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=55252 datafilename=mo_orbital_nwchemarrows.out-970476-2020-10-12-22:37:3
argument 1 = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS
scratch_dir /home/bylaska/Projects/Work/RUNARROWS
######################### START NWCHEM INPUT DECK - NWJOB 107456 ########################
#
# NWChemJobId: 5f84208506a6958e3e9fc81c
#
# NWChem Input Generation (tnt_submit5) - The current time is Mon Oct 12 02:23:10 2020
# - adding tag homolumoresubmitjob:55252:homolumoresubmitjob osmiles:[Ir]:osmiles to input deck.
#
# - pubchem_synonyms = ['7439-88-5', 'Ir', 'Iridium', 'Iridium black', 'IRIDIUM ION', 'iridium atom', 'iridium(4+)', 'iridium ion (4+)', 'UNII-44448S9773', 'MFCD00011062', '44448S9773', 'Iridium metallicum', 'Iridium, elemental', 'Iridium, 99.9%, (trace
#
# - queue_number = 107456
# - mformula = Ir1
# - name = /srv/arrows/Projects/Work/homolumo-55252.xyz theory{dft} xc{b3lyp} basis{unknown} solvation_type{COSMO} calculation_type{cb} ^{1} basisHZ{default} mult{5} property{mo_coefficients}
# - smiles = [Ir]
# - csmiles = [Ir]
# - InChI = InChI=1S/Ir
# - InChIKey = GKOZUEZYRPOHIO-UHFFFAOYSA-N
# - pubchem_cid = 23924
# - pubchem_smiles = [Ir]
# - pubchem_iupac = iridium
# - pubchem_synonym0 = 7439-88-5
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = b3lyp
# - basis = unknown
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = b3lyp
# - basis_property = unknown
# - basisHZ_property = default
# - type = cb
# - solvation_type = COSMO
# - charge = 1
# - mult = 5
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
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# Ir
#
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#
#
title "swnc: cb theory=dft xc=b3lyp formula=Ir1 charge=1 mult=5"
#machinejob:Shirky
#vtag= homolumoresubmitjob:55252:homolumoresubmitjob osmiles:[Ir]:osmiles
echo
start dft-b3lyp-107456
memory 1900 mb
charge 1
geometry units angstroms print xyz noautosym noautoz
Ir 0.000000 0.000000 0.000000
end
basis "ao basis" cartesian print
Ir library Def2-TZVP
end
ecp
Ir library Def2-TZVP
end
dft
print "final vectors"
direct
noio
grid nodisk
mult 5
xc b3lyp
iterations 5001
end
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 2.223000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Alpha_Orbital
vectors dft-b3lyp-107456.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
40
gaussian
output homo-alpha.cube
end
task dplot
dplot
TITLE LUMO_Alpha_Orbital
vectors dft-b3lyp-107456.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
41
gaussian
output lumo-alpha.cube
end
task dplot
dplot
TITLE HOMO_Beta_Orbital
vectors dft-b3lyp-107456.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
36
gaussian
output homo-beta.cube
end
task dplot
dplot
TITLE LUMO_Beta_Orbital
vectors dft-b3lyp-107456.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
37
gaussian
output lumo-beta.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 107456 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.8
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2015
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = gorgon
program = /home/bylaska/bin/nwchem
date = Mon Oct 12 22:15:04 2020
compiled = Sun_Mar_11_16:55:22_2018
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 29635
ga revision =
input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
prefix = dft-b3lyp-107456.
data base = /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-107456.db
status = startup
nproc = 2
time left = -1s
Memory information
------------------
heap = 62259194 doubles = 475.0 Mbytes
stack = 62259199 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/Projects/Work/RUNARROWS
0 scratch = /home/bylaska/Projects/Work/RUNARROWS
NWChem Input Module
-------------------
swnc: cb theory=dft xc=b3lyp formula=Ir1 charge=1 mult=5
--------------------------------------------------------
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 Ir 77.0000 0.00000000 0.00000000 0.00000000
Atomic Mass
-----------
Ir 192.963300
Effective nuclear repulsion energy (a.u.) 0.0000000000
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
XYZ format geometry
-------------------
1
geometry
Ir 0.00000000 0.00000000 0.00000000
Basis "ao basis" -> "" (cartesian)
-----
Ir (Iridium)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.00000000E+01 0.307979
1 S 2.70000000E+01 -0.467264
1 S 1.39619739E+01 0.471610
2 S 5.39569778E+00 1.000000
3 S 1.21491287E+00 1.000000
4 S 5.58857438E-01 1.000000
5 S 1.40979743E-01 1.000000
6 S 5.00219250E-02 1.000000
7 P 1.59026641E+01 -0.162907
7 P 1.44158307E+01 0.234832
7 P 5.75976090E+00 -0.303053
7 P 1.50089131E+00 0.555130
8 P 7.23480360E-01 1.000000
9 P 3.27859803E-01 1.000000
10 P 5.60000000E-02 1.000000
11 D 8.63216925E+00 0.075000
11 D 6.58981923E+00 -0.173270
11 D 1.58083797E+00 0.550652
11 D 7.18278349E-01 0.852736
12 D 3.05718520E-01 1.000000
13 D 1.18270719E-01 1.000000
14 F 6.10080000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ir Def2-TZVP 14 46 6s4p3d1f
ECP "ecp basis" -> "" (cartesian)
-----
Ir (Iridium) Replaces 60 electrons
-------------------------------------
Channel R-exponent Exponent Coefficients
------------ ---------------------------------------------------------
1 U L Both 2.00 3.034072 21.531031
2 U-s Both 2.00 13.652203 732.269200
2 U-s Both 2.00 6.826101 26.484721
2 U-s Both 2.00 3.034072 -21.531031
3 U-p Both 2.00 10.279868 299.489474
3 U-p Both 2.00 5.139934 26.466234
3 U-p Both 2.00 3.034072 -21.531031
4 U-d Both 2.00 7.349859 124.457595
4 U-d Both 2.00 3.674929 14.035995
4 U-d Both 2.00 3.034072 -21.531031
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: cb theory=dft xc=b3lyp formula=Ir1 charge=1 mult=5
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ir Def2-TZVP 14 46 6s4p3d1f
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 17.000 2.223
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 0.00000000 0.00000000 0.00000000 2.223
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 128, 0 ) 0
number of -cosmo- surface points = 128
molecular surface = 62.100 angstrom**2
molecular volume = 46.016 angstrom**3
G(cav/disp) = 1.170 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 1
No. of electrons : 16
Alpha electrons : 10
Beta electrons : 6
Charge : 1
Spin multiplicity: 5
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 46
number of shells: 14
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.
--- ---------- --------- --------- ---------
Ir 1.35 123 7.0 590
Grid pruning is: on
Number of quadrature shells: 123
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: -115.62182963
Renormalizing density from 17.00 to 16
Non-variational initial energy
------------------------------
Total energy = -101.012718
1-e energy = -169.026570
2-e energy = 68.013852
HOMO = -0.832012
LUMO = -0.832012
Time after variat. SCF: 0.3
Time prior to 1st pass: 0.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62244186
Stack Space remaining (MW): 62.26 62258724
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -103.8963416673 -1.04D+02 1.78D-02 1.72D-01 0.8
1.29D-02 9.15D-02
d= 0,ls=0.0,diis 2 -103.9145631525 -1.82D-02 9.01D-03 1.10D-01 1.3
5.24D-03 7.18D-02
d= 0,ls=0.0,diis 3 -103.9464852527 -3.19D-02 5.54D-04 2.66D-04 1.8
2.20D-03 1.53D-04
d= 0,ls=0.0,diis 4 -103.9470061364 -5.21D-04 4.34D-04 3.52D-05 2.3
2.86D-03 4.64D-05
d= 0,ls=0.0,diis 5 -103.9473977585 -3.92D-04 5.32D-04 1.26D-05 2.8
3.37D-03 1.45D-05
Resetting Diis
d= 0,ls=0.0,diis 6 -103.9475672882 -1.70D-04 2.79D-05 4.57D-07 3.2
7.57D-05 3.78D-07
d= 0,ls=0.0,diis 7 -103.9475680133 -7.25D-07 1.10D-05 5.98D-08 3.7
5.00D-05 6.38D-08
d= 0,ls=0.0,diis 8 -103.9475683017 -2.88D-07 6.38D-06 2.83D-08 4.2
3.39D-05 3.37D-08
d= 0,ls=0.0,diis 9 -103.9475684499 -1.48D-07 1.16D-05 1.60D-08 4.7
7.27D-05 1.96D-08
d= 0,ls=0.0,diis 10 -103.9475686455 -1.96D-07 7.87D-06 2.60D-09 5.2
4.93D-05 3.20D-09
d= 0,ls=0.0,diis 11 -103.9475686842 -3.87D-08 1.55D-07 6.16D-12 5.7
5.62D-07 9.64D-12
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62243642
Stack Space remaining (MW): 62.26 62258724
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -104.0666528934 -1.19D-01 3.20D-03 1.98D-04 6.3
3.73D-04 1.56D-05
d= 0,ls=0.0,diis 2 -104.0666411393 1.18D-05 2.82D-04 1.98D-05 6.9
1.06D-04 7.38D-06
d= 0,ls=0.0,diis 3 -104.0666402797 8.60D-07 9.88D-05 8.21D-06 7.4
4.30D-05 5.79D-06
d= 0,ls=0.0,diis 4 -104.0666354687 4.81D-06 1.34D-05 2.14D-08 8.0
9.11D-06 2.73D-08
d= 0,ls=0.0,diis 5 -104.0666345795 8.89D-07 7.09D-07 2.21D-10 8.6
8.95D-06 1.44D-09
Total DFT energy = -104.066634579540
One electron energy = -170.749570706888
Coulomb energy = 80.836718148499
Exchange-Corr. energy = -10.277952971068
Nuclear repulsion energy = 0.000000000000
COSMO energy = -3.875829050083
Numeric. integr. density = 16.000000004423
Total iterative time = 8.3s
COSMO solvation results
-----------------------
gas phase energy = -103.947568684209
sol phase energy = -104.066634579540
(electrostatic) solvation energy = 0.119065895331 ( 74.71 kcal/mol)
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.875420D+00
MO Center= -5.8D-17, 2.3D-16, 4.4D-17, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 1.015548 1 Ir s 2 -0.904229 1 Ir s
1 0.321995 1 Ir s 4 0.315136 1 Ir s
Vector 2 Occ=1.000000D+00 E=-2.215322D+00
MO Center= 5.0D-17, -4.4D-16, -1.9D-15, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.493896 1 Ir pz 9 0.442759 1 Ir pz
15 0.119183 1 Ir pz 11 -0.028762 1 Ir py
8 -0.025785 1 Ir py
Vector 3 Occ=1.000000D+00 E=-2.215315D+00
MO Center= 1.2D-15, -8.8D-17, -2.6D-16, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.369288 1 Ir px 7 0.331052 1 Ir px
11 -0.328164 1 Ir py 8 -0.294190 1 Ir py
13 0.089114 1 Ir px 14 -0.079200 1 Ir py
12 -0.030219 1 Ir pz 9 -0.027090 1 Ir pz
Vector 4 Occ=1.000000D+00 E=-2.215282D+00
MO Center= 2.1D-16, 1.2D-16, -1.6D-16, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.369398 1 Ir py 8 0.331156 1 Ir py
10 0.329220 1 Ir px 7 0.295134 1 Ir px
14 0.089156 1 Ir py 13 0.079449 1 Ir px
Vector 5 Occ=1.000000D+00 E=-4.258955D-01
MO Center= 2.0D-16, 5.7D-16, -3.6D-16, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.184460 1 Ir dyz 29 0.622497 1 Ir dyz
35 0.168932 1 Ir dyz 21 0.083582 1 Ir dxz
20 -0.064538 1 Ir dxy 27 0.043926 1 Ir dxz
26 -0.033919 1 Ir dxy
Vector 6 Occ=1.000000D+00 E=-4.258867D-01
MO Center= 1.6D-16, 7.5D-16, -2.1D-16, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.177550 1 Ir dxy 26 0.618868 1 Ir dxy
32 0.167951 1 Ir dxy 22 -0.083922 1 Ir dyy
24 0.065611 1 Ir dzz 23 0.063692 1 Ir dyz
28 -0.044118 1 Ir dyy 30 0.034464 1 Ir dzz
29 0.033473 1 Ir dyz
Vector 7 Occ=1.000000D+00 E=-4.257116D-01
MO Center= 1.4D-15, -7.0D-17, 5.1D-16, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.597375 1 Ir dxx 24 -0.591264 1 Ir dzz
25 0.313936 1 Ir dxx 30 -0.310747 1 Ir dzz
31 0.084573 1 Ir dxx 36 -0.083715 1 Ir dzz
20 0.046494 1 Ir dxy
Vector 8 Occ=1.000000D+00 E=-3.979621D-01
MO Center= 8.5D-16, -2.6D-16, -1.1D-15, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.172215 1 Ir dxz 27 0.626409 1 Ir dxz
33 0.189866 1 Ir dxz 23 -0.082948 1 Ir dyz
29 -0.044327 1 Ir dyz
Vector 9 Occ=1.000000D+00 E=-3.977762D-01
MO Center= 1.6D-16, -1.4D-15, 7.0D-16, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.673576 1 Ir dyy 28 0.359980 1 Ir dyy
24 -0.339178 1 Ir dzz 19 -0.334404 1 Ir dxx
30 -0.181267 1 Ir dzz 25 -0.178716 1 Ir dxx
20 0.143667 1 Ir dxy 34 0.108445 1 Ir dyy
26 0.076784 1 Ir dxy 36 -0.054580 1 Ir dzz
Vector 10 Occ=1.000000D+00 E=-3.127740D-01
MO Center= 1.9D-15, 8.5D-17, 3.5D-15, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.668220 1 Ir s 5 -0.518638 1 Ir s
2 -0.377272 1 Ir s 6 -0.230220 1 Ir s
25 -0.128619 1 Ir dxx 28 -0.128407 1 Ir dyy
30 -0.128602 1 Ir dzz 1 0.126283 1 Ir s
31 -0.058168 1 Ir dxx 34 -0.058340 1 Ir dyy
Vector 11 Occ=0.000000D+00 E=-3.822784D-02
MO Center= 1.7D-15, 4.0D-14, -2.8D-15, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.874550 1 Ir py 14 0.522636 1 Ir py
11 -0.371749 1 Ir py 8 -0.115059 1 Ir py
43 -0.094142 1 Ir fyyy 38 -0.088376 1 Ir fxxy
45 -0.088286 1 Ir fyzz 16 0.036104 1 Ir px
Vector 12 Occ=0.000000D+00 E=-3.811677D-02
MO Center= -5.1D-15, -4.6D-15, 4.3D-14, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.873979 1 Ir pz 15 0.522500 1 Ir pz
12 -0.371614 1 Ir pz 9 -0.115009 1 Ir pz
39 -0.096754 1 Ir fxxz 46 -0.091304 1 Ir fzzz
44 -0.088247 1 Ir fyyz 16 -0.046946 1 Ir px
13 -0.028066 1 Ir px
Vector 13 Occ=0.000000D+00 E=-3.811273D-02
MO Center= -1.7D-14, -7.0D-16, 9.7D-15, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.873242 1 Ir px 13 0.522022 1 Ir px
10 -0.371283 1 Ir px 7 -0.114908 1 Ir px
42 -0.096682 1 Ir fxzz 37 -0.091203 1 Ir fxxx
40 -0.088198 1 Ir fxyy 18 0.046911 1 Ir pz
17 -0.036131 1 Ir py 15 0.028043 1 Ir pz
Vector 14 Occ=0.000000D+00 E= 6.286153D-02
MO Center= 3.1D-14, -5.2D-14, -4.2D-14, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.873488 1 Ir s 5 4.723523 1 Ir s
4 -3.547990 1 Ir s 31 -1.989374 1 Ir dxx
34 -1.988974 1 Ir dyy 36 -1.989372 1 Ir dzz
25 -1.761504 1 Ir dxx 28 -1.761696 1 Ir dyy
30 -1.761505 1 Ir dzz 3 0.826892 1 Ir s
Vector 15 Occ=0.000000D+00 E= 2.585814D-01
MO Center= 1.6D-16, 6.2D-15, 5.2D-15, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.045387 1 Ir dyz 29 -0.653503 1 Ir dyz
23 -0.493241 1 Ir dyz 33 0.151563 1 Ir dxz
32 -0.107881 1 Ir dxy 27 -0.048523 1 Ir dxz
21 -0.036547 1 Ir dxz 26 0.034468 1 Ir dxy
20 0.026015 1 Ir dxy
Vector 16 Occ=0.000000D+00 E= 2.585989D-01
MO Center= 2.6D-16, 4.0D-15, 1.1D-16, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.046284 1 Ir dxy 26 -0.653976 1 Ir dxy
20 -0.493458 1 Ir dxy 35 0.106705 1 Ir dyz
34 -0.080236 1 Ir dyy 36 0.040814 1 Ir dzz
31 0.039815 1 Ir dxx 29 -0.034102 1 Ir dyz
23 -0.025732 1 Ir dyz
Vector 17 Occ=0.000000D+00 E= 2.604365D-01
MO Center= -7.2D-15, -2.4D-17, -2.2D-15, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.028870 1 Ir dxx 36 -1.024208 1 Ir dzz
25 -0.327869 1 Ir dxx 30 0.326347 1 Ir dzz
19 -0.248344 1 Ir dxx 24 0.247210 1 Ir dzz
Vector 18 Occ=0.000000D+00 E= 2.607330D-01
MO Center= 1.2D-15, -3.6D-17, -9.9D-15, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.055529 1 Ir dxz 27 -0.682412 1 Ir dxz
21 -0.495814 1 Ir dxz 35 -0.152693 1 Ir dyz
29 0.050594 1 Ir dyz 23 0.036833 1 Ir dyz
Vector 19 Occ=0.000000D+00 E= 2.623398D-01
MO Center= -3.1D-15, -7.2D-16, -4.8D-16, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.189966 1 Ir dyy 36 -0.594550 1 Ir dzz
31 -0.586426 1 Ir dxx 28 -0.390342 1 Ir dyy
22 -0.286691 1 Ir dyy 30 0.200608 1 Ir dzz
25 0.197915 1 Ir dxx 24 0.144067 1 Ir dzz
19 0.142105 1 Ir dxx 32 0.140364 1 Ir dxy
Vector 20 Occ=0.000000D+00 E= 3.759670D-01
MO Center= -6.8D-14, 6.0D-14, -2.4D-14, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 18.386780 1 Ir s 4 -9.912416 1 Ir s
6 6.072148 1 Ir s 25 -4.655955 1 Ir dxx
28 -4.656214 1 Ir dyy 30 -4.655953 1 Ir dzz
31 -4.638611 1 Ir dxx 34 -4.637563 1 Ir dyy
36 -4.638607 1 Ir dzz 3 0.929962 1 Ir s
Vector 21 Occ=0.000000D+00 E= 4.072347D-01
MO Center= 1.4D-15, -4.4D-14, -4.4D-15, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.181071 1 Ir py 11 -1.355046 1 Ir py
17 -0.835845 1 Ir py 43 -0.771804 1 Ir fyyy
38 -0.755483 1 Ir fxxy 45 -0.755224 1 Ir fyzz
8 -0.184131 1 Ir py 13 -0.056361 1 Ir px
Vector 22 Occ=0.000000D+00 E= 4.072995D-01
MO Center= -2.6D-16, -1.8D-15, 2.4D-14, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.178437 1 Ir pz 12 -1.353930 1 Ir pz
18 -0.835246 1 Ir pz 39 -0.779149 1 Ir fxxz
46 -0.763053 1 Ir fzzz 44 -0.754487 1 Ir fyyz
9 -0.183986 1 Ir pz 13 -0.138081 1 Ir px
10 0.058819 1 Ir px 16 0.036286 1 Ir px
Vector 23 Occ=0.000000D+00 E= 4.073075D-01
MO Center= 5.7D-14, -2.3D-15, 2.5D-15, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.177959 1 Ir px 10 -1.353726 1 Ir px
16 -0.835106 1 Ir px 42 -0.778984 1 Ir fxzz
37 -0.762859 1 Ir fxxx 40 -0.754682 1 Ir fxyy
7 -0.183957 1 Ir px 15 0.138032 1 Ir pz
12 -0.058798 1 Ir pz 14 0.056530 1 Ir py
Vector 24 Occ=0.000000D+00 E= 1.024580D+00
MO Center= 1.2D-14, 6.9D-15, 1.3D-16, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 40.160550 1 Ir s 4 -20.808158 1 Ir s
25 -10.755140 1 Ir dxx 28 -10.755009 1 Ir dyy
30 -10.755151 1 Ir dzz 31 -5.970938 1 Ir dxx
34 -5.971063 1 Ir dyy 36 -5.970935 1 Ir dzz
6 5.156113 1 Ir s 3 3.757632 1 Ir s
Vector 25 Occ=0.000000D+00 E= 1.153998D+00
MO Center= 2.2D-15, -1.2D-16, -2.0D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -1.931972 1 Ir fyzz 38 1.902228 1 Ir fxxy
40 -0.272466 1 Ir fxyy 37 0.136072 1 Ir fxxx
42 -0.135921 1 Ir fxzz
Vector 26 Occ=0.000000D+00 E= 1.170525D+00
MO Center= -1.1D-15, 5.0D-16, -1.5D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.826611 1 Ir fxyz 44 -0.344876 1 Ir fyyz
39 0.234504 1 Ir fxxz 46 0.036815 1 Ir fzzz
Vector 27 Occ=0.000000D+00 E= 1.170730D+00
MO Center= 3.5D-16, 2.2D-15, -9.6D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.922391 1 Ir fyyz 39 0.978801 1 Ir fxxz
46 -0.966982 1 Ir fzzz 41 0.282202 1 Ir fxyz
45 0.026739 1 Ir fyzz
Vector 28 Occ=0.000000D+00 E= 1.170743D+00
MO Center= -9.6D-17, 1.7D-15, -4.6D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.890103 1 Ir fxyy 42 0.962633 1 Ir fxzz
37 -0.950791 1 Ir fxxx 38 0.477141 1 Ir fxxy
43 -0.136689 1 Ir fyyy 45 -0.067235 1 Ir fyzz
Vector 29 Occ=0.000000D+00 E= 1.183231D+00
MO Center= 1.7D-15, -2.1D-15, -1.7D-17, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.209743 1 Ir fxzz 40 -1.528522 1 Ir fxyy
37 -0.279699 1 Ir fxxx 39 -0.165173 1 Ir fxxz
44 0.110175 1 Ir fyyz 13 0.068809 1 Ir px
38 -0.048486 1 Ir fxxy 45 -0.046201 1 Ir fyzz
43 0.039143 1 Ir fyyy
Vector 30 Occ=0.000000D+00 E= 1.183234D+00
MO Center= 7.1D-16, 2.2D-15, -2.2D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.194782 1 Ir fxxz 44 -1.506021 1 Ir fyyz
41 -0.526265 1 Ir fxyz 46 -0.282779 1 Ir fzzz
42 0.163774 1 Ir fxzz 40 -0.110568 1 Ir fxyy
15 0.069551 1 Ir pz
Vector 31 Occ=0.000000D+00 E= 1.183313D+00
MO Center= -4.2D-15, 7.0D-16, -1.8D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.534858 1 Ir fyzz 38 1.498212 1 Ir fxxy
43 -0.958131 1 Ir fyyy 40 -0.311692 1 Ir fxyy
37 0.128380 1 Ir fxxx 14 -0.069461 1 Ir py
42 -0.050708 1 Ir fxzz
Vector 32 Occ=0.000000D+00 E= 1.273909D+00
MO Center= 6.3D-16, -4.7D-15, 6.3D-15, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 3.027605 1 Ir dyz 23 -1.989365 1 Ir dyz
35 -1.476502 1 Ir dyz 27 0.213941 1 Ir dxz
26 -0.165002 1 Ir dxy 21 -0.140579 1 Ir dxz
20 0.108419 1 Ir dxy 33 -0.104329 1 Ir dxz
32 0.080468 1 Ir dxy
Vector 33 Occ=0.000000D+00 E= 1.273922D+00
MO Center= 1.4D-15, 2.5D-15, 1.9D-15, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 3.013439 1 Ir dxy 20 -1.980065 1 Ir dxy
32 -1.469586 1 Ir dxy 28 -0.209078 1 Ir dyy
29 0.162579 1 Ir dyz 22 0.137339 1 Ir dyy
30 0.115156 1 Ir dzz 23 -0.106827 1 Ir dyz
34 0.102081 1 Ir dyy 25 0.094041 1 Ir dxx
Vector 34 Occ=0.000000D+00 E= 1.274528D+00
MO Center= -9.6D-15, 3.7D-16, 2.6D-15, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.524227 1 Ir dxx 30 -1.515688 1 Ir dzz
19 -1.001224 1 Ir dxx 24 0.995649 1 Ir dzz
31 -0.743744 1 Ir dxx 36 0.739630 1 Ir dzz
Vector 35 Occ=0.000000D+00 E= 1.290091D+00
MO Center= 6.3D-18, -4.2D-16, 6.4D-16, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.025199 1 Ir dxz 21 -2.000037 1 Ir dxz
33 -1.465764 1 Ir dxz 29 -0.214399 1 Ir dyz
23 0.141741 1 Ir dyz 35 0.103885 1 Ir dyz
Vector 36 Occ=0.000000D+00 E= 1.290616D+00
MO Center= 5.5D-15, -1.7D-15, 1.7D-15, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.739442 1 Ir dyy 22 -1.149218 1 Ir dyy
30 -0.874724 1 Ir dzz 25 -0.862481 1 Ir dxx
34 -0.842427 1 Ir dyy 24 0.578642 1 Ir dzz
19 0.570549 1 Ir dxx 36 0.424840 1 Ir dzz
31 0.418905 1 Ir dxx 26 0.360837 1 Ir dxy
Vector 37 Occ=0.000000D+00 E= 2.078855D+00
MO Center= -6.0D-16, -1.2D-15, 1.1D-15, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.359019 1 Ir py 43 -3.055755 1 Ir fyyy
38 -3.035768 1 Ir fxxy 45 -3.035445 1 Ir fyzz
11 -1.302872 1 Ir py 13 -0.896681 1 Ir px
42 0.515406 1 Ir fxzz 37 0.510311 1 Ir fxxx
40 0.503355 1 Ir fxyy 8 0.445118 1 Ir py
Vector 38 Occ=0.000000D+00 E= 2.078886D+00
MO Center= -3.1D-16, 1.3D-15, -3.3D-15, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 5.430376 1 Ir pz 39 -3.107626 1 Ir fxxz
44 -3.075502 1 Ir fyyz 46 -3.086045 1 Ir fzzz
12 -1.320235 1 Ir pz 9 0.451035 1 Ir pz
18 -0.373238 1 Ir pz 13 -0.194264 1 Ir px
42 0.111161 1 Ir fxzz 37 0.110418 1 Ir fxxx
Vector 39 Occ=0.000000D+00 E= 2.078900D+00
MO Center= -1.2D-14, 1.5D-16, -8.7D-16, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 5.355907 1 Ir px 42 -3.064611 1 Ir fxzz
37 -3.043506 1 Ir fxxx 40 -3.034401 1 Ir fxyy
10 -1.302128 1 Ir px 14 0.898261 1 Ir py
43 -0.513741 1 Ir fyyy 38 -0.506561 1 Ir fxxy
45 -0.506456 1 Ir fyzz 7 0.444851 1 Ir px
Vector 40 Occ=0.000000D+00 E= 2.712802D+00
MO Center= 3.3D-15, -3.8D-15, -5.8D-16, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 24.246591 1 Ir s 25 -7.454514 1 Ir dxx
28 -7.454462 1 Ir dyy 30 -7.454510 1 Ir dzz
3 -4.836699 1 Ir s 31 -2.851590 1 Ir dxx
34 -2.851629 1 Ir dyy 36 -2.851591 1 Ir dzz
4 -2.723844 1 Ir s 6 2.008096 1 Ir s
Vector 41 Occ=0.000000D+00 E= 1.250090D+01
MO Center= 6.9D-16, -7.5D-16, -1.1D-16, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 34.341160 1 Ir s 3 -13.742244 1 Ir s
19 -10.585055 1 Ir dxx 22 -10.585057 1 Ir dyy
24 -10.585055 1 Ir dzz 5 6.406036 1 Ir s
2 -6.032878 1 Ir s 1 2.402551 1 Ir s
25 -2.207292 1 Ir dxx 28 -2.207289 1 Ir dyy
Vector 42 Occ=0.000000D+00 E= 5.003385D+01
MO Center= -4.1D-15, -7.1D-16, 1.1D-14, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.446405 1 Ir pz 9 -2.934857 1 Ir pz
15 2.941157 1 Ir pz 39 -2.702649 1 Ir fxxz
44 -2.702719 1 Ir fyyz 46 -2.702696 1 Ir fzzz
10 -1.278448 1 Ir px 7 1.088688 1 Ir px
13 -1.091025 1 Ir px 37 1.002568 1 Ir fxxx
Vector 43 Occ=0.000000D+00 E= 5.003385D+01
MO Center= 3.6D-15, 7.4D-16, 1.4D-15, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.371960 1 Ir px 7 -2.871462 1 Ir px
13 2.877625 1 Ir px 37 -2.644317 1 Ir fxxx
40 -2.644336 1 Ir fxyy 42 -2.644271 1 Ir fxzz
12 1.296516 1 Ir pz 9 -1.104075 1 Ir pz
15 1.106445 1 Ir pz 39 -1.016720 1 Ir fxxz
Vector 44 Occ=0.000000D+00 E= 5.003406D+01
MO Center= 1.8D-15, -8.5D-15, 9.9D-17, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.605889 1 Ir py 8 -3.070669 1 Ir py
14 3.077258 1 Ir py 38 -2.827786 1 Ir fxxy
43 -2.827740 1 Ir fyyy 45 -2.827787 1 Ir fyzz
10 -0.745805 1 Ir px 7 0.635106 1 Ir px
13 -0.636470 1 Ir px 37 0.584865 1 Ir fxxx
Vector 45 Occ=0.000000D+00 E= 8.678000D+01
MO Center= -1.6D-15, 3.6D-15, 2.9D-15, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 26.728645 1 Ir s 2 -9.119935 1 Ir s
19 -8.310663 1 Ir dxx 22 -8.310663 1 Ir dyy
24 -8.310663 1 Ir dzz 3 -8.161629 1 Ir s
1 4.529097 1 Ir s 5 1.428071 1 Ir s
25 -0.555960 1 Ir dxx 28 -0.555960 1 Ir dyy
Vector 46 Occ=0.000000D+00 E= 3.798300D+02
MO Center= 2.2D-17, -3.7D-17, -4.1D-17, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 10.644194 1 Ir s 2 -4.120853 1 Ir s
19 -3.313785 1 Ir dxx 22 -3.313785 1 Ir dyy
24 -3.313785 1 Ir dzz 1 3.271311 1 Ir s
3 -3.150601 1 Ir s 5 0.467540 1 Ir s
25 -0.188246 1 Ir dxx 28 -0.188246 1 Ir dyy
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-3.788654D+00
MO Center= 3.0D-16, -4.2D-16, -4.7D-16, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 1.023955 1 Ir s 2 -0.913769 1 Ir s
1 0.325311 1 Ir s 4 0.325319 1 Ir s
Vector 2 Occ=1.000000D+00 E=-2.110332D+00
MO Center= 2.4D-16, 1.4D-16, -2.7D-17, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.434689 1 Ir py 8 0.391500 1 Ir py
10 -0.237246 1 Ir px 7 -0.213673 1 Ir px
14 0.113318 1 Ir py 13 -0.061845 1 Ir px
Vector 3 Occ=1.000000D+00 E=-2.110328D+00
MO Center= 4.3D-16, 1.0D-16, 5.5D-16, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.494799 1 Ir pz 9 0.445634 1 Ir pz
15 0.128977 1 Ir pz 10 -0.026150 1 Ir px
Vector 4 Occ=1.000000D+00 E=-2.110320D+00
MO Center= 9.2D-16, 1.7D-15, 2.6D-15, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.434241 1 Ir px 7 0.391094 1 Ir px
11 0.237800 1 Ir py 8 0.214172 1 Ir py
13 0.113194 1 Ir px 14 0.061989 1 Ir py
Vector 5 Occ=1.000000D+00 E=-3.443028D-01
MO Center= -4.8D-16, -1.5D-16, -2.9D-15, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.166292 1 Ir dxz 27 0.612177 1 Ir dxz
33 0.224197 1 Ir dxz 23 -0.082837 1 Ir dyz
29 -0.043478 1 Ir dyz
Vector 6 Occ=1.000000D+00 E=-3.441282D-01
MO Center= 7.7D-16, -9.0D-16, -2.6D-17, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.670131 1 Ir dyy 28 0.351866 1 Ir dyy
24 -0.337543 1 Ir dzz 19 -0.332614 1 Ir dxx
30 -0.177184 1 Ir dzz 25 -0.174593 1 Ir dxx
20 0.143902 1 Ir dxy 34 0.128052 1 Ir dyy
26 0.075532 1 Ir dxy 36 -0.064431 1 Ir dzz
Vector 7 Occ=0.000000D+00 E=-2.181607D-01
MO Center= 3.5D-17, -2.1D-15, -2.7D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.129327 1 Ir dyz 29 0.612263 1 Ir dyz
35 0.285962 1 Ir dyz 21 0.080320 1 Ir dxz
27 0.043548 1 Ir dxz 20 0.027230 1 Ir dxy
Vector 8 Occ=0.000000D+00 E=-2.181456D-01
MO Center= -1.0D-15, 1.2D-15, -2.9D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.122190 1 Ir dxy 26 0.608411 1 Ir dxy
32 0.284130 1 Ir dxy 22 -0.080148 1 Ir dyy
24 0.068896 1 Ir dzz 28 -0.043556 1 Ir dyy
30 0.037296 1 Ir dzz 23 -0.028512 1 Ir dyz
Vector 9 Occ=0.000000D+00 E=-2.178769D-01
MO Center= 2.5D-15, -5.2D-17, -1.8D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.569232 1 Ir dxx 24 -0.562437 1 Ir dzz
25 0.308758 1 Ir dxx 30 -0.305042 1 Ir dzz
31 0.143141 1 Ir dxx 36 -0.141382 1 Ir dzz
20 0.056535 1 Ir dxy 26 0.030638 1 Ir dxy
Vector 10 Occ=0.000000D+00 E=-2.008646D-01
MO Center= 2.2D-14, -1.1D-14, 5.0D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -0.604736 1 Ir s 3 0.568545 1 Ir s
6 -0.436383 1 Ir s 2 -0.344349 1 Ir s
4 0.137415 1 Ir s 1 0.115848 1 Ir s
25 -0.052738 1 Ir dxx 30 -0.052920 1 Ir dzz
28 -0.052512 1 Ir dyy
Vector 11 Occ=0.000000D+00 E=-1.109339D-02
MO Center= 1.1D-15, 2.6D-14, 3.5D-15, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.929780 1 Ir py 14 0.315519 1 Ir py
11 -0.279722 1 Ir py 8 -0.099914 1 Ir py
38 -0.053179 1 Ir fxxy 45 -0.053364 1 Ir fyzz
43 -0.041177 1 Ir fyyy
Vector 12 Occ=0.000000D+00 E=-1.100245D-02
MO Center= -5.5D-14, -5.6D-15, -4.2D-15, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.925059 1 Ir px 13 0.313970 1 Ir px
10 -0.278333 1 Ir px 7 -0.099415 1 Ir px
18 0.093471 1 Ir pz 40 -0.052847 1 Ir fxyy
37 -0.047188 1 Ir fxxx 42 -0.034492 1 Ir fxzz
15 0.031727 1 Ir pz 12 -0.028125 1 Ir pz
Vector 13 Occ=0.000000D+00 E=-1.097185D-02
MO Center= -7.4D-16, 2.7D-16, 3.5D-14, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.925143 1 Ir pz 15 0.314086 1 Ir pz
12 -0.278399 1 Ir pz 9 -0.099432 1 Ir pz
16 -0.093424 1 Ir px 44 -0.053096 1 Ir fyyz
46 -0.047145 1 Ir fzzz 39 -0.034486 1 Ir fxxz
13 -0.031715 1 Ir px 10 0.028113 1 Ir px
Vector 14 Occ=0.000000D+00 E= 7.253119D-02
MO Center= 4.3D-14, -1.4D-14, -2.5D-14, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.003608 1 Ir s 5 4.918097 1 Ir s
4 -3.659177 1 Ir s 31 -2.093575 1 Ir dxx
34 -2.093308 1 Ir dyy 36 -2.093693 1 Ir dzz
25 -1.825088 1 Ir dxx 28 -1.825207 1 Ir dyy
30 -1.825025 1 Ir dzz 3 0.857915 1 Ir s
Vector 15 Occ=0.000000D+00 E= 2.696307D-01
MO Center= -1.8D-15, 1.2D-16, 5.5D-16, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.070127 1 Ir dxz 27 -0.728524 1 Ir dxz
21 -0.490701 1 Ir dxz 35 -0.147036 1 Ir dyz
29 0.051741 1 Ir dyz 23 0.034853 1 Ir dyz
Vector 16 Occ=0.000000D+00 E= 2.712251D-01
MO Center= -3.5D-16, -3.2D-16, 8.4D-16, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.189107 1 Ir dyy 36 -0.593149 1 Ir dzz
31 -0.588462 1 Ir dxx 28 -0.414362 1 Ir dyy
32 0.284231 1 Ir dxy 22 -0.281513 1 Ir dyy
30 0.211393 1 Ir dzz 25 0.209868 1 Ir dxx
24 0.141057 1 Ir dzz 19 0.140003 1 Ir dxx
Vector 17 Occ=0.000000D+00 E= 2.868045D-01
MO Center= 6.8D-17, 2.3D-15, -1.5D-15, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.067000 1 Ir dyz 29 -0.770708 1 Ir dyz
23 -0.516789 1 Ir dyz 33 0.147314 1 Ir dxz
32 0.127167 1 Ir dxy 27 -0.054932 1 Ir dxz
26 -0.047429 1 Ir dxy 21 -0.036831 1 Ir dxz
20 -0.031800 1 Ir dxy
Vector 18 Occ=0.000000D+00 E= 2.868671D-01
MO Center= -1.7D-15, 3.3D-15, -2.3D-16, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.052892 1 Ir dxy 26 -0.765507 1 Ir dxy
20 -0.513294 1 Ir dxy 34 -0.163684 1 Ir dyy
35 -0.130763 1 Ir dyz 36 0.083773 1 Ir dzz
31 0.078583 1 Ir dxx 28 0.059762 1 Ir dyy
29 0.048747 1 Ir dyz 22 0.040644 1 Ir dyy
Vector 19 Occ=0.000000D+00 E= 2.886340D-01
MO Center= -1.1D-15, -1.9D-18, 1.7D-15, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.040350 1 Ir dxx 36 -1.035637 1 Ir dzz
25 -0.385879 1 Ir dxx 30 0.386328 1 Ir dzz
19 -0.259966 1 Ir dxx 24 0.259061 1 Ir dzz
Vector 20 Occ=0.000000D+00 E= 3.949100D-01
MO Center= -8.9D-15, -5.1D-15, -3.8D-14, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 19.241569 1 Ir s 4 -10.371401 1 Ir s
6 6.046310 1 Ir s 25 -4.851805 1 Ir dxx
28 -4.851999 1 Ir dyy 30 -4.851724 1 Ir dzz
31 -4.716484 1 Ir dxx 34 -4.715747 1 Ir dyy
36 -4.716764 1 Ir dzz 3 1.008600 1 Ir s
Vector 21 Occ=0.000000D+00 E= 4.540548D-01
MO Center= 5.7D-17, 4.6D-15, -1.8D-17, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.209118 1 Ir py 11 -1.363113 1 Ir py
38 -0.808604 1 Ir fxxy 45 -0.809073 1 Ir fyzz
43 -0.779512 1 Ir fyyy 17 -0.762140 1 Ir py
13 -0.664484 1 Ir px 10 0.282246 1 Ir px
8 -0.180639 1 Ir py 40 0.174210 1 Ir fxyy
Vector 22 Occ=0.000000D+00 E= 4.541228D-01
MO Center= 6.6D-15, 1.5D-17, -9.7D-16, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.191550 1 Ir px 10 -1.355656 1 Ir px
40 -0.803379 1 Ir fxyy 37 -0.790582 1 Ir fxxx
16 -0.758005 1 Ir px 42 -0.759341 1 Ir fxzz
14 0.664340 1 Ir py 15 0.336537 1 Ir pz
11 -0.282191 1 Ir py 7 -0.179655 1 Ir px
Vector 23 Occ=0.000000D+00 E= 4.541374D-01
MO Center= -1.4D-15, -4.9D-16, 2.7D-14, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.259740 1 Ir pz 12 -1.384623 1 Ir pz
44 -0.822424 1 Ir fyyz 46 -0.807068 1 Ir fzzz
18 -0.774234 1 Ir pz 39 -0.774836 1 Ir fxxz
13 -0.336289 1 Ir px 9 -0.183496 1 Ir pz
10 0.142844 1 Ir px 40 0.084775 1 Ir fxyy
Vector 24 Occ=0.000000D+00 E= 1.049047D+00
MO Center= -3.7D-15, -2.6D-15, -7.4D-15, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 39.986321 1 Ir s 4 -20.581251 1 Ir s
25 -10.737939 1 Ir dxx 28 -10.737864 1 Ir dyy
30 -10.738028 1 Ir dzz 31 -5.900036 1 Ir dxx
34 -5.900129 1 Ir dyy 36 -5.900004 1 Ir dzz
6 5.063755 1 Ir s 3 3.679556 1 Ir s
Vector 25 Occ=0.000000D+00 E= 1.254656D+00
MO Center= 2.6D-15, -1.5D-15, -9.8D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.269846 1 Ir fxxz 44 -1.443411 1 Ir fyyz
41 -0.536699 1 Ir fxyz 46 -0.203997 1 Ir fzzz
15 -0.101167 1 Ir pz 12 0.029479 1 Ir pz
42 -0.028901 1 Ir fxzz
Vector 26 Occ=0.000000D+00 E= 1.254658D+00
MO Center= 7.2D-16, 9.1D-16, -3.9D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.184149 1 Ir fxzz 40 -1.497750 1 Ir fxyy
45 0.338924 1 Ir fyzz 38 0.327738 1 Ir fxxy
43 -0.251177 1 Ir fyyy 37 -0.163411 1 Ir fxxx
13 -0.092526 1 Ir px 14 0.040889 1 Ir py
41 -0.033042 1 Ir fxyz 10 0.026957 1 Ir px
Vector 27 Occ=0.000000D+00 E= 1.254729D+00
MO Center= -1.9D-16, -2.0D-15, 1.5D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.422256 1 Ir fyzz 38 1.386485 1 Ir fxxy
43 -1.001610 1 Ir fyyy 42 -0.676805 1 Ir fxzz
37 0.167735 1 Ir fxxx 14 0.092229 1 Ir py
40 0.086653 1 Ir fxyy 13 0.041055 1 Ir px
39 -0.037052 1 Ir fxxz 11 -0.026796 1 Ir py
Vector 28 Occ=0.000000D+00 E= 1.269025D+00
MO Center= -3.0D-15, -2.9D-15, -7.3D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.834976 1 Ir fxyz 39 0.297252 1 Ir fxxz
44 -0.237699 1 Ir fyyz
Vector 29 Occ=0.000000D+00 E= 1.269239D+00
MO Center= 7.1D-16, 4.7D-16, -3.1D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.883616 1 Ir fxyy 42 0.970289 1 Ir fxzz
37 -0.951013 1 Ir fxxx 38 0.478481 1 Ir fxxy
43 -0.135780 1 Ir fyyy 45 -0.071115 1 Ir fyzz
44 -0.061712 1 Ir fyyz 39 -0.033425 1 Ir fxxz
46 0.031703 1 Ir fzzz
Vector 30 Occ=0.000000D+00 E= 1.269241D+00
MO Center= 2.2D-15, 2.5D-15, -7.6D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.931308 1 Ir fyyz 39 0.973768 1 Ir fxxz
46 -0.968037 1 Ir fzzz 40 0.059162 1 Ir fxyy
41 0.058588 1 Ir fxyz 42 0.035100 1 Ir fxzz
37 -0.031412 1 Ir fxxx
Vector 31 Occ=0.000000D+00 E= 1.295868D+00
MO Center= 1.7D-16, -4.0D-16, 6.0D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -1.931446 1 Ir fyzz 38 1.902138 1 Ir fxxy
40 -0.273397 1 Ir fxyy 42 -0.138880 1 Ir fxzz
37 0.137358 1 Ir fxxx
Vector 32 Occ=0.000000D+00 E= 1.322582D+00
MO Center= -5.7D-15, 3.8D-15, 8.5D-15, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.017326 1 Ir dxz 21 -2.004736 1 Ir dxz
33 -1.440910 1 Ir dxz 29 -0.214698 1 Ir dyz
23 0.142647 1 Ir dyz 35 0.102529 1 Ir dyz
Vector 33 Occ=0.000000D+00 E= 1.323084D+00
MO Center= -2.0D-15, 1.4D-15, 6.7D-16, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.733385 1 Ir dyy 22 -1.150973 1 Ir dyy
30 -0.871505 1 Ir dzz 25 -0.859972 1 Ir dxx
34 -0.827514 1 Ir dyy 24 0.579301 1 Ir dzz
19 0.571660 1 Ir dxx 36 0.417078 1 Ir dzz
31 0.411550 1 Ir dxx 26 0.380389 1 Ir dxy
Vector 34 Occ=0.000000D+00 E= 1.346420D+00
MO Center= 3.3D-15, -1.0D-15, 1.4D-15, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.992875 1 Ir dyz 23 -2.009750 1 Ir dyz
35 -1.421988 1 Ir dyz 26 0.279002 1 Ir dxy
27 0.214043 1 Ir dxz 20 -0.187356 1 Ir dxy
21 -0.143732 1 Ir dxz 32 -0.132559 1 Ir dxy
33 -0.101697 1 Ir dxz 28 -0.032572 1 Ir dyy
Vector 35 Occ=0.000000D+00 E= 1.346434D+00
MO Center= -8.9D-16, -2.4D-17, 5.3D-16, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.973958 1 Ir dxy 20 -1.997056 1 Ir dxy
32 -1.413002 1 Ir dxy 29 -0.283909 1 Ir dyz
28 -0.216665 1 Ir dyy 23 0.190646 1 Ir dyz
30 0.176254 1 Ir dzz 22 0.145165 1 Ir dyy
35 0.134894 1 Ir dyz 24 -0.118563 1 Ir dzz
Vector 36 Occ=0.000000D+00 E= 1.347023D+00
MO Center= -2.8D-15, 3.4D-16, 1.1D-15, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.514214 1 Ir dxx 30 -1.497029 1 Ir dzz
19 -1.016310 1 Ir dxx 24 1.005211 1 Ir dzz
31 -0.719458 1 Ir dxx 36 0.712037 1 Ir dzz
26 0.134393 1 Ir dxy 20 -0.090239 1 Ir dxy
32 -0.063856 1 Ir dxy
Vector 37 Occ=0.000000D+00 E= 2.137462D+00
MO Center= -3.8D-16, 3.2D-15, 2.1D-16, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.355606 1 Ir py 38 -3.074459 1 Ir fxxy
45 -3.074832 1 Ir fyzz 43 -3.049816 1 Ir fyyy
11 -1.294934 1 Ir py 13 -0.633321 1 Ir px
8 0.447970 1 Ir py 40 0.369078 1 Ir fxyy
17 -0.363467 1 Ir py 37 0.361243 1 Ir fxxx
Vector 38 Occ=0.000000D+00 E= 2.137505D+00
MO Center= 8.2D-15, 9.8D-16, 4.8D-16, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 5.293366 1 Ir px 37 -3.026964 1 Ir fxxx
40 -3.038361 1 Ir fxyy 42 -3.001639 1 Ir fxzz
10 -1.279894 1 Ir px 15 0.816334 1 Ir pz
14 0.632012 1 Ir py 44 -0.468654 1 Ir fyyz
46 -0.466772 1 Ir fzzz 39 -0.462944 1 Ir fxxz
Vector 39 Occ=0.000000D+00 E= 2.137511D+00
MO Center= -2.5D-15, -3.5D-16, 1.4D-14, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 5.330842 1 Ir pz 44 -3.060922 1 Ir fyyz
46 -3.048138 1 Ir fzzz 39 -3.022563 1 Ir fxxz
12 -1.288961 1 Ir pz 13 -0.815307 1 Ir px
37 0.466196 1 Ir fxxx 40 0.468065 1 Ir fxyy
42 0.462328 1 Ir fxzz 9 0.445889 1 Ir pz
Vector 40 Occ=0.000000D+00 E= 2.769387D+00
MO Center= 2.7D-16, -4.4D-16, -5.4D-15, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 23.829723 1 Ir s 25 -7.340053 1 Ir dxx
28 -7.340000 1 Ir dyy 30 -7.340058 1 Ir dzz
3 -4.878019 1 Ir s 31 -2.796714 1 Ir dxx
34 -2.796749 1 Ir dyy 36 -2.796713 1 Ir dzz
4 -2.508259 1 Ir s 6 1.966475 1 Ir s
Vector 41 Occ=0.000000D+00 E= 1.255529D+01
MO Center= 5.2D-16, 3.0D-16, -7.0D-17, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 34.340884 1 Ir s 3 -13.743608 1 Ir s
19 -10.583454 1 Ir dxx 22 -10.583455 1 Ir dyy
24 -10.583453 1 Ir dzz 5 6.395650 1 Ir s
2 -6.029399 1 Ir s 1 2.401063 1 Ir s
25 -2.204138 1 Ir dxx 28 -2.204137 1 Ir dyy
Vector 42 Occ=0.000000D+00 E= 4.992764D+01
MO Center= -1.8D-17, -1.5D-18, 1.7D-16, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.662036 1 Ir pz 9 -3.118336 1 Ir pz
15 3.123174 1 Ir pz 39 -2.870559 1 Ir fxxz
44 -2.870524 1 Ir fyyz 46 -2.870536 1 Ir fzzz
10 -0.390775 1 Ir px 7 0.332757 1 Ir px
13 -0.333273 1 Ir px 37 0.306314 1 Ir fxxx
Vector 43 Occ=0.000000D+00 E= 4.992765D+01
MO Center= 1.3D-16, 1.9D-17, 1.2D-17, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.638283 1 Ir px 7 -3.098109 1 Ir px
13 3.102915 1 Ir px 37 -2.851916 1 Ir fxxx
40 -2.851905 1 Ir fxyy 42 -2.851939 1 Ir fxzz
11 0.417298 1 Ir py 12 0.390233 1 Ir pz
8 -0.355342 1 Ir py 14 0.355893 1 Ir py
Vector 44 Occ=0.000000D+00 E= 4.992785D+01
MO Center= 4.4D-17, -2.0D-16, -1.4D-18, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.659109 1 Ir py 8 -3.115843 1 Ir py
14 3.120676 1 Ir py 38 -2.868229 1 Ir fxxy
43 -2.868252 1 Ir fyyy 45 -2.868229 1 Ir fyzz
10 -0.416790 1 Ir px 7 0.354910 1 Ir px
13 -0.355461 1 Ir px 37 0.326708 1 Ir fxxx
Vector 45 Occ=0.000000D+00 E= 8.668445D+01
MO Center= 9.1D-17, -1.6D-16, -3.1D-18, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 26.732229 1 Ir s 2 -9.119836 1 Ir s
19 -8.311745 1 Ir dxx 22 -8.311745 1 Ir dyy
24 -8.311745 1 Ir dzz 3 -8.163107 1 Ir s
1 4.528432 1 Ir s 5 1.428352 1 Ir s
25 -0.556057 1 Ir dxx 28 -0.556057 1 Ir dyy
Vector 46 Occ=0.000000D+00 E= 3.793939D+02
MO Center= -2.2D-18, 1.8D-18, -8.0D-19, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 10.654073 1 Ir s 2 -4.124240 1 Ir s
19 -3.316853 1 Ir dxx 22 -3.316853 1 Ir dyy
24 -3.316853 1 Ir dzz 1 3.273000 1 Ir s
3 -3.153625 1 Ir s 5 0.468049 1 Ir s
25 -0.188446 1 Ir dxx 28 -0.188446 1 Ir dyy
Final MO vectors
----------------
global array: alpha evecs[1:46,1:46], handle: -995
1 2 3 4 5 6
----------- ----------- ----------- ----------- ----------- -----------
1 0.32200 0.00000 -0.00000 0.00000 0.00000 0.00001
2 -0.90423 -0.00000 0.00000 -0.00000 -0.00000 -0.00003
3 1.01555 0.00000 0.00000 -0.00000 0.00000 0.00006
4 0.31514 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002
5 -0.00210 0.00000 0.00000 0.00000 -0.00000 -0.00002
6 0.00163 0.00000 0.00000 0.00000 -0.00000 -0.00001
7 0.00000 0.01332 0.33105 0.29513 -0.00000 0.00000
8 0.00000 -0.02578 -0.29419 0.33116 0.00000 -0.00000
9 0.00000 0.44276 -0.02709 0.01041 -0.00000 -0.00000
10 -0.00000 0.01486 0.36929 0.32922 -0.00000 0.00000
11 -0.00000 -0.02876 -0.32816 0.36940 0.00000 -0.00000
12 -0.00000 0.49390 -0.03022 0.01161 0.00000 0.00000
13 -0.00000 0.00358 0.08911 0.07945 -0.00000 -0.00000
14 -0.00000 -0.00694 -0.07920 0.08916 -0.00000 0.00000
15 -0.00000 0.11918 -0.00729 0.00280 -0.00000 -0.00000
16 -0.00000 0.00003 0.00064 0.00057 -0.00000 0.00000
17 0.00000 -0.00005 -0.00057 0.00064 0.00000 -0.00000
18 -0.00000 0.00085 -0.00005 0.00002 0.00000 0.00000
19 0.01394 0.00000 0.00000 -0.00000 0.00228 0.01832
20 -0.00001 -0.00000 0.00000 0.00000 -0.06454 1.17755
21 -0.00000 0.00000 0.00000 0.00000 0.08358 0.00898
22 0.01394 0.00000 0.00000 -0.00000 -0.00007 -0.08392
23 -0.00000 -0.00000 0.00000 0.00000 1.18446 0.06369
24 0.01395 -0.00000 0.00000 -0.00000 -0.00221 0.06561
25 0.00404 -0.00000 -0.00000 -0.00000 0.00120 0.00961
26 0.00000 0.00000 -0.00000 -0.00000 -0.03392 0.61887
27 -0.00000 -0.00000 0.00000 -0.00000 0.04393 0.00472
28 0.00404 -0.00000 -0.00000 -0.00000 -0.00004 -0.04412
29 0.00000 0.00000 -0.00000 -0.00000 0.62250 0.03347
30 0.00404 -0.00000 -0.00000 -0.00000 -0.00116 0.03446
31 -0.00076 -0.00000 -0.00000 -0.00000 0.00032 0.00259
32 -0.00000 -0.00000 0.00000 0.00000 -0.00920 0.16795
33 0.00000 0.00000 -0.00000 0.00000 0.01193 0.00128
34 -0.00076 -0.00000 -0.00000 -0.00000 -0.00001 -0.01189
35 -0.00000 -0.00000 0.00000 0.00000 0.16893 0.00908
36 -0.00076 -0.00000 -0.00000 -0.00000 -0.00031 0.00928
37 0.00000 0.00002 0.00067 0.00106 -0.00000 0.00000
38 0.00000 -0.00026 -0.00315 0.00509 0.00000 -0.00000
39 0.00000 -0.00861 0.00051 -0.00014 0.00000 0.00000
40 0.00000 0.00028 0.00580 0.00236 0.00000 -0.00000
41 0.00000 0.00209 -0.00002 0.00010 0.00000 -0.00000
42 0.00000 -0.00033 -0.00712 -0.00495 0.00000 0.00000
43 0.00000 0.00016 0.00193 -0.00322 0.00000 -0.00000
44 0.00000 0.00604 -0.00031 0.00005 0.00000 0.00000
45 0.00000 -0.00026 -0.00323 0.00522 -0.00000 -0.00000
46 0.00000 0.00116 -0.00009 0.00004 0.00000 0.00000
7 8 9 10 11 12
----------- ----------- ----------- ----------- ----------- -----------
1 0.00001 0.00000 -0.00003 0.12628 0.00000 0.00000
2 -0.00002 -0.00000 0.00008 -0.37727 -0.00000 -0.00000
3 0.00004 0.00000 -0.00012 0.66822 0.00000 0.00000
4 -0.00001 -0.00000 -0.00008 -0.01702 -0.00000 -0.00000
5 -0.00001 -0.00000 0.00023 -0.51864 0.00000 0.00000
6 -0.00000 -0.00000 0.00005 -0.23022 0.00000 0.00000
7 -0.00000 0.00000 0.00000 0.00000 -0.00475 0.00618
8 0.00000 -0.00000 0.00000 -0.00000 -0.11506 -0.00001
9 -0.00000 -0.00000 -0.00000 0.00000 -0.00024 -0.11501
10 -0.00000 0.00000 -0.00000 -0.00000 -0.01533 0.01996
11 0.00000 -0.00000 -0.00000 -0.00000 -0.37175 -0.00005
12 -0.00000 0.00000 0.00000 -0.00000 -0.00078 -0.37161
13 0.00000 -0.00000 0.00000 0.00000 0.02154 -0.02807
14 -0.00000 0.00000 -0.00000 0.00000 0.52264 0.00007
15 -0.00000 -0.00000 -0.00000 0.00000 0.00109 0.52250
16 0.00000 -0.00000 -0.00000 -0.00000 0.03610 -0.04695
17 -0.00000 0.00000 -0.00000 -0.00000 0.87455 0.00011
18 -0.00000 0.00000 -0.00000 -0.00000 0.00183 0.87398
19 0.59737 -0.00127 -0.33440 0.02632 0.00000 0.00000
20 0.04649 -0.00426 0.14367 -0.00004 -0.00000 0.00000
21 0.00145 1.17222 -0.00087 -0.00001 0.00000 -0.00000
22 -0.00611 0.00114 0.67358 0.02668 0.00000 0.00000
23 -0.00207 -0.08295 0.00800 -0.00000 0.00000 0.00000
24 -0.59126 0.00013 -0.33918 0.02638 0.00000 0.00000
25 0.31394 -0.00068 -0.17872 -0.12862 -0.00000 -0.00000
26 0.02444 -0.00228 0.07678 0.00000 -0.00000 -0.00000
27 0.00076 0.62641 -0.00046 -0.00000 0.00000 0.00000
28 -0.00322 0.00061 0.35998 -0.12841 -0.00000 -0.00000
29 -0.00109 -0.04433 0.00427 0.00000 0.00000 0.00000
30 -0.31075 0.00007 -0.18127 -0.12860 -0.00000 -0.00000
31 0.08457 -0.00020 -0.05381 -0.05817 -0.00000 -0.00000
32 0.00664 -0.00069 0.02330 -0.00004 0.00000 -0.00000
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----------- ----------- ----------- -----------
1 0.00000 -0.00000 4.52843 3.27300
2 -0.00000 0.00000 -9.11984 -4.12424
3 -0.00000 0.00000 -8.16311 -3.15362
4 0.00000 -0.00000 26.73223 10.65407
5 0.00000 0.00000 1.42835 0.46805
6 -0.00000 0.00000 0.04222 0.00922
7 -3.09811 0.35491 0.00000 -0.00000
8 -0.35534 -3.11584 -0.00000 0.00000
9 -0.33230 0.02299 -0.00000 0.00000
10 3.63828 -0.41679 -0.00000 -0.00000
11 0.41730 3.65911 0.00000 -0.00000
12 0.39023 -0.02700 0.00000 -0.00000
13 3.10292 -0.35546 -0.00000 -0.00000
14 0.35589 3.12068 0.00000 -0.00000
15 0.33281 -0.02303 -0.00000 -0.00000
16 -0.14629 0.01676 0.00000 0.00000
17 -0.01678 -0.14713 -0.00000 0.00000
18 -0.01569 0.00109 0.00000 0.00000
19 -0.00000 0.00000 -8.31174 -3.31685
20 -0.00000 -0.00000 0.00000 -0.00000
21 -0.00000 0.00000 -0.00000 0.00000
22 -0.00000 0.00000 -8.31174 -3.31685
23 0.00000 -0.00000 0.00000 -0.00000
24 -0.00000 0.00000 -8.31174 -3.31685
25 -0.00000 -0.00000 -0.55606 -0.18845
26 0.00000 -0.00000 -0.00000 -0.00000
27 0.00000 -0.00000 0.00000 0.00000
28 -0.00000 -0.00000 -0.55606 -0.18845
29 -0.00000 -0.00000 -0.00000 -0.00000
30 -0.00000 -0.00000 -0.55606 -0.18845
31 0.00000 -0.00000 -0.11943 -0.03635
32 0.00000 0.00000 -0.00000 0.00000
33 -0.00000 -0.00000 -0.00000 -0.00000
34 -0.00000 -0.00000 -0.11943 -0.03635
35 0.00000 -0.00000 0.00000 0.00000
36 -0.00000 -0.00000 -0.11943 -0.03635
37 -2.85192 0.32671 0.00000 0.00000
38 -0.32710 -2.86823 -0.00000 0.00000
39 -0.30589 0.02117 0.00000 0.00000
40 -2.85190 0.32670 0.00000 0.00000
41 0.00000 -0.00000 -0.00000 -0.00000
42 -2.85194 0.32671 0.00000 0.00000
43 -0.32711 -2.86825 -0.00000 0.00000
44 -0.30589 0.02117 0.00000 0.00000
45 -0.32710 -2.86823 -0.00000 0.00000
46 -0.30589 0.02117 0.00000 0.00000
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 3 2 4 7 8 9 5 6 10
overlap 1.000 0.994 0.937 0.942 0.995 0.995 0.998 1.000 1.000 0.995
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 13 12 14 17 18 19 15 16 20
overlap 0.996 0.996 0.995 0.996 0.991 0.989 0.998 1.000 0.997 0.998
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 23 22 24 31 28 30 29 26 25
overlap 0.980 0.996 0.978 0.999 1.000 0.998 0.998 0.999 0.959 0.996
alpha 31 32 33 34 35 36 37 38 39 40
beta 27 34 35 36 32 33 37 39 38 40
overlap 0.962 0.989 0.988 0.999 1.000 1.000 0.999 0.993 0.992 1.000
alpha 41 42 43 44 45 46
beta 41 42 43 44 45 46
overlap 1.000 0.968 0.964 0.996 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 6.0010 (Exact = 6.0000)
Task times cpu: 8.6s wall: 8.6s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-107456.movecs
Output is written to : homo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 40 is plotted
max element 0.23693182379387551
Task times cpu: 1.1s wall: 1.1s
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-107456.movecs
Output is written to : lumo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 41 is plotted
max element 0.68388467967943956
Task times cpu: 1.1s wall: 1.1s
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-107456.movecs
Output is written to : homo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 36 is plotted
max element 0.30847685965716581
Task times cpu: 1.1s wall: 1.1s
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-107456.movecs
Output is written to : lumo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 37 is plotted
max element 0.35521960394955121
Task times cpu: 1.1s 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: 595 595 1.25e+04 2364 1054 0 0 4058
number of processes/call 1.03e+00 1.14e+00 1.08e+00 0.00e+00 0.00e+00
bytes total: 3.45e+07 8.80e+06 1.78e+07 0.00e+00 0.00e+00 3.25e+04
bytes remote: 7.66e+05 3.80e+05 6.67e+05 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 1100328 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 42 51
current total bytes 0 0
maximum total bytes 289064 29299672
maximum total K-bytes 290 29300
maximum total M-bytes 1 30
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
AUTHORS
-------
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa,
Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov,
T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin,
P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari,
M. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein,
D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis,
A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 13.2s wall: 13.3s
# MYMACHINENAME: Eric Bylaska - gorgon.emsl.pnl.gov :MYMACHINENAME