy 23 -0.943706 1 O dzz
27 -0.456745 1 O dyy 29 0.427316 1 O dzz
22 0.306493 1 O dyz 28 -0.140903 1 O dyz
10 0.072001 1 O s 31 -0.070659 2 H s
11 0.050192 1 O px 37 0.038220 2 H px
Vector 35 Occ=0.000000D+00 E= 6.823433D+00
MO Center= -1.1D-01, 3.1D-16, -3.1D-16, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.975642 1 O dxy 25 -1.134250 1 O dxy
38 0.269597 2 H py 12 -0.161323 1 O py
20 0.154972 1 O dxz 26 -0.088977 1 O dxz
8 0.030632 1 O py
Vector 36 Occ=0.000000D+00 E= 6.848612D+00
MO Center= -1.1D-01, 1.2D-16, -8.8D-17, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.975723 1 O dxz 26 -1.130477 1 O dxz
39 0.268690 2 H pz 13 -0.160877 1 O pz
19 -0.154979 1 O dxy 25 0.088672 1 O dxy
9 0.030359 1 O pz
Vector 37 Occ=0.000000D+00 E= 7.325107D+00
MO Center= -8.3D-02, -9.7D-18, -2.0D-17, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.553878 1 O s 31 -2.088484 2 H s
11 1.458553 1 O px 18 -1.200366 1 O dxx
37 1.071785 2 H px 24 0.796460 1 O dxx
29 -0.642164 1 O dzz 27 -0.615907 1 O dyy
23 0.600718 1 O dzz 21 0.539612 1 O dyy
Vector 38 Occ=0.000000D+00 E= 1.731440D+01
MO Center= -1.1D-01, 1.5D-18, 4.0D-18, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.108547 1 O s 10 4.355022 1 O s
21 -3.289914 1 O dyy 23 -3.289754 1 O dzz
18 -3.269311 1 O dxx 27 -2.372291 1 O dyy
29 -2.372535 1 O dzz 24 -2.340409 1 O dxx
2 -1.981466 1 O s 14 -1.088444 1 O s
Vector 39 Occ=0.000000D+00 E= 6.521769D+01
MO Center= -1.1D-01, 1.3D-17, 3.1D-18, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.403033 1 O s 2 -4.187412 1 O s
10 4.019294 1 O s 1 2.680246 1 O s
21 -2.193027 1 O dyy 23 -2.192933 1 O dzz
18 -2.180269 1 O dxx 24 -1.984192 1 O dxx
27 -1.992669 1 O dyy 29 -1.992694 1 O dzz
Final MO vectors
----------------
global array: alpha evecs[1:39,1:39], handle: -995
1 2 3 4 5 6
----------- ----------- ----------- ----------- ----------- -----------
1 0.55231 -0.12411 0.03727 0.00000 0.00000 0.02807
2 0.46374 -0.19125 0.05835 0.00000 0.00000 0.04441
3 0.00116 0.04789 0.26397 0.00000 0.00000 -0.05521
4 0.00000 -0.00000 0.00000 -0.02520 0.30872 -0.00000
5 -0.00000 0.00000 -0.00000 0.31849 0.02445 -0.00000
6 0.02468 0.58694 -0.18397 -0.00000 0.00000 -0.18564
7 -0.00059 0.07777 0.37772 0.00000 0.00000 -0.08811
8 -0.00000 -0.00000 0.00000 -0.03712 0.44634 0.00000
9 0.00000 -0.00000 -0.00000 0.46928 0.03536 -0.00000
10 0.02400 0.35913 -0.23572 -0.00000 -0.00000 -0.09345
11 0.00017 0.03292 0.26387 0.00000 -0.00000 -0.02398
12 0.00000 -0.00000 0.00000 -0.03072 0.39814 -0.00000
13 0.00000 -0.00000 -0.00000 0.38776 0.03149 -0.00000
14 -0.00698 0.00458 -0.07749 -0.00000 0.00000 -0.39730
15 -0.00097 -0.00502 0.02273 -0.00000 0.00000 -0.20291
16 -0.00000 0.00000 -0.00000 -0.00421 0.08851 0.00000
17 -0.00000 0.00000 -0.00000 0.05274 0.00696 -0.00000
18 -0.00690 0.01029 0.00715 0.00000 0.00000 -0.00244
19 0.00000 0.00000 -0.00000 -0.00054 0.00668 -0.00000
20 -0.00000 0.00000 -0.00000 0.00685 0.00053 0.00000
21 -0.00712 0.00288 -0.00573 -0.00000 0.00000 -0.00118
22 -0.00014 -0.00141 0.00048 0.00000 0.00000 0.00039
23 -0.00624 0.01179 -0.00879 -0.00000 -0.00000 -0.00364
24 -0.01118 0.02521 0.01367 0.00000 0.00000 -0.01002
25 0.00000 -0.00000 0.00000 -0.00255 0.03020 0.00000
26 0.00000 -0.00000 -0.00000 0.03212 0.00239 -0.00000
27 -0.01095 0.00904 -0.01057 -0.00000 0.00000 -0.01985
28 0.00003 -0.00309 0.00128 -0.00000 0.00000 0.00047
29 -0.01116 0.02838 -0.01857 -0.00000 0.00000 -0.02289
30 0.00049 0.10465 0.16231 0.00000 0.00000 0.02822
31 -0.00015 0.06481 0.21343 0.00000 0.00000 0.06926
32 0.00137 0.00828 0.08260 0.00000 -0.00000 0.17610
33 0.00158 0.00411 0.00230 -0.00000 -0.00000 1.20449
34 0.00021 -0.01450 -0.01309 -0.00000 -0.00000 0.00766
35 -0.00000 0.00000 0.00000 -0.00083 0.01163 -0.00000
36 0.00000 0.00000 -0.00000 0.01052 0.00092 0.00000
37 -0.00077 -0.00963 -0.02680 -0.00000 -0.00000 0.05966
38 -0.00000 -0.00000 -0.00000 -0.00124 0.02036 0.00000
39 -0.00000 0.00000 -0.00000 0.01571 0.00162 0.00000
7 8 9 10 11 12
----------- ----------- ----------- ----------- ----------- -----------
1 0.01833 -0.00000 0.00000 0.03044 0.02151 -0.02013
2 0.03774 -0.00000 0.00000 0.05465 0.04514 -0.03063
3 0.11564 0.00000 0.00000 -0.11793 -0.01823 0.14558
4 0.00000 0.02482 -0.13378 0.00000 -0.00000 -0.00000
5 0.00000 -0.12532 -0.02453 -0.00000 -0.00000 0.00000
6 0.04439 0.00000 -0.00000 -0.03236 0.13914 0.19918
7 0.14383 0.00000 0.00000 -0.17435 -0.02326 0.23703
8 0.00000 0.02666 -0.14230 0.00000 -0.00000 -0.00000
9 0.00000 -0.13644 -0.02643 -0.00000 -0.00000 0.00000
10 -0.74082 0.00000 0.00000 -1.20584 -1.74895 -0.22603
11 0.55895 0.00000 0.00000 -0.38230 -0.26036 0.41989
12 0.00000 0.08689 -0.47398 0.00000 -0.00000 0.00000
13 0.00000 -0.43174 -0.08561 -0.00000 0.00000 0.00000
14 1.15143 0.00000 -0.00000 -0.74688 5.68371 -2.45704
15 -1.00282 0.00000 -0.00000 -0.99745 2.70244 -1.51135
16 -0.00000 -0.22923 1.20833 -0.00000 0.00000 -0.00000
17 -0.00000 1.19714 0.22890 0.00000 -0.00000 0.00000
18 0.00443 -0.00000 0.00000 0.00828 0.00529 -0.01247
19 -0.00000 0.00041 -0.00223 -0.00000 0.00000 0.00000
20 -0.00000 -0.00197 -0.00039 -0.00000 -0.00000 0.00000
21 0.00696 0.00000 -0.00000 0.00103 0.00935 0.00944
22 0.00027 0.00000 -0.00000 0.00045 0.00030 -0.00036
23 0.00528 0.00000 -0.00000 -0.00179 0.00746 0.01170
24 0.14789 -0.00000 0.00000 0.10201 0.11161 0.01818
25 0.00000 0.00203 -0.01108 0.00000 -0.00000 0.00000
26 0.00000 -0.01015 -0.00201 -0.00000 0.00000 -0.00000
27 0.09172 -0.00000 -0.00000 0.08673 0.19273 0.07187
28 0.00026 -0.00000 0.00000 0.00096 -0.00039 -0.00216
29 0.09002 -0.00000 -0.00000 0.08066 0.19497 0.08532
30 -0.00367 -0.00000 0.00000 0.12165 -0.04447 -0.19254
31 -0.22111 -0.00000 -0.00000 0.26984 0.25921 -1.87016
32 -0.08521 -0.00000 0.00000 3.31208 -4.16802 5.00868
33 -0.29724 0.00000 -0.00000 -1.51015 -1.15964 -0.78697
34 -0.00414 -0.00000 0.00000 0.02683 0.00038 0.02683
35 -0.00000 -0.00063 0.00311 -0.00000 -0.00000 -0.00000
36 0.00000 0.00356 0.00064 0.00000 0.00000 -0.00000
37 0.10604 0.00000 0.00000 -0.07468 -0.07391 -0.28168
38 -0.00000 -0.00217 0.00920 -0.00000 -0.00000 0.00000
39 -0.00000 0.01474 0.00239 -0.00000 0.00000 -0.00000
13 14 15 16 17 18
----------- ----------- ----------- ----------- ----------- -----------
1 -0.00000 0.00000 -0.02631 0.07124 0.00000 0.00000
2 -0.00000 0.00000 -0.02204 0.06909 0.00000 0.00000
3 -0.00000 -0.00000 -0.18542 -0.00953 0.00000 -0.00000
4 0.00476 -0.05748 0.00000 0.00000 0.02061 -0.25997
5 -0.05831 -0.00470 -0.00000 0.00000 -0.25638 -0.02088
6 -0.00000 -0.00000 0.46577 -2.42378 -0.00000 -0.00000
7 -0.00000 -0.00000 -0.41210 -0.04025 0.00000 -0.00000
8 0.00885 -0.10289 0.00000 0.00000 0.06450 -0.82044
9 -0.10867 -0.00844 -0.00000 0.00000 -0.80226 -0.06588
10 0.00000 0.00000 1.52488 7.87777 0.00000 0.00000
11 0.00000 0.00000 3.30366 1.46178 -0.00000 0.00000
12 0.03068 -0.40679 -0.00000 -0.00000 -0.13987 1.72545
13 -0.37388 -0.03310 0.00000 -0.00000 1.74114 0.13866
14 -0.00000 0.00000 -0.41671 -3.92433 -0.00000 -0.00000
15 -0.00000 0.00000 -1.25344 -1.06845 0.00000 -0.00000
16 0.01618 -0.18189 0.00000 0.00000 0.06438 -0.78625
17 -0.19896 -0.01495 -0.00000 0.00000 -0.80129 -0.06318
18 -0.00000 -0.00000 -0.02209 -0.06753 -0.00000 -0.00000
19 -0.00282 0.03379 0.00000 0.00000 0.00121 -0.01435
20 0.03451 0.00276 -0.00000 0.00000 -0.01513 -0.00115
21 0.00000 -0.00000 0.03737 -0.03396 -0.00000 0.00000
22 0.00000 -0.00000 -0.00047 0.00104 -0.00000 0.00000
23 0.00000 -0.00000 0.04032 -0.04046 -0.00000 0.00000
24 0.00000 -0.00000 0.49851 -1.07653 -0.00000 -0.00000
25 -0.01020 0.10106 0.00000 -0.00000 0.00428 -0.05130
26 0.12561 0.00833 -0.00000 -0.00000 -0.05346 -0.00414
27 -0.00000 -0.00000 0.16334 -1.15683 -0.00000 -0.00000
28 -0.00000 -0.00000 -0.00301 -0.00312 -0.00000 -0.00000
29 -0.00000 -0.00000 0.18223 -1.13811 -0.00000 -0.00000
30 -0.00000 0.00000 -0.02698 0.00452 0.00000 -0.00000
31 -0.00000 0.00000 -2.94421 -1.82394 0.00000 -0.00000
32 0.00000 -0.00000 0.51551 1.16418 0.00000 0.00000
33 0.00000 0.00000 0.14808 0.92535 0.00000 0.00000
34 0.00000 -0.00000 0.02397 -0.01395 -0.00000 0.00000
35 0.00456 -0.05662 -0.00000 0.00000 -0.00026 0.00192
36 -0.05567 -0.00462 0.00000 -0.00000 0.00330 0.00016
37 0.00000 -0.00000 1.59573 0.63408 -0.00000 0.00000
38 -0.09624 1.19080 0.00000 -0.00000 0.01639 -0.19068
39 1.17734 0.09726 -0.00000 -0.00000 -0.20446 -0.01535
19 20 21 22 23 24
----------- ----------- ----------- ----------- ----------- -----------
1 -0.01496 0.00014 -0.00415 0.00000 0.00000 -0.01302
2 -0.01977 0.00024 -0.00749 0.00000 0.00000 -0.03020
3 0.18819 -0.00038 0.01219 0.00000 0.00000 -0.02591
4 -0.00000 -0.00000 0.00000 0.00202 -0.02516 0.00000
5 -0.00000 -0.00000 -0.00000 -0.02545 -0.00200 0.00000
6 0.34477 -0.00019 0.00065 -0.00000 0.00000 0.32868
7 0.73029 -0.00159 0.05018 0.00000 0.00000 -0.43750
8 -0.00000 -0.00000 0.00000 0.00355 -0.04602 0.00000
9 0.00000 -0.00000 -0.00000 -0.04471 -0.00366 -0.00000
10 2.14597 -0.01282 0.42139 -0.00000 -0.00000 -5.71974
11 0.66081 -0.00556 0.17792 -0.00000 -0.00000 -3.90711
12 0.00000 0.00000 -0.00000 -0.04111 0.51280 -0.00000
13 0.00000 0.00000 0.00000 0.51767 0.04075 0.00000
14 1.10804 0.00067 -0.02690 0.00000 0.00000 1.60975
15 0.67553 0.00016 -0.00606 0.00000 0.00000 1.09452
16 -0.00000 -0.00000 0.00000 -0.00170 0.01960 0.00000
17 -0.00000 -0.00000 -0.00000 0.02136 0.00156 -0.00000
18 -0.00621 0.00001 -0.00051 0.00000 -0.00000 -0.01845
19 -0.00000 0.00000 0.00000 -0.00215 0.02271 -0.00000
20 -0.00000 -0.00000 0.00000 0.02710 0.00181 0.00000
21 0.01351 -0.00140 0.00711 0.00000 -0.00000 0.00458
22 -0.00050 0.01461 0.00275 -0.00000 -0.00000 -0.00079
23 0.01667 0.00139 -0.00710 0.00000 0.00000 0.00953
24 0.02953 -0.00043 0.01042 0.00000 -0.00000 -1.56859
25 -0.00000 -0.00000 0.00000 -0.16067 2.02585 -0.00000
26 -0.00000 -0.00000 0.00000 2.02228 0.16095 0.00000
27 0.12076 -0.16154 0.80850 0.00000 0.00000 0.70104
28 -0.01749 1.69425 0.32468 0.00000 0.00000 0.00505
29 0.23028 0.16370 -0.88141 0.00000 0.00000 0.66922
30 -0.08132 0.00020 -0.00675 0.00000 -0.00000 -0.76370
31 -1.46530 0.00900 -0.28656 -0.00000 0.00000 7.11784
32 -2.32145 0.00281 -0.08891 -0.00000 -0.00000 -1.89116
33 0.22744 -0.00088 0.02941 -0.00000 0.00000 0.01150
34 -0.10019 0.00022 -0.00695 0.00000 -0.00000 -0.05385
35 -0.00000 0.00000 0.00000 -0.00445 0.05865 -0.00000
36 0.00000 0.00000 0.00000 0.05598 0.00466 -0.00000
37 2.31142 -0.00714 0.22685 0.00000 -0.00000 -2.81528
38 0.00000 0.00000 -0.00000 0.07121 -0.88406 0.00000
39 -0.00000 -0.00000 -0.00000 -0.89645 -0.07025 0.00000
25 26 27 28 29 30
----------- ----------- ----------- ----------- ----------- -----------
1 -0.05556 -0.12195 -0.00000 -0.00000 -0.01507 0.00000
2 -0.15055 -0.34652 -0.00000 0.00000 -0.02971 -0.00000
3 0.14117 -0.12710 -0.00000 0.00000 0.52432 0.00000
4 -0.00000 -0.00000 0.01328 -0.16000 -0.00000 0.09936
5 -0.00000 -0.00000 -0.16546 -0.01285 0.00000 -1.25654
6 -0.54152 -0.53433 -0.00000 0.00000 0.19333 0.00000
7 -0.12568 0.03674 0.00000 -0.00000 -0.22020 -0.00000
8 -0.00000 0.00000 -0.01381 0.16365 -0.00000 -0.11948
9 0.00000 -0.00000 0.17217 0.01315 0.00000 1.51110
10 4.01768 5.74510 0.00000 -0.00000 -0.35163 -0.00000
11 1.00422 -0.10986 -0.00000 -0.00000 0.61960 -0.00000
12 0.00000 0.00000 0.00201 -0.02078 -0.00000 0.06980
13 0.00000 0.00000 -0.02508 -0.00168 -0.00000 -0.88284
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13 -0.86753 0.00000 0.00000 -0.00000 -0.01266 -0.16088
14 -0.00000 0.00315 0.00002 -0.00810 0.00000 -0.00000
15 -0.00000 0.01434 0.00001 -0.00815 0.00000 -0.00000
16 -0.02275 -0.00000 -0.00000 0.00000 -0.00458 0.00036
17 0.29044 -0.00000 -0.00000 0.00000 -0.00036 -0.00458
18 0.00000 -0.11492 0.00004 -0.03784 0.00000 0.00000
19 0.00248 0.00000 0.00000 0.00000 1.97564 -0.15498
20 -0.03165 0.00000 -0.00000 0.00000 0.15497 1.97572
21 -0.00000 0.04139 -0.15335 0.97935 -0.00000 -0.00000
22 -0.00000 0.00020 1.92407 0.30649 -0.00000 0.00000
23 0.00000 0.04010 0.15330 -0.94371 0.00000 0.00000
24 -0.00000 1.32215 -0.00003 0.03298 0.00000 -0.00000
25 -0.00132 -0.00000 -0.00000 -0.00000 -1.13425 0.08867
26 0.01683 -0.00000 0.00000 -0.00000 -0.08898 -1.13048
27 -0.00000 -0.04283 0.07059 -0.45675 0.00000 0.00000
28 -0.00000 -0.00015 -0.88560 -0.14090 0.00000 -0.00000
29 -0.00000 -0.04188 -0.07055 0.42732 0.00000 -0.00000
30 0.00000 -0.51714 -0.00000 -0.00158 -0.00000 0.00000
31 -0.00000 -1.94378 0.00009 -0.07066 0.00000 -0.00000
32 0.00000 0.26111 -0.00000 -0.00091 -0.00000 0.00000
33 -0.00000 -0.09069 -0.00001 0.00335 -0.00000 -0.00000
34 -0.00000 0.92390 0.00001 -0.01181 0.00000 0.00000
35 0.01503 -0.00000 -0.00000 0.00000 -0.01648 0.00128
36 -0.19188 0.00000 0.00000 -0.00000 -0.00129 -0.01628
37 0.00000 0.73274 -0.00005 0.03822 -0.00000 -0.00000
38 -0.01069 0.00000 0.00000 0.00000 0.26960 -0.02108
39 0.13654 -0.00000 -0.00000 0.00000 0.02115 0.26869
37 38 39
----------- ----------- -----------
1 0.00317 -0.03739 2.68025
2 -0.01254 -1.98147 -4.18741
3 -0.01389 -0.00226 0.00381
4 -0.00000 0.00000 0.00000
5 -0.00000 -0.00000 0.00000
6 -0.22595 8.10855 5.40303
7 0.04717 0.00729 -0.01130
8 0.00000 0.00000 0.00000
9 -0.00000 -0.00000 0.00000
10 2.55388 4.35502 4.01929
11 1.45855 0.03042 0.02214
12 -0.00000 0.00000 0.00000
13 -0.00000 -0.00000 0.00000
14 -0.39806 -1.08844 -1.09507
15 -0.26578 -0.13702 -0.14307
16 -0.00000 -0.00000 0.00000
17 0.00000 -0.00000 0.00000
18 -1.20037 -3.26931 -2.18027
19 0.00000 0.00000 -0.00000
20 0.00000 -0.00000 -0.00000
21 0.53961 -3.28991 -2.19303
22 -0.00967 -0.00003 -0.00001
23 0.60072 -3.28975 -2.19293
24 0.79646 -2.34041 -1.98419
25 -0.00000 -0.00000 0.00000
26 -0.00000 0.00000 0.00000
27 -0.61591 -2.37229 -1.99267
28 0.00415 0.00004 0.00000
29 -0.64216 -2.37253 -1.99269
30 -0.04070 0.02161 0.04810
31 -2.08848 -0.05416 -0.05510
32 0.04957 0.18650 0.20769
33 0.12247 0.23954 0.24251
34 -0.28112 0.10284 0.07507
35 0.00000 -0.00000 -0.00000
36 0.00000 0.00000 -0.00000
37 1.07178 -0.10761 -0.10930
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 10 8 9
overlap 1.000 0.999 0.999 0.988 1.000 1.000 0.999 0.983 0.994 0.998
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 0.999 1.000 1.000 1.000 0.997 1.000 0.996 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 0.995 1.000 1.000 0.999 0.999 0.999 0.999 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 0.997 1.000 1.000 1.000 0.997 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7524 (Exact = 0.7500)
center of mass
--------------
x = -0.09544410 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 3.214175247187 0.000000000000
0.000000000000 0.000000000000 3.214175247187
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 0.843983 0.514717 0.329266 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 -3.400843 -3.352760 -3.061566 3.013484
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 -5.210794 -2.750280 -2.460514 0.000000
2 0 1 1 -0.082987 -0.005589 -0.077398 0.000000
2 0 0 2 -4.159094 -2.678538 -1.480556 0.000000
Task times cpu: 1.7s 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-b3lyp-123059.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 0.58145483916028973
Task times cpu: 1.2s wall: 1.2s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-123059.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 0.14369171181085924
Task times cpu: 1.2s wall: 1.2s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-123059.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 0.57158913546777779
Task times cpu: 1.2s wall: 1.2s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-123059.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 0.53389295331226927
Task times cpu: 1.2s wall: 1.2s
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: 499 499 5811 1133 1372 0 0 1992
number of processes/call 1.87e+00 1.71e+00 1.69e+00 0.00e+00 0.00e+00
bytes total: 1.42e+07 3.06e+06 6.68e+06 0.00e+00 0.00e+00 1.59e+04
bytes remote: 3.53e+06 6.32e+05 1.57e+06 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 459088 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 29274424
maximum total K-bytes 81 29275
maximum total M-bytes 1 30
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
AUTHORS
-------
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa,
Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov,
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, L. Jensen, M. Swart,
Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall,
J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt,
P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall,
D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson,
J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
Total times cpu: 6.6s wall: 6.9s
# MYMACHINENAME: Eric Bylaska - orbital.emsl.pnl.gov :MYMACHINENAME