Results from an EMSL Arrows Calculation
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##################### start nwoutput #######################
nwout file for Id=54260
bylaska@archive.emsl.pnl.gov:chemdb2/38/97/tifany-105147.out00-547101-2020-6-24-19:47:4
argument 1 = /people/bylaska/Work/SNWC/tifany-105147-perm/tifany-105147.nw
============================== echo of input deck ==============================
permanent_dir /people/bylaska/Work/SNWC/tifany-105147-perm
scratch_dir /people/bylaska/Work/SNWC/tifany-105147-perm
######################### START NWCHEM INPUT DECK - NWJOB 294515 ########################
#
# queue_nwchem_JobId: 5ef3a8fe49db98283be6a95b
# queue_nwchem_restart_count: 0
#
#nwchem_input tifany-105147.nw
#nwchem_output tifany-105147.out00
#nwchem_done tifany-105147.done
#
#mformula_off
#
#transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr *.dat *.meta_gaussians *.cube
#
#permdir tifany-105147-perm
#deletescratch yes
#queuesave no
#
#machine econstance
#cputime 23:00:00
#ncpus 48
#queue regular
#account mq_bylaska
#
######################### START NWCHEM INPUT DECK - NWJOB 105147 ########################
#
# NWChemJobId: 5eeec4b749db98fa4ea718e1
#
# NWChem Input Generation (tnt_submit5) - The current time is Sat Jun 20 19:23:44 2020
# - adding tag osmiles:[Ag+][O]:osmiles to input deck.
#
# - pubchem_synonyms = ['Silver(1+), hydroxy-', 'CTK1I9789']
#
# - queue_number = 105147
# - mformula = Ag1O1
# - name = [Ag+][O]
# - smiles = [Ag+][O]
# - csmiles = [O][Ag+]
# - InChI = InChI=1S/Ag.O/q+1;
# - InChIKey = SBGJVZHTWCTWBJ-UHFFFAOYSA-N
# - pubchem_cid = 71374039
# - pubchem_smiles = O.[Ag+]
# - pubchem_iupac = silver;hydrate
# - pubchem_synonym0 = Silver(1+), hydroxy-
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = b3lyp
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = b3lyp
# - basis_property = default
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - charge = 1
# - mult = 1
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - =
# - 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
#
#
#
#
#
#
#
# O. ________________________ Ag
#
#
#
#
#
title "swnc: ovcb theory=dft xc=b3lyp formula=Ag1O1 charge=1 mult=1"
#
#vtag= osmiles:[Ag+][O]:osmiles
echo
start dft-b3lyp-105147
memory 1900 mb
charge 1
geometry units angstroms print xyz noautosym
Ag 1.13615 0.02163 0.06197
O 3.12474 0.02163 0.06197
end
basis "ao basis" cartesian print
Ag library Def2-TZVP
O library "6-311++G(2d,2p)"
end
ecp
Ag library Def2-TZVP
end
dft
direct
noio
grid nodisk
mult 1
xc b3lyp
iterations 5001
end
driver; default; maxiter 50; clear; end
task dft optimize ignore
task dft freq numerical
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 2.223000 1.576000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-b3lyp-105147.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
27
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-b3lyp-105147.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
28
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 105147 ########################
# queue_name: nwchem :queue_name
# label:tifany-105147.nw curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/ForTifany/tifany-105147 :label
# ARROWS_PASSWORD:05291999:ARROWS_PASSWORD
#submit_machine:we34304:submit_machine submit_dir:/Users/bylaska/Projects/Tratnyek/ForTifany/tifany-105147:submit_dir
######################### END NWCHEM INPUT DECK - NWJOB 294515 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.0.0
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2020
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = node087.local
program = /scratch/nwchem
date = Wed Jun 24 15:58:30 2020
compiled = Mon_Jun_22_12:12:06_2020
source = /people/bylaska/nwchem-releases/nwchem
nwchem branch = 7.0.0
nwchem revision = nwchem_on_git-1792-gb3f97f67f
ga revision = 5.7.1
use scalapack = F
input = /people/bylaska/Work/SNWC/tifany-105147-perm/tifany-105147.nw
prefix = dft-b3lyp-105147.
data base = /people/bylaska/Work/SNWC/tifany-105147-perm/dft-b3lyp-105147.db
status = startup
nproc = 48
time left = -1s
Memory information
------------------
heap = 62259196 doubles = 475.0 Mbytes
stack = 62259201 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036797 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /people/bylaska/Work/SNWC/tifany-105147-perm
0 scratch = /people/bylaska/Work/SNWC/tifany-105147-perm
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=b3lyp formula=Ag1O1 charge=1 mult=1
------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Ag 47.0000 -0.28924945 0.00000000 -0.00000000
2 O 8.0000 1.69934055 0.00000000 -0.00000000
Atomic Mass
-----------
Ag 106.905090
O 15.994910
Effective nuclear repulsion energy (a.u.) 100.0561431084
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 -0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.98859
XYZ format geometry
-------------------
2
geometry
Ag -0.28924945 0.00000000 -0.00000000
O 1.69934055 0.00000000 -0.00000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 O | 1 Ag | 3.75789 | 1.98859
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
Basis "ao basis" -> "" (cartesian)
-----
Ag (Silver)
-----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.90000000E+01 -0.166001
1 S 1.54281999E+01 0.356651
2 S 6.05535073E+00 1.000000
3 S 1.41623689E+00 1.000000
4 S 6.17586359E-01 1.000000
5 S 1.04741974E-01 1.000000
6 S 3.76851063E-02 1.000000
7 P 1.31881802E+01 0.066929
7 P 7.79527891E+00 -0.247352
7 P 2.03515719E+00 0.491543
7 P 9.80939148E-01 0.497416
8 P 4.44511800E-01 1.000000
9 P 1.30000000E-01 1.000000
10 P 4.12000000E-02 1.000000
11 D 2.57843974E+01 0.003565
11 D 1.13966368E+01 -0.012984
11 D 2.73455814E+00 0.241088
11 D 1.18735836E+00 0.424123
12 D 4.73169106E-01 1.000000
13 D 1.67460180E-01 1.000000
14 F 1.39711000E+00 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
---------------- ------------------------------ ------ ---------------------
Ag Def2-TZVP 14 46 6s4p3d1f
O 6-311++G(2d,2p) 11 29 5s4p2d
ECP "ecp basis" -> "" (cartesian)
-----
Ag (Silver) Replaces 28 electrons
------------------------------------
Channel R-exponent Exponent Coefficients
------------ ---------------------------------------------------------
1 U L Both 2.00 14.220000 -33.689920
1 U L Both 2.00 7.110000 -5.531120
2 U-s Both 2.00 13.130000 255.139365
2 U-s Both 2.00 6.510000 36.866122
2 U-s Both 2.00 14.220000 33.689920
2 U-s Both 2.00 7.110000 5.531120
3 U-p Both 2.00 11.740000 182.181869
3 U-p Both 2.00 6.200000 30.357751
3 U-p Both 2.00 14.220000 33.689920
3 U-p Both 2.00 7.110000 5.531120
4 U-d Both 2.00 10.210000 73.719261
4 U-d Both 2.00 4.380000 12.502117
4 U-d Both 2.00 14.220000 33.689920
4 U-d Both 2.00 7.110000 5.531120
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=b3lyp formula=Ag1O1 charge=1 mult=1
no constraints, skipping 0.000000000000000E+000
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 5.0D-06
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix = autoz
-------------------
Energy Minimization
-------------------
Names of Z-matrix variables
1
Variables with the same non-blank name are constrained to be equal
Using diagonal initial Hessian
Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
--------
Step 0
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Ag 47.0000 -0.28924945 0.00000000 -0.00000000
2 O 8.0000 1.69934055 0.00000000 -0.00000000
Atomic Mass
-----------
Ag 106.905090
O 15.994910
Effective nuclear repulsion energy (a.u.) 100.0561431084
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 -0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Ag1O1 charge=1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ag Def2-TZVP 14 46 6s4p3d1f
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 26
Alpha electrons : 13
Beta electrons : 13
Charge : 1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 75
number of shells: 25
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.
--- ---------- --------- --------- ---------
Ag 1.60 123 10.0 590
O 0.60 49 10.0 434
Grid pruning is: on
Number of quadrature shells: 172
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: -242.51082310
Renormalizing density from 27.00 to 26
Non-variational initial energy
------------------------------
Total energy = -217.070996
1-e energy = -426.154078
2-e energy = 168.634854
HOMO = -0.807004
LUMO = -0.807004
Time after variat. SCF: 4.2
Time prior to 1st pass: 4.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62241932
Stack Space remaining (MW): 62.26 62258708
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -221.4749940014 -2.62D+02 6.67D-02 3.78D+00 4.7
d= 0,ls=0.5,diis 2 -218.5799809358 2.90D+00 2.08D-02 3.22D+01 5.1
d= 0,ls=0.5,diis 3 -220.6138390434 -2.03D+00 1.63D-02 9.61D+00 5.5
d= 0,ls=0.5,diis 4 -221.4685730391 -8.55D-01 7.55D-03 2.27D+00 5.9
d= 0,ls=0.5,diis 5 -221.6224431994 -1.54D-01 5.06D-03 9.88D-01 6.4
d= 0,ls=0.5,diis 6 -221.6978629271 -7.54D-02 4.15D-03 3.95D-01 6.8
Resetting Diis
d= 0,ls=0.5,diis 7 -221.7376616945 -3.98D-02 2.91D-03 1.19D-01 7.3
d= 0,ls=0.5,diis 8 -221.7526959079 -1.50D-02 4.10D-03 3.71D-02 7.7
d= 0,ls=0.5,diis 9 -221.7560629201 -3.37D-03 1.61D-03 7.29D-02 8.2
d= 0,ls=0.5,diis 10 -221.7595854552 -3.52D-03 1.26D-03 3.27D-02 8.7
d= 0,ls=0.5,diis 11 -221.7623962452 -2.81D-03 1.00D-03 7.79D-03 9.2
d= 0,ls=0.5,diis 12 -221.7633766665 -9.80D-04 6.93D-04 1.43D-03 9.6
d= 0,ls=0.5,diis 13 -221.7637332344 -3.57D-04 4.72D-04 2.26D-04 10.0
d= 0,ls=0.5,diis 14 -221.7638659254 -1.33D-04 3.11D-04 1.51D-04 10.5
d= 0,ls=0.5,diis 15 -221.7639277074 -6.18D-05 2.07D-04 1.29D-04 10.9
d= 0,ls=0.5,diis 16 -221.7639596300 -3.19D-05 1.43D-04 1.06D-04 11.4
d= 0,ls=0.5,diis 17 -221.7639775073 -1.79D-05 1.01D-04 6.81D-05 11.8
d= 0,ls=0.5,diis 18 -221.7639870619 -9.55D-06 7.10D-05 4.47D-05 12.3
d= 0,ls=0.5,diis 19 -221.7639927044 -5.64D-06 4.96D-05 2.47D-05 12.7
d= 0,ls=0.5,diis 20 -221.7639956265 -2.92D-06 3.54D-05 1.42D-05 13.1
d= 0,ls=0.5,diis 21 -221.7639971578 -1.53D-06 2.54D-05 8.75D-06 13.6
d= 0,ls=0.5,diis 22 -221.7639980021 -8.44D-07 1.83D-05 5.33D-06 14.0
d= 0,ls=0.5,diis 23 -221.7639984936 -4.91D-07 1.32D-05 3.06D-06 14.5
d= 0,ls=0.5,diis 24 -221.7639987688 -2.75D-07 9.46D-06 1.73D-06 14.9
Total DFT energy = -221.763998911021
One electron energy = -436.623139774377
Coulomb energy = 196.775262134608
Exchange-Corr. energy = -22.364349336340
Nuclear repulsion energy = 40.448228065088
Numeric. integr. density = 25.999993439287
Total iterative time = 11.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.952717D+01
MO Center= 1.7D+00, 3.4D-12, 1.1D-12, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.552618 2 O s 48 0.464122 2 O s
56 0.025282 2 O s
Vector 2 Occ=2.000000D+00 E=-4.082446D+00
MO Center= -2.9D-01, 2.9D-09, -4.7D-09, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.940012 1 Ag s 2 -0.722443 1 Ag s
4 0.411275 1 Ag s 1 0.200125 1 Ag s
Vector 3 Occ=2.000000D+00 E=-2.680482D+00
MO Center= -2.9D-01, 1.4D-08, 1.3D-08, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.884814 1 Ag px 10 0.156203 1 Ag px
Vector 4 Occ=2.000000D+00 E=-2.678893D+00
MO Center= -2.9D-01, -7.1D-09, -1.2D-08, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.678065 1 Ag pz 8 0.570484 1 Ag py
12 0.119355 1 Ag pz 11 0.100418 1 Ag py
Vector 5 Occ=2.000000D+00 E=-2.664064D+00
MO Center= -2.9D-01, -1.1D-09, 1.8D-09, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.677828 1 Ag py 9 -0.570285 1 Ag pz
11 0.120127 1 Ag py 12 -0.101068 1 Ag pz
Vector 6 Occ=2.000000D+00 E=-1.218341D+00
MO Center= 1.6D+00, 1.8D-09, -5.3D-10, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.616613 2 O s 56 0.425855 2 O s
48 -0.200109 2 O s 47 -0.129779 2 O s
7 -0.061005 1 Ag px 5 0.059515 1 Ag s
19 0.049105 1 Ag dxx 57 -0.048735 2 O px
3 -0.048244 1 Ag s 25 0.038333 1 Ag dxx
Vector 7 Occ=2.000000D+00 E=-7.185415D-01
MO Center= 6.2D-01, 3.5D-09, 3.7D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.480339 1 Ag dxx 53 -0.285249 2 O px
25 0.280941 1 Ag dxx 24 -0.246628 1 Ag dzz
22 -0.232432 1 Ag dyy 57 -0.229960 2 O px
49 -0.195553 2 O px 5 0.170877 1 Ag s
30 -0.148597 1 Ag dzz 28 -0.140683 1 Ag dyy
Vector 8 Occ=2.000000D+00 E=-6.845600D-01
MO Center= 1.5D-01, 3.3D-09, 4.1D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.751552 1 Ag dxy 21 -0.632244 1 Ag dxz
26 0.436610 1 Ag dxy 27 -0.367299 1 Ag dxz
32 0.177992 1 Ag dxy 54 0.156570 2 O py
33 -0.149736 1 Ag dxz 55 -0.131716 2 O pz
58 0.130430 2 O py 59 -0.109726 2 O pz
Vector 9 Occ=2.000000D+00 E=-6.818049D-01
MO Center= 2.1D-02, 7.0D-09, 6.8D-09, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.784269 1 Ag dxz 20 0.659769 1 Ag dxy
27 0.457244 1 Ag dxz 26 0.384659 1 Ag dxy
33 0.188873 1 Ag dxz 32 0.158890 1 Ag dxy
55 0.125741 2 O pz 59 0.108874 2 O pz
54 0.105779 2 O py 58 0.091590 2 O py
Vector 10 Occ=2.000000D+00 E=-6.641033D-01
MO Center= -2.7D-01, -4.8D-09, -4.8D-09, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.116818 1 Ag dyz 29 0.641192 1 Ag dyz
35 0.253747 1 Ag dyz 24 0.097520 1 Ag dzz
22 -0.096380 1 Ag dyy 28 -0.055832 1 Ag dyy
30 0.055490 1 Ag dzz 5 0.045202 1 Ag s
53 -0.041171 2 O px 57 -0.035579 2 O px
Vector 11 Occ=2.000000D+00 E=-6.640774D-01
MO Center= -2.9D-01, -3.5D-09, -3.2D-09, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.561278 1 Ag dyy 24 -0.561279 1 Ag dzz
28 0.322140 1 Ag dyy 30 -0.322141 1 Ag dzz
23 0.194895 1 Ag dyz 34 0.127263 1 Ag dyy
36 -0.127264 1 Ag dzz 29 0.111859 1 Ag dyz
35 0.044190 1 Ag dyz
Vector 12 Occ=2.000000D+00 E=-5.975880D-01
MO Center= 1.2D+00, 2.7D-09, 8.2D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.446730 1 Ag dxy 21 -0.375848 1 Ag dxz
54 -0.317896 2 O py 58 -0.280949 2 O py
55 0.267460 2 O pz 26 0.250683 1 Ag dxy
59 0.236375 2 O pz 50 -0.222286 2 O py
27 -0.210908 1 Ag dxz 51 0.187018 2 O pz
Vector 13 Occ=2.000000D+00 E=-5.914388D-01
MO Center= 6.7D-01, -1.3D-08, -1.5D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 -0.431816 1 Ag dxx 5 0.394003 1 Ag s
53 -0.322616 2 O px 57 -0.312495 2 O px
22 0.238415 1 Ag dyy 25 -0.237877 1 Ag dxx
24 0.224961 1 Ag dzz 49 -0.225998 2 O px
3 -0.174280 1 Ag s 31 -0.167632 1 Ag dxx
Vector 14 Occ=0.000000D+00 E=-5.278535D-01
MO Center= 1.3D+00, 2.1D-08, 2.4D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.379870 1 Ag dxz 55 -0.325294 2 O pz
20 0.319604 1 Ag dxy 59 -0.299437 2 O pz
54 -0.273683 2 O py 58 -0.251928 2 O py
51 -0.220722 2 O pz 27 0.213278 1 Ag dxz
50 -0.185703 2 O py 26 0.179441 1 Ag dxy
Vector 15 Occ=0.000000D+00 E=-3.689311D-01
MO Center= -7.0D-01, 3.8D-08, -1.4D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.152735 1 Ag s 3 -0.385466 1 Ag s
4 -0.342699 1 Ag s 2 0.235290 1 Ag s
13 -0.199654 1 Ag px 6 0.194593 1 Ag s
57 0.162520 2 O px 56 -0.151017 2 O s
53 0.143131 2 O px 7 0.126881 1 Ag px
Vector 16 Occ=0.000000D+00 E=-2.162043D-01
MO Center= -3.6D-01, 1.2D-08, -4.9D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.496633 1 Ag pz 14 0.417792 1 Ag py
18 0.398355 1 Ag pz 17 0.335100 1 Ag py
9 -0.191525 1 Ag pz 8 -0.161119 1 Ag py
55 -0.079207 2 O pz 59 -0.075999 2 O pz
54 -0.066633 2 O py 58 -0.063935 2 O py
Vector 17 Occ=0.000000D+00 E=-2.111307D-01
MO Center= -3.8D-01, -1.0D-08, 2.2D-08, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.484083 1 Ag py 17 0.411773 1 Ag py
15 -0.407219 1 Ag pz 18 -0.346407 1 Ag pz
8 -0.189205 1 Ag py 9 0.159164 1 Ag pz
54 -0.071023 2 O py 58 -0.066136 2 O py
55 0.059746 2 O pz 59 0.055634 2 O pz
Vector 18 Occ=0.000000D+00 E=-1.598735D-01
MO Center= 1.3D-01, -2.0D-08, -2.3D-08, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.925760 1 Ag px 6 0.599455 1 Ag s
13 0.499093 1 Ag px 60 -0.381509 2 O s
56 -0.286586 2 O s 52 -0.186124 2 O s
7 -0.147774 1 Ag px 19 0.144337 1 Ag dxx
57 0.135847 2 O px 5 -0.118545 1 Ag s
Vector 19 Occ=0.000000D+00 E=-8.316814D-02
MO Center= -9.0D-01, 9.6D-08, -2.9D-08, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.620337 1 Ag s 6 -2.136565 1 Ag s
31 -0.795590 1 Ag dxx 34 -0.764971 1 Ag dyy
36 -0.764551 1 Ag dzz 28 -0.440508 1 Ag dyy
30 -0.440264 1 Ag dzz 3 -0.396986 1 Ag s
25 -0.398727 1 Ag dxx 4 -0.268433 1 Ag s
Vector 20 Occ=0.000000D+00 E=-9.266129D-03
MO Center= 4.7D-01, 3.7D-08, 4.2D-08, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.993383 1 Ag pz 14 0.835325 1 Ag py
18 -0.748057 1 Ag pz 17 -0.628978 1 Ag py
63 -0.412373 2 O pz 62 -0.346891 2 O py
9 -0.175206 1 Ag pz 8 -0.147327 1 Ag py
12 -0.115253 1 Ag pz 59 0.108721 2 O pz
Vector 21 Occ=0.000000D+00 E=-7.864175D-03
MO Center= 2.2D+00, -6.6D-08, -9.5D-08, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.088421 2 O px 60 0.818828 2 O s
56 -0.680030 2 O s 6 -0.556168 1 Ag s
31 0.371681 1 Ag dxx 57 -0.324354 2 O px
13 -0.322568 1 Ag px 53 -0.134621 2 O px
5 0.126778 1 Ag s 4 0.124285 1 Ag s
Vector 22 Occ=0.000000D+00 E=-4.986735D-03
MO Center= 4.2D-01, -4.8D-08, 4.2D-08, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.005275 1 Ag py 15 -0.845436 1 Ag pz
17 -0.758511 1 Ag py 18 0.638009 1 Ag pz
62 -0.395438 2 O py 63 0.332338 2 O pz
8 -0.176658 1 Ag py 9 0.148572 1 Ag pz
11 -0.120035 1 Ag py 58 0.104840 2 O py
Vector 23 Occ=0.000000D+00 E= 5.804396D-03
MO Center= 6.5D-01, 8.1D-08, 9.6D-08, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.024285 2 O pz 62 0.861180 2 O py
18 -0.822381 1 Ag pz 17 -0.691639 1 Ag py
15 0.339322 1 Ag pz 59 -0.322701 2 O pz
14 0.285503 1 Ag py 58 -0.271319 2 O py
33 0.134709 1 Ag dxz 21 -0.117689 1 Ag dxz
Vector 24 Occ=0.000000D+00 E= 9.748103D-03
MO Center= 7.0D-01, 9.8D-10, 6.5D-10, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 1.038707 2 O py 63 -0.873441 2 O pz
17 -0.810509 1 Ag py 18 0.681428 1 Ag pz
14 0.328400 1 Ag py 58 -0.325004 2 O py
15 -0.276030 1 Ag pz 59 0.273291 2 O pz
32 0.119263 1 Ag dxy 20 -0.115004 1 Ag dxy
Vector 25 Occ=0.000000D+00 E= 3.038020D-02
MO Center= -2.4D-01, -7.5D-08, -4.7D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 3.364496 2 O s 16 -1.963578 1 Ag px
56 -1.875822 2 O s 6 -1.495155 1 Ag s
13 0.794310 1 Ag px 61 -0.574358 2 O px
5 -0.478465 1 Ag s 7 -0.197702 1 Ag px
57 0.193797 2 O px 73 0.177764 2 O dyy
Vector 26 Occ=0.000000D+00 E= 1.058335D-01
MO Center= 1.1D+00, 2.0D-09, 6.9D-09, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 3.650522 2 O s 61 -2.276034 2 O px
13 -1.915522 1 Ag px 56 -1.431422 2 O s
6 -0.990974 1 Ag s 34 -0.652539 1 Ag dyy
36 -0.654025 1 Ag dzz 5 -0.507615 1 Ag s
31 -0.324255 1 Ag dxx 25 -0.296841 1 Ag dxx
Vector 27 Occ=0.000000D+00 E= 1.504714D-01
MO Center= -2.8D-01, -1.5D-08, -7.1D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.976355 1 Ag dyy 36 -0.976428 1 Ag dzz
35 0.330716 1 Ag dyz 28 -0.316920 1 Ag dyy
30 0.316938 1 Ag dzz 22 -0.248638 1 Ag dyy
24 0.248664 1 Ag dzz 29 -0.107347 1 Ag dyz
23 -0.084222 1 Ag dyz
Vector 28 Occ=0.000000D+00 E= 1.505936D-01
MO Center= -2.8D-01, -1.6D-08, -5.2D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.952394 1 Ag dyz 29 -0.633818 1 Ag dyz
23 -0.497056 1 Ag dyz 36 0.173878 1 Ag dzz
34 -0.156769 1 Ag dyy 30 -0.055922 1 Ag dzz
28 0.051419 1 Ag dyy 24 -0.045149 1 Ag dzz
74 0.044761 2 O dyz 22 0.039029 1 Ag dyy
Vector 29 Occ=0.000000D+00 E= 2.228248D-01
MO Center= -4.7D-03, 8.1D-10, 1.2D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.766872 1 Ag dxz 32 1.486478 1 Ag dxy
63 -0.584643 2 O pz 27 -0.498287 1 Ag dxz
62 -0.491866 2 O py 26 -0.419211 1 Ag dxy
21 -0.381390 1 Ag dxz 20 -0.320865 1 Ag dxy
18 0.301803 1 Ag pz 17 0.253913 1 Ag py
Vector 30 Occ=0.000000D+00 E= 2.299605D-01
MO Center= -2.6D-03, -7.0D-09, 1.6D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.770868 1 Ag dxy 33 -1.489841 1 Ag dxz
62 -0.579252 2 O py 26 -0.498117 1 Ag dxy
63 0.487325 2 O pz 27 0.419069 1 Ag dxz
20 -0.377988 1 Ag dxy 21 0.318004 1 Ag dxz
17 0.293315 1 Ag py 18 -0.246762 1 Ag pz
Vector 31 Occ=0.000000D+00 E= 3.391182D-01
MO Center= -4.7D-02, -1.8D-08, -9.5D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.793234 1 Ag s 31 -3.932280 1 Ag dxx
60 3.275398 2 O s 13 -2.382110 1 Ag px
6 -1.766736 1 Ag s 28 -1.195555 1 Ag dyy
30 -1.195276 1 Ag dzz 61 -1.052659 2 O px
56 1.003002 2 O s 57 -0.967837 2 O px
Vector 32 Occ=0.000000D+00 E= 5.644374D-01
MO Center= -2.4D-01, 7.5D-09, -1.1D-08, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.480625 1 Ag s 31 2.106802 1 Ag dxx
60 -1.757265 2 O s 13 1.661105 1 Ag px
56 -1.434432 2 O s 5 1.182949 1 Ag s
25 -1.107686 1 Ag dxx 61 1.045878 2 O px
2 -1.032349 1 Ag s 28 -0.962984 1 Ag dyy
Vector 33 Occ=0.000000D+00 E= 7.083414D-01
MO Center= 1.8D+00, 1.1D-08, -2.4D-08, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.742072 2 O s 5 4.973015 1 Ag s
60 -3.791549 2 O s 52 -2.416124 2 O s
31 -1.249270 1 Ag dxx 34 -1.210353 1 Ag dyy
36 -1.210632 1 Ag dzz 73 -1.126910 2 O dyy
75 -1.123549 2 O dzz 70 -1.100908 2 O dxx
Vector 34 Occ=0.000000D+00 E= 7.596638D-01
MO Center= 1.6D+00, 2.8D-08, 3.2D-08, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.337058 2 O pz 58 1.124965 2 O py
63 -0.728503 2 O pz 55 -0.628408 2 O pz
62 -0.612944 2 O py 54 -0.528725 2 O py
18 0.222611 1 Ag pz 33 -0.220660 1 Ag dxz
51 -0.203516 2 O pz 17 0.187300 1 Ag py
Vector 35 Occ=0.000000D+00 E= 7.767471D-01
MO Center= 1.6D+00, -1.3D-08, 1.2D-08, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.338967 2 O py 59 -1.126571 2 O pz
62 -0.723513 2 O py 54 -0.620697 2 O py
63 0.608744 2 O pz 55 0.522239 2 O pz
17 0.220862 1 Ag py 32 -0.221278 1 Ag dxy
50 -0.202420 2 O py 18 -0.185826 1 Ag pz
Vector 36 Occ=0.000000D+00 E= 8.363791D-01
MO Center= 1.4D+00, -2.6D-08, -2.3D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 22.451767 1 Ag s 34 -6.420690 1 Ag dyy
36 -6.419961 1 Ag dzz 31 -5.194024 1 Ag dxx
56 -3.083566 2 O s 28 -2.806439 1 Ag dyy
30 -2.806370 1 Ag dzz 4 -2.736127 1 Ag s
25 -2.601565 1 Ag dxx 57 2.232288 2 O px
Vector 37 Occ=0.000000D+00 E= 9.905442D-01
MO Center= -3.0D-01, -1.0D-08, -1.5D-08, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 58.286907 1 Ag s 31 -16.715257 1 Ag dxx
34 -16.308450 1 Ag dyy 36 -16.307087 1 Ag dzz
28 -7.915780 1 Ag dyy 30 -7.916055 1 Ag dzz
25 -7.846678 1 Ag dxx 4 -4.677482 1 Ag s
6 -3.722698 1 Ag s 19 -2.739918 1 Ag dxx
Vector 38 Occ=0.000000D+00 E= 1.182564D+00
MO Center= 1.7D+00, -1.4D-09, -2.4D-10, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.850411 2 O dyy 75 -0.850403 2 O dzz
74 0.295384 2 O dyz 34 -0.084383 1 Ag dyy
36 0.083952 1 Ag dzz 22 0.040838 1 Ag dyy
24 -0.040897 1 Ag dzz 40 0.033957 1 Ag fxyy
42 -0.033950 1 Ag fxzz 35 -0.029235 1 Ag dyz
Vector 39 Occ=0.000000D+00 E= 1.183802D+00
MO Center= 1.5D+00, -1.7D-09, -9.8D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 19.819287 1 Ag s 36 -5.481422 1 Ag dzz
34 -5.453885 1 Ag dyy 31 -5.097565 1 Ag dxx
25 -2.596752 1 Ag dxx 28 -2.510189 1 Ag dyy
30 -2.514908 1 Ag dzz 4 -1.999427 1 Ag s
74 1.597413 2 O dyz 60 -1.064928 2 O s
Vector 40 Occ=0.000000D+00 E= 1.215274D+00
MO Center= 5.9D-01, 1.9D-08, 2.1D-08, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 49.210454 1 Ag s 34 -13.542205 1 Ag dyy
36 -13.532906 1 Ag dzz 31 -12.589319 1 Ag dxx
25 -6.466303 1 Ag dxx 28 -6.218527 1 Ag dyy
30 -6.215941 1 Ag dzz 4 -5.014492 1 Ag s
60 -3.083827 2 O s 6 -2.182004 1 Ag s
Vector 41 Occ=0.000000D+00 E= 1.222464D+00
MO Center= 1.1D+00, -1.0D-08, -1.6D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.147142 2 O dxz 12 -1.019155 1 Ag pz
71 0.965125 2 O dxy 11 -0.857439 1 Ag py
15 0.768564 1 Ag pz 14 0.646612 1 Ag py
33 0.570289 1 Ag dxz 32 0.479801 1 Ag dxy
9 0.448141 1 Ag pz 8 0.377031 1 Ag py
Vector 42 Occ=0.000000D+00 E= 1.244892D+00
MO Center= 5.3D-01, 2.5D-09, 2.4D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.453845 1 Ag py 12 -1.223187 1 Ag pz
14 -0.990014 1 Ag py 71 -0.857195 2 O dxy
15 0.832939 1 Ag pz 72 0.721168 2 O dxz
8 -0.665077 1 Ag py 9 0.559561 1 Ag pz
32 -0.433552 1 Ag dxy 33 0.364753 1 Ag dxz
Vector 43 Occ=0.000000D+00 E= 1.256705D+00
MO Center= 1.4D-01, 1.4D-08, 4.6D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.510067 1 Ag pz 11 1.270480 1 Ag py
15 -0.819515 1 Ag pz 9 -0.743519 1 Ag pz
72 0.702585 2 O dxz 14 -0.689496 1 Ag py
8 -0.625551 1 Ag py 71 0.591081 2 O dxy
18 0.345477 1 Ag pz 33 0.326125 1 Ag dxz
Vector 44 Occ=0.000000D+00 E= 1.277180D+00
MO Center= 7.2D-01, 5.8D-10, 1.9D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.098349 1 Ag py 71 1.034315 2 O dxy
12 -0.924058 1 Ag pz 72 -0.870196 2 O dxz
8 -0.557758 1 Ag py 14 -0.526102 1 Ag py
32 0.496129 1 Ag dxy 9 0.469251 1 Ag pz
15 0.442615 1 Ag pz 33 -0.417406 1 Ag dxz
Vector 45 Occ=0.000000D+00 E= 1.548674D+00
MO Center= -2.3D-01, 6.5D-09, 9.9D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 7.044076 1 Ag s 31 -2.366290 1 Ag dxx
10 -1.621368 1 Ag px 34 -1.595166 1 Ag dyy
36 -1.590391 1 Ag dzz 30 -1.522055 1 Ag dzz
28 -1.510918 1 Ag dyy 19 -1.096062 1 Ag dxx
13 0.855300 1 Ag px 7 0.746935 1 Ag px
Vector 46 Occ=0.000000D+00 E= 1.722706D+00
MO Center= -2.9D-01, -1.0D-08, 4.6D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.344851 1 Ag dyy 30 -1.345399 1 Ag dzz
22 -0.928432 1 Ag dyy 24 0.928270 1 Ag dzz
34 -0.620814 1 Ag dyy 36 0.620302 1 Ag dzz
29 0.485735 1 Ag dyz 23 -0.335235 1 Ag dyz
35 -0.224089 1 Ag dyz 73 0.044202 2 O dyy
Vector 47 Occ=0.000000D+00 E= 1.722848D+00
MO Center= -2.9D-01, -1.2D-08, 3.8D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.689412 1 Ag dyz 23 -1.856109 1 Ag dyz
35 -1.240818 1 Ag dyz 28 -0.283344 1 Ag dyy
30 0.202251 1 Ag dzz 24 -0.179658 1 Ag dzz
5 0.173211 1 Ag s 22 0.155478 1 Ag dyy
36 -0.149807 1 Ag dzz 74 0.089386 2 O dyz
Vector 48 Occ=0.000000D+00 E= 1.777484D+00
MO Center= -2.1D-01, -2.5D-09, -2.3D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.133743 1 Ag dxz 26 1.795206 1 Ag dxy
21 -1.435966 1 Ag dxz 20 -1.208137 1 Ag dxy
33 -1.072948 1 Ag dxz 32 -0.902715 1 Ag dxy
63 0.212566 2 O pz 72 0.204552 2 O dxz
62 0.178841 2 O py 71 0.172098 2 O dxy
Vector 49 Occ=0.000000D+00 E= 1.787761D+00
MO Center= -2.0D-01, -9.0D-09, 4.5D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.130491 1 Ag dxy 27 -1.792470 1 Ag dxz
20 -1.432813 1 Ag dxy 21 1.205484 1 Ag dxz
32 -1.067243 1 Ag dxy 33 0.897915 1 Ag dxz
71 0.216210 2 O dxy 62 0.210961 2 O py
72 -0.181906 2 O dxz 63 -0.177490 2 O pz
Vector 50 Occ=0.000000D+00 E= 2.072416D+00
MO Center= 8.5D-02, -5.2D-09, -1.6D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.582273 1 Ag s 34 -2.630776 1 Ag dyy
36 -2.630188 1 Ag dzz 25 -2.399217 1 Ag dxx
4 -2.095744 1 Ag s 60 -1.391506 2 O s
31 -1.327715 1 Ag dxx 10 -1.124956 1 Ag px
13 0.957021 1 Ag px 56 0.828975 2 O s
Vector 51 Occ=0.000000D+00 E= 2.236957D+00
MO Center= -2.9D-01, -2.1D-10, 1.0D-09, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.907296 1 Ag fxyy 42 -1.907282 1 Ag fxzz
41 0.666349 1 Ag fxyz
Vector 52 Occ=0.000000D+00 E= 2.237038D+00
MO Center= -2.9D-01, -2.7D-10, 8.9D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.812887 1 Ag fxyz 42 0.339509 1 Ag fxzz
40 -0.326548 1 Ag fxyy 5 0.181363 1 Ag s
4 -0.096786 1 Ag s 56 0.077741 2 O s
25 -0.059867 1 Ag dxx 34 -0.059229 1 Ag dyy
36 -0.058547 1 Ag dzz 10 -0.041374 1 Ag px
Vector 53 Occ=0.000000D+00 E= 2.242104D+00
MO Center= -2.9D-01, -1.9D-09, -3.0D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.086834 1 Ag fyzz 44 1.263658 1 Ag fyyz
43 -0.589918 1 Ag fyyy 39 -0.373155 1 Ag fxxz
38 -0.313914 1 Ag fxxy 46 -0.295581 1 Ag fzzz
72 -0.037822 2 O dxz 71 -0.031818 2 O dxy
Vector 54 Occ=0.000000D+00 E= 2.242363D+00
MO Center= -2.9D-01, -1.8D-09, -5.3D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.989850 1 Ag fyyz 45 -1.131267 1 Ag fyzz
46 -0.724520 1 Ag fzzz 43 0.449889 1 Ag fyyy
38 -0.212559 1 Ag fxxy 39 0.178797 1 Ag fxxz
Vector 55 Occ=0.000000D+00 E= 2.256737D+00
MO Center= -2.5D-01, -7.0D-10, -3.7D-10, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.828976 1 Ag fxxz 38 1.538801 1 Ag fxxy
46 -0.530270 1 Ag fzzz 43 -0.516117 1 Ag fyyy
44 -0.210419 1 Ag fyyz 72 0.180974 2 O dxz
71 0.152262 2 O dxy 59 -0.100820 2 O pz
58 -0.084825 2 O py 33 0.081956 1 Ag dxz
Vector 56 Occ=0.000000D+00 E= 2.267489D+00
MO Center= -2.4D-01, -1.5D-09, 4.9D-11, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.854259 1 Ag fxxy 39 -1.560069 1 Ag fxxz
44 0.619210 1 Ag fyyz 45 -0.593274 1 Ag fyzz
43 -0.410310 1 Ag fyyy 46 0.305191 1 Ag fzzz
71 0.188015 2 O dxy 72 -0.158185 2 O dxz
58 -0.103298 2 O py 59 0.086909 2 O pz
Vector 57 Occ=0.000000D+00 E= 2.499252D+00
MO Center= 3.2D-01, -5.4D-10, -2.2D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.891059 2 O s 4 -3.055226 1 Ag s
5 -1.307872 1 Ag s 73 -1.216238 2 O dyy
75 -1.214087 2 O dzz 40 1.201344 1 Ag fxyy
42 1.189887 1 Ag fxzz 19 1.098527 1 Ag dxx
57 -1.063835 2 O px 3 0.945914 1 Ag s
Vector 58 Occ=0.000000D+00 E= 2.698900D+00
MO Center= 1.5D+00, 6.1D-10, 1.5D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.757102 2 O s 4 2.614804 1 Ag s
5 2.226108 1 Ag s 70 -2.227119 2 O dxx
60 -2.185749 2 O s 73 -2.187438 2 O dyy
75 -2.185397 2 O dzz 3 -0.914003 1 Ag s
19 -0.886419 1 Ag dxx 52 -0.766068 2 O s
Vector 59 Occ=0.000000D+00 E= 2.960406D+00
MO Center= -3.3D-01, 3.2D-09, -2.2D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 14.603479 1 Ag s 5 13.589199 1 Ag s
3 -4.816086 1 Ag s 22 -4.410588 1 Ag dyy
24 -4.410314 1 Ag dzz 25 -4.340776 1 Ag dxx
19 -4.087821 1 Ag dxx 28 -3.660787 1 Ag dyy
30 -3.661380 1 Ag dzz 34 -3.156409 1 Ag dyy
Vector 60 Occ=0.000000D+00 E= 4.594244D+00
MO Center= 1.7D+00, 2.9D-09, 3.5D-09, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.180671 2 O pz 54 0.993468 2 O py
51 -0.974061 2 O pz 50 -0.819616 2 O py
59 -0.706214 2 O pz 58 -0.594239 2 O py
63 0.292026 2 O pz 62 0.245723 2 O py
18 -0.078722 1 Ag pz 17 -0.066240 1 Ag py
Vector 61 Occ=0.000000D+00 E= 4.627450D+00
MO Center= 1.7D+00, -2.4D-10, 1.6D-10, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.184429 2 O py 55 -0.996628 2 O pz
50 -0.971939 2 O py 51 0.817831 2 O pz
58 -0.706697 2 O py 59 0.594644 2 O pz
62 0.291680 2 O py 63 -0.245431 2 O pz
17 -0.078482 1 Ag py 18 0.066038 1 Ag pz
Vector 62 Occ=0.000000D+00 E= 4.716648D+00
MO Center= 1.7D+00, -3.4D-09, -3.8D-09, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.377597 1 Ag s 53 1.627197 2 O px
31 -1.607795 1 Ag dxx 57 -1.341468 2 O px
49 -1.257208 2 O px 56 1.224543 2 O s
34 -1.171571 1 Ag dyy 36 -1.171623 1 Ag dzz
4 -0.885950 1 Ag s 28 -0.588440 1 Ag dyy
Vector 63 Occ=0.000000D+00 E= 5.290246D+00
MO Center= -2.9D-01, 1.4D-09, 1.5D-09, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -1.692971 1 Ag fxxz 44 -1.690801 1 Ag fyyz
46 -1.692353 1 Ag fzzz 12 1.584980 1 Ag pz
38 -1.424354 1 Ag fxxy 43 -1.424174 1 Ag fyyy
45 -1.421510 1 Ag fyzz 11 1.333498 1 Ag py
9 1.278476 1 Ag pz 8 1.075626 1 Ag py
Vector 64 Occ=0.000000D+00 E= 5.304282D+00
MO Center= -2.9D-01, -2.1D-09, 1.6D-09, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -1.692389 1 Ag fxxy 43 -1.691634 1 Ag fyyy
45 -1.693183 1 Ag fyzz 11 1.584015 1 Ag py
39 1.423865 1 Ag fxxz 44 1.425549 1 Ag fyyz
46 1.422890 1 Ag fzzz 12 -1.332685 1 Ag pz
8 1.278865 1 Ag py 9 -1.075953 1 Ag pz
Vector 65 Occ=0.000000D+00 E= 5.543718D+00
MO Center= -9.1D-02, -1.9D-09, -1.7D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.539339 1 Ag s 10 -2.362960 1 Ag px
40 2.256499 1 Ag fxyy 42 2.255889 1 Ag fxzz
37 2.206153 1 Ag fxxx 7 -1.546948 1 Ag px
13 1.227400 1 Ag px 34 -1.144136 1 Ag dyy
36 -1.144225 1 Ag dzz 25 -0.965204 1 Ag dxx
Vector 66 Occ=0.000000D+00 E= 6.343084D+00
MO Center= 1.7D+00, 3.7D-10, 5.2D-10, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.960174 2 O dyy 69 -0.960150 2 O dzz
73 -0.449590 2 O dyy 75 0.449577 2 O dzz
68 0.334244 2 O dyz 74 -0.156505 2 O dyz
34 0.034085 1 Ag dyy 36 -0.034096 1 Ag dzz
Vector 67 Occ=0.000000D+00 E= 6.354512D+00
MO Center= 1.7D+00, 5.4D-11, 1.4D-10, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.918675 2 O dyz 74 -0.897551 2 O dyz
69 0.195809 2 O dzz 67 -0.138149 2 O dyy
75 -0.092286 2 O dzz 35 0.068021 1 Ag dyz
73 0.063939 2 O dyy 4 0.047809 1 Ag s
10 -0.044806 1 Ag px 5 0.043012 1 Ag s
Vector 68 Occ=0.000000D+00 E= 6.399434D+00
MO Center= 1.7D+00, 1.2D-09, 1.5D-09, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.498878 2 O dxz 65 1.261082 2 O dxy
72 -0.750413 2 O dxz 71 -0.631360 2 O dxy
33 -0.132521 1 Ag dxz 32 -0.111497 1 Ag dxy
44 0.077690 1 Ag fyyz 46 0.077750 1 Ag fzzz
43 0.065428 1 Ag fyyy 45 0.065326 1 Ag fyzz
Vector 69 Occ=0.000000D+00 E= 6.438988D+00
MO Center= 1.7D+00, -5.2D-10, -5.1D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.498911 2 O dxy 66 -1.261110 2 O dxz
71 -0.749909 2 O dxy 72 0.630936 2 O dxz
32 -0.131937 1 Ag dxy 33 0.111005 1 Ag dxz
43 0.076492 1 Ag fyyy 45 0.076549 1 Ag fyzz
44 -0.064443 1 Ag fyyz 46 -0.064344 1 Ag fzzz
Vector 70 Occ=0.000000D+00 E= 6.753685D+00
MO Center= 1.6D+00, -1.4D-09, -1.6D-09, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -1.139915 2 O dxx 4 1.114653 1 Ag s
56 0.956163 2 O s 10 -0.822611 1 Ag px
25 -0.639473 1 Ag dxx 40 0.641204 1 Ag fxyy
42 0.640948 1 Ag fxzz 70 0.609315 2 O dxx
57 -0.600187 2 O px 67 0.582287 2 O dyy
Vector 71 Occ=0.000000D+00 E= 9.196379D+00
MO Center= -3.5D-01, -9.6D-10, -8.1D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 32.857963 1 Ag s 19 -13.735227 1 Ag dxx
22 -13.797724 1 Ag dyy 24 -13.797618 1 Ag dzz
2 -11.770748 1 Ag s 5 9.403905 1 Ag s
25 -3.981825 1 Ag dxx 3 3.859037 1 Ag s
28 -3.811110 1 Ag dyy 30 -3.811193 1 Ag dzz
Vector 72 Occ=0.000000D+00 E= 1.707152D+01
MO Center= 1.7D+00, -6.1D-12, -6.5D-12, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 7.995648 2 O s 56 4.900946 2 O s
64 -3.287175 2 O dxx 67 -3.283520 2 O dyy
69 -3.282979 2 O dzz 70 -2.450702 2 O dxx
73 -2.460908 2 O dyy 75 -2.461176 2 O dzz
48 -1.980143 2 O s 60 -1.211427 2 O s
Vector 73 Occ=0.000000D+00 E= 4.588023D+01
MO Center= -3.1D-01, 6.8D-11, 7.2D-11, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 19.936015 1 Ag s 2 -12.093117 1 Ag s
19 -9.256521 1 Ag dxx 22 -9.283304 1 Ag dyy
24 -9.283310 1 Ag dzz 5 6.580052 1 Ag s
3 5.674817 1 Ag s 1 3.996414 1 Ag s
25 -2.404446 1 Ag dxx 28 -2.323642 1 Ag dyy
Vector 74 Occ=0.000000D+00 E= 6.516910D+01
MO Center= 1.7D+00, -5.1D-13, -4.0D-13, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 5.346154 2 O s 56 4.606830 2 O s
48 -4.210538 2 O s 47 2.684910 2 O s
64 -2.215671 2 O dxx 67 -2.211627 2 O dyy
69 -2.211621 2 O dzz 73 -2.099482 2 O dyy
75 -2.099492 2 O dzz 70 -2.085604 2 O dxx
Vector 75 Occ=0.000000D+00 E= 1.128985D+02
MO Center= -2.9D-01, 5.5D-12, 5.6D-12, r^2= 5.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 7.180560 1 Ag s 2 -5.273928 1 Ag s
19 -3.387580 1 Ag dxx 22 -3.396378 1 Ag dyy
24 -3.396379 1 Ag dzz 1 3.173836 1 Ag s
3 2.325546 1 Ag s 5 2.250105 1 Ag s
25 -0.839387 1 Ag dxx 28 -0.812379 1 Ag dyy
center of mass
--------------
x = -0.05752885 y = 0.00000000 z = -0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 196.479152055072 0.000000000000
0.000000000000 0.000000000000 196.479152055072
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -13.000000 -13.000000 27.000000
1 1 0 0 -0.789729 -8.047295 -8.047295 15.304862
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 -13.804210 -50.989940 -50.989940 88.175670
2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000
2 1 0 1 -0.000001 -0.000000 -0.000000 -0.000000
2 0 2 0 -15.124638 -7.562319 -7.562319 0.000000
2 0 1 1 0.711781 0.355890 0.355890 0.000000
2 0 0 2 -14.877487 -7.438743 -7.438743 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 26
Alpha electrons : 13
Beta electrons : 13
Charge : 1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 75
number of shells: 25
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.
--- ---------- --------- --------- ---------
Ag 1.60 123 10.0 590
O 0.60 49 10.0 434
Grid pruning is: on
Number of quadrature shells: 172
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
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=Ag1O1 charge=1 mult=1
charge = 1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ag -0.546602 0.000000 -0.000000 0.001363 -0.000000 -0.000000
2 O 3.211288 0.000000 -0.000000 -0.001363 0.000000 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 0.23 |
----------------------------------------
| WALL | 0.02 | 0.27 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -221.76399891 0.0D+00 0.00136 0.00136 0.00000 0.00000 17.0
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.98859 -0.00136
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Ag1O1 charge=1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ag Def2-TZVP 14 46 6s4p3d1f
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 26
Alpha electrons : 13
Beta electrons : 13
Charge : 1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 75
number of shells: 25
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.
--- ---------- --------- --------- ---------
Ag 1.60 123 10.0 590
O 0.60 49 10.0 434
Grid pruning is: on
Number of quadrature shells: 172
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=Ag1O1 charge=1 mult=1
Time after variat. SCF: 18.2
Time prior to 1st pass: 18.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62241932
Stack Space remaining (MW): 62.26 62258708
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -221.7640025780 -2.62D+02 1.31D-04 3.61D-05 18.7
d= 0,ls=0.0,diis 2 -221.7639977984 4.78D-06 1.57D-04 6.08D-05 19.1
d= 0,ls=0.0,diis 3 -221.7639991997 -1.40D-06 7.55D-05 4.59D-05 19.5
d= 0,ls=0.0,diis 4 -221.7640039282 -4.73D-06 3.80D-06 8.03D-08 20.0
d= 0,ls=0.0,diis 5 -221.7640039357 -7.48D-09 1.38D-06 1.27D-08 20.4
Total DFT energy = -221.764003935729
One electron energy = -436.552507884650
Coulomb energy = 196.744913375000
Exchange-Corr. energy = -22.364815692703
Nuclear repulsion energy = 40.408406266623
Numeric. integr. density = 25.999993671763
Total iterative time = 2.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.952718D+01
MO Center= 1.7D+00, -1.4D-11, -1.6D-11, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.552618 2 O s 48 0.464123 2 O s
56 0.025270 2 O s
Vector 2 Occ=2.000000D+00 E=-4.082166D+00
MO Center= -2.9D-01, -1.3D-09, -6.8D-10, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.939997 1 Ag s 2 -0.722439 1 Ag s
4 0.411289 1 Ag s 1 0.200124 1 Ag s
Vector 3 Occ=2.000000D+00 E=-2.680172D+00
MO Center= -2.9D-01, 1.3D-08, 1.6D-08, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.884812 1 Ag px 10 0.156214 1 Ag px
Vector 4 Occ=2.000000D+00 E=-2.678615D+00
MO Center= -2.9D-01, -1.0D-08, -1.2D-08, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.678065 1 Ag pz 8 0.570460 1 Ag py
12 0.119368 1 Ag pz 11 0.100425 1 Ag py
Vector 5 Occ=2.000000D+00 E=-2.663842D+00
MO Center= -2.9D-01, 9.1D-10, 3.9D-10, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.677828 1 Ag py 9 -0.570261 1 Ag pz
11 0.120138 1 Ag py 12 -0.101073 1 Ag pz
Vector 6 Occ=2.000000D+00 E=-1.218156D+00
MO Center= 1.6D+00, -2.5D-09, -2.8D-09, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.616713 2 O s 56 0.425879 2 O s
48 -0.200136 2 O s 47 -0.129796 2 O s
7 -0.060703 1 Ag px 5 0.059718 1 Ag s
19 0.048860 1 Ag dxx 57 -0.048586 2 O px
3 -0.047997 1 Ag s 25 0.038115 1 Ag dxx
Vector 7 Occ=2.000000D+00 E=-7.181874D-01
MO Center= 6.2D-01, 3.2D-09, 3.8D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.480315 1 Ag dxx 53 -0.285257 2 O px
25 0.280901 1 Ag dxx 24 -0.246576 1 Ag dzz
22 -0.232398 1 Ag dyy 57 -0.230074 2 O px
49 -0.195575 2 O px 5 0.171124 1 Ag s
30 -0.148589 1 Ag dzz 28 -0.140683 1 Ag dyy
Vector 8 Occ=2.000000D+00 E=-6.842373D-01
MO Center= 1.5D-01, 3.4D-09, 4.0D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.751709 1 Ag dxy 21 -0.632360 1 Ag dxz
26 0.436695 1 Ag dxy 27 -0.367361 1 Ag dxz
32 0.178139 1 Ag dxy 54 0.156487 2 O py
33 -0.149856 1 Ag dxz 55 -0.131643 2 O pz
58 0.130386 2 O py 59 -0.109685 2 O pz
Vector 9 Occ=2.000000D+00 E=-6.814696D-01
MO Center= 1.8D-02, 7.8D-09, 9.4D-09, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.784761 1 Ag dxz 20 0.660166 1 Ag dxy
27 0.457510 1 Ag dxz 26 0.384871 1 Ag dxy
33 0.189086 1 Ag dxz 32 0.159066 1 Ag dxy
55 0.125341 2 O pz 59 0.108543 2 O pz
54 0.105440 2 O py 58 0.091309 2 O py
Vector 10 Occ=2.000000D+00 E=-6.638988D-01
MO Center= -2.7D-01, -4.1D-09, -4.9D-09, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.116766 1 Ag dyz 29 0.641214 1 Ag dyz
35 0.253844 1 Ag dyz 24 0.097524 1 Ag dzz
22 -0.096352 1 Ag dyy 28 -0.055819 1 Ag dyy
30 0.055498 1 Ag dzz 5 0.045108 1 Ag s
53 -0.041135 2 O px 57 -0.035549 2 O px
Vector 11 Occ=2.000000D+00 E=-6.638725D-01
MO Center= -2.9D-01, -3.3D-09, -3.8D-09, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.561246 1 Ag dyy 24 -0.561247 1 Ag dzz
28 0.322149 1 Ag dyy 30 -0.322149 1 Ag dzz
23 0.194870 1 Ag dyz 34 0.127312 1 Ag dyy
36 -0.127312 1 Ag dzz 29 0.111854 1 Ag dyz
35 0.044204 1 Ag dyz
Vector 12 Occ=2.000000D+00 E=-5.976045D-01
MO Center= 1.2D+00, 1.2D-09, 1.2D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.446357 1 Ag dxy 21 -0.375512 1 Ag dxz
54 -0.317963 2 O py 58 -0.280945 2 O py
55 0.267499 2 O pz 26 0.250531 1 Ag dxy
59 0.236356 2 O pz 50 -0.222335 2 O py
27 -0.210767 1 Ag dxz 51 0.187047 2 O pz
Vector 13 Occ=2.000000D+00 E=-5.914670D-01
MO Center= 6.7D-01, -1.5D-08, -1.8D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 -0.431947 1 Ag dxx 5 0.392680 1 Ag s
53 -0.322709 2 O px 57 -0.312447 2 O px
22 0.238482 1 Ag dyy 25 -0.237957 1 Ag dxx
24 0.225034 1 Ag dzz 49 -0.226080 2 O px
3 -0.173648 1 Ag s 31 -0.167320 1 Ag dxx
Vector 14 Occ=0.000000D+00 E=-5.278479D-01
MO Center= 1.3D+00, 2.3D-08, 2.7D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.378744 1 Ag dxz 55 -0.325471 2 O pz
20 0.318635 1 Ag dxy 59 -0.299539 2 O pz
54 -0.273814 2 O py 58 -0.251998 2 O py
51 -0.220840 2 O pz 27 0.212677 1 Ag dxz
50 -0.185790 2 O py 26 0.178923 1 Ag dxy
Vector 15 Occ=0.000000D+00 E=-3.689334D-01
MO Center= -7.0D-01, 3.8D-09, 9.0D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.152759 1 Ag s 3 -0.385792 1 Ag s
4 -0.342734 1 Ag s 2 0.235459 1 Ag s
13 -0.199249 1 Ag px 6 0.194629 1 Ag s
57 0.162161 2 O px 56 -0.150672 2 O s
53 0.142924 2 O px 7 0.126420 1 Ag px
Vector 16 Occ=0.000000D+00 E=-2.161839D-01
MO Center= -3.6D-01, -3.7D-09, -3.7D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.496467 1 Ag pz 14 0.417677 1 Ag py
18 0.398344 1 Ag pz 17 0.335124 1 Ag py
9 -0.191507 1 Ag pz 8 -0.161114 1 Ag py
55 -0.079093 2 O pz 59 -0.075845 2 O pz
54 -0.066540 2 O py 58 -0.063808 2 O py
Vector 17 Occ=0.000000D+00 E=-2.111191D-01
MO Center= -3.8D-01, 6.8D-09, 5.9D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.483955 1 Ag py 17 0.411722 1 Ag py
15 -0.407148 1 Ag pz 18 -0.346381 1 Ag pz
8 -0.189195 1 Ag py 9 0.159169 1 Ag pz
54 -0.070912 2 O py 58 -0.065999 2 O py
55 0.059658 2 O pz 59 0.055524 2 O pz
Vector 18 Occ=0.000000D+00 E=-1.599566D-01
MO Center= 1.3D-01, -2.1D-08, -2.5D-08, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.925138 1 Ag px 6 0.597490 1 Ag s
13 0.499217 1 Ag px 60 -0.380215 2 O s
56 -0.286329 2 O s 52 -0.185980 2 O s
7 -0.148158 1 Ag px 19 0.144015 1 Ag dxx
57 0.135828 2 O px 5 -0.117522 1 Ag s
Vector 19 Occ=0.000000D+00 E=-8.318048D-02
MO Center= -9.0D-01, 1.7D-08, 2.7D-08, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.620704 1 Ag s 6 -2.136974 1 Ag s
31 -0.795699 1 Ag dxx 34 -0.764911 1 Ag dyy
36 -0.764496 1 Ag dzz 28 -0.440534 1 Ag dyy
30 -0.440290 1 Ag dzz 3 -0.397032 1 Ag s
25 -0.398893 1 Ag dxx 4 -0.268236 1 Ag s
Vector 20 Occ=0.000000D+00 E=-9.232230D-03
MO Center= 4.7D-01, 3.5D-08, 4.2D-08, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.992804 1 Ag pz 14 0.835215 1 Ag py
18 -0.747157 1 Ag pz 17 -0.628554 1 Ag py
63 -0.413273 2 O pz 62 -0.347688 2 O py
9 -0.175089 1 Ag pz 8 -0.147296 1 Ag py
12 -0.115250 1 Ag pz 59 0.109230 2 O pz
Vector 21 Occ=0.000000D+00 E=-7.917879D-03
MO Center= 2.2D+00, -1.1D-07, -1.3D-07, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.086016 2 O px 60 0.821649 2 O s
56 -0.681008 2 O s 6 -0.557800 1 Ag s
31 0.369546 1 Ag dxx 13 -0.324345 1 Ag px
57 -0.324241 2 O px 53 -0.134551 2 O px
5 0.132234 1 Ag s 4 0.123609 1 Ag s
Vector 22 Occ=0.000000D+00 E=-4.958261D-03
MO Center= 4.2D-01, 3.0D-09, -7.9D-10, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.004734 1 Ag py 15 -0.845264 1 Ag pz
17 -0.757745 1 Ag py 18 0.637488 1 Ag pz
62 -0.396211 2 O py 63 0.333301 2 O pz
8 -0.176552 1 Ag py 9 0.148530 1 Ag pz
11 -0.120023 1 Ag py 58 0.105303 2 O py
Vector 23 Occ=0.000000D+00 E= 5.801176D-03
MO Center= 6.5D-01, 1.2D-07, 1.4D-07, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.023144 2 O pz 62 0.860749 2 O py
18 -0.822686 1 Ag pz 17 -0.692132 1 Ag py
15 0.340634 1 Ag pz 59 -0.322357 2 O pz
14 0.286591 1 Ag py 58 -0.271192 2 O py
33 0.134711 1 Ag dxz 21 -0.117731 1 Ag dxz
Vector 24 Occ=0.000000D+00 E= 9.743166D-03
MO Center= 7.0D-01, -2.4D-11, 1.3D-09, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 1.037631 2 O py 63 -0.872951 2 O pz
17 -0.810717 1 Ag py 18 0.682037 1 Ag pz
14 0.329580 1 Ag py 58 -0.324682 2 O py
15 -0.277260 1 Ag pz 59 0.273153 2 O pz
32 0.119297 1 Ag dxy 20 -0.115051 1 Ag dxy
Vector 25 Occ=0.000000D+00 E= 3.027363D-02
MO Center= -2.4D-01, -4.3D-08, -5.6D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 3.358731 2 O s 16 -1.963458 1 Ag px
56 -1.873068 2 O s 6 -1.492487 1 Ag s
13 0.795737 1 Ag px 61 -0.572588 2 O px
5 -0.481542 1 Ag s 7 -0.197980 1 Ag px
57 0.193628 2 O px 73 0.177536 2 O dyy
Vector 26 Occ=0.000000D+00 E= 1.057112D-01
MO Center= 1.1D+00, 1.0D-08, 1.2D-08, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 3.647938 2 O s 61 -2.275435 2 O px
13 -1.913234 1 Ag px 56 -1.433680 2 O s
6 -0.992535 1 Ag s 34 -0.651571 1 Ag dyy
36 -0.652998 1 Ag dzz 5 -0.501828 1 Ag s
31 -0.325382 1 Ag dxx 25 -0.296515 1 Ag dxx
Vector 27 Occ=0.000000D+00 E= 1.505524D-01
MO Center= -2.8D-01, -5.8D-09, -7.8D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.976385 1 Ag dyy 36 -0.976460 1 Ag dzz
35 0.330583 1 Ag dyz 28 -0.316983 1 Ag dyy
30 0.317002 1 Ag dzz 22 -0.248648 1 Ag dyy
24 0.248674 1 Ag dzz 29 -0.107322 1 Ag dyz
23 -0.084189 1 Ag dyz
Vector 28 Occ=0.000000D+00 E= 1.506738D-01
MO Center= -2.8D-01, -5.8D-09, -8.0D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.952461 1 Ag dyz 29 -0.633945 1 Ag dyz
23 -0.497079 1 Ag dyz 36 0.173867 1 Ag dzz
34 -0.156648 1 Ag dyy 30 -0.055928 1 Ag dzz
28 0.051387 1 Ag dyy 24 -0.045161 1 Ag dzz
74 0.044726 2 O dyz 22 0.038984 1 Ag dyy
Vector 29 Occ=0.000000D+00 E= 2.227648D-01
MO Center= -5.4D-03, 2.3D-09, 2.7D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.765968 1 Ag dxz 32 1.485720 1 Ag dxy
63 -0.584215 2 O pz 27 -0.498298 1 Ag dxz
62 -0.491504 2 O py 26 -0.419221 1 Ag dxy
21 -0.381423 1 Ag dxz 20 -0.320894 1 Ag dxy
18 0.301659 1 Ag pz 17 0.253787 1 Ag py
Vector 30 Occ=0.000000D+00 E= 2.298931D-01
MO Center= -3.3D-03, -9.6D-10, -3.2D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.769957 1 Ag dxy 33 -1.489075 1 Ag dxz
62 -0.578844 2 O py 26 -0.498121 1 Ag dxy
63 0.486985 2 O pz 27 0.419072 1 Ag dxz
20 -0.378037 1 Ag dxy 21 0.318044 1 Ag dxz
17 0.293183 1 Ag py 18 -0.246657 1 Ag pz
Vector 31 Occ=0.000000D+00 E= 3.390946D-01
MO Center= -4.9D-02, -9.5D-09, -1.0D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.801165 1 Ag s 31 -3.927416 1 Ag dxx
60 3.265505 2 O s 13 -2.371225 1 Ag px
6 -1.765792 1 Ag s 28 -1.195388 1 Ag dyy
30 -1.195106 1 Ag dzz 61 -1.048974 2 O px
56 0.995420 2 O s 57 -0.964516 2 O px
Vector 32 Occ=0.000000D+00 E= 5.645015D-01
MO Center= -2.4D-01, -8.6D-09, -6.8D-09, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.480321 1 Ag s 31 2.102041 1 Ag dxx
60 -1.750735 2 O s 13 1.656880 1 Ag px
56 -1.431438 2 O s 5 1.190228 1 Ag s
25 -1.110223 1 Ag dxx 61 1.042636 2 O px
2 -1.032898 1 Ag s 28 -0.964767 1 Ag dyy
Vector 33 Occ=0.000000D+00 E= 7.081534D-01
MO Center= 1.8D+00, -2.1D-08, -3.0D-08, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.740363 2 O s 5 4.977674 1 Ag s
60 -3.787659 2 O s 52 -2.415869 2 O s
31 -1.251256 1 Ag dxx 34 -1.212342 1 Ag dyy
36 -1.212620 1 Ag dzz 73 -1.126836 2 O dyy
75 -1.123477 2 O dzz 70 -1.100605 2 O dxx
Vector 34 Occ=0.000000D+00 E= 7.596469D-01
MO Center= 1.6D+00, 4.1D-08, 4.9D-08, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.336821 2 O pz 58 1.124735 2 O py
63 -0.728432 2 O pz 55 -0.628394 2 O pz
62 -0.612866 2 O py 54 -0.528699 2 O py
18 0.222268 1 Ag pz 33 -0.220305 1 Ag dxz
51 -0.203515 2 O pz 17 0.187006 1 Ag py
Vector 35 Occ=0.000000D+00 E= 7.767354D-01
MO Center= 1.6D+00, -2.5D-09, 1.4D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.338732 2 O py 59 -1.126343 2 O pz
62 -0.723436 2 O py 54 -0.620679 2 O py
63 0.608663 2 O pz 55 0.522210 2 O pz
17 0.220516 1 Ag py 32 -0.220938 1 Ag dxy
50 -0.202418 2 O py 18 -0.185531 1 Ag pz
Vector 36 Occ=0.000000D+00 E= 8.364111D-01
MO Center= 1.4D+00, -2.5D-08, -2.9D-08, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 22.332601 1 Ag s 34 -6.389002 1 Ag dyy
36 -6.388281 1 Ag dzz 31 -5.164093 1 Ag dxx
56 -3.071637 2 O s 28 -2.790078 1 Ag dyy
30 -2.790003 1 Ag dzz 4 -2.728501 1 Ag s
25 -2.587940 1 Ag dxx 57 2.230721 2 O px
Vector 37 Occ=0.000000D+00 E= 9.904977D-01
MO Center= -3.1D-01, -1.4D-08, -1.2D-08, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 58.415021 1 Ag s 31 -16.749422 1 Ag dxx
34 -16.344026 1 Ag dyy 36 -16.342664 1 Ag dzz
28 -7.932154 1 Ag dyy 30 -7.932429 1 Ag dzz
25 -7.860309 1 Ag dxx 4 -4.694122 1 Ag s
6 -3.730677 1 Ag s 19 -2.744356 1 Ag dxx
Vector 38 Occ=0.000000D+00 E= 1.182602D+00
MO Center= 1.7D+00, 6.0D-10, 6.5D-10, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.850384 2 O dyy 75 -0.850375 2 O dzz
74 0.295437 2 O dyz 34 -0.084011 1 Ag dyy
36 0.083574 1 Ag dzz 22 0.040983 1 Ag dyy
24 -0.041044 1 Ag dzz 40 0.033643 1 Ag fxyy
42 -0.033636 1 Ag fxzz 35 -0.029111 1 Ag dyz
Vector 39 Occ=0.000000D+00 E= 1.183860D+00
MO Center= 1.5D+00, 1.1D-10, 1.4D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 19.701509 1 Ag s 36 -5.449472 1 Ag dzz
34 -5.422035 1 Ag dyy 31 -5.065987 1 Ag dxx
25 -2.582477 1 Ag dxx 28 -2.495214 1 Ag dyy
30 -2.500020 1 Ag dzz 4 -1.985906 1 Ag s
74 1.598359 2 O dyz 60 -1.058475 2 O s
Vector 40 Occ=0.000000D+00 E= 1.215529D+00
MO Center= 5.9D-01, 1.9D-08, 2.2D-08, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 49.149059 1 Ag s 34 -13.526622 1 Ag dyy
36 -13.517415 1 Ag dzz 31 -12.569358 1 Ag dxx
25 -6.461453 1 Ag dxx 28 -6.210640 1 Ag dyy
30 -6.208027 1 Ag dzz 4 -5.003732 1 Ag s
60 -3.082399 2 O s 6 -2.178120 1 Ag s
Vector 41 Occ=0.000000D+00 E= 1.223114D+00
MO Center= 1.1D+00, -1.1D-08, -1.3D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.150438 2 O dxz 12 -1.013033 1 Ag pz
71 0.967865 2 O dxy 11 -0.852267 1 Ag py
15 0.764757 1 Ag pz 14 0.643392 1 Ag py
33 0.570546 1 Ag dxz 32 0.480001 1 Ag dxy
9 0.445114 1 Ag pz 8 0.374476 1 Ag py
Vector 42 Occ=0.000000D+00 E= 1.245526D+00
MO Center= 5.2D-01, 3.0D-09, 2.4D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.460468 1 Ag py 12 -1.228689 1 Ag pz
14 -0.992817 1 Ag py 71 -0.851426 2 O dxy
15 0.835256 1 Ag pz 72 0.716308 2 O dxz
8 -0.668422 1 Ag py 9 0.562343 1 Ag pz
32 -0.429861 1 Ag dxy 33 0.361644 1 Ag dxz
Vector 43 Occ=0.000000D+00 E= 1.256492D+00
MO Center= 1.3D-01, 1.2D-08, 1.4D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.514276 1 Ag pz 11 1.273959 1 Ag py
15 -0.822900 1 Ag pz 9 -0.745359 1 Ag pz
72 0.697832 2 O dxz 14 -0.692305 1 Ag py
8 -0.627070 1 Ag py 71 0.587090 2 O dxy
18 0.346239 1 Ag pz 33 0.322897 1 Ag dxz
Vector 44 Occ=0.000000D+00 E= 1.276976D+00
MO Center= 7.4D-01, 2.0D-09, 9.6D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.089663 1 Ag py 71 1.039554 2 O dxy
12 -0.916736 1 Ag pz 72 -0.874578 2 O dxz
8 -0.553782 1 Ag py 14 -0.520555 1 Ag py
32 0.497480 1 Ag dxy 9 0.465898 1 Ag pz
15 0.437944 1 Ag pz 33 -0.418530 1 Ag dxz
Vector 45 Occ=0.000000D+00 E= 1.547764D+00
MO Center= -2.3D-01, 1.6D-09, 1.8D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 7.064201 1 Ag s 31 -2.370534 1 Ag dxx
10 -1.623961 1 Ag px 34 -1.601716 1 Ag dyy
36 -1.596992 1 Ag dzz 30 -1.522779 1 Ag dzz
28 -1.511748 1 Ag dyy 19 -1.093943 1 Ag dxx
13 0.858246 1 Ag px 7 0.748907 1 Ag px
Vector 46 Occ=0.000000D+00 E= 1.722877D+00
MO Center= -2.9D-01, -1.9D-09, -3.0D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.344810 1 Ag dyy 30 -1.345356 1 Ag dzz
22 -0.928429 1 Ag dyy 24 0.928266 1 Ag dzz
34 -0.620778 1 Ag dyy 36 0.620267 1 Ag dzz
29 0.485985 1 Ag dyz 23 -0.335417 1 Ag dyz
35 -0.224199 1 Ag dyz 73 0.044349 2 O dyy
Vector 47 Occ=0.000000D+00 E= 1.723017D+00
MO Center= -2.9D-01, -2.5D-09, -4.1D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.689342 1 Ag dyz 23 -1.856112 1 Ag dyz
35 -1.240754 1 Ag dyz 28 -0.283046 1 Ag dyy
30 0.202802 1 Ag dzz 24 -0.179687 1 Ag dzz
5 0.171609 1 Ag s 22 0.155632 1 Ag dyy
36 -0.149548 1 Ag dzz 74 0.089684 2 O dyz
Vector 48 Occ=0.000000D+00 E= 1.777320D+00
MO Center= -2.1D-01, -2.2D-09, -2.7D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.133971 1 Ag dxz 26 1.795329 1 Ag dxy
21 -1.436265 1 Ag dxz 20 -1.208343 1 Ag dxy
33 -1.073465 1 Ag dxz 32 -0.903116 1 Ag dxy
63 0.212415 2 O pz 72 0.202350 2 O dxz
62 0.178706 2 O py 71 0.170239 2 O dxy
Vector 49 Occ=0.000000D+00 E= 1.787555D+00
MO Center= -2.0D-01, -1.2D-09, -2.3D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.130756 1 Ag dxy 27 -1.792625 1 Ag dxz
20 -1.433143 1 Ag dxy 21 1.205717 1 Ag dxz
32 -1.067796 1 Ag dxy 33 0.898347 1 Ag dxz
71 0.213971 2 O dxy 62 0.210823 2 O py
72 -0.180016 2 O dxz 63 -0.177367 2 O pz
Vector 50 Occ=0.000000D+00 E= 2.072107D+00
MO Center= 8.6D-02, -4.7D-09, -5.4D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.568573 1 Ag s 34 -2.628568 1 Ag dyy
36 -2.627978 1 Ag dzz 25 -2.398517 1 Ag dxx
4 -2.098679 1 Ag s 60 -1.388463 2 O s
31 -1.326410 1 Ag dxx 10 -1.121913 1 Ag px
13 0.952462 1 Ag px 56 0.834131 2 O s
Vector 51 Occ=0.000000D+00 E= 2.237193D+00
MO Center= -2.9D-01, 4.8D-10, 4.7D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.907303 1 Ag fxyy 42 -1.907290 1 Ag fxzz
41 0.666332 1 Ag fxyz
Vector 52 Occ=0.000000D+00 E= 2.237271D+00
MO Center= -2.9D-01, 3.3D-10, 3.7D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.812919 1 Ag fxyz 42 0.339889 1 Ag fxzz
40 -0.326154 1 Ag fxyy 5 0.178980 1 Ag s
4 -0.096391 1 Ag s 56 0.077412 2 O s
25 -0.059255 1 Ag dxx 34 -0.058546 1 Ag dyy
36 -0.057875 1 Ag dzz 10 -0.040931 1 Ag px
Vector 53 Occ=0.000000D+00 E= 2.242307D+00
MO Center= -2.9D-01, -6.3D-10, -8.4D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.086796 1 Ag fyzz 44 1.264189 1 Ag fyyz
43 -0.588363 1 Ag fyyy 39 -0.378757 1 Ag fxxz
38 -0.318616 1 Ag fxxy 46 -0.293919 1 Ag fzzz
72 -0.038081 2 O dxz 71 -0.032034 2 O dxy
Vector 54 Occ=0.000000D+00 E= 2.242571D+00
MO Center= -2.9D-01, -7.4D-10, -1.1D-09, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.989260 1 Ag fyyz 45 -1.130519 1 Ag fyzz
46 -0.724867 1 Ag fzzz 43 0.450288 1 Ag fyyy
38 -0.214550 1 Ag fxxy 39 0.180467 1 Ag fxxz
Vector 55 Occ=0.000000D+00 E= 2.256684D+00
MO Center= -2.5D-01, 1.1D-09, 1.3D-09, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.827994 1 Ag fxxz 38 1.537910 1 Ag fxxy
46 -0.531240 1 Ag fzzz 43 -0.517967 1 Ag fyyy
44 -0.206684 1 Ag fyyz 72 0.179506 2 O dxz
71 0.151020 2 O dxy 59 -0.100211 2 O pz
58 -0.084308 2 O py 33 0.081800 1 Ag dxz
Vector 56 Occ=0.000000D+00 E= 2.267384D+00
MO Center= -2.4D-01, -4.6D-10, -9.2D-10, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.854207 1 Ag fxxy 39 -1.559960 1 Ag fxxz
44 0.621381 1 Ag fyyz 45 -0.594543 1 Ag fyzz
43 -0.409927 1 Ag fyyy 46 0.304479 1 Ag fzzz
71 0.186590 2 O dxy 72 -0.156980 2 O dxz
58 -0.102727 2 O py 59 0.086425 2 O pz
Vector 57 Occ=0.000000D+00 E= 2.498140D+00
MO Center= 3.1D-01, 4.3D-09, 4.1D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.836100 2 O s 4 -3.044812 1 Ag s
5 -1.302783 1 Ag s 40 1.205543 1 Ag fxyy
42 1.194016 1 Ag fxzz 73 -1.198838 2 O dyy
75 -1.196707 2 O dzz 19 1.096312 1 Ag dxx
57 -1.057460 2 O px 3 0.942957 1 Ag s
Vector 58 Occ=0.000000D+00 E= 2.698011D+00
MO Center= 1.5D+00, -2.3D-09, -2.5D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.780732 2 O s 4 2.579591 1 Ag s
70 -2.229492 2 O dxx 5 2.202270 1 Ag s
60 -2.188195 2 O s 73 -2.195434 2 O dyy
75 -2.193377 2 O dzz 3 -0.902207 1 Ag s
19 -0.874483 1 Ag dxx 52 -0.770801 2 O s
Vector 59 Occ=0.000000D+00 E= 2.960066D+00
MO Center= -3.4D-01, -6.2D-10, -2.0D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 14.612456 1 Ag s 5 13.574724 1 Ag s
3 -4.817899 1 Ag s 22 -4.411603 1 Ag dyy
24 -4.411330 1 Ag dzz 25 -4.336581 1 Ag dxx
19 -4.090315 1 Ag dxx 28 -3.660539 1 Ag dyy
30 -3.661129 1 Ag dzz 34 -3.152616 1 Ag dyy
Vector 60 Occ=0.000000D+00 E= 4.594203D+00
MO Center= 1.7D+00, 4.5D-09, 5.3D-09, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.180642 2 O pz 54 0.993408 2 O py
51 -0.974073 2 O pz 50 -0.819597 2 O py
59 -0.706056 2 O pz 58 -0.594085 2 O py
63 0.291966 2 O pz 62 0.245664 2 O py
18 -0.078670 1 Ag pz 17 -0.066194 1 Ag py
Vector 61 Occ=0.000000D+00 E= 4.627424D+00
MO Center= 1.7D+00, 7.2D-11, 3.1D-11, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.184403 2 O py 55 -0.996571 2 O pz
50 -0.971949 2 O py 51 0.817811 2 O pz
58 -0.706539 2 O py 59 0.594491 2 O pz
62 0.291620 2 O py 63 -0.245372 2 O pz
17 -0.078431 1 Ag py 18 0.065993 1 Ag pz
Vector 62 Occ=0.000000D+00 E= 4.716864D+00
MO Center= 1.7D+00, -3.2D-09, -3.9D-09, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.379023 1 Ag s 53 1.627533 2 O px
31 -1.605759 1 Ag dxx 57 -1.340428 2 O px
49 -1.257494 2 O px 56 1.222554 2 O s
34 -1.171807 1 Ag dyy 36 -1.171859 1 Ag dzz
4 -0.878480 1 Ag s 28 -0.588319 1 Ag dyy
Vector 63 Occ=0.000000D+00 E= 5.290451D+00
MO Center= -2.9D-01, 6.6D-10, 7.8D-10, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -1.693025 1 Ag fxxz 44 -1.690832 1 Ag fyyz
46 -1.692378 1 Ag fzzz 12 1.584989 1 Ag pz
38 -1.424349 1 Ag fxxy 43 -1.424143 1 Ag fyyy
45 -1.421489 1 Ag fyzz 11 1.333458 1 Ag py
9 1.278520 1 Ag pz 8 1.075624 1 Ag py
Vector 64 Occ=0.000000D+00 E= 5.304435D+00
MO Center= -2.9D-01, 8.2D-11, -1.5D-10, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -1.692446 1 Ag fxxy 43 -1.691662 1 Ag fyyy
45 -1.693205 1 Ag fyzz 11 1.584027 1 Ag py
39 1.423862 1 Ag fxxz 44 1.425513 1 Ag fyyz
46 1.422865 1 Ag fzzz 12 -1.332649 1 Ag pz
8 1.278907 1 Ag py 9 -1.075950 1 Ag pz
Vector 65 Occ=0.000000D+00 E= 5.542149D+00
MO Center= -9.3D-02, -1.3D-09, -1.6D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.532490 1 Ag s 10 -2.360660 1 Ag px
40 2.255537 1 Ag fxyy 42 2.254928 1 Ag fxzz
37 2.206255 1 Ag fxxx 7 -1.547804 1 Ag px
13 1.225134 1 Ag px 34 -1.143026 1 Ag dyy
36 -1.143115 1 Ag dzz 25 -0.961547 1 Ag dxx
Vector 66 Occ=0.000000D+00 E= 6.343075D+00
MO Center= 1.7D+00, 6.8D-10, 8.1D-10, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.960166 2 O dyy 69 -0.960142 2 O dzz
73 -0.449575 2 O dyy 75 0.449562 2 O dzz
68 0.334311 2 O dyz 74 -0.156533 2 O dyz
34 0.034018 1 Ag dyy 36 -0.034029 1 Ag dzz
Vector 67 Occ=0.000000D+00 E= 6.354520D+00
MO Center= 1.7D+00, 3.3D-10, 3.9D-10, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.918648 2 O dyz 74 -0.897515 2 O dyz
69 0.195910 2 O dzz 67 -0.138113 2 O dyy
75 -0.092315 2 O dzz 35 0.067886 1 Ag dyz
73 0.063936 2 O dyy 4 0.047911 1 Ag s
10 -0.044856 1 Ag px 5 0.043460 1 Ag s
Vector 68 Occ=0.000000D+00 E= 6.399160D+00
MO Center= 1.7D+00, 1.6D-09, 1.9D-09, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.498872 2 O dxz 65 1.261032 2 O dxy
72 -0.750173 2 O dxz 71 -0.631136 2 O dxy
33 -0.132634 1 Ag dxz 32 -0.111587 1 Ag dxy
44 0.077209 1 Ag fyyz 46 0.077268 1 Ag fzzz
43 0.065020 1 Ag fyyy 45 0.064919 1 Ag fyzz
Vector 69 Occ=0.000000D+00 E= 6.438737D+00
MO Center= 1.7D+00, -5.0D-10, -6.0D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.498905 2 O dxy 66 -1.261060 2 O dxz
71 -0.749668 2 O dxy 72 0.630711 2 O dxz
32 -0.132048 1 Ag dxy 33 0.111095 1 Ag dxz
43 0.076014 1 Ag fyyy 45 0.076071 1 Ag fyzz
44 -0.064038 1 Ag fyyz 46 -0.063940 1 Ag fzzz
Vector 70 Occ=0.000000D+00 E= 6.752576D+00
MO Center= 1.6D+00, -1.3D-09, -1.6D-09, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -1.139591 2 O dxx 4 1.113106 1 Ag s
56 0.951257 2 O s 10 -0.821175 1 Ag px
25 -0.638604 1 Ag dxx 40 0.641567 1 Ag fxyy
42 0.641313 1 Ag fxzz 70 0.608363 2 O dxx
57 -0.597515 2 O px 67 0.582191 2 O dyy
Vector 71 Occ=0.000000D+00 E= 9.196264D+00
MO Center= -3.5D-01, -8.9D-10, -9.0D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 32.856338 1 Ag s 19 -13.734226 1 Ag dxx
22 -13.796626 1 Ag dyy 24 -13.796520 1 Ag dzz
2 -11.770031 1 Ag s 5 9.391989 1 Ag s
25 -3.979809 1 Ag dxx 3 3.859847 1 Ag s
28 -3.809473 1 Ag dyy 30 -3.809556 1 Ag dzz
Vector 72 Occ=0.000000D+00 E= 1.707097D+01
MO Center= 1.7D+00, 9.6D-11, 9.4D-11, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 7.995860 2 O s 56 4.899165 2 O s
64 -3.287177 2 O dxx 67 -3.283443 2 O dyy
69 -3.282902 2 O dzz 70 -2.450262 2 O dxx
73 -2.460633 2 O dyy 75 -2.460903 2 O dzz
48 -1.980126 2 O s 60 -1.210770 2 O s
Vector 73 Occ=0.000000D+00 E= 4.587996D+01
MO Center= -3.1D-01, 6.9D-11, 6.9D-11, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 19.934587 1 Ag s 2 -12.092489 1 Ag s
19 -9.255760 1 Ag dxx 22 -9.282503 1 Ag dyy
24 -9.282510 1 Ag dzz 5 6.574473 1 Ag s
3 5.675019 1 Ag s 1 3.996275 1 Ag s
25 -2.403477 1 Ag dxx 28 -2.322845 1 Ag dyy
Vector 74 Occ=0.000000D+00 E= 6.516660D+01
MO Center= 1.7D+00, 1.9D-11, 1.9D-11, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 5.345930 2 O s 56 4.604769 2 O s
48 -4.210329 2 O s 47 2.684865 2 O s
64 -2.215492 2 O dxx 67 -2.211383 2 O dyy
69 -2.211377 2 O dzz 73 -2.099090 2 O dyy
75 -2.099101 2 O dzz 70 -2.085038 2 O dxx
Vector 75 Occ=0.000000D+00 E= 1.128986D+02
MO Center= -2.9D-01, 5.6D-12, 5.6D-12, r^2= 5.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 7.179994 1 Ag s 2 -5.273654 1 Ag s
19 -3.387280 1 Ag dxx 22 -3.396066 1 Ag dyy
24 -3.396067 1 Ag dzz 1 3.173765 1 Ag s
3 2.325582 1 Ag s 5 2.248179 1 Ag s
25 -0.839053 1 Ag dxx 28 -0.812098 1 Ag dyy
center of mass
--------------
x = -0.05889855 y = 0.00000000 z = -0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 196.866596609519 0.000000000000
0.000000000000 0.000000000000 196.866596609519
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -13.000000 -13.000000 27.000000
1 1 0 0 -0.787491 -8.035992 -8.035992 15.284494
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 -13.795491 -51.052427 -51.052427 88.309363
2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000
2 1 0 1 -0.000001 -0.000000 -0.000000 -0.000000
2 0 2 0 -15.121822 -7.560911 -7.560911 0.000000
2 0 1 1 0.711944 0.355972 0.355972 0.000000
2 0 0 2 -14.874515 -7.437258 -7.437258 0.000000
Line search:
step= 1.00 grad=-5.0D-06 hess= 2.5D-08 energy= -221.764004 mode=restrict
new step= 4.00 predicted energy= -221.764019
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 1
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Ag 47.0000 -0.29316890 0.00000000 -0.00000000
2 O 8.0000 1.70325999 0.00000000 -0.00000000
Atomic Mass
-----------
Ag 106.905090
O 15.994910
Effective nuclear repulsion energy (a.u.) 99.6632772364
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.2888602866 0.0000000000 -0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Ag1O1 charge=1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ag Def2-TZVP 14 46 6s4p3d1f
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 26
Alpha electrons : 13
Beta electrons : 13
Charge : 1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 75
number of shells: 25
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.
--- ---------- --------- --------- ---------
Ag 1.60 123 10.0 590
O 0.60 49 10.0 434
Grid pruning is: on
Number of quadrature shells: 172
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=Ag1O1 charge=1 mult=1
Time after variat. SCF: 22.0
Time prior to 1st pass: 22.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62241932
Stack Space remaining (MW): 62.26 62258708
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -221.7640041824 -2.62D+02 2.10D-04 3.01D-04 22.5
d= 0,ls=0.0,diis 2 -221.7639994847 4.70D-06 3.87D-04 1.06D-04 22.9
d= 0,ls=0.0,diis 3 -221.7639439318 5.56D-05 2.77D-04 6.44D-04 23.4
d= 0,ls=0.0,diis 4 -221.7640105234 -6.66D-05 5.82D-06 1.10D-07 23.8
d= 0,ls=0.0,diis 5 -221.7640105231 2.58D-10 3.12D-06 9.02D-08 24.3
Total DFT energy = -221.764010523103
One electron energy = -436.329725442519
Coulomb energy = 196.641076622728
Exchange-Corr. energy = -22.364771649951
Nuclear repulsion energy = 40.289409946639
Numeric. integr. density = 25.999994457032
Total iterative time = 2.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.952724D+01
MO Center= 1.7D+00, -1.5D-11, -1.8D-11, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.552618 2 O s 48 0.464126 2 O s
56 0.025232 2 O s
Vector 2 Occ=2.000000D+00 E=-4.081333D+00
MO Center= -3.0D-01, -8.9D-10, -6.2D-10, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.939954 1 Ag s 2 -0.722428 1 Ag s
4 0.411330 1 Ag s 1 0.200121 1 Ag s
Vector 3 Occ=2.000000D+00 E=-2.679248D+00
MO Center= -2.9D-01, 1.6D-08, 1.9D-08, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.884803 1 Ag px 10 0.156246 1 Ag px
Vector 4 Occ=2.000000D+00 E=-2.677790D+00
MO Center= -3.0D-01, -1.2D-08, -1.5D-08, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.678048 1 Ag pz 8 0.570409 1 Ag py
12 0.119404 1 Ag pz 11 0.100449 1 Ag py
Vector 5 Occ=2.000000D+00 E=-2.663183D+00
MO Center= -3.0D-01, 9.2D-10, 5.5D-10, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.677814 1 Ag py 9 -0.570212 1 Ag pz
11 0.120166 1 Ag py 12 -0.101090 1 Ag pz
Vector 6 Occ=2.000000D+00 E=-1.217609D+00
MO Center= 1.6D+00, -2.6D-09, -3.0D-09, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.617006 2 O s 56 0.425949 2 O s
48 -0.200214 2 O s 47 -0.129845 2 O s
5 0.060328 1 Ag s 7 -0.059809 1 Ag px
19 0.048132 1 Ag dxx 57 -0.048142 2 O px
3 -0.047267 1 Ag s 53 -0.037656 2 O px
Vector 7 Occ=2.000000D+00 E=-7.171323D-01
MO Center= 6.2D-01, 3.6D-09, 4.2D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.480256 1 Ag dxx 53 -0.285269 2 O px
25 0.280785 1 Ag dxx 24 -0.246423 1 Ag dzz
22 -0.232303 1 Ag dyy 57 -0.230395 2 O px
49 -0.195632 2 O px 5 0.171951 1 Ag s
30 -0.148566 1 Ag dzz 28 -0.140687 1 Ag dyy
Vector 8 Occ=2.000000D+00 E=-6.832786D-01
MO Center= 1.5D-01, 3.9D-09, 4.5D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.752174 1 Ag dxy 21 -0.632710 1 Ag dxz
26 0.436945 1 Ag dxy 27 -0.367547 1 Ag dxz
32 0.178573 1 Ag dxy 54 0.156238 2 O py
33 -0.150211 1 Ag dxz 55 -0.131425 2 O pz
58 0.130251 2 O py 59 -0.109564 2 O pz
Vector 9 Occ=2.000000D+00 E=-6.804733D-01
MO Center= 1.3D-02, 9.0D-09, 1.1D-08, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.785666 1 Ag dxz 20 0.660884 1 Ag dxy
27 0.457984 1 Ag dxz 26 0.385245 1 Ag dxy
33 0.189609 1 Ag dxz 32 0.159495 1 Ag dxy
55 0.124626 2 O pz 59 0.107994 2 O pz
54 0.104832 2 O py 58 0.090842 2 O py
Vector 10 Occ=2.000000D+00 E=-6.632916D-01
MO Center= -2.8D-01, -4.7D-09, -5.5D-09, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.116617 1 Ag dyz 29 0.641283 1 Ag dyz
35 0.254130 1 Ag dyz 24 0.097523 1 Ag dzz
22 -0.096259 1 Ag dyy 28 -0.055773 1 Ag dyy
30 0.055517 1 Ag dzz 5 0.044849 1 Ag s
53 -0.041023 2 O px 57 -0.035456 2 O px
Vector 11 Occ=2.000000D+00 E=-6.632641D-01
MO Center= -2.9D-01, -3.8D-09, -4.4D-09, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.561152 1 Ag dyy 24 -0.561153 1 Ag dzz
28 0.322175 1 Ag dyy 30 -0.322176 1 Ag dzz
23 0.194770 1 Ag dyz 34 0.127454 1 Ag dyy
36 -0.127453 1 Ag dzz 29 0.111825 1 Ag dyz
35 0.044237 1 Ag dyz
Vector 12 Occ=2.000000D+00 E=-5.976551D-01
MO Center= 1.2D+00, 1.4D-09, 1.3D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.445225 1 Ag dxy 21 -0.374534 1 Ag dxz
54 -0.318141 2 O py 58 -0.280917 2 O py
55 0.267631 2 O pz 26 0.250064 1 Ag dxy
59 0.236317 2 O pz 50 -0.222468 2 O py
27 -0.210360 1 Ag dxz 51 0.187147 2 O pz
Vector 13 Occ=2.000000D+00 E=-5.915521D-01
MO Center= 6.7D-01, -1.7D-08, -2.0D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.432229 1 Ag dxx 5 -0.389702 1 Ag s
53 0.322868 2 O px 57 0.312169 2 O px
22 -0.238653 1 Ag dyy 25 0.238152 1 Ag dxx
24 -0.225230 1 Ag dzz 49 0.226241 2 O px
3 0.172081 1 Ag s 31 0.166416 1 Ag dxx
Vector 14 Occ=0.000000D+00 E=-5.278315D-01
MO Center= 1.4D+00, 2.6D-08, 3.1D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.376510 1 Ag dxz 55 -0.325799 2 O pz
20 0.316735 1 Ag dxy 59 -0.299668 2 O pz
54 -0.274072 2 O py 58 -0.252089 2 O py
51 -0.221057 2 O pz 27 0.211540 1 Ag dxz
50 -0.185960 2 O py 26 0.177956 1 Ag dxy
Vector 15 Occ=0.000000D+00 E=-3.689397D-01
MO Center= -7.0D-01, 7.4D-09, 1.0D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.152674 1 Ag s 3 -0.386619 1 Ag s
4 -0.342720 1 Ag s 2 0.235861 1 Ag s
13 -0.198073 1 Ag px 6 0.194720 1 Ag s
57 0.161369 2 O px 56 -0.149682 2 O s
53 0.142598 2 O px 7 0.125123 1 Ag px
Vector 16 Occ=0.000000D+00 E=-2.161209D-01
MO Center= -3.6D-01, -3.6D-09, -4.3D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.496045 1 Ag pz 14 0.417290 1 Ag py
18 0.398346 1 Ag pz 17 0.335098 1 Ag py
9 -0.191477 1 Ag pz 8 -0.161076 1 Ag py
55 -0.078760 2 O pz 59 -0.075395 2 O pz
54 -0.066255 2 O py 58 -0.063425 2 O py
Vector 17 Occ=0.000000D+00 E=-2.110840D-01
MO Center= -3.8D-01, 6.8D-09, 7.6D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.483651 1 Ag py 17 0.411601 1 Ag py
15 -0.406859 1 Ag pz 18 -0.346253 1 Ag pz
8 -0.189192 1 Ag py 9 0.159153 1 Ag pz
54 -0.070600 2 O py 58 -0.065609 2 O py
55 0.059391 2 O pz 59 0.055192 2 O pz
Vector 18 Occ=0.000000D+00 E=-1.601993D-01
MO Center= 1.2D-01, -2.4D-08, -2.9D-08, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.923079 1 Ag px 6 0.591774 1 Ag s
13 0.499672 1 Ag px 60 -0.376088 2 O s
56 -0.285708 2 O s 52 -0.185530 2 O s
7 -0.149324 1 Ag px 19 0.143105 1 Ag dxx
57 0.135768 2 O px 5 -0.115602 1 Ag s
Vector 19 Occ=0.000000D+00 E=-8.320127D-02
MO Center= -8.9D-01, 2.8D-08, 3.3D-08, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.620305 1 Ag s 6 -2.138196 1 Ag s
31 -0.795667 1 Ag dxx 34 -0.764331 1 Ag dyy
36 -0.763929 1 Ag dzz 28 -0.440410 1 Ag dyy
30 -0.440166 1 Ag dzz 25 -0.399155 1 Ag dxx
3 -0.397124 1 Ag s 4 -0.267640 1 Ag s
Vector 20 Occ=0.000000D+00 E=-9.125638D-03
MO Center= 4.8D-01, 3.5D-08, 4.2D-08, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.991487 1 Ag pz 14 0.834009 1 Ag py
18 -0.744593 1 Ag pz 17 -0.626318 1 Ag py
63 -0.416537 2 O pz 62 -0.350405 2 O py
9 -0.174807 1 Ag pz 8 -0.147042 1 Ag py
12 -0.115290 1 Ag pz 59 0.110924 2 O pz
Vector 21 Occ=0.000000D+00 E=-8.077734D-03
MO Center= 2.2D+00, -1.2D-07, -1.4D-07, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.078801 2 O px 60 0.830287 2 O s
56 -0.684103 2 O s 6 -0.562896 1 Ag s
31 0.363201 1 Ag dxx 13 -0.329560 1 Ag px
57 -0.323876 2 O px 5 0.148533 1 Ag s
53 -0.134332 2 O px 4 0.121570 1 Ag s
Vector 22 Occ=0.000000D+00 E=-4.872170D-03
MO Center= 4.3D-01, 7.2D-10, 1.4D-09, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.003512 1 Ag py 15 -0.844147 1 Ag pz
17 -0.755534 1 Ag py 18 0.635571 1 Ag pz
62 -0.399169 2 O py 63 0.335733 2 O pz
8 -0.176299 1 Ag py 9 0.148302 1 Ag pz
11 -0.120031 1 Ag py 58 0.106878 2 O py
Vector 23 Occ=0.000000D+00 E= 5.798000D-03
MO Center= 6.4D-01, 1.2D-07, 1.5D-07, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.020350 2 O pz 62 0.858280 2 O py
18 -0.824346 1 Ag pz 17 -0.693453 1 Ag py
15 0.345015 1 Ag pz 59 -0.321521 2 O pz
14 0.290257 1 Ag py 58 -0.270452 2 O py
33 0.134817 1 Ag dxz 21 -0.117930 1 Ag dxz
Vector 24 Occ=0.000000D+00 E= 9.729320D-03
MO Center= 6.9D-01, 6.4D-12, 1.5D-09, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 1.035004 2 O py 63 -0.870634 2 O pz
17 -0.812141 1 Ag py 18 0.683139 1 Ag pz
14 0.333637 1 Ag py 58 -0.323910 2 O py
15 -0.280628 1 Ag pz 59 0.272470 2 O pz
32 0.119504 1 Ag dxy 20 -0.115259 1 Ag dxy
Vector 25 Occ=0.000000D+00 E= 2.998090D-02
MO Center= -2.5D-01, -4.8D-08, -5.9D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 3.341448 2 O s 16 -1.963141 1 Ag px
56 -1.864708 2 O s 6 -1.484241 1 Ag s
13 0.799960 1 Ag px 61 -0.567421 2 O px
5 -0.490424 1 Ag s 7 -0.198800 1 Ag px
57 0.193123 2 O px 73 0.176835 2 O dyy
Vector 26 Occ=0.000000D+00 E= 1.053497D-01
MO Center= 1.1D+00, 1.1D-08, 1.3D-08, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 3.640002 2 O s 61 -2.273606 2 O px
13 -1.906399 1 Ag px 56 -1.440287 2 O s
6 -0.997105 1 Ag s 34 -0.648553 1 Ag dyy
36 -0.649806 1 Ag dzz 5 -0.484963 1 Ag s
31 -0.328604 1 Ag dxx 25 -0.295481 1 Ag dxx
Vector 27 Occ=0.000000D+00 E= 1.507933D-01
MO Center= -2.9D-01, -7.2D-09, -8.6D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.976483 1 Ag dyy 36 -0.976564 1 Ag dzz
35 0.330090 1 Ag dyz 28 -0.317173 1 Ag dyy
30 0.317194 1 Ag dzz 22 -0.248677 1 Ag dyy
24 0.248706 1 Ag dzz 29 -0.107216 1 Ag dyz
23 -0.084065 1 Ag dyz
Vector 28 Occ=0.000000D+00 E= 1.509123D-01
MO Center= -2.9D-01, -7.2D-09, -8.8D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.952676 1 Ag dyz 29 -0.634327 1 Ag dyz
23 -0.497148 1 Ag dyz 36 0.173777 1 Ag dzz
34 -0.156247 1 Ag dyy 30 -0.055930 1 Ag dzz
28 0.051279 1 Ag dyy 24 -0.045181 1 Ag dzz
74 0.044619 2 O dyz 22 0.038841 1 Ag dyy
Vector 29 Occ=0.000000D+00 E= 2.225859D-01
MO Center= -7.5D-03, 1.3D-09, 1.6D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.763328 1 Ag dxz 32 1.483394 1 Ag dxy
63 -0.582963 2 O pz 27 -0.498339 1 Ag dxz
62 -0.490416 2 O py 26 -0.419226 1 Ag dxy
21 -0.381529 1 Ag dxz 20 -0.320960 1 Ag dxy
18 0.301246 1 Ag pz 17 0.253423 1 Ag py
Vector 30 Occ=0.000000D+00 E= 2.296906D-01
MO Center= -5.4D-03, -1.5D-09, -3.3D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.767293 1 Ag dxy 33 -1.486730 1 Ag dxz
62 -0.577657 2 O py 26 -0.498141 1 Ag dxy
63 0.485951 2 O pz 27 0.419060 1 Ag dxz
20 -0.378187 1 Ag dxy 21 0.318148 1 Ag dxz
17 0.292811 1 Ag py 18 -0.246326 1 Ag pz
Vector 31 Occ=0.000000D+00 E= 3.390205D-01
MO Center= -5.3D-02, -1.0D-08, -1.1D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.824368 1 Ag s 31 -3.912807 1 Ag dxx
60 3.236233 2 O s 13 -2.338776 1 Ag px
6 -1.762998 1 Ag s 28 -1.194847 1 Ag dyy
30 -1.194553 1 Ag dzz 61 -1.038087 2 O px
56 0.972822 2 O s 57 -0.954552 2 O px
Vector 32 Occ=0.000000D+00 E= 5.646990D-01
MO Center= -2.5D-01, -7.2D-09, -6.2D-09, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.479599 1 Ag s 31 2.088120 1 Ag dxx
60 -1.731146 2 O s 13 1.644085 1 Ag px
56 -1.422498 2 O s 5 1.210550 1 Ag s
25 -1.117613 1 Ag dxx 2 -1.034509 1 Ag s
61 1.032907 2 O px 28 -0.969909 1 Ag dyy
Vector 33 Occ=0.000000D+00 E= 7.075934D-01
MO Center= 1.8D+00, -3.0D-08, -4.2D-08, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.735336 2 O s 5 4.989978 1 Ag s
60 -3.776043 2 O s 52 -2.415127 2 O s
31 -1.256786 1 Ag dxx 34 -1.217806 1 Ag dyy
36 -1.218077 1 Ag dzz 73 -1.126625 2 O dyy
75 -1.123270 2 O dzz 70 -1.099712 2 O dxx
Vector 34 Occ=0.000000D+00 E= 7.595977D-01
MO Center= 1.6D+00, 5.3D-08, 6.3D-08, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.336109 2 O pz 58 1.124061 2 O py
63 -0.728216 2 O pz 55 -0.628349 2 O pz
62 -0.612644 2 O py 54 -0.528625 2 O py
18 0.221243 1 Ag pz 33 -0.219228 1 Ag dxz
51 -0.203510 2 O pz 17 0.186131 1 Ag py
Vector 35 Occ=0.000000D+00 E= 7.767008D-01
MO Center= 1.6D+00, -2.9D-09, 1.8D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.338027 2 O py 59 -1.125675 2 O pz
62 -0.723209 2 O py 54 -0.620621 2 O py
63 0.608431 2 O pz 55 0.522126 2 O pz
17 0.219481 1 Ag py 32 -0.219904 1 Ag dxy
50 -0.202412 2 O py 18 -0.184648 1 Ag pz
Vector 36 Occ=0.000000D+00 E= 8.364909D-01
MO Center= 1.4D+00, -2.8D-08, -3.2D-08, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 21.971930 1 Ag s 34 -6.292974 1 Ag dyy
36 -6.292278 1 Ag dzz 31 -5.073135 1 Ag dxx
56 -3.035807 2 O s 28 -2.740576 1 Ag dyy
30 -2.740485 1 Ag dzz 4 -2.704926 1 Ag s
25 -2.546724 1 Ag dxx 57 2.226125 2 O px
Vector 37 Occ=0.000000D+00 E= 9.903999D-01
MO Center= -3.1D-01, -1.3D-08, -1.2D-08, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 58.800789 1 Ag s 31 -16.852252 1 Ag dxx
34 -16.451194 1 Ag dyy 36 -16.449836 1 Ag dzz
28 -7.981403 1 Ag dyy 30 -7.981673 1 Ag dzz
25 -7.901517 1 Ag dxx 4 -4.744346 1 Ag s
6 -3.754591 1 Ag s 19 -2.757606 1 Ag dxx
Vector 38 Occ=0.000000D+00 E= 1.182713D+00
MO Center= 1.7D+00, 5.9D-10, 7.1D-10, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.850308 2 O dyy 75 -0.850300 2 O dzz
74 0.295523 2 O dyz 34 -0.082884 1 Ag dyy
36 0.082469 1 Ag dzz 22 0.041413 1 Ag dyy
24 -0.041470 1 Ag dzz 40 0.032718 1 Ag fxyy
42 -0.032711 1 Ag fxzz 35 -0.028734 1 Ag dyz
Vector 39 Occ=0.000000D+00 E= 1.184032D+00
MO Center= 1.5D+00, -1.5D-10, -1.2D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 19.330592 1 Ag s 36 -5.348729 1 Ag dzz
34 -5.321597 1 Ag dyy 31 -4.966789 1 Ag dxx
25 -2.537263 1 Ag dxx 28 -2.448075 1 Ag dyy
30 -2.453141 1 Ag dzz 4 -1.943613 1 Ag s
74 1.601381 2 O dyz 60 -1.038069 2 O s
Vector 40 Occ=0.000000D+00 E= 1.216336D+00
MO Center= 6.0D-01, 2.1D-08, 2.4D-08, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 48.964998 1 Ag s 34 -13.479858 1 Ag dyy
36 -13.470935 1 Ag dzz 31 -12.509349 1 Ag dxx
25 -6.446912 1 Ag dxx 28 -6.187015 1 Ag dyy
30 -6.184326 1 Ag dzz 4 -4.971325 1 Ag s
60 -3.078331 2 O s 6 -2.166446 1 Ag s
Vector 41 Occ=0.000000D+00 E= 1.225035D+00
MO Center= 1.2D+00, -1.2D-08, -1.4D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.161223 2 O dxz 12 -0.992182 1 Ag pz
71 0.976873 2 O dxy 11 -0.834669 1 Ag py
15 0.751946 1 Ag pz 14 0.632572 1 Ag py
33 0.571632 1 Ag dxz 32 0.480883 1 Ag dxy
9 0.434828 1 Ag pz 8 0.365797 1 Ag py
Vector 42 Occ=0.000000D+00 E= 1.247397D+00
MO Center= 4.8D-01, 3.4D-09, 2.9D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.481768 1 Ag py 12 -1.246530 1 Ag pz
14 -1.001864 1 Ag py 15 0.842813 1 Ag pz
71 -0.832115 2 O dxy 72 0.700014 2 O dxz
8 -0.679212 1 Ag py 9 0.571384 1 Ag pz
32 -0.417875 1 Ag dxy 33 0.351536 1 Ag dxz
Vector 43 Occ=0.000000D+00 E= 1.255861D+00
MO Center= 1.1D-01, 1.2D-08, 1.4D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.528246 1 Ag pz 11 1.285629 1 Ag py
15 -0.834084 1 Ag pz 9 -0.751455 1 Ag pz
14 -0.701669 1 Ag py 72 0.681702 2 O dxz
8 -0.632157 1 Ag py 71 0.573478 2 O dxy
18 0.348762 1 Ag pz 33 0.312356 1 Ag dxz
Vector 44 Occ=0.000000D+00 E= 1.276372D+00
MO Center= 7.8D-01, 2.0D-09, 1.2D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.060850 1 Ag py 71 1.056475 2 O dxy
12 -0.892434 1 Ag pz 72 -0.888754 2 O dxz
8 -0.540569 1 Ag py 14 -0.502125 1 Ag py
32 0.502050 1 Ag dxy 9 0.454751 1 Ag pz
15 0.422410 1 Ag pz 33 -0.422347 1 Ag dxz
Vector 45 Occ=0.000000D+00 E= 1.545044D+00
MO Center= -2.3D-01, 1.8D-09, 1.7D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 7.124738 1 Ag s 31 -2.383360 1 Ag dxx
10 -1.631703 1 Ag px 34 -1.621440 1 Ag dyy
36 -1.616867 1 Ag dzz 30 -1.524960 1 Ag dzz
28 -1.514245 1 Ag dyy 19 -1.087563 1 Ag dxx
13 0.866972 1 Ag px 7 0.754781 1 Ag px
Vector 46 Occ=0.000000D+00 E= 1.723384D+00
MO Center= -2.9D-01, -2.7D-09, -3.1D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.344704 1 Ag dyy 30 -1.345244 1 Ag dzz
22 -0.928430 1 Ag dyy 24 0.928267 1 Ag dzz
34 -0.620679 1 Ag dyy 36 0.620169 1 Ag dzz
29 0.486535 1 Ag dyz 23 -0.335824 1 Ag dyz
35 -0.224435 1 Ag dyz 73 0.044781 2 O dyy
Vector 47 Occ=0.000000D+00 E= 1.723520D+00
MO Center= -2.9D-01, -3.4D-09, -4.3D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.689167 1 Ag dyz 23 -1.856142 1 Ag dyz
35 -1.240577 1 Ag dyz 28 -0.282083 1 Ag dyy
30 0.204323 1 Ag dzz 24 -0.179708 1 Ag dzz
5 0.166925 1 Ag s 22 0.156024 1 Ag dyy
36 -0.148748 1 Ag dzz 74 0.090556 2 O dyz
Vector 48 Occ=0.000000D+00 E= 1.776843D+00
MO Center= -2.2D-01, -2.7D-09, -3.2D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.134619 1 Ag dxz 26 1.795756 1 Ag dxy
21 -1.437122 1 Ag dxz 20 -1.208984 1 Ag dxy
33 -1.075006 1 Ag dxz 32 -0.904352 1 Ag dxy
63 0.211953 2 O pz 72 0.195721 2 O dxz
62 0.178306 2 O py 71 0.164651 2 O dxy
Vector 49 Occ=0.000000D+00 E= 1.786949D+00
MO Center= -2.1D-01, -1.7D-09, -2.2D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.131515 1 Ag dxy 27 -1.793145 1 Ag dxz
20 -1.434093 1 Ag dxy 21 1.206436 1 Ag dxz
32 -1.069447 1 Ag dxy 33 0.899676 1 Ag dxz
62 0.210401 2 O py 71 0.207222 2 O dxy
63 -0.177001 2 O pz 72 -0.174326 2 O dxz
Vector 50 Occ=0.000000D+00 E= 2.071136D+00
MO Center= 8.6D-02, -5.0D-09, -5.7D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.528896 1 Ag s 34 -2.622304 1 Ag dyy
36 -2.621710 1 Ag dzz 25 -2.396638 1 Ag dxx
4 -2.107469 1 Ag s 60 -1.379452 2 O s
31 -1.322745 1 Ag dxx 10 -1.112743 1 Ag px
13 0.938919 1 Ag px 56 0.849049 2 O s
Vector 51 Occ=0.000000D+00 E= 2.237894D+00
MO Center= -2.9D-01, 5.1D-10, 5.8D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.907350 1 Ag fxyy 42 -1.907336 1 Ag fxzz
41 0.665994 1 Ag fxyz
Vector 52 Occ=0.000000D+00 E= 2.237965D+00
MO Center= -2.9D-01, 3.3D-10, 4.3D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.813060 1 Ag fxyz 42 0.340885 1 Ag fxzz
40 -0.324828 1 Ag fxyy 5 0.171938 1 Ag s
4 -0.095206 1 Ag s 56 0.076380 2 O s
25 -0.057436 1 Ag dxx 34 -0.056523 1 Ag dyy
36 -0.055884 1 Ag dzz 10 -0.039612 1 Ag px
Vector 53 Occ=0.000000D+00 E= 2.242908D+00
MO Center= -2.9D-01, -8.3D-10, -9.7D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.086448 1 Ag fyzz 44 1.265956 1 Ag fyyz
43 -0.583451 1 Ag fyyy 39 -0.396133 1 Ag fxxz
38 -0.333220 1 Ag fxxy 46 -0.288802 1 Ag fzzz
72 -0.038874 2 O dxz 71 -0.032700 2 O dxy
Vector 54 Occ=0.000000D+00 E= 2.243188D+00
MO Center= -2.9D-01, -9.2D-10, -1.2D-09, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.987337 1 Ag fyyz 45 -1.128426 1 Ag fyzz
46 -0.725882 1 Ag fzzz 43 0.451561 1 Ag fyyy
38 -0.220601 1 Ag fxxy 39 0.185553 1 Ag fxxz
Vector 55 Occ=0.000000D+00 E= 2.256542D+00
MO Center= -2.5D-01, 9.6D-10, 1.2D-09, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.824758 1 Ag fxxz 38 1.535085 1 Ag fxxy
46 -0.534214 1 Ag fzzz 43 -0.523682 1 Ag fyyy
44 -0.195001 1 Ag fyyz 72 0.175134 2 O dxz
71 0.147333 2 O dxy 59 -0.098386 2 O pz
58 -0.082767 2 O py 33 0.081296 1 Ag dxz
Vector 56 Occ=0.000000D+00 E= 2.267087D+00
MO Center= -2.5D-01, -6.0D-10, -9.6D-10, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.853968 1 Ag fxxy 39 -1.559656 1 Ag fxxz
44 0.627982 1 Ag fyyz 45 -0.598405 1 Ag fyzz
43 -0.408731 1 Ag fyyy 46 0.302322 1 Ag fzzz
71 0.182364 2 O dxy 72 -0.153414 2 O dxz
58 -0.101027 2 O py 59 0.084989 2 O pz
Vector 57 Occ=0.000000D+00 E= 2.494724D+00
MO Center= 2.8D-01, 3.7D-09, 3.4D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.671556 2 O s 4 -3.012249 1 Ag s
5 -1.287122 1 Ag s 40 1.217696 1 Ag fxyy
42 1.205963 1 Ag fxzz 73 -1.146658 2 O dyy
75 -1.144587 2 O dzz 19 1.089091 1 Ag dxx
57 -1.038186 2 O px 3 0.933616 1 Ag s
Vector 58 Occ=0.000000D+00 E= 2.695474D+00
MO Center= 1.5D+00, -2.2D-09, -2.4D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.848551 2 O s 4 2.477401 1 Ag s
70 -2.236026 2 O dxx 73 -2.218455 2 O dyy
75 -2.216351 2 O dzz 60 -2.195268 2 O s
5 2.134452 1 Ag s 3 -0.867945 1 Ag s
19 -0.839660 1 Ag dxx 52 -0.784515 2 O s
Vector 59 Occ=0.000000D+00 E= 2.959058D+00
MO Center= -3.4D-01, -2.6D-10, -6.8D-11, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 14.638373 1 Ag s 5 13.531309 1 Ag s
3 -4.823063 1 Ag s 22 -4.414414 1 Ag dyy
24 -4.414145 1 Ag dzz 25 -4.324032 1 Ag dxx
19 -4.097524 1 Ag dxx 28 -3.659667 1 Ag dyy
30 -3.660249 1 Ag dzz 34 -3.141268 1 Ag dyy
Vector 60 Occ=0.000000D+00 E= 4.594075D+00
MO Center= 1.7D+00, 5.0D-09, 6.0D-09, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.180535 2 O pz 54 0.993254 2 O py
51 -0.974089 2 O pz 50 -0.819558 2 O py
59 -0.705572 2 O pz 58 -0.593640 2 O py
63 0.291780 2 O pz 62 0.245492 2 O py
18 -0.078512 1 Ag pz 17 -0.066057 1 Ag py
Vector 61 Occ=0.000000D+00 E= 4.627340D+00
MO Center= 1.7D+00, 6.2D-11, 4.6D-11, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.184304 2 O py 55 -0.996424 2 O pz
50 -0.971962 2 O py 51 0.817769 2 O pz
58 -0.706058 2 O py 59 0.594047 2 O pz
62 0.291433 2 O py 63 -0.245200 2 O pz
17 -0.078276 1 Ag py 18 0.065858 1 Ag pz
Vector 62 Occ=0.000000D+00 E= 4.717528D+00
MO Center= 1.7D+00, -3.7D-09, -4.4D-09, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.382684 1 Ag s 53 1.628516 2 O px
31 -1.599530 1 Ag dxx 57 -1.337257 2 O px
49 -1.258343 2 O px 56 1.216656 2 O s
34 -1.172360 1 Ag dyy 36 -1.172411 1 Ag dzz
4 -0.855927 1 Ag s 28 -0.587922 1 Ag dyy
Vector 63 Occ=0.000000D+00 E= 5.291063D+00
MO Center= -2.9D-01, 7.8D-10, 9.1D-10, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -1.693158 1 Ag fxxz 44 -1.690898 1 Ag fyyz
46 -1.692427 1 Ag fzzz 12 1.584992 1 Ag pz
38 -1.424366 1 Ag fxxy 43 -1.424085 1 Ag fyyy
45 -1.421461 1 Ag fyzz 11 1.333371 1 Ag py
9 1.278628 1 Ag pz 8 1.075643 1 Ag py
Vector 64 Occ=0.000000D+00 E= 5.304892D+00
MO Center= -2.9D-01, -1.3D-11, -8.1D-11, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -1.692587 1 Ag fxxy 43 -1.691719 1 Ag fyyy
45 -1.693244 1 Ag fyzz 11 1.584042 1 Ag py
39 1.423885 1 Ag fxxz 44 1.425440 1 Ag fyyz
46 1.422821 1 Ag fzzz 12 -1.332572 1 Ag pz
8 1.279011 1 Ag py 9 -1.075965 1 Ag pz
Vector 65 Occ=0.000000D+00 E= 5.537479D+00
MO Center= -9.8D-02, -1.6D-09, -1.9D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.512982 1 Ag s 10 -2.353963 1 Ag px
40 2.252754 1 Ag fxyy 42 2.252152 1 Ag fxzz
37 2.206566 1 Ag fxxx 7 -1.550333 1 Ag px
13 1.218436 1 Ag px 34 -1.139948 1 Ag dyy
36 -1.140037 1 Ag dzz 25 -0.950865 1 Ag dxx
Vector 66 Occ=0.000000D+00 E= 6.343047D+00
MO Center= 1.7D+00, 7.6D-10, 9.0D-10, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.960147 2 O dyy 69 -0.960122 2 O dzz
73 -0.449534 2 O dyy 75 0.449521 2 O dzz
68 0.334438 2 O dyz 74 -0.156581 2 O dyz
34 0.033815 1 Ag dyy 36 -0.033826 1 Ag dzz
Vector 67 Occ=0.000000D+00 E= 6.354541D+00
MO Center= 1.7D+00, 3.6D-10, 4.3D-10, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.918579 2 O dyz 74 -0.897415 2 O dyz
69 0.196180 2 O dzz 67 -0.137965 2 O dyy
75 -0.092388 2 O dzz 35 0.067480 1 Ag dyz
73 0.063909 2 O dyy 4 0.048189 1 Ag s
10 -0.045000 1 Ag px 5 0.044758 1 Ag s
Vector 68 Occ=0.000000D+00 E= 6.398345D+00
MO Center= 1.7D+00, 1.8D-09, 2.2D-09, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.498831 2 O dxz 65 1.260915 2 O dxy
72 -0.749453 2 O dxz 71 -0.630489 2 O dxy
33 -0.132966 1 Ag dxz 32 -0.111860 1 Ag dxy
44 0.075746 1 Ag fyyz 46 0.075803 1 Ag fzzz
43 0.063783 1 Ag fyyy 45 0.063685 1 Ag fyzz
Vector 69 Occ=0.000000D+00 E= 6.437993D+00
MO Center= 1.7D+00, -5.6D-10, -6.7D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.498863 2 O dxy 66 -1.260942 2 O dxz
71 -0.748946 2 O dxy 72 0.630062 2 O dxz
32 -0.132378 1 Ag dxy 33 0.111365 1 Ag dxz
43 0.074562 1 Ag fyyy 45 0.074618 1 Ag fyzz
44 -0.062810 1 Ag fyyz 46 -0.062714 1 Ag fzzz
Vector 70 Occ=0.000000D+00 E= 6.749225D+00
MO Center= 1.6D+00, -1.5D-09, -1.8D-09, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -1.138633 2 O dxx 4 1.107617 1 Ag s
56 0.936603 2 O s 10 -0.816721 1 Ag px
40 0.642487 1 Ag fxyy 42 0.642236 1 Ag fxzz
25 -0.635727 1 Ag dxx 70 0.605539 2 O dxx
57 -0.589548 2 O px 67 0.581902 2 O dyy
Vector 71 Occ=0.000000D+00 E= 9.195916D+00
MO Center= -3.5D-01, -9.0D-10, -9.0D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 32.851446 1 Ag s 19 -13.731246 1 Ag dxx
22 -13.793351 1 Ag dyy 24 -13.793247 1 Ag dzz
2 -11.767894 1 Ag s 5 9.356695 1 Ag s
25 -3.973814 1 Ag dxx 3 3.862261 1 Ag s
28 -3.804622 1 Ag dyy 30 -3.804704 1 Ag dzz
Vector 72 Occ=0.000000D+00 E= 1.706933D+01
MO Center= 1.7D+00, 9.0D-11, 8.8D-11, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 7.996489 2 O s 56 4.893875 2 O s
64 -3.287184 2 O dxx 67 -3.283216 2 O dyy
69 -3.282673 2 O dzz 70 -2.448959 2 O dxx
73 -2.459820 2 O dyy 75 -2.460090 2 O dzz
48 -1.980075 2 O s 60 -1.208833 2 O s
Vector 73 Occ=0.000000D+00 E= 4.587915D+01
MO Center= -3.1D-01, 6.9D-11, 6.9D-11, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 19.930295 1 Ag s 2 -12.090615 1 Ag s
19 -9.253486 1 Ag dxx 22 -9.280110 1 Ag dyy
24 -9.280116 1 Ag dzz 5 6.557906 1 Ag s
3 5.675621 1 Ag s 1 3.995859 1 Ag s
25 -2.400586 1 Ag dxx 28 -2.320476 1 Ag dyy
Vector 74 Occ=0.000000D+00 E= 6.515916D+01
MO Center= 1.7D+00, 1.8D-11, 1.8D-11, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 5.345270 2 O s 56 4.598639 2 O s
48 -4.209708 2 O s 47 2.684733 2 O s
64 -2.214958 2 O dxx 67 -2.210660 2 O dyy
69 -2.210654 2 O dzz 73 -2.097927 2 O dyy
75 -2.097938 2 O dzz 70 -2.083363 2 O dxx
Vector 75 Occ=0.000000D+00 E= 1.128989D+02
MO Center= -3.0D-01, 5.5D-12, 5.6D-12, r^2= 5.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 7.178293 1 Ag s 2 -5.272834 1 Ag s
19 -3.386383 1 Ag dxx 22 -3.395132 1 Ag dyy
24 -3.395133 1 Ag dzz 1 3.173552 1 Ag s
3 2.325691 1 Ag s 5 2.242459 1 Ag s
25 -0.838057 1 Ag dxx 28 -0.811263 1 Ag dyy
center of mass
--------------
x = -0.06300763 y = 0.00000000 z = -0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 198.031220064775 0.000000000000
0.000000000000 0.000000000000 198.031220064775
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -13.000000 -13.000000 27.000000
1 1 0 0 -0.786919 -8.005154 -8.005154 15.223389
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 -13.779829 -51.245691 -51.245691 88.711554
2 1 1 0 -0.000001 -0.000000 -0.000000 0.000000
2 1 0 1 -0.000001 -0.000000 -0.000000 -0.000000
2 0 2 0 -15.117015 -7.558507 -7.558507 0.000000
2 0 1 1 0.712207 0.356104 0.356104 0.000000
2 0 0 2 -14.869521 -7.434761 -7.434761 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 26
Alpha electrons : 13
Beta electrons : 13
Charge : 1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 75
number of shells: 25
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.
--- ---------- --------- --------- ---------
Ag 1.60 123 10.0 590
O 0.60 49 10.0 434
Grid pruning is: on
Number of quadrature shells: 172
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
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=Ag1O1 charge=1 mult=1
charge = 1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ag -0.554009 0.000000 -0.000000 0.000073 -0.000000 -0.000000
2 O 3.218695 0.000000 -0.000000 -0.000073 0.000000 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 0.24 |
----------------------------------------
| WALL | 0.02 | 0.28 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -221.76401052 -1.2D-05 0.00007 0.00007 0.00428 0.00741 26.1
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.99643 -0.00007
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Ag1O1 charge=1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ag Def2-TZVP 14 46 6s4p3d1f
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 26
Alpha electrons : 13
Beta electrons : 13
Charge : 1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 75
number of shells: 25
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.
--- ---------- --------- --------- ---------
Ag 1.60 123 10.0 590
O 0.60 49 10.0 434
Grid pruning is: on
Number of quadrature shells: 172
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=Ag1O1 charge=1 mult=1
Time after variat. SCF: 27.2
Time prior to 1st pass: 27.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62241932
Stack Space remaining (MW): 62.26 62258708
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -221.7640105244 -2.62D+02 1.36D-05 1.68D-06 27.7
d= 0,ls=0.0,diis 2 -221.7640105311 -6.72D-09 2.28D-05 2.59D-07 28.1
d= 0,ls=0.0,diis 3 -221.7640102970 2.34D-07 1.72D-05 2.49D-06 28.6
d= 0,ls=0.0,diis 4 -221.7640105594 -2.62D-07 5.74D-07 2.72D-09 29.0
Total DFT energy = -221.764010559386
One electron energy = -436.313418827215
Coulomb energy = 196.633811752513
Exchange-Corr. energy = -22.364859902782
Nuclear repulsion energy = 40.280456418098
Numeric. integr. density = 25.999994520683
Total iterative time = 1.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.952724D+01
MO Center= 1.7D+00, -1.6D-11, -1.9D-11, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.552618 2 O s 48 0.464126 2 O s
56 0.025229 2 O s
Vector 2 Occ=2.000000D+00 E=-4.081257D+00
MO Center= -3.0D-01, -7.4D-10, -4.3D-10, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.939949 1 Ag s 2 -0.722426 1 Ag s
4 0.411334 1 Ag s 1 0.200121 1 Ag s
Vector 3 Occ=2.000000D+00 E=-2.679167D+00
MO Center= -2.9D-01, 1.7D-08, 2.0D-08, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.884802 1 Ag px 10 0.156250 1 Ag px
Vector 4 Occ=2.000000D+00 E=-2.677716D+00
MO Center= -3.0D-01, -1.4D-08, -1.7D-08, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.678059 1 Ag pz 8 0.570389 1 Ag py
12 0.119410 1 Ag pz 11 0.100449 1 Ag py
Vector 5 Occ=2.000000D+00 E=-2.663123D+00
MO Center= -3.0D-01, 9.9D-10, 6.4D-10, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.677825 1 Ag py 9 -0.570193 1 Ag pz
11 0.120171 1 Ag py 12 -0.101089 1 Ag pz
Vector 6 Occ=2.000000D+00 E=-1.217567D+00
MO Center= 1.6D+00, -2.8D-09, -3.3D-09, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.617027 2 O s 56 0.425954 2 O s
48 -0.200220 2 O s 47 -0.129849 2 O s
5 0.060374 1 Ag s 7 -0.059742 1 Ag px
19 0.048077 1 Ag dxx 57 -0.048110 2 O px
3 -0.047212 1 Ag s 53 -0.037623 2 O px
Vector 7 Occ=2.000000D+00 E=-7.170467D-01
MO Center= 6.2D-01, 3.9D-09, 4.6D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.480235 1 Ag dxx 53 -0.285281 2 O px
25 0.280768 1 Ag dxx 24 -0.246403 1 Ag dzz
22 -0.232288 1 Ag dyy 57 -0.230431 2 O px
49 -0.195645 2 O px 5 0.172019 1 Ag s
30 -0.148560 1 Ag dzz 28 -0.140683 1 Ag dyy
Vector 8 Occ=2.000000D+00 E=-6.831997D-01
MO Center= 1.5D-01, 4.3D-09, 5.0D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.752201 1 Ag dxy 21 -0.632702 1 Ag dxz
26 0.436962 1 Ag dxy 27 -0.367543 1 Ag dxz
32 0.178608 1 Ag dxy 54 0.156236 2 O py
33 -0.150233 1 Ag dxz 55 -0.131416 2 O pz
58 0.130255 2 O py 59 -0.109563 2 O pz
Vector 9 Occ=2.000000D+00 E=-6.803912D-01
MO Center= 1.2D-02, 9.9D-09, 1.2D-08, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.785743 1 Ag dxz 20 0.660916 1 Ag dxy
27 0.458027 1 Ag dxz 26 0.385263 1 Ag dxy
33 0.189654 1 Ag dxz 32 0.159525 1 Ag dxy
55 0.124576 2 O pz 59 0.107957 2 O pz
54 0.104784 2 O py 58 0.090806 2 O py
Vector 10 Occ=2.000000D+00 E=-6.632372D-01
MO Center= -2.8D-01, -5.2D-09, -6.1D-09, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.116594 1 Ag dyz 29 0.641285 1 Ag dyz
35 0.254155 1 Ag dyz 24 0.097551 1 Ag dzz
22 -0.096272 1 Ag dyy 28 -0.055782 1 Ag dyy
30 0.055534 1 Ag dzz 5 0.044827 1 Ag s
53 -0.041009 2 O px 57 -0.035445 2 O px
Vector 11 Occ=2.000000D+00 E=-6.632096D-01
MO Center= -2.9D-01, -4.1D-09, -4.8D-09, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.561138 1 Ag dyy 24 -0.561140 1 Ag dzz
28 0.322176 1 Ag dyy 30 -0.322176 1 Ag dzz
23 0.194811 1 Ag dyz 34 0.127466 1 Ag dyy
36 -0.127465 1 Ag dzz 29 0.111851 1 Ag dyz
35 0.044252 1 Ag dyz
Vector 12 Occ=2.000000D+00 E=-5.976558D-01
MO Center= 1.2D+00, 1.5D-09, 1.5D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.445178 1 Ag dxy 21 -0.374477 1 Ag dxz
54 -0.318153 2 O py 58 -0.280915 2 O py
55 0.267628 2 O pz 26 0.250053 1 Ag dxy
59 0.236304 2 O pz 50 -0.222477 2 O py
27 -0.210341 1 Ag dxz 51 0.187145 2 O pz
Vector 13 Occ=2.000000D+00 E=-5.915534D-01
MO Center= 6.7D-01, -1.9D-08, -2.2D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.432265 1 Ag dxx 5 -0.389467 1 Ag s
53 0.322871 2 O px 57 0.312142 2 O px
22 -0.238674 1 Ag dyy 25 0.238178 1 Ag dxx
24 -0.225249 1 Ag dzz 49 0.226247 2 O px
3 0.171959 1 Ag s 31 0.166351 1 Ag dxx
Vector 14 Occ=0.000000D+00 E=-5.278269D-01
MO Center= 1.4D+00, 2.8D-08, 3.4D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.376354 1 Ag dxz 55 -0.325828 2 O pz
20 0.316587 1 Ag dxy 59 -0.299684 2 O pz
54 -0.274083 2 O py 58 -0.252090 2 O py
51 -0.221076 2 O pz 27 0.211463 1 Ag dxz
50 -0.185967 2 O py 26 0.177882 1 Ag dxy
Vector 15 Occ=0.000000D+00 E=-3.689362D-01
MO Center= -7.0D-01, 9.1D-09, 1.2D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.152663 1 Ag s 3 -0.386679 1 Ag s
4 -0.342717 1 Ag s 2 0.235890 1 Ag s
13 -0.197978 1 Ag px 6 0.194735 1 Ag s
57 0.161308 2 O px 56 -0.149610 2 O s
53 0.142571 2 O px 7 0.125022 1 Ag px
Vector 16 Occ=0.000000D+00 E=-2.161143D-01
MO Center= -3.6D-01, -4.2D-09, -5.0D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.496019 1 Ag pz 14 0.417246 1 Ag py
18 0.398358 1 Ag pz 17 0.335091 1 Ag py
9 -0.191476 1 Ag pz 8 -0.161068 1 Ag py
55 -0.078737 2 O pz 59 -0.075365 2 O pz
54 -0.066232 2 O py 58 -0.063396 2 O py
Vector 17 Occ=0.000000D+00 E=-2.110797D-01
MO Center= -3.8D-01, 7.6D-09, 8.4D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.483633 1 Ag py 17 0.411603 1 Ag py
15 -0.406824 1 Ag pz 18 -0.346237 1 Ag pz
8 -0.189194 1 Ag py 9 0.159147 1 Ag pz
54 -0.070578 2 O py 58 -0.065582 2 O py
55 0.059369 2 O pz 59 0.055167 2 O pz
Vector 18 Occ=0.000000D+00 E=-1.602168D-01
MO Center= 1.2D-01, -2.7D-08, -3.3D-08, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.922925 1 Ag px 6 0.591349 1 Ag s
13 0.499700 1 Ag px 60 -0.375767 2 O s
56 -0.285669 2 O s 52 -0.185495 2 O s
7 -0.149410 1 Ag px 19 0.143037 1 Ag dxx
57 0.135761 2 O px 5 -0.115501 1 Ag s
Vector 19 Occ=0.000000D+00 E=-8.320138D-02
MO Center= -8.9D-01, 3.3D-08, 3.9D-08, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.620296 1 Ag s 6 -2.138289 1 Ag s
31 -0.795668 1 Ag dxx 34 -0.764290 1 Ag dyy
36 -0.763889 1 Ag dzz 28 -0.440405 1 Ag dyy
30 -0.440161 1 Ag dzz 25 -0.399177 1 Ag dxx
3 -0.397132 1 Ag s 4 -0.267594 1 Ag s
Vector 20 Occ=0.000000D+00 E=-9.116614D-03
MO Center= 4.8D-01, 3.6D-08, 4.3D-08, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.991393 1 Ag pz 14 0.833883 1 Ag py
18 -0.744369 1 Ag pz 17 -0.626093 1 Ag py
63 -0.416846 2 O pz 62 -0.350647 2 O py
9 -0.174785 1 Ag pz 8 -0.147015 1 Ag py
12 -0.115296 1 Ag pz 59 0.111070 2 O pz
Vector 21 Occ=0.000000D+00 E=-8.089183D-03
MO Center= 2.2D+00, -1.3D-07, -1.5D-07, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.078266 2 O px 60 0.830957 2 O s
56 -0.684347 2 O s 6 -0.563307 1 Ag s
31 0.362713 1 Ag dxx 13 -0.329938 1 Ag px
57 -0.323850 2 O px 5 0.149800 1 Ag s
53 -0.134314 2 O px 4 0.121414 1 Ag s
Vector 22 Occ=0.000000D+00 E=-4.864860D-03
MO Center= 4.3D-01, 9.9D-10, 1.4D-09, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.003427 1 Ag py 15 -0.844029 1 Ag pz
17 -0.755340 1 Ag py 18 0.635374 1 Ag pz
62 -0.399453 2 O py 63 0.335949 2 O pz
8 -0.176280 1 Ag py 9 0.148278 1 Ag pz
11 -0.120034 1 Ag py 58 0.107015 2 O py
Vector 23 Occ=0.000000D+00 E= 5.798148D-03
MO Center= 6.4D-01, 1.3D-07, 1.6D-07, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.020140 2 O pz 62 0.858052 2 O py
18 -0.824528 1 Ag pz 17 -0.693567 1 Ag py
15 0.345403 1 Ag pz 59 -0.321459 2 O pz
14 0.290570 1 Ag py 58 -0.270383 2 O py
33 0.134822 1 Ag dxz 21 -0.117945 1 Ag dxz
Vector 24 Occ=0.000000D+00 E= 9.728476D-03
MO Center= 6.9D-01, 1.9D-10, 1.5D-09, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 1.034809 2 O py 63 -0.870420 2 O pz
17 -0.812303 1 Ag py 18 0.683234 1 Ag pz
14 0.333998 1 Ag py 58 -0.323853 2 O py
15 -0.280913 1 Ag pz 59 0.272406 2 O pz
32 0.119516 1 Ag dxy 20 -0.115274 1 Ag dxy
Vector 25 Occ=0.000000D+00 E= 2.995950D-02
MO Center= -2.5D-01, -5.2D-08, -6.3D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 3.340181 2 O s 16 -1.963117 1 Ag px
56 -1.864085 2 O s 6 -1.483615 1 Ag s
13 0.800260 1 Ag px 61 -0.567071 2 O px
5 -0.491124 1 Ag s 7 -0.198860 1 Ag px
57 0.193087 2 O px 73 0.176783 2 O dyy
Vector 26 Occ=0.000000D+00 E= 1.053233D-01
MO Center= 1.1D+00, 1.2D-08, 1.4D-08, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 3.639382 2 O s 61 -2.273459 2 O px
13 -1.905912 1 Ag px 56 -1.440751 2 O s
6 -0.997442 1 Ag s 34 -0.648327 1 Ag dyy
36 -0.649567 1 Ag dzz 5 -0.483684 1 Ag s
31 -0.328859 1 Ag dxx 25 -0.295407 1 Ag dxx
Vector 27 Occ=0.000000D+00 E= 1.508135D-01
MO Center= -2.9D-01, -8.0D-09, -9.5D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.976483 1 Ag dyy 36 -0.976565 1 Ag dzz
35 0.330135 1 Ag dyz 28 -0.317188 1 Ag dyy
30 0.317209 1 Ag dzz 22 -0.248678 1 Ag dyy
24 0.248708 1 Ag dzz 29 -0.107235 1 Ag dyz
23 -0.084077 1 Ag dyz
Vector 28 Occ=0.000000D+00 E= 1.509323D-01
MO Center= -2.9D-01, -8.0D-09, -9.7D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.952679 1 Ag dyz 29 -0.634357 1 Ag dyz
23 -0.497151 1 Ag dyz 36 0.173812 1 Ag dzz
34 -0.156257 1 Ag dyy 30 -0.055944 1 Ag dzz
28 0.051285 1 Ag dyy 24 -0.045193 1 Ag dzz
74 0.044611 2 O dyz 22 0.038841 1 Ag dyy
Vector 29 Occ=0.000000D+00 E= 2.225747D-01
MO Center= -7.7D-03, 6.8D-10, 8.3D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.763163 1 Ag dxz 32 1.483182 1 Ag dxy
63 -0.582876 2 O pz 27 -0.498356 1 Ag dxz
62 -0.490319 2 O py 26 -0.419220 1 Ag dxy
21 -0.381545 1 Ag dxz 20 -0.320957 1 Ag dxy
18 0.301220 1 Ag pz 17 0.253389 1 Ag py
Vector 30 Occ=0.000000D+00 E= 2.296775D-01
MO Center= -5.5D-03, -1.7D-09, -3.5D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.767127 1 Ag dxy 33 -1.486516 1 Ag dxz
62 -0.577575 2 O py 26 -0.498157 1 Ag dxy
63 0.485858 2 O pz 27 0.419052 1 Ag dxz
20 -0.378206 1 Ag dxy 21 0.318149 1 Ag dxz
17 0.292789 1 Ag py 18 -0.246294 1 Ag pz
Vector 31 Occ=0.000000D+00 E= 3.390168D-01
MO Center= -5.3D-02, -1.1D-08, -1.1D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.826119 1 Ag s 31 -3.911718 1 Ag dxx
60 3.234035 2 O s 13 -2.336335 1 Ag px
6 -1.762783 1 Ag s 28 -1.194808 1 Ag dyy
30 -1.194514 1 Ag dzz 61 -1.037270 2 O px
56 0.971131 2 O s 57 -0.953800 2 O px
Vector 32 Occ=0.000000D+00 E= 5.647170D-01
MO Center= -2.5D-01, -6.6D-09, -5.5D-09, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.479572 1 Ag s 31 2.087093 1 Ag dxx
60 -1.729650 2 O s 13 1.643115 1 Ag px
56 -1.421848 2 O s 5 1.211971 1 Ag s
25 -1.118156 1 Ag dxx 2 -1.034630 1 Ag s
61 1.032168 2 O px 28 -0.970286 1 Ag dyy
Vector 33 Occ=0.000000D+00 E= 7.075516D-01
MO Center= 1.8D+00, -3.8D-08, -5.1D-08, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.734985 2 O s 5 4.990699 1 Ag s
60 -3.775177 2 O s 52 -2.415079 2 O s
31 -1.257148 1 Ag dxx 34 -1.218153 1 Ag dyy
36 -1.218424 1 Ag dzz 73 -1.126614 2 O dyy
75 -1.123258 2 O dzz 70 -1.099652 2 O dxx
Vector 34 Occ=0.000000D+00 E= 7.595942D-01
MO Center= 1.6D+00, 6.2D-08, 7.4D-08, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.336080 2 O pz 58 1.123981 2 O py
63 -0.728213 2 O pz 55 -0.628359 2 O pz
62 -0.612612 2 O py 54 -0.528607 2 O py
18 0.221170 1 Ag pz 33 -0.219149 1 Ag dxz
51 -0.203513 2 O pz 17 0.186060 1 Ag py
Vector 35 Occ=0.000000D+00 E= 7.766985D-01
MO Center= 1.6D+00, -2.9D-09, 1.7D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.337999 2 O py 59 -1.125595 2 O pz
62 -0.723205 2 O py 54 -0.620629 2 O py
63 0.608398 2 O pz 55 0.522107 2 O pz
17 0.219407 1 Ag py 32 -0.219828 1 Ag dxy
50 -0.202415 2 O py 18 -0.184577 1 Ag pz
Vector 36 Occ=0.000000D+00 E= 8.364965D-01
MO Center= 1.4D+00, -3.0D-08, -3.5D-08, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 21.944902 1 Ag s 34 -6.285778 1 Ag dyy
36 -6.285084 1 Ag dzz 31 -5.066313 1 Ag dxx
56 -3.033054 2 O s 28 -2.736866 1 Ag dyy
30 -2.736773 1 Ag dzz 4 -2.703138 1 Ag s
25 -2.543645 1 Ag dxx 57 2.225780 2 O px
Vector 37 Occ=0.000000D+00 E= 9.903961D-01
MO Center= -3.1D-01, -1.2D-08, -1.1D-08, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 58.830225 1 Ag s 31 -16.860092 1 Ag dxx
34 -16.459369 1 Ag dyy 36 -16.458011 1 Ag dzz
28 -7.985160 1 Ag dyy 30 -7.985431 1 Ag dzz
25 -7.904683 1 Ag dxx 4 -4.748159 1 Ag s
6 -3.756400 1 Ag s 19 -2.758616 1 Ag dxx
Vector 38 Occ=0.000000D+00 E= 1.182720D+00
MO Center= 1.7D+00, 6.5D-10, 7.8D-10, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.850296 2 O dyy 75 -0.850288 2 O dzz
74 0.295603 2 O dyz 34 -0.082799 1 Ag dyy
36 0.082386 1 Ag dzz 22 0.041444 1 Ag dyy
24 -0.041501 1 Ag dzz 40 0.032648 1 Ag fxyy
42 -0.032641 1 Ag fxzz 35 -0.028713 1 Ag dyz
Vector 39 Occ=0.000000D+00 E= 1.184045D+00
MO Center= 1.5D+00, -2.9D-10, -2.9D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 19.300573 1 Ag s 36 -5.340570 1 Ag dzz
34 -5.313453 1 Ag dyy 31 -4.958783 1 Ag dxx
25 -2.533579 1 Ag dxx 28 -2.444260 1 Ag dyy
30 -2.449346 1 Ag dzz 4 -1.940223 1 Ag s
74 1.601618 2 O dyz 60 -1.036409 2 O s
Vector 40 Occ=0.000000D+00 E= 1.216400D+00
MO Center= 6.0D-01, 2.2D-08, 2.6D-08, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 48.951034 1 Ag s 34 -13.476308 1 Ag dyy
36 -13.467405 1 Ag dzz 31 -12.504780 1 Ag dxx
25 -6.445803 1 Ag dxx 28 -6.185218 1 Ag dyy
30 -6.182524 1 Ag dzz 4 -4.968878 1 Ag s
60 -3.078046 2 O s 6 -2.165553 1 Ag s
Vector 41 Occ=0.000000D+00 E= 1.225180D+00
MO Center= 1.2D+00, -1.3D-08, -1.5D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.162170 2 O dxz 12 -0.990344 1 Ag pz
71 0.977622 2 O dxy 11 -0.833082 1 Ag py
15 0.750836 1 Ag pz 14 0.631606 1 Ag py
33 0.571769 1 Ag dxz 32 0.480974 1 Ag dxy
9 0.433921 1 Ag pz 8 0.365017 1 Ag py
Vector 42 Occ=0.000000D+00 E= 1.247540D+00
MO Center= 4.8D-01, 3.7D-09, 3.3D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.483428 1 Ag py 12 -1.247866 1 Ag pz
14 -1.002573 1 Ag py 15 0.843368 1 Ag pz
71 -0.830610 2 O dxy 72 0.698712 2 O dxz
8 -0.680054 1 Ag py 9 0.572064 1 Ag pz
32 -0.416952 1 Ag dxy 33 0.350742 1 Ag dxz
Vector 43 Occ=0.000000D+00 E= 1.255818D+00
MO Center= 1.1D-01, 1.2D-08, 1.4D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.529496 1 Ag pz 11 1.286617 1 Ag py
15 -0.835069 1 Ag pz 9 -0.752000 1 Ag pz
14 -0.702463 1 Ag py 72 0.680282 2 O dxz
8 -0.632585 1 Ag py 71 0.572255 2 O dxy
18 0.348987 1 Ag pz 33 0.311461 1 Ag dxz
Vector 44 Occ=0.000000D+00 E= 1.276330D+00
MO Center= 7.8D-01, 2.2D-09, 1.4D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.058610 1 Ag py 71 1.057795 2 O dxy
12 -0.890506 1 Ag pz 72 -0.889821 2 O dxz
8 -0.539542 1 Ag py 14 -0.500690 1 Ag py
32 0.502408 1 Ag dxy 9 0.453865 1 Ag pz
15 0.421182 1 Ag pz 33 -0.422627 1 Ag dxz
Vector 45 Occ=0.000000D+00 E= 1.544846D+00
MO Center= -2.3D-01, 1.8D-09, 1.7D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 7.129356 1 Ag s 31 -2.384339 1 Ag dxx
10 -1.632296 1 Ag px 34 -1.622947 1 Ag dyy
36 -1.618385 1 Ag dzz 30 -1.525126 1 Ag dzz
28 -1.514432 1 Ag dyy 19 -1.087074 1 Ag dxx
13 0.867631 1 Ag px 7 0.755227 1 Ag px
Vector 46 Occ=0.000000D+00 E= 1.723429D+00
MO Center= -2.9D-01, -3.0D-09, -3.5D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.344684 1 Ag dyy 30 -1.345224 1 Ag dzz
22 -0.928424 1 Ag dyy 24 0.928260 1 Ag dzz
34 -0.620665 1 Ag dyy 36 0.620155 1 Ag dzz
29 0.486699 1 Ag dyz 23 -0.335939 1 Ag dyz
35 -0.224509 1 Ag dyz 73 0.044812 2 O dyy
Vector 47 Occ=0.000000D+00 E= 1.723564D+00
MO Center= -2.9D-01, -3.7D-09, -4.7D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.689130 1 Ag dyz 23 -1.856132 1 Ag dyz
35 -1.240550 1 Ag dyz 28 -0.282068 1 Ag dyy
30 0.204502 1 Ag dzz 24 -0.179749 1 Ag dzz
5 0.166551 1 Ag s 22 0.156098 1 Ag dyy
36 -0.148710 1 Ag dzz 74 0.090619 2 O dyz
Vector 48 Occ=0.000000D+00 E= 1.776815D+00
MO Center= -2.2D-01, -3.1D-09, -3.7D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.134707 1 Ag dxz 26 1.795741 1 Ag dxy
21 -1.437214 1 Ag dxz 20 -1.209002 1 Ag dxy
33 -1.075141 1 Ag dxz 32 -0.904421 1 Ag dxy
63 0.211922 2 O pz 72 0.195220 2 O dxz
62 0.178271 2 O py 71 0.164222 2 O dxy
Vector 49 Occ=0.000000D+00 E= 1.786911D+00
MO Center= -2.1D-01, -1.9D-09, -2.4D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.131611 1 Ag dxy 27 -1.793137 1 Ag dxz
20 -1.434193 1 Ag dxy 21 1.206460 1 Ag dxz
32 -1.069590 1 Ag dxy 33 0.899752 1 Ag dxz
62 0.210372 2 O py 71 0.206713 2 O dxy
63 -0.176968 2 O pz 72 -0.173889 2 O dxz
Vector 50 Occ=0.000000D+00 E= 2.071067D+00
MO Center= 8.6D-02, -5.4D-09, -6.0D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.525925 1 Ag s 34 -2.621837 1 Ag dyy
36 -2.621243 1 Ag dzz 25 -2.396507 1 Ag dxx
4 -2.108136 1 Ag s 60 -1.378778 2 O s
31 -1.322472 1 Ag dxx 10 -1.112048 1 Ag px
13 0.937895 1 Ag px 56 0.850166 2 O s
Vector 51 Occ=0.000000D+00 E= 2.237957D+00
MO Center= -2.9D-01, 5.7D-10, 6.4D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.907339 1 Ag fxyy 42 -1.907325 1 Ag fxzz
41 0.666132 1 Ag fxyz
Vector 52 Occ=0.000000D+00 E= 2.238027D+00
MO Center= -2.9D-01, 3.7D-10, 4.7D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.813042 1 Ag fxyz 42 0.341042 1 Ag fxzz
40 -0.324810 1 Ag fxyy 5 0.171389 1 Ag s
4 -0.095105 1 Ag s 56 0.076293 2 O s
25 -0.057292 1 Ag dxx 34 -0.056364 1 Ag dyy
36 -0.055727 1 Ag dzz 10 -0.039509 1 Ag px
Vector 53 Occ=0.000000D+00 E= 2.242963D+00
MO Center= -2.9D-01, -9.5D-10, -1.1D-09, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.086489 1 Ag fyzz 44 1.265951 1 Ag fyyz
43 -0.583118 1 Ag fyyy 39 -0.397408 1 Ag fxxz
38 -0.334277 1 Ag fxxy 46 -0.288382 1 Ag fzzz
72 -0.038927 2 O dxz 71 -0.032743 2 O dxy
Vector 54 Occ=0.000000D+00 E= 2.243244D+00
MO Center= -2.9D-01, -1.0D-09, -1.3D-09, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.987277 1 Ag fyyz 45 -1.128142 1 Ag fyzz
46 -0.725979 1 Ag fzzz 43 0.451609 1 Ag fyyy
38 -0.221039 1 Ag fxxy 39 0.185913 1 Ag fxxz
Vector 55 Occ=0.000000D+00 E= 2.256543D+00
MO Center= -2.5D-01, 9.2D-10, 1.1D-09, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.824549 1 Ag fxxz 38 1.534834 1 Ag fxxy
46 -0.534428 1 Ag fzzz 43 -0.524094 1 Ag fyyy
44 -0.194185 1 Ag fyyz 72 0.174810 2 O dxz
71 0.147052 2 O dxy 59 -0.098250 2 O pz
58 -0.082649 2 O py 33 0.081259 1 Ag dxz
Vector 56 Occ=0.000000D+00 E= 2.267076D+00
MO Center= -2.5D-01, -6.7D-10, -1.0D-09, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.853985 1 Ag fxxy 39 -1.559593 1 Ag fxxz
44 0.628455 1 Ag fyyz 45 -0.598675 1 Ag fyzz
43 -0.408660 1 Ag fyyy 46 0.302155 1 Ag fzzz
71 0.182050 2 O dxy 72 -0.153142 2 O dxz
58 -0.100900 2 O py 59 0.084879 2 O pz
Vector 57 Occ=0.000000D+00 E= 2.494468D+00
MO Center= 2.8D-01, 3.5D-09, 3.2D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.659225 2 O s 4 -3.009690 1 Ag s
5 -1.285940 1 Ag s 40 1.218590 1 Ag fxyy
42 1.206840 1 Ag fxzz 73 -1.142743 2 O dyy
75 -1.140675 2 O dzz 19 1.088504 1 Ag dxx
57 -1.036721 2 O px 3 0.932875 1 Ag s
Vector 58 Occ=0.000000D+00 E= 2.695292D+00
MO Center= 1.6D+00, -2.3D-09, -2.5D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.853445 2 O s 4 2.469907 1 Ag s
70 -2.236481 2 O dxx 73 -2.220122 2 O dyy
75 -2.218014 2 O dzz 60 -2.195777 2 O s
5 2.129557 1 Ag s 3 -0.865430 1 Ag s
19 -0.837099 1 Ag dxx 52 -0.785512 2 O s
Vector 59 Occ=0.000000D+00 E= 2.958989D+00
MO Center= -3.4D-01, -1.5D-10, 6.6D-11, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 14.640286 1 Ag s 5 13.528011 1 Ag s
3 -4.823436 1 Ag s 22 -4.414617 1 Ag dyy
24 -4.414349 1 Ag dzz 25 -4.323084 1 Ag dxx
19 -4.098057 1 Ag dxx 28 -3.659591 1 Ag dyy
30 -3.660173 1 Ag dzz 34 -3.140407 1 Ag dyy
Vector 60 Occ=0.000000D+00 E= 4.594067D+00
MO Center= 1.7D+00, 5.5D-09, 6.6D-09, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.180548 2 O pz 54 0.993216 2 O py
51 -0.974109 2 O pz 50 -0.819534 2 O py
59 -0.705548 2 O pz 58 -0.593591 2 O py
63 0.291771 2 O pz 62 0.245472 2 O py
18 -0.078501 1 Ag pz 17 -0.066045 1 Ag py
Vector 61 Occ=0.000000D+00 E= 4.627337D+00
MO Center= 1.7D+00, 6.7D-11, 5.1D-11, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.184318 2 O py 55 -0.996386 2 O pz
50 -0.971981 2 O py 51 0.817745 2 O pz
58 -0.706034 2 O py 59 0.593998 2 O pz
62 0.291424 2 O py 63 -0.245180 2 O pz
17 -0.078266 1 Ag py 18 0.065846 1 Ag pz
Vector 62 Occ=0.000000D+00 E= 4.717583D+00
MO Center= 1.7D+00, -4.1D-09, -4.9D-09, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.382910 1 Ag s 53 1.628588 2 O px
31 -1.599049 1 Ag dxx 57 -1.337014 2 O px
49 -1.258407 2 O px 56 1.216210 2 O s
34 -1.172389 1 Ag dyy 36 -1.172440 1 Ag dzz
4 -0.854220 1 Ag s 28 -0.587888 1 Ag dyy
Vector 63 Occ=0.000000D+00 E= 5.291120D+00
MO Center= -2.9D-01, 8.2D-10, 9.7D-10, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -1.693198 1 Ag fxxz 44 -1.690934 1 Ag fyyz
46 -1.692461 1 Ag fzzz 12 1.585020 1 Ag pz
38 -1.424330 1 Ag fxxy 43 -1.424044 1 Ag fyyy
45 -1.421422 1 Ag fyzz 11 1.333329 1 Ag py
9 1.278660 1 Ag pz 8 1.075617 1 Ag py
Vector 64 Occ=0.000000D+00 E= 5.304935D+00
MO Center= -2.9D-01, -1.2D-11, -8.8D-11, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -1.692628 1 Ag fxxy 43 -1.691754 1 Ag fyyy
45 -1.693277 1 Ag fyzz 11 1.584071 1 Ag py
39 1.423850 1 Ag fxxz 44 1.425398 1 Ag fyyz
46 1.422781 1 Ag fzzz 12 -1.332531 1 Ag pz
8 1.279042 1 Ag py 9 -1.075939 1 Ag pz
Vector 65 Occ=0.000000D+00 E= 5.537138D+00
MO Center= -9.8D-02, -1.8D-09, -2.2D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.511564 1 Ag s 10 -2.353467 1 Ag px
40 2.252550 1 Ag fxyy 42 2.251948 1 Ag fxzz
37 2.206590 1 Ag fxxx 7 -1.550523 1 Ag px
13 1.217935 1 Ag px 34 -1.139729 1 Ag dyy
36 -1.139819 1 Ag dzz 25 -0.950072 1 Ag dxx
Vector 66 Occ=0.000000D+00 E= 6.343046D+00
MO Center= 1.7D+00, 8.3D-10, 9.9D-10, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.960138 2 O dyy 69 -0.960114 2 O dzz
73 -0.449527 2 O dyy 75 0.449514 2 O dzz
68 0.334532 2 O dyz 74 -0.156624 2 O dyz
34 0.033799 1 Ag dyy 36 -0.033810 1 Ag dzz
Vector 67 Occ=0.000000D+00 E= 6.354545D+00
MO Center= 1.7D+00, 4.0D-10, 4.7D-10, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.918559 2 O dyz 74 -0.897400 2 O dyz
69 0.196243 2 O dzz 67 -0.137996 2 O dyy
75 -0.092412 2 O dzz 35 0.067448 1 Ag dyz
73 0.063927 2 O dyy 4 0.048209 1 Ag s
5 0.044853 1 Ag s 10 -0.045011 1 Ag px
Vector 68 Occ=0.000000D+00 E= 6.398286D+00
MO Center= 1.7D+00, 2.0D-09, 2.4D-09, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.498855 2 O dxz 65 1.260874 2 O dxy
72 -0.749413 2 O dxz 71 -0.630425 2 O dxy
33 -0.132994 1 Ag dxz 32 -0.111877 1 Ag dxy
44 0.075636 1 Ag fyyz 46 0.075693 1 Ag fzzz
43 0.063687 1 Ag fyyy 45 0.063589 1 Ag fyzz
Vector 69 Occ=0.000000D+00 E= 6.437941D+00
MO Center= 1.7D+00, -6.2D-10, -7.4D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.498888 2 O dxy 66 -1.260901 2 O dxz
71 -0.748905 2 O dxy 72 0.629997 2 O dxz
32 -0.132405 1 Ag dxy 33 0.111382 1 Ag dxz
43 0.074453 1 Ag fyyy 45 0.074508 1 Ag fyzz
44 -0.062715 1 Ag fyyz 46 -0.062619 1 Ag fzzz
Vector 70 Occ=0.000000D+00 E= 6.748975D+00
MO Center= 1.6D+00, -1.7D-09, -2.0D-09, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -1.138561 2 O dxx 4 1.107150 1 Ag s
56 0.935500 2 O s 10 -0.816377 1 Ag px
40 0.642548 1 Ag fxyy 42 0.642298 1 Ag fxzz
25 -0.635494 1 Ag dxx 70 0.605328 2 O dxx
57 -0.588949 2 O px 67 0.581882 2 O dyy
Vector 71 Occ=0.000000D+00 E= 9.195899D+00
MO Center= -3.6D-01, -9.0D-10, -9.0D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 32.851070 1 Ag s 19 -13.731021 1 Ag dxx
22 -13.793104 1 Ag dyy 24 -13.793000 1 Ag dzz
2 -11.767734 1 Ag s 5 9.354054 1 Ag s
25 -3.973363 1 Ag dxx 3 3.862445 1 Ag s
28 -3.804258 1 Ag dyy 30 -3.804339 1 Ag dzz
Vector 72 Occ=0.000000D+00 E= 1.706921D+01
MO Center= 1.7D+00, 8.9D-11, 8.7D-11, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 7.996537 2 O s 56 4.893479 2 O s
64 -3.287184 2 O dxx 67 -3.283199 2 O dyy
69 -3.282656 2 O dzz 70 -2.448862 2 O dxx
73 -2.459760 2 O dyy 75 -2.460030 2 O dzz
48 -1.980072 2 O s 60 -1.208689 2 O s
Vector 73 Occ=0.000000D+00 E= 4.587910D+01
MO Center= -3.1D-01, 6.9D-11, 7.0D-11, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 19.929968 1 Ag s 2 -12.090473 1 Ag s
19 -9.253314 1 Ag dxx 22 -9.279929 1 Ag dyy
24 -9.279935 1 Ag dzz 5 6.556665 1 Ag s
3 5.675666 1 Ag s 1 3.995827 1 Ag s
25 -2.400368 1 Ag dxx 28 -2.320298 1 Ag dyy
Vector 74 Occ=0.000000D+00 E= 6.515861D+01
MO Center= 1.7D+00, 1.8D-11, 1.8D-11, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 5.345220 2 O s 56 4.598179 2 O s
48 -4.209662 2 O s 47 2.684723 2 O s
64 -2.214918 2 O dxx 67 -2.210606 2 O dyy
69 -2.210600 2 O dzz 73 -2.097839 2 O dyy
75 -2.097850 2 O dzz 70 -2.083237 2 O dxx
Vector 75 Occ=0.000000D+00 E= 1.128990D+02
MO Center= -3.0D-01, 5.6D-12, 5.6D-12, r^2= 5.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 7.178164 1 Ag s 2 -5.272772 1 Ag s
19 -3.386315 1 Ag dxx 22 -3.395061 1 Ag dyy
24 -3.395063 1 Ag dzz 1 3.173536 1 Ag s
3 2.325699 1 Ag s 5 2.242030 1 Ag s
25 -0.837982 1 Ag dxx 28 -0.811200 1 Ag dyy
center of mass
--------------
x = -0.06331779 y = 0.00000000 z = -0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 198.119266497125 0.000000000000
0.000000000000 0.000000000000 198.119266497125
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -13.000000 -13.000000 27.000000
1 1 0 0 -0.786948 -8.002862 -8.002862 15.218776
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 -13.778846 -51.260413 -51.260413 88.741979
2 1 1 0 -0.000001 -0.000000 -0.000000 0.000000
2 1 0 1 -0.000001 -0.000000 -0.000000 -0.000000
2 0 2 0 -15.116743 -7.558372 -7.558372 0.000000
2 0 1 1 0.712221 0.356110 0.356110 0.000000
2 0 0 2 -14.869174 -7.434587 -7.434587 0.000000
Line search:
step= 1.00 grad=-6.1D-08 hess= 2.5D-08 energy= -221.764011 mode=accept
new step= 1.00 predicted energy= -221.764011
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 2
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Ag 47.0000 -0.29339078 0.00000000 -0.00000000
2 O 8.0000 1.70348187 0.00000000 -0.00000000
Atomic Mass
-----------
Ag 106.905090
O 15.994910
Effective nuclear repulsion energy (a.u.) 99.6411290342
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.3052128986 0.0000000000 -0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Ag1O1 charge=1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ag Def2-TZVP 14 46 6s4p3d1f
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 26
Alpha electrons : 13
Beta electrons : 13
Charge : 1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 75
number of shells: 25
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.
--- ---------- --------- --------- ---------
Ag 1.60 123 10.0 590
O 0.60 49 10.0 434
Grid pruning is: on
Number of quadrature shells: 172
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=Ag1O1 charge=1 mult=1
Time after variat. SCF: 30.8
Time prior to 1st pass: 30.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62241932
Stack Space remaining (MW): 62.26 62258708
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -221.7640105596 -2.62D+02 9.38D-07 4.07D-10 31.3
d= 0,ls=0.0,diis 2 -221.7640105592 3.85D-10 7.82D-07 4.13D-09 31.7
Total DFT energy = -221.764010559179
One electron energy = -436.313211001365
Coulomb energy = 196.633581117588
Exchange-Corr. energy = -22.364837093501
Nuclear repulsion energy = 40.280456418098
Numeric. integr. density = 25.999994520677
Total iterative time = 0.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.952724D+01
MO Center= 1.7D+00, -1.7D-11, -2.0D-11, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.552618 2 O s 48 0.464126 2 O s
56 0.025229 2 O s
Vector 2 Occ=2.000000D+00 E=-4.081258D+00
MO Center= -3.0D-01, -6.7D-10, -3.4D-10, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.939949 1 Ag s 2 -0.722426 1 Ag s
4 0.411334 1 Ag s 1 0.200121 1 Ag s
Vector 3 Occ=2.000000D+00 E=-2.679167D+00
MO Center= -2.9D-01, 1.8D-08, 2.1D-08, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.884802 1 Ag px 10 0.156250 1 Ag px
Vector 4 Occ=2.000000D+00 E=-2.677716D+00
MO Center= -3.0D-01, -1.5D-08, -1.8D-08, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.678065 1 Ag pz 8 0.570382 1 Ag py
12 0.119411 1 Ag pz 11 0.100447 1 Ag py
Vector 5 Occ=2.000000D+00 E=-2.663123D+00
MO Center= -3.0D-01, 1.0D-09, 6.8D-10, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.677831 1 Ag py 9 -0.570185 1 Ag pz
11 0.120172 1 Ag py 12 -0.101087 1 Ag pz
Vector 6 Occ=2.000000D+00 E=-1.217569D+00
MO Center= 1.6D+00, -2.9D-09, -3.5D-09, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.617028 2 O s 56 0.425954 2 O s
48 -0.200220 2 O s 47 -0.129849 2 O s
5 0.060373 1 Ag s 7 -0.059742 1 Ag px
19 0.048076 1 Ag dxx 57 -0.048110 2 O px
3 -0.047212 1 Ag s 53 -0.037622 2 O px
Vector 7 Occ=2.000000D+00 E=-7.170477D-01
MO Center= 6.2D-01, 4.1D-09, 4.8D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.480232 1 Ag dxx 53 -0.285284 2 O px
25 0.280766 1 Ag dxx 24 -0.246402 1 Ag dzz
22 -0.232285 1 Ag dyy 57 -0.230434 2 O px
49 -0.195647 2 O px 5 0.172021 1 Ag s
30 -0.148560 1 Ag dzz 28 -0.140682 1 Ag dyy
Vector 8 Occ=2.000000D+00 E=-6.832002D-01
MO Center= 1.5D-01, 4.5D-09, 5.2D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.752204 1 Ag dxy 21 -0.632690 1 Ag dxz
26 0.436963 1 Ag dxy 27 -0.367536 1 Ag dxz
32 0.178609 1 Ag dxy 54 0.156240 2 O py
33 -0.150230 1 Ag dxz 55 -0.131417 2 O pz
58 0.130259 2 O py 59 -0.109563 2 O pz
Vector 9 Occ=2.000000D+00 E=-6.803917D-01
MO Center= 1.2D-02, 1.0D-08, 1.2D-08, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.785751 1 Ag dxz 20 0.660908 1 Ag dxy
27 0.458031 1 Ag dxz 26 0.385258 1 Ag dxy
33 0.189656 1 Ag dxz 32 0.159523 1 Ag dxy
55 0.124577 2 O pz 59 0.107958 2 O pz
54 0.104783 2 O py 58 0.090805 2 O py
Vector 10 Occ=2.000000D+00 E=-6.632374D-01
MO Center= -2.8D-01, -5.4D-09, -6.3D-09, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.116591 1 Ag dyz 29 0.641283 1 Ag dyz
35 0.254154 1 Ag dyz 24 0.097564 1 Ag dzz
22 -0.096283 1 Ag dyy 28 -0.055788 1 Ag dyy
30 0.055542 1 Ag dzz 5 0.044826 1 Ag s
53 -0.041008 2 O px 57 -0.035444 2 O px
Vector 11 Occ=2.000000D+00 E=-6.632098D-01
MO Center= -2.9D-01, -4.3D-09, -5.0D-09, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.561136 1 Ag dyy 24 -0.561137 1 Ag dzz
28 0.322174 1 Ag dyy 30 -0.322175 1 Ag dzz
23 0.194835 1 Ag dyz 34 0.127465 1 Ag dyy
36 -0.127464 1 Ag dzz 29 0.111865 1 Ag dyz
35 0.044257 1 Ag dyz
Vector 12 Occ=2.000000D+00 E=-5.976574D-01
MO Center= 1.2D+00, 1.6D-09, 1.5D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.445189 1 Ag dxy 21 -0.374478 1 Ag dxz
54 -0.318155 2 O py 58 -0.280916 2 O py
55 0.267623 2 O pz 26 0.250059 1 Ag dxy
59 0.236300 2 O pz 50 -0.222478 2 O py
27 -0.210341 1 Ag dxz 51 0.187142 2 O pz
Vector 13 Occ=2.000000D+00 E=-5.915545D-01
MO Center= 6.7D-01, -2.0D-08, -2.3D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.432270 1 Ag dxx 5 -0.389459 1 Ag s
53 0.322870 2 O px 57 0.312140 2 O px
22 -0.238677 1 Ag dyy 25 0.238181 1 Ag dxx
24 -0.225251 1 Ag dzz 49 0.226247 2 O px
3 0.171956 1 Ag s 31 0.166351 1 Ag dxx
Vector 14 Occ=0.000000D+00 E=-5.278284D-01
MO Center= 1.4D+00, 3.0D-08, 3.5D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.376357 1 Ag dxz 55 -0.325832 2 O pz
20 0.316583 1 Ag dxy 59 -0.299686 2 O pz
54 -0.274080 2 O py 58 -0.252087 2 O py
51 -0.221078 2 O pz 27 0.211464 1 Ag dxz
50 -0.185965 2 O py 26 0.177879 1 Ag dxy
Vector 15 Occ=0.000000D+00 E=-3.689361D-01
MO Center= -7.0D-01, 9.9D-09, 1.3D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.152665 1 Ag s 3 -0.386680 1 Ag s
4 -0.342718 1 Ag s 2 0.235891 1 Ag s
13 -0.197976 1 Ag px 6 0.194735 1 Ag s
57 0.161307 2 O px 56 -0.149610 2 O s
53 0.142570 2 O px 7 0.125021 1 Ag px
Vector 16 Occ=0.000000D+00 E=-2.161142D-01
MO Center= -3.6D-01, -4.5D-09, -5.3D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.496023 1 Ag pz 14 0.417241 1 Ag py
18 0.398361 1 Ag pz 17 0.335086 1 Ag py
9 -0.191478 1 Ag pz 8 -0.161066 1 Ag py
55 -0.078738 2 O pz 59 -0.075365 2 O pz
54 -0.066231 2 O py 58 -0.063395 2 O py
Vector 17 Occ=0.000000D+00 E=-2.110797D-01
MO Center= -3.8D-01, 7.9D-09, 8.9D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.483638 1 Ag py 17 0.411606 1 Ag py
15 -0.406818 1 Ag pz 18 -0.346232 1 Ag pz
8 -0.189196 1 Ag py 9 0.159145 1 Ag pz
54 -0.070578 2 O py 58 -0.065583 2 O py
55 0.059368 2 O pz 59 0.055166 2 O pz
Vector 18 Occ=0.000000D+00 E=-1.602170D-01
MO Center= 1.2D-01, -2.8D-08, -3.4D-08, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.922924 1 Ag px 6 0.591348 1 Ag s
13 0.499701 1 Ag px 60 -0.375763 2 O s
56 -0.285670 2 O s 52 -0.185495 2 O s
7 -0.149411 1 Ag px 19 0.143037 1 Ag dxx
57 0.135760 2 O px 5 -0.115506 1 Ag s
Vector 19 Occ=0.000000D+00 E=-8.320132D-02
MO Center= -8.9D-01, 3.5D-08, 4.2D-08, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.620296 1 Ag s 6 -2.138288 1 Ag s
31 -0.795668 1 Ag dxx 34 -0.764290 1 Ag dyy
36 -0.763889 1 Ag dzz 28 -0.440405 1 Ag dyy
30 -0.440161 1 Ag dzz 25 -0.399177 1 Ag dxx
3 -0.397132 1 Ag s 4 -0.267595 1 Ag s
Vector 20 Occ=0.000000D+00 E=-9.116660D-03
MO Center= 4.8D-01, 3.7D-08, 4.4D-08, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.991398 1 Ag pz 14 0.833867 1 Ag py
18 -0.744363 1 Ag pz 17 -0.626073 1 Ag py
63 -0.416866 2 O pz 62 -0.350656 2 O py
9 -0.174786 1 Ag pz 8 -0.147012 1 Ag py
12 -0.115296 1 Ag pz 59 0.111076 2 O pz
Vector 21 Occ=0.000000D+00 E=-8.089582D-03
MO Center= 2.2D+00, -1.3D-07, -1.6D-07, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.078265 2 O px 60 0.830962 2 O s
56 -0.684347 2 O s 6 -0.563315 1 Ag s
31 0.362708 1 Ag dxx 13 -0.329938 1 Ag px
57 -0.323849 2 O px 5 0.149818 1 Ag s
53 -0.134313 2 O px 4 0.121413 1 Ag s
Vector 22 Occ=0.000000D+00 E=-4.864920D-03
MO Center= 4.3D-01, 1.1D-09, 1.4D-09, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.003432 1 Ag py 15 -0.844014 1 Ag pz
17 -0.755335 1 Ag py 18 0.635356 1 Ag pz
62 -0.399471 2 O py 63 0.335956 2 O pz
8 -0.176280 1 Ag py 9 0.148275 1 Ag pz
11 -0.120034 1 Ag py 58 0.107020 2 O py
Vector 23 Occ=0.000000D+00 E= 5.797887D-03
MO Center= 6.4D-01, 1.4D-07, 1.7D-07, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.020143 2 O pz 62 0.858034 2 O py
18 -0.824547 1 Ag pz 17 -0.693567 1 Ag py
15 0.345421 1 Ag pz 59 -0.321459 2 O pz
14 0.290578 1 Ag py 58 -0.270377 2 O py
33 0.134822 1 Ag dxz 21 -0.117946 1 Ag dxz
Vector 24 Occ=0.000000D+00 E= 9.728217D-03
MO Center= 6.9D-01, 2.9D-10, 1.5D-09, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 1.034813 2 O py 63 -0.870403 2 O pz
17 -0.812321 1 Ag py 18 0.683233 1 Ag pz
14 0.334014 1 Ag py 58 -0.323854 2 O py
15 -0.280920 1 Ag pz 59 0.272401 2 O pz
32 0.119517 1 Ag dxy 20 -0.115275 1 Ag dxy
Vector 25 Occ=0.000000D+00 E= 2.995934D-02
MO Center= -2.5D-01, -5.4D-08, -6.6D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 3.340183 2 O s 16 -1.963117 1 Ag px
56 -1.864083 2 O s 6 -1.483614 1 Ag s
13 0.800258 1 Ag px 61 -0.567075 2 O px
5 -0.491128 1 Ag s 7 -0.198860 1 Ag px
57 0.193087 2 O px 73 0.176783 2 O dyy
Vector 26 Occ=0.000000D+00 E= 1.053232D-01
MO Center= 1.1D+00, 1.2D-08, 1.4D-08, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 3.639381 2 O s 61 -2.273459 2 O px
13 -1.905916 1 Ag px 56 -1.440746 2 O s
6 -0.997443 1 Ag s 34 -0.648328 1 Ag dyy
36 -0.649568 1 Ag dzz 5 -0.483679 1 Ag s
31 -0.328862 1 Ag dxx 25 -0.295407 1 Ag dxx
Vector 27 Occ=0.000000D+00 E= 1.508135D-01
MO Center= -2.9D-01, -8.4D-09, -1.0D-08, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.976480 1 Ag dyy 36 -0.976562 1 Ag dzz
35 0.330176 1 Ag dyz 28 -0.317187 1 Ag dyy
30 0.317208 1 Ag dzz 22 -0.248678 1 Ag dyy
24 0.248707 1 Ag dzz 29 -0.107249 1 Ag dyz
23 -0.084087 1 Ag dyz
Vector 28 Occ=0.000000D+00 E= 1.509323D-01
MO Center= -2.9D-01, -8.3D-09, -1.0D-08, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.952672 1 Ag dyz 29 -0.634355 1 Ag dyz
23 -0.497149 1 Ag dyz 36 0.173833 1 Ag dzz
34 -0.156277 1 Ag dyy 30 -0.055950 1 Ag dzz
28 0.051291 1 Ag dyy 24 -0.045199 1 Ag dzz
74 0.044611 2 O dyz 22 0.038847 1 Ag dyy
Vector 29 Occ=0.000000D+00 E= 2.225746D-01
MO Center= -7.7D-03, 3.7D-10, 4.6D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.763179 1 Ag dxz 32 1.483162 1 Ag dxy
63 -0.582881 2 O pz 27 -0.498361 1 Ag dxz
62 -0.490312 2 O py 26 -0.419214 1 Ag dxy
21 -0.381548 1 Ag dxz 20 -0.320953 1 Ag dxy
18 0.301223 1 Ag pz 17 0.253386 1 Ag py
Vector 30 Occ=0.000000D+00 E= 2.296775D-01
MO Center= -5.5D-03, -1.8D-09, -3.7D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.767143 1 Ag dxy 33 -1.486497 1 Ag dxz
62 -0.577579 2 O py 26 -0.498161 1 Ag dxy
63 0.485852 2 O pz 27 0.419046 1 Ag dxz
20 -0.378209 1 Ag dxy 21 0.318145 1 Ag dxz
17 0.292792 1 Ag py 18 -0.246291 1 Ag pz
Vector 31 Occ=0.000000D+00 E= 3.390167D-01
MO Center= -5.3D-02, -1.1D-08, -1.1D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.826121 1 Ag s 31 -3.911718 1 Ag dxx
60 3.234031 2 O s 13 -2.336332 1 Ag px
6 -1.762782 1 Ag s 28 -1.194808 1 Ag dyy
30 -1.194514 1 Ag dzz 61 -1.037269 2 O px
56 0.971132 2 O s 57 -0.953798 2 O px
Vector 32 Occ=0.000000D+00 E= 5.647171D-01
MO Center= -2.5D-01, -6.4D-09, -5.2D-09, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.479572 1 Ag s 31 2.087095 1 Ag dxx
60 -1.729647 2 O s 13 1.643116 1 Ag px
56 -1.421853 2 O s 5 1.211964 1 Ag s
25 -1.118155 1 Ag dxx 2 -1.034630 1 Ag s
61 1.032167 2 O px 28 -0.970285 1 Ag dyy
Vector 33 Occ=0.000000D+00 E= 7.075507D-01
MO Center= 1.8D+00, -4.2D-08, -5.6D-08, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.734977 2 O s 5 4.990694 1 Ag s
60 -3.775181 2 O s 52 -2.415077 2 O s
31 -1.257141 1 Ag dxx 34 -1.218151 1 Ag dyy
36 -1.218422 1 Ag dzz 73 -1.126612 2 O dyy
75 -1.123256 2 O dzz 70 -1.099650 2 O dxx
Vector 34 Occ=0.000000D+00 E= 7.595929D-01
MO Center= 1.6D+00, 6.7D-08, 7.9D-08, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.336092 2 O pz 58 1.123967 2 O py
63 -0.728221 2 O pz 55 -0.628364 2 O pz
62 -0.612604 2 O py 54 -0.528600 2 O py
18 0.221172 1 Ag pz 33 -0.219151 1 Ag dxz
51 -0.203515 2 O pz 17 0.186058 1 Ag py
Vector 35 Occ=0.000000D+00 E= 7.766973D-01
MO Center= 1.6D+00, -3.0D-09, 1.7D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.338011 2 O py 59 -1.125581 2 O pz
62 -0.723212 2 O py 54 -0.620634 2 O py
63 0.608391 2 O pz 55 0.522100 2 O pz
17 0.219410 1 Ag py 32 -0.219831 1 Ag dxy
50 -0.202417 2 O py 18 -0.184575 1 Ag pz
Vector 36 Occ=0.000000D+00 E= 8.364956D-01
MO Center= 1.4D+00, -3.1D-08, -3.6D-08, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 21.944802 1 Ag s 34 -6.285752 1 Ag dyy
36 -6.285057 1 Ag dzz 31 -5.066285 1 Ag dxx
56 -3.033067 2 O s 28 -2.736852 1 Ag dyy
30 -2.736760 1 Ag dzz 4 -2.703132 1 Ag s
25 -2.543631 1 Ag dxx 57 2.225781 2 O px
Vector 37 Occ=0.000000D+00 E= 9.903960D-01
MO Center= -3.1D-01, -1.2D-08, -1.1D-08, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 58.830210 1 Ag s 31 -16.860088 1 Ag dxx
34 -16.459365 1 Ag dyy 36 -16.458007 1 Ag dzz
28 -7.985159 1 Ag dyy 30 -7.985430 1 Ag dzz
25 -7.904681 1 Ag dxx 4 -4.748156 1 Ag s
6 -3.756399 1 Ag s 19 -2.758616 1 Ag dxx
Vector 38 Occ=0.000000D+00 E= 1.182718D+00
MO Center= 1.7D+00, 6.8D-10, 8.2D-10, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.850293 2 O dyy 75 -0.850285 2 O dzz
74 0.295640 2 O dyz 34 -0.082799 1 Ag dyy
36 0.082386 1 Ag dzz 22 0.041444 1 Ag dyy
24 -0.041501 1 Ag dzz 40 0.032648 1 Ag fxyy
42 -0.032641 1 Ag fxzz 35 -0.028717 1 Ag dyz
Vector 39 Occ=0.000000D+00 E= 1.184043D+00
MO Center= 1.5D+00, -3.6D-10, -3.7D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 19.300153 1 Ag s 36 -5.340456 1 Ag dzz
34 -5.313335 1 Ag dyy 31 -4.958676 1 Ag dxx
25 -2.533524 1 Ag dxx 28 -2.444207 1 Ag dyy
30 -2.449293 1 Ag dzz 4 -1.940180 1 Ag s
74 1.601617 2 O dyz 60 -1.036379 2 O s
Vector 40 Occ=0.000000D+00 E= 1.216400D+00
MO Center= 6.0D-01, 2.3D-08, 2.6D-08, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 48.951258 1 Ag s 34 -13.476371 1 Ag dyy
36 -13.467467 1 Ag dzz 31 -12.504838 1 Ag dxx
25 -6.445833 1 Ag dxx 28 -6.185246 1 Ag dyy
30 -6.182552 1 Ag dzz 4 -4.968901 1 Ag s
60 -3.078056 2 O s 6 -2.165564 1 Ag s
Vector 41 Occ=0.000000D+00 E= 1.225179D+00
MO Center= 1.2D+00, -1.4D-08, -1.6D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.162193 2 O dxz 12 -0.990324 1 Ag pz
71 0.977620 2 O dxy 11 -0.833046 1 Ag py
15 0.750827 1 Ag pz 14 0.631585 1 Ag py
33 0.571780 1 Ag dxz 32 0.480973 1 Ag dxy
9 0.433911 1 Ag pz 8 0.365000 1 Ag py
Vector 42 Occ=0.000000D+00 E= 1.247539D+00
MO Center= 4.8D-01, 3.9D-09, 3.5D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.483425 1 Ag py 12 -1.247836 1 Ag pz
14 -1.002574 1 Ag py 15 0.843351 1 Ag pz
71 -0.830634 2 O dxy 72 0.698717 2 O dxz
8 -0.680051 1 Ag py 9 0.572050 1 Ag pz
32 -0.416964 1 Ag dxy 33 0.350744 1 Ag dxz
Vector 43 Occ=0.000000D+00 E= 1.255817D+00
MO Center= 1.1D-01, 1.2D-08, 1.4D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.529529 1 Ag pz 11 1.286617 1 Ag py
15 -0.835091 1 Ag pz 9 -0.752015 1 Ag pz
14 -0.702466 1 Ag py 72 0.680266 2 O dxz
8 -0.632584 1 Ag py 71 0.572229 2 O dxy
18 0.348994 1 Ag pz 33 0.311453 1 Ag dxz
Vector 44 Occ=0.000000D+00 E= 1.276329D+00
MO Center= 7.8D-01, 2.3D-09, 1.5D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.058643 1 Ag py 71 1.057792 2 O dxy
12 -0.890514 1 Ag pz 72 -0.889798 2 O dxz
8 -0.539558 1 Ag py 14 -0.500710 1 Ag py
32 0.502406 1 Ag dxy 9 0.453868 1 Ag pz
15 0.421190 1 Ag pz 33 -0.422616 1 Ag dxz
Vector 45 Occ=0.000000D+00 E= 1.544846D+00
MO Center= -2.3D-01, 1.7D-09, 1.7D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 7.129378 1 Ag s 31 -2.384344 1 Ag dxx
10 -1.632299 1 Ag px 34 -1.622953 1 Ag dyy
36 -1.618391 1 Ag dzz 30 -1.525128 1 Ag dzz
28 -1.514433 1 Ag dyy 19 -1.087073 1 Ag dxx
13 0.867634 1 Ag px 7 0.755228 1 Ag px
Vector 46 Occ=0.000000D+00 E= 1.723429D+00
MO Center= -2.9D-01, -3.2D-09, -3.7D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.344678 1 Ag dyy 30 -1.345218 1 Ag dzz
22 -0.928420 1 Ag dyy 24 0.928256 1 Ag dzz
34 -0.620662 1 Ag dyy 36 0.620152 1 Ag dzz
29 0.486760 1 Ag dyz 23 -0.335982 1 Ag dyz
35 -0.224537 1 Ag dyz 73 0.044812 2 O dyy
Vector 47 Occ=0.000000D+00 E= 1.723564D+00
MO Center= -2.9D-01, -3.9D-09, -5.0D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.689119 1 Ag dyz 23 -1.856124 1 Ag dyz
35 -1.240545 1 Ag dyz 28 -0.282097 1 Ag dyy
30 0.204533 1 Ag dzz 24 -0.179770 1 Ag dzz
5 0.166547 1 Ag s 22 0.156119 1 Ag dyy
36 -0.148723 1 Ag dzz 74 0.090619 2 O dyz
Vector 48 Occ=0.000000D+00 E= 1.776815D+00
MO Center= -2.2D-01, -3.3D-09, -3.9D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.134727 1 Ag dxz 26 1.795718 1 Ag dxy
21 -1.437227 1 Ag dxz 20 -1.208986 1 Ag dxy
33 -1.075151 1 Ag dxz 32 -0.904410 1 Ag dxy
63 0.211924 2 O pz 72 0.195222 2 O dxz
62 0.178269 2 O py 71 0.164219 2 O dxy
Vector 49 Occ=0.000000D+00 E= 1.786911D+00
MO Center= -2.1D-01, -2.0D-09, -2.5D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.131631 1 Ag dxy 27 -1.793114 1 Ag dxz
20 -1.434206 1 Ag dxy 21 1.206445 1 Ag dxz
32 -1.069600 1 Ag dxy 33 0.899741 1 Ag dxz
62 0.210374 2 O py 71 0.206714 2 O dxy
63 -0.176966 2 O pz 72 -0.173886 2 O dxz
Vector 50 Occ=0.000000D+00 E= 2.071067D+00
MO Center= 8.6D-02, -5.5D-09, -6.2D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.525931 1 Ag s 34 -2.621839 1 Ag dyy
36 -2.621245 1 Ag dzz 25 -2.396509 1 Ag dxx
4 -2.108136 1 Ag s 60 -1.378779 2 O s
31 -1.322474 1 Ag dxx 10 -1.112047 1 Ag px
13 0.937895 1 Ag px 56 0.850169 2 O s
Vector 51 Occ=0.000000D+00 E= 2.237957D+00
MO Center= -2.9D-01, 5.9D-10, 6.7D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.907331 1 Ag fxyy 42 -1.907318 1 Ag fxzz
41 0.666215 1 Ag fxyz
Vector 52 Occ=0.000000D+00 E= 2.238027D+00
MO Center= -2.9D-01, 3.8D-10, 4.9D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.813028 1 Ag fxyz 42 0.341083 1 Ag fxzz
40 -0.324852 1 Ag fxyy 5 0.171386 1 Ag s
4 -0.095103 1 Ag s 56 0.076292 2 O s
25 -0.057291 1 Ag dxx 34 -0.056363 1 Ag dyy
36 -0.055726 1 Ag dzz 10 -0.039508 1 Ag px
Vector 53 Occ=0.000000D+00 E= 2.242963D+00
MO Center= -2.9D-01, -1.0D-09, -1.2D-09, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.086526 1 Ag fyzz 44 1.265885 1 Ag fyyz
43 -0.583136 1 Ag fyyy 39 -0.397395 1 Ag fxxz
38 -0.334259 1 Ag fxxy 46 -0.288364 1 Ag fzzz
72 -0.038926 2 O dxz 71 -0.032741 2 O dxy
Vector 54 Occ=0.000000D+00 E= 2.243244D+00
MO Center= -2.9D-01, -1.1D-09, -1.4D-09, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.987318 1 Ag fyyz 45 -1.128076 1 Ag fyzz
46 -0.725991 1 Ag fzzz 43 0.451586 1 Ag fyyy
38 -0.221036 1 Ag fxxy 39 0.185906 1 Ag fxxz
Vector 55 Occ=0.000000D+00 E= 2.256543D+00
MO Center= -2.5D-01, 9.1D-10, 1.1D-09, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.824569 1 Ag fxxz 38 1.534817 1 Ag fxxy
46 -0.534425 1 Ag fzzz 43 -0.524087 1 Ag fyyy
44 -0.194215 1 Ag fyyz 72 0.174811 2 O dxz
71 0.147050 2 O dxy 59 -0.098251 2 O pz
58 -0.082648 2 O py 33 0.081260 1 Ag dxz
Vector 56 Occ=0.000000D+00 E= 2.267076D+00
MO Center= -2.5D-01, -7.1D-10, -1.1D-09, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.854003 1 Ag fxxy 39 -1.559574 1 Ag fxxz
44 0.628449 1 Ag fyyz 45 -0.598668 1 Ag fyzz
43 -0.408669 1 Ag fyyy 46 0.302151 1 Ag fzzz
71 0.182051 2 O dxy 72 -0.153140 2 O dxz
58 -0.100901 2 O py 59 0.084878 2 O pz
Vector 57 Occ=0.000000D+00 E= 2.494468D+00
MO Center= 2.8D-01, 3.4D-09, 3.1D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.659240 2 O s 4 -3.009683 1 Ag s
5 -1.285938 1 Ag s 40 1.218591 1 Ag fxyy
42 1.206840 1 Ag fxzz 73 -1.142747 2 O dyy
75 -1.140679 2 O dzz 19 1.088501 1 Ag dxx
57 -1.036721 2 O px 3 0.932873 1 Ag s
Vector 58 Occ=0.000000D+00 E= 2.695291D+00
MO Center= 1.6D+00, -2.4D-09, -2.6D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.853439 2 O s 4 2.469902 1 Ag s
70 -2.236481 2 O dxx 73 -2.220120 2 O dyy
75 -2.218012 2 O dzz 60 -2.195776 2 O s
5 2.129548 1 Ag s 3 -0.865428 1 Ag s
19 -0.837098 1 Ag dxx 52 -0.785511 2 O s
Vector 59 Occ=0.000000D+00 E= 2.958989D+00
MO Center= -3.4D-01, -1.0D-10, 1.3D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 14.640288 1 Ag s 5 13.528014 1 Ag s
3 -4.823437 1 Ag s 22 -4.414617 1 Ag dyy
24 -4.414349 1 Ag dzz 25 -4.323085 1 Ag dxx
19 -4.098057 1 Ag dxx 28 -3.659592 1 Ag dyy
30 -3.660174 1 Ag dzz 34 -3.140408 1 Ag dyy
Vector 60 Occ=0.000000D+00 E= 4.594065D+00
MO Center= 1.7D+00, 5.8D-09, 6.9D-09, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.180559 2 O pz 54 0.993204 2 O py
51 -0.974118 2 O pz 50 -0.819524 2 O py
59 -0.705555 2 O pz 58 -0.593583 2 O py
63 0.291773 2 O pz 62 0.245469 2 O py
18 -0.078502 1 Ag pz 17 -0.066044 1 Ag py
Vector 61 Occ=0.000000D+00 E= 4.627334D+00
MO Center= 1.7D+00, 6.9D-11, 5.4D-11, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.184329 2 O py 55 -0.996374 2 O pz
50 -0.971989 2 O py 51 0.817734 2 O pz
58 -0.706041 2 O py 59 0.593991 2 O pz
62 0.291427 2 O py 63 -0.245177 2 O pz
17 -0.078267 1 Ag py 18 0.065846 1 Ag pz
Vector 62 Occ=0.000000D+00 E= 4.717581D+00
MO Center= 1.7D+00, -4.3D-09, -5.2D-09, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.382909 1 Ag s 53 1.628588 2 O px
31 -1.599050 1 Ag dxx 57 -1.337014 2 O px
49 -1.258407 2 O px 56 1.216211 2 O s
34 -1.172389 1 Ag dyy 36 -1.172440 1 Ag dzz
4 -0.854222 1 Ag s 28 -0.587888 1 Ag dyy
Vector 63 Occ=0.000000D+00 E= 5.291119D+00
MO Center= -2.9D-01, 8.5D-10, 1.0D-09, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -1.693214 1 Ag fxxz 44 -1.690950 1 Ag fyyz
46 -1.692477 1 Ag fzzz 12 1.585034 1 Ag pz
38 -1.424311 1 Ag fxxy 43 -1.424025 1 Ag fyyy
45 -1.421404 1 Ag fyzz 11 1.333312 1 Ag py
9 1.278672 1 Ag pz 8 1.075603 1 Ag py
Vector 64 Occ=0.000000D+00 E= 5.304935D+00
MO Center= -2.9D-01, -1.3D-11, -9.0D-11, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -1.692644 1 Ag fxxy 43 -1.691770 1 Ag fyyy
45 -1.693293 1 Ag fyzz 11 1.584086 1 Ag py
39 1.423832 1 Ag fxxz 44 1.425379 1 Ag fyyz
46 1.422763 1 Ag fzzz 12 -1.332514 1 Ag pz
8 1.279054 1 Ag py 9 -1.075925 1 Ag pz
Vector 65 Occ=0.000000D+00 E= 5.537138D+00
MO Center= -9.8D-02, -1.9D-09, -2.3D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.511564 1 Ag s 10 -2.353467 1 Ag px
40 2.252550 1 Ag fxyy 42 2.251948 1 Ag fxzz
37 2.206590 1 Ag fxxx 7 -1.550523 1 Ag px
13 1.217935 1 Ag px 34 -1.139729 1 Ag dyy
36 -1.139819 1 Ag dzz 25 -0.950072 1 Ag dxx
Vector 66 Occ=0.000000D+00 E= 6.343043D+00
MO Center= 1.7D+00, 8.7D-10, 1.0D-09, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.960134 2 O dyy 69 -0.960110 2 O dzz
73 -0.449526 2 O dyy 75 0.449512 2 O dzz
68 0.334574 2 O dyz 74 -0.156644 2 O dyz
34 0.033799 1 Ag dyy 36 -0.033810 1 Ag dzz
Vector 67 Occ=0.000000D+00 E= 6.354542D+00
MO Center= 1.7D+00, 4.1D-10, 4.9D-10, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.918552 2 O dyz 74 -0.897397 2 O dyz
69 0.196263 2 O dzz 67 -0.138017 2 O dyy
75 -0.092422 2 O dzz 35 0.067448 1 Ag dyz
73 0.063937 2 O dyy 4 0.048208 1 Ag s
5 0.044853 1 Ag s 10 -0.045011 1 Ag px
Vector 68 Occ=0.000000D+00 E= 6.398283D+00
MO Center= 1.7D+00, 2.1D-09, 2.5D-09, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.498869 2 O dxz 65 1.260857 2 O dxy
72 -0.749420 2 O dxz 71 -0.630416 2 O dxy
33 -0.132995 1 Ag dxz 32 -0.111876 1 Ag dxy
44 0.075636 1 Ag fyyz 46 0.075694 1 Ag fzzz
43 0.063686 1 Ag fyyy 45 0.063588 1 Ag fyzz
Vector 69 Occ=0.000000D+00 E= 6.437939D+00
MO Center= 1.7D+00, -6.5D-10, -7.7D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.498901 2 O dxy 66 -1.260884 2 O dxz
71 -0.748912 2 O dxy 72 0.629989 2 O dxz
32 -0.132406 1 Ag dxy 33 0.111381 1 Ag dxz
43 0.074453 1 Ag fyyy 45 0.074509 1 Ag fyzz
44 -0.062714 1 Ag fyyz 46 -0.062618 1 Ag fzzz
Vector 70 Occ=0.000000D+00 E= 6.748973D+00
MO Center= 1.6D+00, -1.8D-09, -2.1D-09, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -1.138561 2 O dxx 4 1.107150 1 Ag s
56 0.935500 2 O s 10 -0.816378 1 Ag px
40 0.642549 1 Ag fxyy 42 0.642298 1 Ag fxzz
25 -0.635495 1 Ag dxx 70 0.605328 2 O dxx
57 -0.588949 2 O px 67 0.581883 2 O dyy
Vector 71 Occ=0.000000D+00 E= 9.195899D+00
MO Center= -3.6D-01, -9.0D-10, -9.0D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 32.851070 1 Ag s 19 -13.731021 1 Ag dxx
22 -13.793104 1 Ag dyy 24 -13.793000 1 Ag dzz
2 -11.767734 1 Ag s 5 9.354054 1 Ag s
25 -3.973363 1 Ag dxx 3 3.862445 1 Ag s
28 -3.804258 1 Ag dyy 30 -3.804339 1 Ag dzz
Vector 72 Occ=0.000000D+00 E= 1.706920D+01
MO Center= 1.7D+00, 8.8D-11, 8.6D-11, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 7.996537 2 O s 56 4.893479 2 O s
64 -3.287184 2 O dxx 67 -3.283199 2 O dyy
69 -3.282656 2 O dzz 70 -2.448862 2 O dxx
73 -2.459760 2 O dyy 75 -2.460029 2 O dzz
48 -1.980072 2 O s 60 -1.208688 2 O s
Vector 73 Occ=0.000000D+00 E= 4.587910D+01
MO Center= -3.1D-01, 6.9D-11, 7.0D-11, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 19.929968 1 Ag s 2 -12.090473 1 Ag s
19 -9.253314 1 Ag dxx 22 -9.279929 1 Ag dyy
24 -9.279935 1 Ag dzz 5 6.556665 1 Ag s
3 5.675666 1 Ag s 1 3.995827 1 Ag s
25 -2.400368 1 Ag dxx 28 -2.320298 1 Ag dyy
Vector 74 Occ=0.000000D+00 E= 6.515861D+01
MO Center= 1.7D+00, 1.8D-11, 1.8D-11, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 5.345220 2 O s 56 4.598179 2 O s
48 -4.209662 2 O s 47 2.684723 2 O s
64 -2.214918 2 O dxx 67 -2.210606 2 O dyy
69 -2.210600 2 O dzz 73 -2.097839 2 O dyy
75 -2.097850 2 O dzz 70 -2.083237 2 O dxx
Vector 75 Occ=0.000000D+00 E= 1.128990D+02
MO Center= -3.0D-01, 5.6D-12, 5.6D-12, r^2= 5.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 7.178164 1 Ag s 2 -5.272772 1 Ag s
19 -3.386315 1 Ag dxx 22 -3.395061 1 Ag dyy
24 -3.395063 1 Ag dzz 1 3.173536 1 Ag s
3 2.325699 1 Ag s 5 2.242030 1 Ag s
25 -0.837982 1 Ag dxx 28 -0.811200 1 Ag dyy
center of mass
--------------
x = -0.06331779 y = 0.00000000 z = -0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 198.119266497125 0.000000000000
0.000000000000 0.000000000000 198.119266497125
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -13.000000 -13.000000 27.000000
1 1 0 0 -0.786966 -8.002871 -8.002871 15.218776
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 -13.778895 -51.260437 -51.260437 88.741979
2 1 1 0 -0.000001 -0.000000 -0.000000 0.000000
2 1 0 1 -0.000001 -0.000000 -0.000000 -0.000000
2 0 2 0 -15.116734 -7.558367 -7.558367 0.000000
2 0 1 1 0.712216 0.356108 0.356108 0.000000
2 0 0 2 -14.869134 -7.434567 -7.434567 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 26
Alpha electrons : 13
Beta electrons : 13
Charge : 1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 75
number of shells: 25
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.
--- ---------- --------- --------- ---------
Ag 1.60 123 10.0 590
O 0.60 49 10.0 434
Grid pruning is: on
Number of quadrature shells: 172
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
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=Ag1O1 charge=1 mult=1
charge = 1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ag -0.554428 0.000000 -0.000000 -0.000006 -0.000000 -0.000000
2 O 3.219114 0.000000 -0.000000 0.000006 0.000000 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 0.27 |
----------------------------------------
| WALL | 0.02 | 0.30 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -221.76401056 -3.6D-08 0.00001 0.00001 0.00024 0.00042 33.6
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.99687 0.00001
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -221.76401056 -3.6D-08 0.00001 0.00001 0.00024 0.00042 33.6
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.99687 0.00001
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Ag 47.0000 -0.29339078 0.00000000 -0.00000000
2 O 8.0000 1.70348187 0.00000000 -0.00000000
Atomic Mass
-----------
Ag 106.905090
O 15.994910
Effective nuclear repulsion energy (a.u.) 99.6411290342
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.3052128986 0.0000000000 -0.0000000000
Final and change from initial internal coordinates
--------------------------------------------------
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Change
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.99687 0.00828
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 O | 1 Ag | 3.77354 | 1.99687
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
Task times cpu: 25.5s wall: 31.3s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Ag1O1 charge=1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ag Def2-TZVP 14 46 6s4p3d1f
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 26
Alpha electrons : 13
Beta electrons : 13
Charge : 1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 75
number of shells: 25
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.
--- ---------- --------- --------- ---------
Ag 1.60 123 10.0 590
O 0.60 49 10.0 434
Grid pruning is: on
Number of quadrature shells: 172
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=Ag1O1 charge=1 mult=1
Time after variat. SCF: 35.1
Time prior to 1st pass: 35.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62241932
Stack Space remaining (MW): 62.26 62258708
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -221.7640105596 -2.62D+02 4.48D-07 1.05D-10 35.6
d= 0,ls=0.0,diis 2 -221.7640105596 3.67D-11 3.47D-07 7.46D-10 36.0
Total DFT energy = -221.764010559596
One electron energy = -436.313204595860
Coulomb energy = 196.633570183309
Exchange-Corr. energy = -22.364832565143
Nuclear repulsion energy = 40.280456418098
Numeric. integr. density = 25.999994520687
Total iterative time = 0.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.952724D+01
MO Center= 1.7D+00, -1.8D-11, -2.1D-11, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.552618 2 O s 48 0.464126 2 O s
56 0.025229 2 O s
Vector 2 Occ=2.000000D+00 E=-4.081257D+00
MO Center= -3.0D-01, -5.8D-10, -2.4D-10, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.939949 1 Ag s 2 -0.722426 1 Ag s
4 0.411334 1 Ag s 1 0.200121 1 Ag s
Vector 3 Occ=2.000000D+00 E=-2.679165D+00
MO Center= -2.9D-01, 1.9D-08, 2.2D-08, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.884802 1 Ag px 10 0.156250 1 Ag px
Vector 4 Occ=2.000000D+00 E=-2.677715D+00
MO Center= -3.0D-01, -1.6D-08, -1.9D-08, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.678071 1 Ag pz 8 0.570374 1 Ag py
12 0.119412 1 Ag pz 11 0.100446 1 Ag py
Vector 5 Occ=2.000000D+00 E=-2.663122D+00
MO Center= -3.0D-01, 1.1D-09, 7.2D-10, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.677837 1 Ag py 9 -0.570178 1 Ag pz
11 0.120173 1 Ag py 12 -0.101086 1 Ag pz
Vector 6 Occ=2.000000D+00 E=-1.217568D+00
MO Center= 1.6D+00, -3.0D-09, -3.6D-09, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.617028 2 O s 56 0.425954 2 O s
48 -0.200220 2 O s 47 -0.129849 2 O s
5 0.060373 1 Ag s 7 -0.059742 1 Ag px
19 0.048076 1 Ag dxx 57 -0.048110 2 O px
3 -0.047212 1 Ag s 53 -0.037623 2 O px
Vector 7 Occ=2.000000D+00 E=-7.170468D-01
MO Center= 6.2D-01, 4.3D-09, 5.0D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.480231 1 Ag dxx 53 -0.285285 2 O px
25 0.280766 1 Ag dxx 24 -0.246403 1 Ag dzz
22 -0.232284 1 Ag dyy 57 -0.230434 2 O px
49 -0.195647 2 O px 5 0.172021 1 Ag s
30 -0.148560 1 Ag dzz 28 -0.140681 1 Ag dyy
Vector 8 Occ=2.000000D+00 E=-6.831993D-01
MO Center= 1.5D-01, 4.7D-09, 5.4D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.752210 1 Ag dxy 21 -0.632681 1 Ag dxz
26 0.436967 1 Ag dxy 27 -0.367531 1 Ag dxz
32 0.178611 1 Ag dxy 54 0.156242 2 O py
33 -0.150229 1 Ag dxz 55 -0.131415 2 O pz
58 0.130260 2 O py 59 -0.109562 2 O pz
Vector 9 Occ=2.000000D+00 E=-6.803908D-01
MO Center= 1.2D-02, 1.1D-08, 1.3D-08, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.785758 1 Ag dxz 20 0.660899 1 Ag dxy
27 0.458036 1 Ag dxz 26 0.385253 1 Ag dxy
33 0.189658 1 Ag dxz 32 0.159521 1 Ag dxy
55 0.124578 2 O pz 59 0.107959 2 O pz
54 0.104782 2 O py 58 0.090804 2 O py
Vector 10 Occ=2.000000D+00 E=-6.632365D-01
MO Center= -2.8D-01, -5.6D-09, -6.6D-09, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.116586 1 Ag dyz 29 0.641280 1 Ag dyz
35 0.254154 1 Ag dyz 24 0.097577 1 Ag dzz
22 -0.096295 1 Ag dyy 28 -0.055795 1 Ag dyy
30 0.055549 1 Ag dzz 5 0.044826 1 Ag s
53 -0.041008 2 O px 57 -0.035444 2 O px
Vector 11 Occ=2.000000D+00 E=-6.632089D-01
MO Center= -2.9D-01, -4.5D-09, -5.3D-09, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.561134 1 Ag dyy 24 -0.561135 1 Ag dzz
28 0.322173 1 Ag dyy 30 -0.322174 1 Ag dzz
23 0.194860 1 Ag dyz 34 0.127465 1 Ag dyy
36 -0.127464 1 Ag dzz 29 0.111879 1 Ag dyz
35 0.044263 1 Ag dyz
Vector 12 Occ=2.000000D+00 E=-5.976566D-01
MO Center= 1.2D+00, 1.7D-09, 1.6D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.445194 1 Ag dxy 21 -0.374474 1 Ag dxz
54 -0.318158 2 O py 58 -0.280919 2 O py
55 0.267620 2 O pz 26 0.250062 1 Ag dxy
59 0.236297 2 O pz 50 -0.222480 2 O py
27 -0.210339 1 Ag dxz 51 0.187140 2 O pz
Vector 13 Occ=2.000000D+00 E=-5.915537D-01
MO Center= 6.7D-01, -2.1D-08, -2.4D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.432270 1 Ag dxx 5 -0.389459 1 Ag s
53 0.322870 2 O px 57 0.312140 2 O px
22 -0.238677 1 Ag dyy 25 0.238181 1 Ag dxx
24 -0.225250 1 Ag dzz 49 0.226246 2 O px
3 0.171956 1 Ag s 31 0.166351 1 Ag dxx
Vector 14 Occ=0.000000D+00 E=-5.278276D-01
MO Center= 1.4D+00, 3.1D-08, 3.7D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.376360 1 Ag dxz 55 -0.325835 2 O pz
20 0.316578 1 Ag dxy 59 -0.299689 2 O pz
54 -0.274076 2 O py 58 -0.252084 2 O py
51 -0.221080 2 O pz 27 0.211466 1 Ag dxz
50 -0.185962 2 O py 26 0.177877 1 Ag dxy
Vector 15 Occ=0.000000D+00 E=-3.689358D-01
MO Center= -7.0D-01, 1.1D-08, 1.4D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.152665 1 Ag s 3 -0.386680 1 Ag s
4 -0.342717 1 Ag s 2 0.235890 1 Ag s
13 -0.197976 1 Ag px 6 0.194736 1 Ag s
57 0.161307 2 O px 56 -0.149610 2 O s
53 0.142570 2 O px 7 0.125021 1 Ag px
Vector 16 Occ=0.000000D+00 E=-2.161141D-01
MO Center= -3.6D-01, -4.8D-09, -5.7D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.496028 1 Ag pz 14 0.417235 1 Ag py
18 0.398365 1 Ag pz 17 0.335082 1 Ag py
9 -0.191480 1 Ag pz 8 -0.161063 1 Ag py
55 -0.078738 2 O pz 59 -0.075366 2 O pz
54 -0.066231 2 O py 58 -0.063394 2 O py
Vector 17 Occ=0.000000D+00 E=-2.110795D-01
MO Center= -3.8D-01, 8.3D-09, 9.3D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.483642 1 Ag py 17 0.411610 1 Ag py
15 -0.406813 1 Ag pz 18 -0.346228 1 Ag pz
8 -0.189197 1 Ag py 9 0.159143 1 Ag pz
54 -0.070579 2 O py 58 -0.065584 2 O py
55 0.059367 2 O pz 59 0.055165 2 O pz
Vector 18 Occ=0.000000D+00 E=-1.602169D-01
MO Center= 1.2D-01, -2.9D-08, -3.6D-08, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.922925 1 Ag px 6 0.591349 1 Ag s
13 0.499700 1 Ag px 60 -0.375764 2 O s
56 -0.285670 2 O s 52 -0.185495 2 O s
7 -0.149411 1 Ag px 19 0.143037 1 Ag dxx
57 0.135760 2 O px 5 -0.115508 1 Ag s
Vector 19 Occ=0.000000D+00 E=-8.320119D-02
MO Center= -8.9D-01, 3.8D-08, 4.5D-08, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.620298 1 Ag s 6 -2.138288 1 Ag s
31 -0.795669 1 Ag dxx 34 -0.764290 1 Ag dyy
36 -0.763889 1 Ag dzz 28 -0.440406 1 Ag dyy
30 -0.440162 1 Ag dzz 25 -0.399177 1 Ag dxx
3 -0.397132 1 Ag s 4 -0.267595 1 Ag s
Vector 20 Occ=0.000000D+00 E=-9.116541D-03
MO Center= 4.8D-01, 3.8D-08, 4.5D-08, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.991407 1 Ag pz 14 0.833856 1 Ag py
18 -0.744369 1 Ag pz 17 -0.626065 1 Ag py
63 -0.416871 2 O pz 62 -0.350652 2 O py
9 -0.174787 1 Ag pz 8 -0.147010 1 Ag py
12 -0.115297 1 Ag pz 59 0.111077 2 O pz
Vector 21 Occ=0.000000D+00 E=-8.089408D-03
MO Center= 2.2D+00, -1.4D-07, -1.7D-07, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.078266 2 O px 60 0.830963 2 O s
56 -0.684348 2 O s 6 -0.563316 1 Ag s
31 0.362709 1 Ag dxx 13 -0.329937 1 Ag px
57 -0.323850 2 O px 5 0.149816 1 Ag s
53 -0.134313 2 O px 4 0.121413 1 Ag s
Vector 22 Occ=0.000000D+00 E=-4.864813D-03
MO Center= 4.3D-01, 1.2D-09, 1.5D-09, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.003442 1 Ag py 15 -0.844003 1 Ag pz
17 -0.755342 1 Ag py 18 0.635347 1 Ag pz
62 -0.399475 2 O py 63 0.335952 2 O pz
8 -0.176282 1 Ag py 9 0.148273 1 Ag pz
11 -0.120036 1 Ag py 58 0.107021 2 O py
Vector 23 Occ=0.000000D+00 E= 5.798025D-03
MO Center= 6.4D-01, 1.5D-07, 1.7D-07, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.020153 2 O pz 62 0.858023 2 O py
18 -0.824555 1 Ag pz 17 -0.693558 1 Ag py
15 0.345425 1 Ag pz 59 -0.321463 2 O pz
14 0.290575 1 Ag py 58 -0.270374 2 O py
33 0.134823 1 Ag dxz 21 -0.117947 1 Ag dxz
Vector 24 Occ=0.000000D+00 E= 9.728341D-03
MO Center= 6.9D-01, 4.0D-10, 1.5D-09, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 1.034823 2 O py 63 -0.870392 2 O pz
17 -0.812329 1 Ag py 18 0.683224 1 Ag pz
14 0.334017 1 Ag py 58 -0.323857 2 O py
15 -0.280916 1 Ag pz 59 0.272397 2 O pz
32 0.119518 1 Ag dxy 20 -0.115276 1 Ag dxy
Vector 25 Occ=0.000000D+00 E= 2.995947D-02
MO Center= -2.5D-01, -5.6D-08, -6.8D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 3.340185 2 O s 16 -1.963117 1 Ag px
56 -1.864085 2 O s 6 -1.483614 1 Ag s
13 0.800257 1 Ag px 61 -0.567078 2 O px
5 -0.491129 1 Ag s 7 -0.198860 1 Ag px
57 0.193088 2 O px 73 0.176783 2 O dyy
Vector 26 Occ=0.000000D+00 E= 1.053233D-01
MO Center= 1.1D+00, 1.2D-08, 1.5D-08, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 3.639379 2 O s 61 -2.273458 2 O px
13 -1.905918 1 Ag px 56 -1.440745 2 O s
6 -0.997442 1 Ag s 34 -0.648328 1 Ag dyy
36 -0.649568 1 Ag dzz 5 -0.483679 1 Ag s
31 -0.328862 1 Ag dxx 25 -0.295407 1 Ag dxx
Vector 27 Occ=0.000000D+00 E= 1.508137D-01
MO Center= -2.9D-01, -8.8D-09, -1.1D-08, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.976476 1 Ag dyy 36 -0.976558 1 Ag dzz
35 0.330218 1 Ag dyz 28 -0.317186 1 Ag dyy
30 0.317207 1 Ag dzz 22 -0.248677 1 Ag dyy
24 0.248706 1 Ag dzz 29 -0.107262 1 Ag dyz
23 -0.084098 1 Ag dyz
Vector 28 Occ=0.000000D+00 E= 1.509325D-01
MO Center= -2.9D-01, -8.8D-09, -1.1D-08, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.952665 1 Ag dyz 29 -0.634353 1 Ag dyz
23 -0.497148 1 Ag dyz 36 0.173854 1 Ag dzz
34 -0.156298 1 Ag dyy 30 -0.055957 1 Ag dzz
28 0.051298 1 Ag dyy 24 -0.045204 1 Ag dzz
74 0.044611 2 O dyz 22 0.038852 1 Ag dyy
Vector 29 Occ=0.000000D+00 E= 2.225749D-01
MO Center= -7.7D-03, 2.9D-11, 5.6D-11, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.763196 1 Ag dxz 32 1.483143 1 Ag dxy
63 -0.582886 2 O pz 27 -0.498366 1 Ag dxz
62 -0.490305 2 O py 26 -0.419209 1 Ag dxy
21 -0.381552 1 Ag dxz 20 -0.320949 1 Ag dxy
18 0.301226 1 Ag pz 17 0.253382 1 Ag py
Vector 30 Occ=0.000000D+00 E= 2.296778D-01
MO Center= -5.5D-03, -1.9D-09, -3.8D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.767160 1 Ag dxy 33 -1.486477 1 Ag dxz
62 -0.577585 2 O py 26 -0.498166 1 Ag dxy
63 0.485845 2 O pz 27 0.419041 1 Ag dxz
20 -0.378213 1 Ag dxy 21 0.318141 1 Ag dxz
17 0.292794 1 Ag py 18 -0.246288 1 Ag pz
Vector 31 Occ=0.000000D+00 E= 3.390170D-01
MO Center= -5.3D-02, -1.1D-08, -1.2D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.826122 1 Ag s 31 -3.911719 1 Ag dxx
60 3.234031 2 O s 13 -2.336333 1 Ag px
6 -1.762781 1 Ag s 28 -1.194808 1 Ag dyy
30 -1.194514 1 Ag dzz 61 -1.037269 2 O px
56 0.971133 2 O s 57 -0.953799 2 O px
Vector 32 Occ=0.000000D+00 E= 5.647174D-01
MO Center= -2.5D-01, -6.1D-09, -4.9D-09, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.479574 1 Ag s 31 2.087097 1 Ag dxx
60 -1.729645 2 O s 13 1.643116 1 Ag px
56 -1.421854 2 O s 5 1.211957 1 Ag s
25 -1.118154 1 Ag dxx 2 -1.034630 1 Ag s
61 1.032167 2 O px 28 -0.970285 1 Ag dyy
Vector 33 Occ=0.000000D+00 E= 7.075510D-01
MO Center= 1.8D+00, -4.6D-08, -6.0D-08, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.734979 2 O s 5 4.990685 1 Ag s
60 -3.775181 2 O s 52 -2.415077 2 O s
31 -1.257139 1 Ag dxx 34 -1.218148 1 Ag dyy
36 -1.218419 1 Ag dzz 73 -1.126613 2 O dyy
75 -1.123257 2 O dzz 70 -1.099651 2 O dxx
Vector 34 Occ=0.000000D+00 E= 7.595933D-01
MO Center= 1.6D+00, 7.2D-08, 8.5D-08, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.336105 2 O pz 58 1.123952 2 O py
63 -0.728227 2 O pz 55 -0.628370 2 O pz
62 -0.612596 2 O py 54 -0.528593 2 O py
18 0.221174 1 Ag pz 33 -0.219153 1 Ag dxz
51 -0.203517 2 O pz 17 0.186056 1 Ag py
Vector 35 Occ=0.000000D+00 E= 7.766977D-01
MO Center= 1.6D+00, -3.0D-09, 1.6D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.338024 2 O py 59 -1.125566 2 O pz
62 -0.723219 2 O py 54 -0.620640 2 O py
63 0.608383 2 O pz 55 0.522093 2 O pz
17 0.219412 1 Ag py 32 -0.219833 1 Ag dxy
50 -0.202419 2 O py 18 -0.184572 1 Ag pz
Vector 36 Occ=0.000000D+00 E= 8.364960D-01
MO Center= 1.4D+00, -3.3D-08, -3.8D-08, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 21.944864 1 Ag s 34 -6.285769 1 Ag dyy
36 -6.285074 1 Ag dzz 31 -5.066303 1 Ag dxx
56 -3.033063 2 O s 28 -2.736860 1 Ag dyy
30 -2.736768 1 Ag dzz 4 -2.703137 1 Ag s
25 -2.543640 1 Ag dxx 57 2.225780 2 O px
Vector 37 Occ=0.000000D+00 E= 9.903963D-01
MO Center= -3.1D-01, -1.2D-08, -1.0D-08, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 58.830242 1 Ag s 31 -16.860096 1 Ag dxx
34 -16.459373 1 Ag dyy 36 -16.458015 1 Ag dzz
28 -7.985163 1 Ag dyy 30 -7.985434 1 Ag dzz
25 -7.904686 1 Ag dxx 4 -4.748158 1 Ag s
6 -3.756400 1 Ag s 19 -2.758618 1 Ag dxx
Vector 38 Occ=0.000000D+00 E= 1.182718D+00
MO Center= 1.7D+00, 7.1D-10, 8.5D-10, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 0.850290 2 O dyy 75 -0.850282 2 O dzz
74 0.295678 2 O dyz 34 -0.082799 1 Ag dyy
36 0.082385 1 Ag dzz 22 0.041443 1 Ag dyy
24 -0.041501 1 Ag dzz 40 0.032648 1 Ag fxyy
42 -0.032641 1 Ag fxzz 35 -0.028721 1 Ag dyz
Vector 39 Occ=0.000000D+00 E= 1.184044D+00
MO Center= 1.5D+00, -4.4D-10, -4.6D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 19.300159 1 Ag s 36 -5.340460 1 Ag dzz
34 -5.313335 1 Ag dyy 31 -4.958678 1 Ag dxx
25 -2.533524 1 Ag dxx 28 -2.444207 1 Ag dyy
30 -2.449294 1 Ag dzz 4 -1.940181 1 Ag s
74 1.601610 2 O dyz 60 -1.036381 2 O s
Vector 40 Occ=0.000000D+00 E= 1.216400D+00
MO Center= 6.0D-01, 2.4D-08, 2.7D-08, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 48.951192 1 Ag s 34 -13.476353 1 Ag dyy
36 -13.467448 1 Ag dzz 31 -12.504819 1 Ag dxx
25 -6.445824 1 Ag dxx 28 -6.185238 1 Ag dyy
30 -6.182543 1 Ag dzz 4 -4.968895 1 Ag s
60 -3.078054 2 O s 6 -2.165561 1 Ag s
Vector 41 Occ=0.000000D+00 E= 1.225179D+00
MO Center= 1.2D+00, -1.4D-08, -1.7D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.162204 2 O dxz 12 -0.990333 1 Ag pz
71 0.977607 2 O dxy 11 -0.833035 1 Ag py
15 0.750833 1 Ag pz 14 0.631576 1 Ag py
33 0.571786 1 Ag dxz 32 0.480967 1 Ag dxy
9 0.433915 1 Ag pz 8 0.364995 1 Ag py
Vector 42 Occ=0.000000D+00 E= 1.247540D+00
MO Center= 4.8D-01, 4.0D-09, 3.7D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.483440 1 Ag py 12 -1.247820 1 Ag pz
14 -1.002584 1 Ag py 15 0.843340 1 Ag pz
71 -0.830641 2 O dxy 72 0.698707 2 O dxz
8 -0.680058 1 Ag py 9 0.572042 1 Ag pz
32 -0.416967 1 Ag dxy 33 0.350739 1 Ag dxz
Vector 43 Occ=0.000000D+00 E= 1.255818D+00
MO Center= 1.1D-01, 1.2D-08, 1.4D-08, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.529543 1 Ag pz 11 1.286600 1 Ag py
15 -0.835099 1 Ag pz 9 -0.752023 1 Ag pz
14 -0.702457 1 Ag py 72 0.680272 2 O dxz
8 -0.632576 1 Ag py 71 0.572221 2 O dxy
18 0.348997 1 Ag pz 33 0.311456 1 Ag dxz
Vector 44 Occ=0.000000D+00 E= 1.276329D+00
MO Center= 7.8D-01, 2.4D-09, 1.6D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.058651 1 Ag py 71 1.057802 2 O dxy
12 -0.890501 1 Ag pz 72 -0.889787 2 O dxz
8 -0.539562 1 Ag py 14 -0.500714 1 Ag py
32 0.502411 1 Ag dxy 9 0.453861 1 Ag pz
15 0.421183 1 Ag pz 33 -0.422611 1 Ag dxz
Vector 45 Occ=0.000000D+00 E= 1.544847D+00
MO Center= -2.3D-01, 1.7D-09, 1.7D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 7.129372 1 Ag s 31 -2.384342 1 Ag dxx
10 -1.632299 1 Ag px 34 -1.622952 1 Ag dyy
36 -1.618389 1 Ag dzz 30 -1.525128 1 Ag dzz
28 -1.514432 1 Ag dyy 19 -1.087073 1 Ag dxx
13 0.867633 1 Ag px 7 0.755228 1 Ag px
Vector 46 Occ=0.000000D+00 E= 1.723429D+00
MO Center= -2.9D-01, -3.4D-09, -3.9D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.344672 1 Ag dyy 30 -1.345213 1 Ag dzz
22 -0.928416 1 Ag dyy 24 0.928252 1 Ag dzz
34 -0.620660 1 Ag dyy 36 0.620150 1 Ag dzz
29 0.486823 1 Ag dyz 23 -0.336025 1 Ag dyz
35 -0.224566 1 Ag dyz 73 0.044812 2 O dyy
Vector 47 Occ=0.000000D+00 E= 1.723565D+00
MO Center= -2.9D-01, -4.1D-09, -5.2D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.689107 1 Ag dyz 23 -1.856116 1 Ag dyz
35 -1.240540 1 Ag dyz 28 -0.282128 1 Ag dyy
30 0.204565 1 Ag dzz 24 -0.179792 1 Ag dzz
5 0.166545 1 Ag s 22 0.156141 1 Ag dyy
36 -0.148737 1 Ag dzz 74 0.090618 2 O dyz
Vector 48 Occ=0.000000D+00 E= 1.776815D+00
MO Center= -2.2D-01, -3.5D-09, -4.2D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.134747 1 Ag dxz 26 1.795694 1 Ag dxy
21 -1.437241 1 Ag dxz 20 -1.208970 1 Ag dxy
33 -1.075161 1 Ag dxz 32 -0.904398 1 Ag dxy
63 0.211926 2 O pz 72 0.195223 2 O dxz
62 0.178266 2 O py 71 0.164217 2 O dxy
Vector 49 Occ=0.000000D+00 E= 1.786912D+00
MO Center= -2.1D-01, -2.0D-09, -2.6D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.131651 1 Ag dxy 27 -1.793091 1 Ag dxz
20 -1.434219 1 Ag dxy 21 1.206429 1 Ag dxz
32 -1.069610 1 Ag dxy 33 0.899729 1 Ag dxz
62 0.210376 2 O py 71 0.206716 2 O dxy
63 -0.176963 2 O pz 72 -0.173884 2 O dxz
Vector 50 Occ=0.000000D+00 E= 2.071067D+00
MO Center= 8.6D-02, -5.7D-09, -6.5D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.525925 1 Ag s 34 -2.621838 1 Ag dyy
36 -2.621243 1 Ag dzz 25 -2.396508 1 Ag dxx
4 -2.108136 1 Ag s 60 -1.378779 2 O s
31 -1.322473 1 Ag dxx 10 -1.112047 1 Ag px
13 0.937894 1 Ag px 56 0.850170 2 O s
Vector 51 Occ=0.000000D+00 E= 2.237958D+00
MO Center= -2.9D-01, 6.2D-10, 7.0D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.907324 1 Ag fxyy 42 -1.907311 1 Ag fxzz
41 0.666301 1 Ag fxyz
Vector 52 Occ=0.000000D+00 E= 2.238028D+00
MO Center= -2.9D-01, 4.0D-10, 5.1D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.813013 1 Ag fxyz 42 0.341126 1 Ag fxzz
40 -0.324894 1 Ag fxyy 5 0.171384 1 Ag s
4 -0.095103 1 Ag s 56 0.076292 2 O s
25 -0.057291 1 Ag dxx 34 -0.056363 1 Ag dyy
36 -0.055725 1 Ag dzz 10 -0.039507 1 Ag px
Vector 53 Occ=0.000000D+00 E= 2.242964D+00
MO Center= -2.9D-01, -1.1D-09, -1.3D-09, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.086565 1 Ag fyzz 44 1.265818 1 Ag fyyz
43 -0.583152 1 Ag fyyy 39 -0.397393 1 Ag fxxz
38 -0.334249 1 Ag fxxy 46 -0.288342 1 Ag fzzz
72 -0.038925 2 O dxz 71 -0.032740 2 O dxy
Vector 54 Occ=0.000000D+00 E= 2.243245D+00
MO Center= -2.9D-01, -1.1D-09, -1.4D-09, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.987359 1 Ag fyyz 45 -1.128009 1 Ag fyzz
46 -0.726003 1 Ag fzzz 43 0.451563 1 Ag fyyy
38 -0.221036 1 Ag fxxy 39 0.185902 1 Ag fxxz
Vector 55 Occ=0.000000D+00 E= 2.256544D+00
MO Center= -2.5D-01, 8.9D-10, 1.1D-09, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.824588 1 Ag fxxz 38 1.534798 1 Ag fxxy
46 -0.534424 1 Ag fzzz 43 -0.524082 1 Ag fyyy
44 -0.194238 1 Ag fyyz 72 0.174813 2 O dxz
71 0.147048 2 O dxy 59 -0.098252 2 O pz
58 -0.082647 2 O py 33 0.081261 1 Ag dxz
Vector 56 Occ=0.000000D+00 E= 2.267077D+00
MO Center= -2.5D-01, -7.5D-10, -1.1D-09, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.854021 1 Ag fxxy 39 -1.559553 1 Ag fxxz
44 0.628446 1 Ag fyyz 45 -0.598662 1 Ag fyzz
43 -0.408676 1 Ag fyyy 46 0.302145 1 Ag fzzz
71 0.182053 2 O dxy 72 -0.153138 2 O dxz
58 -0.100902 2 O py 59 0.084876 2 O pz
Vector 57 Occ=0.000000D+00 E= 2.494469D+00
MO Center= 2.8D-01, 3.3D-09, 3.0D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.659243 2 O s 4 -3.009683 1 Ag s
5 -1.285940 1 Ag s 40 1.218592 1 Ag fxyy
42 1.206839 1 Ag fxzz 73 -1.142748 2 O dyy
75 -1.140680 2 O dzz 19 1.088501 1 Ag dxx
57 -1.036721 2 O px 3 0.932873 1 Ag s
Vector 58 Occ=0.000000D+00 E= 2.695291D+00
MO Center= 1.6D+00, -2.4D-09, -2.7D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.853437 2 O s 4 2.469906 1 Ag s
70 -2.236481 2 O dxx 73 -2.220120 2 O dyy
75 -2.218011 2 O dzz 60 -2.195776 2 O s
5 2.129551 1 Ag s 3 -0.865429 1 Ag s
19 -0.837099 1 Ag dxx 52 -0.785510 2 O s
Vector 59 Occ=0.000000D+00 E= 2.958990D+00
MO Center= -3.4D-01, -4.7D-11, 1.9D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 14.640289 1 Ag s 5 13.528013 1 Ag s
3 -4.823436 1 Ag s 22 -4.414618 1 Ag dyy
24 -4.414350 1 Ag dzz 25 -4.323084 1 Ag dxx
19 -4.098058 1 Ag dxx 28 -3.659592 1 Ag dyy
30 -3.660174 1 Ag dzz 34 -3.140408 1 Ag dyy
Vector 60 Occ=0.000000D+00 E= 4.594066D+00
MO Center= 1.7D+00, 6.0D-09, 7.2D-09, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.180570 2 O pz 54 0.993191 2 O py
51 -0.974127 2 O pz 50 -0.819513 2 O py
59 -0.705561 2 O pz 58 -0.593575 2 O py
63 0.291776 2 O pz 62 0.245466 2 O py
18 -0.078503 1 Ag pz 17 -0.066043 1 Ag py
Vector 61 Occ=0.000000D+00 E= 4.627335D+00
MO Center= 1.7D+00, 7.2D-11, 5.7D-11, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.184340 2 O py 55 -0.996360 2 O pz
50 -0.971999 2 O py 51 0.817723 2 O pz
58 -0.706047 2 O py 59 0.593983 2 O pz
62 0.291430 2 O py 63 -0.245174 2 O pz
17 -0.078267 1 Ag py 18 0.065845 1 Ag pz
Vector 62 Occ=0.000000D+00 E= 4.717582D+00
MO Center= 1.7D+00, -4.5D-09, -5.4D-09, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.382908 1 Ag s 53 1.628588 2 O px
31 -1.599049 1 Ag dxx 57 -1.337014 2 O px
49 -1.258407 2 O px 56 1.216211 2 O s
34 -1.172389 1 Ag dyy 36 -1.172440 1 Ag dzz
4 -0.854222 1 Ag s 28 -0.587888 1 Ag dyy
Vector 63 Occ=0.000000D+00 E= 5.291120D+00
MO Center= -2.9D-01, 8.7D-10, 1.0D-09, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -1.693230 1 Ag fxxz 44 -1.690966 1 Ag fyyz
46 -1.692492 1 Ag fzzz 12 1.585049 1 Ag pz
38 -1.424293 1 Ag fxxy 43 -1.424007 1 Ag fyyy
45 -1.421385 1 Ag fyzz 11 1.333294 1 Ag py
9 1.278684 1 Ag pz 8 1.075589 1 Ag py
Vector 64 Occ=0.000000D+00 E= 5.304936D+00
MO Center= -2.9D-01, -1.5D-11, -9.2D-11, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -1.692660 1 Ag fxxy 43 -1.691786 1 Ag fyyy
45 -1.693309 1 Ag fyzz 11 1.584101 1 Ag py
39 1.423813 1 Ag fxxz 44 1.425360 1 Ag fyyz
46 1.422744 1 Ag fzzz 12 -1.332497 1 Ag pz
8 1.279066 1 Ag py 9 -1.075911 1 Ag pz
Vector 65 Occ=0.000000D+00 E= 5.537139D+00
MO Center= -9.8D-02, -2.0D-09, -2.4D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.511563 1 Ag s 10 -2.353467 1 Ag px
40 2.252550 1 Ag fxyy 42 2.251948 1 Ag fxzz
37 2.206590 1 Ag fxxx 7 -1.550523 1 Ag px
13 1.217934 1 Ag px 34 -1.139729 1 Ag dyy
36 -1.139819 1 Ag dzz 25 -0.950072 1 Ag dxx
Vector 66 Occ=0.000000D+00 E= 6.343044D+00
MO Center= 1.7D+00, 9.1D-10, 1.1D-09, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.960131 2 O dyy 69 -0.960106 2 O dzz
73 -0.449524 2 O dyy 75 0.449511 2 O dzz
68 0.334616 2 O dyz 74 -0.156664 2 O dyz
34 0.033799 1 Ag dyy 36 -0.033810 1 Ag dzz
Vector 67 Occ=0.000000D+00 E= 6.354544D+00
MO Center= 1.7D+00, 4.3D-10, 5.1D-10, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.918545 2 O dyz 74 -0.897393 2 O dyz
69 0.196285 2 O dzz 67 -0.138038 2 O dyy
75 -0.092432 2 O dzz 35 0.067448 1 Ag dyz
73 0.063947 2 O dyy 4 0.048208 1 Ag s
5 0.044853 1 Ag s 10 -0.045011 1 Ag px
Vector 68 Occ=0.000000D+00 E= 6.398284D+00
MO Center= 1.7D+00, 2.2D-09, 2.6D-09, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.498883 2 O dxz 65 1.260841 2 O dxy
72 -0.749427 2 O dxz 71 -0.630408 2 O dxy
33 -0.132996 1 Ag dxz 32 -0.111875 1 Ag dxy
44 0.075637 1 Ag fyyz 46 0.075694 1 Ag fzzz
43 0.063686 1 Ag fyyy 45 0.063587 1 Ag fyzz
Vector 69 Occ=0.000000D+00 E= 6.437940D+00
MO Center= 1.7D+00, -6.8D-10, -8.1D-10, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.498915 2 O dxy 66 -1.260868 2 O dxz
71 -0.748919 2 O dxy 72 0.629981 2 O dxz
32 -0.132408 1 Ag dxy 33 0.111380 1 Ag dxz
43 0.074454 1 Ag fyyy 45 0.074510 1 Ag fyzz
44 -0.062713 1 Ag fyyz 46 -0.062618 1 Ag fzzz
Vector 70 Occ=0.000000D+00 E= 6.748974D+00
MO Center= 1.6D+00, -1.8D-09, -2.2D-09, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -1.138561 2 O dxx 4 1.107150 1 Ag s
56 0.935499 2 O s 10 -0.816378 1 Ag px
40 0.642549 1 Ag fxyy 42 0.642298 1 Ag fxzz
25 -0.635495 1 Ag dxx 70 0.605328 2 O dxx
57 -0.588949 2 O px 67 0.581884 2 O dyy
Vector 71 Occ=0.000000D+00 E= 9.195900D+00
MO Center= -3.6D-01, -9.0D-10, -9.0D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 32.851070 1 Ag s 19 -13.731021 1 Ag dxx
22 -13.793104 1 Ag dyy 24 -13.792999 1 Ag dzz
2 -11.767734 1 Ag s 5 9.354053 1 Ag s
25 -3.973363 1 Ag dxx 3 3.862445 1 Ag s
28 -3.804258 1 Ag dyy 30 -3.804339 1 Ag dzz
Vector 72 Occ=0.000000D+00 E= 1.706920D+01
MO Center= 1.7D+00, 8.8D-11, 8.6D-11, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 7.996537 2 O s 56 4.893479 2 O s
64 -3.287184 2 O dxx 67 -3.283199 2 O dyy
69 -3.282656 2 O dzz 70 -2.448862 2 O dxx
73 -2.459760 2 O dyy 75 -2.460030 2 O dzz
48 -1.980072 2 O s 60 -1.208689 2 O s
Vector 73 Occ=0.000000D+00 E= 4.587910D+01
MO Center= -3.1D-01, 6.9D-11, 7.0D-11, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 19.929968 1 Ag s 2 -12.090473 1 Ag s
19 -9.253314 1 Ag dxx 22 -9.279929 1 Ag dyy
24 -9.279935 1 Ag dzz 5 6.556664 1 Ag s
3 5.675666 1 Ag s 1 3.995827 1 Ag s
25 -2.400368 1 Ag dxx 28 -2.320298 1 Ag dyy
Vector 74 Occ=0.000000D+00 E= 6.515861D+01
MO Center= 1.7D+00, 1.8D-11, 1.8D-11, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 5.345220 2 O s 56 4.598179 2 O s
48 -4.209662 2 O s 47 2.684723 2 O s
64 -2.214918 2 O dxx 67 -2.210606 2 O dyy
69 -2.210600 2 O dzz 73 -2.097839 2 O dyy
75 -2.097850 2 O dzz 70 -2.083237 2 O dxx
Vector 75 Occ=0.000000D+00 E= 1.128990D+02
MO Center= -3.0D-01, 5.6D-12, 5.6D-12, r^2= 5.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 7.178164 1 Ag s 2 -5.272772 1 Ag s
19 -3.386315 1 Ag dxx 22 -3.395061 1 Ag dyy
24 -3.395063 1 Ag dzz 1 3.173536 1 Ag s
3 2.325699 1 Ag s 5 2.242030 1 Ag s
25 -0.837982 1 Ag dxx 28 -0.811200 1 Ag dyy
center of mass
--------------
x = -0.06331779 y = 0.00000000 z = -0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 198.119266497125 0.000000000000
0.000000000000 0.000000000000 198.119266497125
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -13.000000 -13.000000 27.000000
1 1 0 0 -0.786964 -8.002870 -8.002870 15.218776
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 -13.778899 -51.260439 -51.260439 88.741979
2 1 1 0 -0.000001 -0.000000 -0.000000 0.000000
2 1 0 1 -0.000001 -0.000000 -0.000000 -0.000000
2 0 2 0 -15.116760 -7.558380 -7.558380 0.000000
2 0 1 1 0.712213 0.356107 0.356107 0.000000
2 0 0 2 -14.869129 -7.434564 -7.434564 0.000000
Saving state for dft with suffix hess
/people/bylaska/Work/SNWC/tifany-105147-perm/dft-b3lyp-105147.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 36.6 date: Wed Jun 24 15:59:05 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Ag1O1 charge=1 mult=1
Caching 1-el integrals
Time after variat. SCF: 38.3
Time prior to 1st pass: 38.3
Total DFT energy = -221.764005936093
One electron energy = -436.513302282145
Coulomb energy = 196.726642225513
Exchange-Corr. energy = -22.364830344126
Nuclear repulsion energy = 40.387484464665
Numeric. integr. density = 25.999993800715
Total iterative time = 2.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ag -0.544428 0.000000 -0.000000 0.000935 -0.000000 -0.000000
2 O 3.219114 0.000000 -0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 42.2 date: Wed Jun 24 15:59:11 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Ag1O1 charge=1 mult=1
Caching 1-el integrals
Time after variat. SCF: 43.2
Time prior to 1st pass: 43.2
Total DFT energy = -221.764005891426
One electron energy = -436.114202822236
Coulomb energy = 196.541055181395
Exchange-Corr. energy = -22.364852377920
Nuclear repulsion energy = 40.173994127336
Numeric. integr. density = 25.999995319339
Total iterative time = 2.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ag -0.564428 0.000000 -0.000000 -0.000916 -0.000000 -0.000000
2 O 3.219114 0.000000 -0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 47.4 date: Wed Jun 24 15:59:16 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Ag1O1 charge=1 mult=1
Caching 1-el integrals
Time after variat. SCF: 48.4
Time prior to 1st pass: 48.4
Total DFT energy = -221.764010636265
One electron energy = -436.313041246216
Coulomb energy = 196.633557834872
Exchange-Corr. energy = -22.364842205806
Nuclear repulsion energy = 40.280314980885
Numeric. integr. density = 25.999994588062
Total iterative time = 1.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ag -0.554428 0.010000 -0.000000 -0.000010 0.000012 0.000011
2 O 3.219114 0.000000 -0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 51.4 date: Wed Jun 24 15:59:20 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Ag1O1 charge=1 mult=1
Caching 1-el integrals
Time after variat. SCF: 52.3
Time prior to 1st pass: 52.4
Total DFT energy = -221.764010637654
One electron energy = -436.313041280265
Coulomb energy = 196.633557871173
Exchange-Corr. energy = -22.364842209448
Nuclear repulsion energy = 40.280314980885
Numeric. integr. density = 25.999994589425
Total iterative time = 1.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ag -0.554428 -0.010000 -0.000000 -0.000010 -0.000012 -0.000011
2 O 3.219114 0.000000 -0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 55.4 date: Wed Jun 24 15:59:24 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Ag1O1 charge=1 mult=1
Caching 1-el integrals
Time after variat. SCF: 56.3
Time prior to 1st pass: 56.4
Total DFT energy = -221.764010629774
One electron energy = -436.313050538653
Coulomb energy = 196.633567913602
Exchange-Corr. energy = -22.364842985608
Nuclear repulsion energy = 40.280314980885
Numeric. integr. density = 25.999994587706
Total iterative time = 1.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ag -0.554428 0.000000 0.010000 -0.000011 0.000011 0.000016
2 O 3.219114 0.000000 -0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 59.4 date: Wed Jun 24 15:59:28 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Ag1O1 charge=1 mult=1
Caching 1-el integrals
Time after variat. SCF: 60.5
Time prior to 1st pass: 60.5
Total DFT energy = -221.764010629916
One electron energy = -436.313050578111
Coulomb energy = 196.633567957255
Exchange-Corr. energy = -22.364842989945
Nuclear repulsion energy = 40.280314980885
Numeric. integr. density = 25.999994589080
Total iterative time = 1.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ag -0.554428 0.000000 -0.010000 -0.000011 -0.000011 -0.000016
2 O 3.219114 0.000000 -0.000000 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 63.9 date: Wed Jun 24 15:59:32 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Ag1O1 charge=1 mult=1
Caching 1-el integrals
Time after variat. SCF: 64.9
Time prior to 1st pass: 64.9
Total DFT energy = -221.764005891704
One electron energy = -436.114202821856
Coulomb energy = 196.541055180560
Exchange-Corr. energy = -22.364852377744
Nuclear repulsion energy = 40.173994127336
Numeric. integr. density = 25.999995319339
Total iterative time = 2.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ag -0.554428 0.000000 -0.000000 -0.000916 -0.000000 -0.000000
2 O 3.229114 0.000000 -0.000000 0.000916 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 68.7 date: Wed Jun 24 15:59:37 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Ag1O1 charge=1 mult=1
Caching 1-el integrals
Time after variat. SCF: 69.7
Time prior to 1st pass: 69.7
Total DFT energy = -221.764005935065
One electron energy = -436.513302280248
Coulomb energy = 196.726642224648
Exchange-Corr. energy = -22.364830344130
Nuclear repulsion energy = 40.387484464665
Numeric. integr. density = 25.999993800715
Total iterative time = 2.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ag -0.554428 0.000000 -0.000000 0.000935 -0.000000 -0.000000
2 O 3.209114 0.000000 -0.000000 -0.000935 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 73.5 date: Wed Jun 24 15:59:42 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Ag1O1 charge=1 mult=1
Caching 1-el integrals
Time after variat. SCF: 74.5
Time prior to 1st pass: 74.5
Total DFT energy = -221.764010636498
One electron energy = -436.313041281562
Coulomb energy = 196.633557873966
Exchange-Corr. energy = -22.364842209787
Nuclear repulsion energy = 40.280314980885
Numeric. integr. density = 25.999994589425
Total iterative time = 1.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ag -0.554428 0.000000 -0.000000 -0.000010 -0.000012 -0.000011
2 O 3.219114 0.010000 -0.000000 0.000010 0.000012 0.000011
atom: 2 xyz: 2(-) wall time: 77.6 date: Wed Jun 24 15:59:46 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Ag1O1 charge=1 mult=1
Caching 1-el integrals
Time after variat. SCF: 78.5
Time prior to 1st pass: 78.6
Total DFT energy = -221.764010635110
One electron energy = -436.313041247515
Coulomb energy = 196.633557837664
Exchange-Corr. energy = -22.364842206145
Nuclear repulsion energy = 40.280314980885
Numeric. integr. density = 25.999994588062
Total iterative time = 1.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ag -0.554428 0.000000 -0.000000 -0.000010 0.000012 0.000011
2 O 3.219114 -0.010000 -0.000000 0.000010 -0.000012 -0.000011
atom: 2 xyz: 3(+) wall time: 81.6 date: Wed Jun 24 15:59:50 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Ag1O1 charge=1 mult=1
Caching 1-el integrals
Time after variat. SCF: 82.6
Time prior to 1st pass: 82.6
Total DFT energy = -221.764010630424
One electron energy = -436.313050576812
Coulomb energy = 196.633567955226
Exchange-Corr. energy = -22.364842989724
Nuclear repulsion energy = 40.280314980885
Numeric. integr. density = 25.999994589080
Total iterative time = 1.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ag -0.554428 0.000000 -0.000000 -0.000011 -0.000011 -0.000016
2 O 3.219114 0.000000 0.010000 0.000011 0.000011 0.000016
atom: 2 xyz: 3(-) wall time: 85.6 date: Wed Jun 24 15:59:54 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Ag1O1 charge=1 mult=1
Caching 1-el integrals
Time after variat. SCF: 86.6
Time prior to 1st pass: 86.6
Total DFT energy = -221.764010629118
One electron energy = -436.313050539366
Coulomb energy = 196.633567915143
Exchange-Corr. energy = -22.364842985781
Nuclear repulsion energy = 40.280314980885
Numeric. integr. density = 25.999994587706
Total iterative time = 1.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ag -0.554428 0.000000 -0.000000 -0.000011 0.000011 0.000016
2 O 3.219114 0.000000 -0.010000 0.000011 -0.000011 -0.000016
finite difference hessian delta = 1.000000000000000E-002
1 2 3 4 5 6
1 0.0926 0.0000 0.0000 -0.0926 -0.0000 -0.0000
2 0.0000 0.0012 0.0011 0.0000 -0.0012 -0.0011
3 0.0000 0.0011 0.0016 0.0000 -0.0011 -0.0016
4 -0.0926 0.0000 0.0000 0.0926 0.0000 0.0000
5 -0.0000 -0.0012 -0.0011 0.0000 0.0012 0.0011
6 -0.0000 -0.0011 -0.0016 0.0000 0.0011 0.0016
finite difference derivative dipole; delta = 1.000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = 0.4393 [ 2.1099]
d_dipole_x/ = 0.0000 [ 0.0000]
d_dipole_x/ = 0.0000 [ 0.0000]
d_dipole_x/ = 0.5607 [ 2.6933]
d_dipole_x/ = -0.0000 [ -0.0000]
d_dipole_x/ = -0.0000 [ -0.0000]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = 0.0000 [ 0.0000]
d_dipole_y/ = 1.0598 [ 5.0906]
d_dipole_y/ = -0.0006 [ -0.0029]
d_dipole_y/ = -0.0000 [ -0.0000]
d_dipole_y/ = -0.0598 [ -0.2874]
d_dipole_y/ = 0.0006 [ 0.0029]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = 0.0000 [ 0.0000]
d_dipole_z/ = -0.0010 [ -0.0047]
d_dipole_z/ = 1.0603 [ 5.0930]
d_dipole_z/ = -0.0000 [ -0.0000]
d_dipole_z/ = 0.0010 [ 0.0047]
d_dipole_z/ = -0.0603 [ -0.2898]
triangle hessian written to
/people/bylaska/Work/SNWC/tifany-105147-perm/dft-b3lyp-105147.hess
derivative dipole written to
/people/bylaska/Work/SNWC/tifany-105147-perm/dft-b3lyp-105147.fd_ddipole
Deleting state for dft with suffix hess
/people/bylaska/Work/SNWC/tifany-105147-perm/dft-b3lyp-105147.movecs
Vibrational analysis via the FX method
See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross
Vib: Default input used
Nuclear Hessian passed symmetry test
---------------------------- Atom information ----------------------------
atom # X Y Z mass
--------------------------------------------------------------------------
Ag 1 -5.5442818D-01 0.0000000D+00 -1.3877788D-17 1.0690509D+02
O 2 3.2191140D+00 0.0000000D+00 -1.3877788D-17 1.5994910D+01
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6
----- ----- ----- ----- -----
1 8.65980D-01
2 6.23028D-06 1.11308D-02
3 6.30520D-06 1.00736D-02 1.46363D-02
4 -2.23881D+00 5.42732D-06 5.45554D-06 5.78795D+00
5 -3.76414D-05 -2.87762D-02 -2.60562D-02 4.16412D-05 7.43946D-02
6 -3.79363D-05 -2.60301D-02 -3.78391D-02 4.19860D-05 6.73289D-02 9.78249D-02
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -0.03 -0.01 0.01 23.23 68.50 419.32
1 0.08251 0.01746 0.03201 0.00001 0.00002 -0.03489
2 -0.00543 0.08417 -0.03195 0.02674 0.02245 0.00000
3 -0.03606 0.02730 0.07806 -0.02241 0.02671 0.00000
4 0.08251 0.01746 0.03201 0.00001 0.00002 0.23320
5 -0.00543 0.08428 -0.03186 -0.17844 -0.15011 0.00000
6 -0.03602 0.02720 0.07803 0.15015 -0.17847 0.00000
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.035 || 0.396 -0.026 -0.173
2 -0.014 || 0.084 0.404 0.131
3 0.010 || 0.154 -0.153 0.375
4 23.234 || 0.000 0.188 -0.159
5 68.498 || -0.000 -0.157 -0.187
6 419.318 || 0.554 -0.000 -0.000
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.035 || 0.008137 0.188 7.933 11.371
2 -0.014 || 0.008134 0.188 7.929 11.366
3 0.010 || 0.008139 0.188 7.934 11.373
4 23.234 || 0.002621 0.060 2.555 3.663
5 68.498 || 0.002581 0.060 2.516 3.607
6 419.318 || 0.013325 0.307 12.990 18.621
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Dependent rotation vector no. 1
found in ECKART; assuming linear geometry
Projected Nuclear Hessian trans-rot subspace norm:4.8148D-35
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6
----- ----- ----- ----- -----
1 8.65980D-01
2 0.00000D+00 0.00000D+00
3 4.95201D-22 0.00000D+00 0.00000D+00
4 -2.23881D+00 1.92035D-21 6.40118D-22 5.78795D+00
5 2.56047D-21 0.00000D+00 0.00000D+00 -1.65489D-20 0.00000D+00
6 2.56047D-21 0.00000D+00 0.00000D+00 -1.65489D-20 0.00000D+00 0.00000D+00
center of mass
--------------
x = -0.06331779 y = 0.00000000 z = -0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 198.119266497125 0.000000000000
0.000000000000 0.000000000000 198.119266497125
Rotational Constants
--------------------
A= 0.000000 cm-1 ( 0.000000 K)
B= 0.303858 cm-1 ( 0.437174 K)
C= 0.303858 cm-1 ( 0.437174 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Linear Molecule
Zero-Point correction to Energy = 0.599 kcal/mol ( 0.000955 au)
Thermal correction to Energy = 2.262 kcal/mol ( 0.003605 au)
Thermal correction to Enthalpy = 2.854 kcal/mol ( 0.004549 au)
Total Entropy = 56.156 cal/mol-K
- Translational = 40.315 cal/mol-K (mol. weight = 122.9000)
- Rotational = 14.947 cal/mol-K (symmetry # = 1)
- Vibrational = 0.894 cal/mol-K
Cv (constant volume heat capacity) = 6.393 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 1.986 cal/mol-K
- Vibrational = 1.428 cal/mol-K
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Projected Frequencies expressed in cm-1)
1 2 3 4 5 6
P.Frequency 0.00 0.00 0.00 0.00 0.00 419.32
1 0.00000 0.00000 0.00000 0.00000 0.09020 -0.03489
2 0.09672 0.00000 0.00000 0.00000 0.00000 0.00000
3 0.00000 -0.09672 0.00000 0.00000 0.00000 0.00000
4 0.00000 0.00000 0.00000 0.00000 0.09020 0.23320
5 0.00000 0.00000 0.25004 0.00000 0.00000 0.00000
6 0.00000 0.00000 0.00000 -0.25004 0.00000 0.00000
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 0.000 || 0.000 0.492 -0.000
2 0.000 || -0.000 0.000 -0.493
3 0.000 || -0.000 -0.072 0.001
4 0.000 || -0.000 0.001 -0.072
5 0.000 || 0.433 -0.000 0.000
6 419.318 || 0.554 -0.000 -0.000
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 0.000 || 0.010507 0.242 10.243 14.682
2 0.000 || 0.010517 0.243 10.252 14.696
3 0.000 || 0.000224 0.005 0.218 0.313
4 0.000 || 0.000228 0.005 0.222 0.318
5 0.000 || 0.008137 0.188 7.932 11.370
6 419.318 || 0.013325 0.307 12.990 18.621
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 46.4s wall: 56.1s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Ag1O1 charge=1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ag Def2-TZVP 14 46 6s4p3d1f
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 19.000 2.223
2 8.000 1.576
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -0.55442818 0.00000000 -0.00000000 2.223
2 3.21911396 0.00000000 -0.00000000 1.576
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 112, 0 ) 0
2 ( 92, 0 ) 0
number of -cosmo- surface points = 204
molecular surface = 74.409 angstrom**2
molecular volume = 50.808 angstrom**3
G(cav/disp) = 1.232 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 26
Alpha electrons : 13
Beta electrons : 13
Charge : 1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 75
number of shells: 25
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.
--- ---------- --------- --------- ---------
Ag 1.60 123 10.0 590
O 0.60 49 10.0 434
Grid pruning is: on
Number of quadrature shells: 172
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=Ag1O1 charge=1 mult=1
Time after variat. SCF: 90.9
Time prior to 1st pass: 90.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62241092
Stack Space remaining (MW): 62.26 62258708
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -221.7640105597 -2.62D+02 3.91D-07 4.30D-11 91.4
d= 0,ls=0.0,diis 2 -221.7640105596 2.45D-11 2.47D-07 4.70D-10 92.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62240252
Stack Space remaining (MW): 62.26 62258708
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -221.8827649011 -1.19D-01 4.38D-03 4.73D-03 92.7
d= 0,ls=0.0,diis 2 -221.8798154992 2.95D-03 1.82D-03 4.52D-02 93.3
d= 0,ls=0.0,diis 3 -221.8841861062 -4.37D-03 6.59D-04 2.42D-03 93.9
d= 0,ls=0.0,diis 4 -221.8844499333 -2.64D-04 1.32D-04 6.50D-05 94.4
d= 0,ls=0.0,diis 5 -221.8844587685 -8.84D-06 3.96D-05 2.04D-05 95.0
d= 0,ls=0.0,diis 6 -221.8844570946 1.67D-06 1.32D-05 2.37D-07 95.6
d= 0,ls=0.0,diis 7 -221.8844572600 -1.65D-07 9.00D-06 7.59D-08 96.2
Total DFT energy = -221.884457259985
One electron energy = -430.450480609131
Coulomb energy = 196.475651166036
Exchange-Corr. energy = -22.358734875076
Nuclear repulsion energy = 40.280456418098
COSMO energy = -5.831349359912
Numeric. integr. density = 25.999994421236
Total iterative time = 5.3s
COSMO solvation results
-----------------------
gas phase energy = -221.764010559640
sol phase energy = -221.884457259985
(electrostatic) solvation energy = 0.120446700344 ( 75.58 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.931497D+01
MO Center= 1.7D+00, -1.1D-11, -1.3D-11, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.552620 2 O s 48 0.464108 2 O s
56 0.025259 2 O s
Vector 2 Occ=2.000000D+00 E=-3.865941D+00
MO Center= -3.0D-01, -4.0D-11, 4.1D-10, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.940156 1 Ag s 2 -0.722510 1 Ag s
4 0.411084 1 Ag s 1 0.200145 1 Ag s
Vector 3 Occ=2.000000D+00 E=-2.463918D+00
MO Center= -2.9D-01, 3.0D-08, 3.6D-08, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.885318 1 Ag px 10 0.155670 1 Ag px
Vector 4 Occ=2.000000D+00 E=-2.462627D+00
MO Center= -3.0D-01, -2.7D-08, -3.2D-08, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.679217 1 Ag pz 8 0.569773 1 Ag py
12 0.119074 1 Ag pz 11 0.099888 1 Ag py
Vector 5 Occ=2.000000D+00 E=-2.446638D+00
MO Center= -3.0D-01, 1.3D-09, 9.7D-10, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.678852 1 Ag py 9 -0.569467 1 Ag pz
11 0.120043 1 Ag py 12 -0.100700 1 Ag pz
Vector 6 Occ=2.000000D+00 E=-1.008895D+00
MO Center= 1.6D+00, -3.1D-10, -3.4D-10, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.615736 2 O s 56 0.427900 2 O s
48 -0.200173 2 O s 47 -0.129838 2 O s
5 0.068275 1 Ag s 7 -0.058863 1 Ag px
19 0.046285 1 Ag dxx 3 -0.046010 1 Ag s
57 -0.039694 2 O px 25 0.035640 1 Ag dxx
Vector 7 Occ=2.000000D+00 E=-5.071182D-01
MO Center= 7.2D-01, 7.4D-09, 8.7D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.458865 1 Ag dxx 53 -0.300247 2 O px
25 0.269854 1 Ag dxx 57 -0.256427 2 O px
24 -0.233990 1 Ag dzz 22 -0.220591 1 Ag dyy
49 -0.207022 2 O px 5 0.155933 1 Ag s
30 -0.139691 1 Ag dzz 28 -0.132296 1 Ag dyy
Vector 8 Occ=2.000000D+00 E=-4.686893D-01
MO Center= 2.6D-01, 7.7D-09, 9.1D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.726969 1 Ag dxy 21 -0.607506 1 Ag dxz
26 0.423015 1 Ag dxy 27 -0.353494 1 Ag dxz
54 0.174491 2 O py 32 0.165332 1 Ag dxy
58 0.149150 2 O py 55 -0.145874 2 O pz
33 -0.138159 1 Ag dxz 59 -0.124647 2 O pz
Vector 9 Occ=2.000000D+00 E=-4.631997D-01
MO Center= 6.3D-02, 1.8D-08, 2.1D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.777270 1 Ag dxz 20 0.649585 1 Ag dxy
27 0.453685 1 Ag dxz 26 0.379164 1 Ag dxy
33 0.179283 1 Ag dxz 32 0.149839 1 Ag dxy
55 0.135790 2 O pz 59 0.118474 2 O pz
54 0.113447 2 O py 58 0.099015 2 O py
Vector 10 Occ=2.000000D+00 E=-4.460894D-01
MO Center= -2.8D-01, -1.3D-08, -1.5D-08, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.131826 1 Ag dyz 29 0.648658 1 Ag dyz
35 0.251292 1 Ag dyz 24 0.053790 1 Ag dzz
5 0.043639 1 Ag s 53 -0.042980 2 O px
22 -0.041101 1 Ag dyy 57 -0.039549 2 O px
30 0.030129 1 Ag dzz 49 -0.029989 2 O px
Vector 11 Occ=2.000000D+00 E=-4.459023D-01
MO Center= -2.9D-01, -9.8D-09, -1.2D-08, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.568398 1 Ag dyy 24 -0.569559 1 Ag dzz
28 0.325777 1 Ag dyy 30 -0.326311 1 Ag dzz
34 0.126305 1 Ag dyy 36 -0.125324 1 Ag dzz
23 0.096495 1 Ag dyz 29 0.055261 1 Ag dyz
Vector 12 Occ=2.000000D+00 E=-3.896790D-01
MO Center= 1.1D+00, 4.0D-09, 4.7D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.493000 1 Ag dxy 21 -0.412909 1 Ag dxz
54 -0.305795 2 O py 26 0.275427 1 Ag dxy
58 -0.273580 2 O py 55 0.256268 2 O pz
27 -0.230679 1 Ag dxz 59 0.229214 2 O pz
50 -0.214067 2 O py 51 0.179392 2 O pz
Vector 13 Occ=2.000000D+00 E=-3.803697D-01
MO Center= 5.8D-01, -3.2D-08, -3.8D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.459503 1 Ag dxx 5 -0.356640 1 Ag s
53 0.307208 2 O px 57 0.306134 2 O px
25 0.254904 1 Ag dxx 22 -0.253309 1 Ag dyy
24 -0.237779 1 Ag dzz 49 0.216130 2 O px
31 0.174311 1 Ag dxx 3 0.160278 1 Ag s
Vector 14 Occ=0.000000D+00 E=-3.178413D-01
MO Center= 1.3D+00, 3.9D-08, 4.6D-08, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.403644 1 Ag dxz 20 0.338313 1 Ag dxy
55 -0.321998 2 O pz 59 -0.294822 2 O pz
54 -0.269728 2 O py 58 -0.247024 2 O py
27 0.224445 1 Ag dxz 51 -0.218308 2 O pz
26 0.188120 1 Ag dxy 50 -0.182873 2 O py
Vector 15 Occ=0.000000D+00 E=-1.455711D-01
MO Center= -6.6D-01, -2.0D-08, -2.2D-08, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.052723 1 Ag s 4 -0.383304 1 Ag s
3 -0.379516 1 Ag s 6 0.307421 1 Ag s
2 0.249038 1 Ag s 57 0.154052 2 O px
56 -0.151901 2 O s 13 -0.143043 1 Ag px
19 0.142380 1 Ag dxx 53 0.133206 2 O px
Vector 16 Occ=0.000000D+00 E=-5.466583D-03
MO Center= -3.7D-01, -5.6D-08, -6.5D-08, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.535651 1 Ag pz 17 0.466367 1 Ag py
15 0.333956 1 Ag pz 14 0.289923 1 Ag py
9 -0.166783 1 Ag pz 8 -0.144966 1 Ag py
55 -0.073353 2 O pz 59 -0.068393 2 O pz
54 -0.063643 2 O py 58 -0.059430 2 O py
Vector 17 Occ=0.000000D+00 E=-4.654107D-03
MO Center= -3.7D-01, 9.4D-11, -1.6D-09, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.547124 1 Ag py 18 -0.475663 1 Ag pz
14 0.315062 1 Ag py 15 -0.274742 1 Ag pz
8 -0.162627 1 Ag py 9 0.141627 1 Ag pz
54 -0.067367 2 O py 58 -0.064943 2 O py
55 0.058782 2 O pz 59 0.056571 2 O pz
Vector 18 Occ=0.000000D+00 E= 2.590938D-02
MO Center= 6.1D-01, 9.7D-09, 9.4D-09, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.134864 1 Ag px 6 0.988594 1 Ag s
5 -0.854279 1 Ag s 60 -0.753909 2 O s
61 0.426038 2 O px 13 0.397784 1 Ag px
31 0.322731 1 Ag dxx 34 0.215051 1 Ag dyy
36 0.215617 1 Ag dzz 52 -0.185468 2 O s
Vector 19 Occ=0.000000D+00 E= 8.969927D-02
MO Center= -1.2D+00, 4.0D-08, 4.8D-08, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.881334 1 Ag s 6 -2.165888 1 Ag s
31 -1.170367 1 Ag dxx 34 -1.119842 1 Ag dyy
36 -1.118630 1 Ag dzz 28 -0.665752 1 Ag dyy
30 -0.665833 1 Ag dzz 25 -0.607905 1 Ag dxx
3 -0.455117 1 Ag s 16 0.335784 1 Ag px
Vector 20 Occ=0.000000D+00 E= 1.459937D-01
MO Center= 2.3D+00, 5.8D-08, 6.9D-08, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.293171 2 O px 60 0.911068 2 O s
6 -0.901353 1 Ag s 56 -0.823857 2 O s
5 0.741100 1 Ag s 16 -0.460083 1 Ag px
57 -0.322968 2 O px 31 0.267442 1 Ag dxx
4 0.190596 1 Ag s 19 -0.134468 1 Ag dxx
Vector 21 Occ=0.000000D+00 E= 1.683603D-01
MO Center= 1.3D+00, 3.5D-10, 1.3D-09, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.879126 1 Ag py 62 -0.820547 2 O py
15 -0.702758 1 Ag pz 63 0.668473 2 O pz
17 -0.332953 1 Ag py 18 0.259613 1 Ag pz
58 0.232102 2 O py 59 -0.189401 2 O pz
8 -0.151896 1 Ag py 9 0.121205 1 Ag pz
Vector 22 Occ=0.000000D+00 E= 1.703112D-01
MO Center= 3.9D-01, 8.4D-08, 1.0D-07, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.086356 1 Ag pz 14 0.880173 1 Ag py
18 -0.716194 1 Ag pz 17 -0.587189 1 Ag py
63 -0.418090 2 O pz 62 -0.325269 2 O py
9 -0.197644 1 Ag pz 8 -0.160363 1 Ag py
12 -0.140061 1 Ag pz 11 -0.113350 1 Ag py
Vector 23 Occ=0.000000D+00 E= 1.797539D-01
MO Center= -6.8D-03, 4.3D-10, 3.6D-09, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.025082 1 Ag py 62 -0.859946 2 O py
18 -0.840678 1 Ag pz 14 -0.734346 1 Ag py
63 0.698559 2 O pz 15 0.606213 1 Ag pz
58 0.280540 2 O py 59 -0.228045 2 O pz
8 0.151492 1 Ag py 9 -0.124877 1 Ag pz
Vector 24 Occ=0.000000D+00 E= 1.825300D-01
MO Center= 8.7D-01, -1.1D-07, -1.3D-07, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.106020 2 O pz 62 0.904905 2 O py
18 -0.810590 1 Ag pz 17 -0.659710 1 Ag py
59 -0.351417 2 O pz 15 0.333805 1 Ag pz
58 -0.287466 2 O py 14 0.268840 1 Ag py
55 -0.102766 2 O pz 51 -0.095240 2 O pz
Vector 25 Occ=0.000000D+00 E= 2.078765D-01
MO Center= -1.3D-01, -3.1D-08, -3.8D-08, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 3.504659 2 O s 56 -1.874535 2 O s
16 -1.829312 1 Ag px 6 -1.393262 1 Ag s
61 -0.896640 2 O px 13 0.679296 1 Ag px
5 -0.348262 1 Ag s 31 -0.228549 1 Ag dxx
57 0.223315 2 O px 7 -0.215659 1 Ag px
Vector 26 Occ=0.000000D+00 E= 2.946613D-01
MO Center= 9.0D-01, 3.2D-08, 3.8D-08, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 3.866210 2 O s 13 -2.177510 1 Ag px
61 -2.117083 2 O px 56 -1.394616 2 O s
6 -1.077078 1 Ag s 36 -0.841360 1 Ag dzz
34 -0.835340 1 Ag dyy 31 -0.715401 1 Ag dxx
25 -0.373364 1 Ag dxx 5 0.276336 1 Ag s
Vector 27 Occ=0.000000D+00 E= 3.742901D-01
MO Center= -2.8D-01, -1.6D-09, -1.9D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.979926 1 Ag dyz 29 -0.639135 1 Ag dyz
23 -0.502057 1 Ag dyz 74 0.047620 2 O dyz
60 0.046042 2 O s 13 -0.039091 1 Ag px
61 -0.025874 2 O px
Vector 28 Occ=0.000000D+00 E= 3.755721D-01
MO Center= -2.9D-01, -7.7D-10, -1.1D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.992220 1 Ag dyy 36 -0.987599 1 Ag dzz
28 -0.318508 1 Ag dyy 30 0.319399 1 Ag dzz
22 -0.251467 1 Ag dyy 24 0.250995 1 Ag dzz
Vector 29 Occ=0.000000D+00 E= 4.397300D-01
MO Center= -1.4D-01, -8.9D-09, -1.0D-08, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.758343 1 Ag dxz 32 1.495217 1 Ag dxy
27 -0.500598 1 Ag dxz 63 -0.480957 2 O pz
26 -0.425720 1 Ag dxy 62 -0.408706 2 O py
21 -0.388676 1 Ag dxz 20 -0.330464 1 Ag dxy
18 0.245687 1 Ag pz 17 0.208818 1 Ag py
Vector 30 Occ=0.000000D+00 E= 4.425478D-01
MO Center= -1.5D-01, -2.2D-09, -4.1D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.762588 1 Ag dxy 33 -1.498721 1 Ag dxz
26 -0.502894 1 Ag dxy 62 -0.470431 2 O py
27 0.427576 1 Ag dxz 63 0.400280 2 O pz
20 -0.384834 1 Ag dxy 21 0.327273 1 Ag dxz
17 0.239863 1 Ag py 18 -0.204056 1 Ag pz
Vector 31 Occ=0.000000D+00 E= 5.516760D-01
MO Center= -1.9D-01, -1.1D-08, -1.2D-08, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 6.264709 1 Ag s 31 -4.252481 1 Ag dxx
60 2.793757 2 O s 13 -2.188553 1 Ag px
6 -1.652227 1 Ag s 28 -1.379450 1 Ag dyy
30 -1.379310 1 Ag dzz 34 -1.202152 1 Ag dyy
36 -1.202244 1 Ag dzz 56 1.051308 2 O s
Vector 32 Occ=0.000000D+00 E= 7.774514D-01
MO Center= -2.6D-01, -7.4D-09, -6.4D-09, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.374241 1 Ag s 5 2.548636 1 Ag s
31 1.716956 1 Ag dxx 60 -1.686531 2 O s
13 1.653174 1 Ag px 56 -1.498967 2 O s
25 -1.308983 1 Ag dxx 28 -1.155871 1 Ag dyy
30 -1.157229 1 Ag dzz 2 -1.085504 1 Ag s
Vector 33 Occ=0.000000D+00 E= 8.865861D-01
MO Center= 1.9D+00, 5.9D-09, 2.5D-09, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 6.832376 1 Ag s 56 6.316442 2 O s
60 -3.723655 2 O s 52 -2.277018 2 O s
34 -1.741958 1 Ag dyy 36 -1.741922 1 Ag dzz
31 -1.637345 1 Ag dxx 73 -1.076359 2 O dyy
75 -1.075599 2 O dzz 70 -1.040236 2 O dxx
Vector 34 Occ=0.000000D+00 E= 9.605751D-01
MO Center= 1.6D+00, 3.2D-08, 3.8D-08, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.324322 2 O pz 58 1.128047 2 O py
63 -0.704194 2 O pz 55 -0.628240 2 O pz
62 -0.599857 2 O py 54 -0.535062 2 O py
33 -0.220278 1 Ag dxz 18 0.210864 1 Ag pz
51 -0.203104 2 O pz 32 -0.187527 1 Ag dxy
Vector 35 Occ=0.000000D+00 E= 9.684467D-01
MO Center= 1.7D+00, -1.1D-09, 2.0D-09, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.326526 2 O py 59 -1.129857 2 O pz
62 -0.703599 2 O py 54 -0.622622 2 O py
63 0.599252 2 O pz 55 0.530380 2 O pz
32 -0.216998 1 Ag dxy 17 0.211174 1 Ag py
50 -0.201827 2 O py 33 0.184931 1 Ag dxz
Vector 36 Occ=0.000000D+00 E= 1.032250D+00
MO Center= 1.2D+00, -4.2D-08, -4.8D-08, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 26.016478 1 Ag s 34 -7.449435 1 Ag dyy
36 -7.448852 1 Ag dzz 31 -6.222885 1 Ag dxx
56 -3.782728 2 O s 28 -3.276413 1 Ag dyy
30 -3.276309 1 Ag dzz 25 -3.079642 1 Ag dxx
4 -3.060612 1 Ag s 57 2.112719 2 O px
Vector 37 Occ=0.000000D+00 E= 1.170385D+00
MO Center= -3.9D-01, -6.4D-09, -4.5D-09, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 61.327925 1 Ag s 31 -17.510743 1 Ag dxx
34 -17.134169 1 Ag dyy 36 -17.133410 1 Ag dzz
25 -8.264631 1 Ag dxx 28 -8.301618 1 Ag dyy
30 -8.302079 1 Ag dzz 4 -4.878286 1 Ag s
6 -3.754220 1 Ag s 19 -2.878188 1 Ag dxx
Vector 38 Occ=0.000000D+00 E= 1.388587D+00
MO Center= 1.4D+00, -2.3D-09, -8.9D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 22.642626 1 Ag s 34 -6.239650 1 Ag dyy
36 -6.244716 1 Ag dzz 31 -5.737540 1 Ag dxx
25 -2.967492 1 Ag dxx 28 -2.841176 1 Ag dyy
30 -2.841842 1 Ag dzz 4 -2.317662 1 Ag s
74 1.533082 2 O dyz 60 -1.451151 2 O s
Vector 39 Occ=0.000000D+00 E= 1.388822D+00
MO Center= 1.7D+00, 2.6D-09, 1.2D-09, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.867860 1 Ag s 36 -0.875881 1 Ag dzz
75 0.875747 2 O dzz 73 -0.844389 2 O dyy
31 -0.726726 1 Ag dxx 34 -0.705326 1 Ag dyy
25 -0.375863 1 Ag dxx 30 -0.374894 1 Ag dzz
28 -0.344874 1 Ag dyy 4 -0.293605 1 Ag s
Vector 40 Occ=0.000000D+00 E= 1.409906D+00
MO Center= 7.9D-01, 2.3D-08, 2.6D-08, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 41.509598 1 Ag s 34 -11.429055 1 Ag dyy
36 -11.415992 1 Ag dzz 31 -10.484638 1 Ag dxx
25 -5.455351 1 Ag dxx 28 -5.202700 1 Ag dyy
30 -5.199614 1 Ag dzz 4 -4.262502 1 Ag s
60 -2.877917 2 O s 13 2.033597 1 Ag px
Vector 41 Occ=0.000000D+00 E= 1.432424D+00
MO Center= 1.3D+00, -1.9D-08, -2.2D-08, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.239522 2 O dxz 71 1.041323 2 O dxy
12 -0.793292 1 Ag pz 11 -0.666471 1 Ag py
15 0.640305 1 Ag pz 33 0.612010 1 Ag dxz
14 0.537932 1 Ag py 32 0.514150 1 Ag dxy
9 0.337564 1 Ag pz 27 -0.319181 1 Ag dxz
Vector 42 Occ=0.000000D+00 E= 1.454644D+00
MO Center= 9.4D-01, 1.6D-09, 1.4D-09, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.166311 1 Ag py 71 -1.073845 2 O dxy
12 -0.979809 1 Ag pz 72 0.902147 2 O dxz
14 -0.839073 1 Ag py 15 0.704908 1 Ag pz
32 -0.535867 1 Ag dxy 8 -0.521321 1 Ag py
33 0.450188 1 Ag dxz 9 0.437957 1 Ag pz
Vector 43 Occ=0.000000D+00 E= 1.470717D+00
MO Center= -6.5D-02, 1.5D-08, 1.8D-08, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.640247 1 Ag pz 11 1.377826 1 Ag py
15 -0.915014 1 Ag pz 9 -0.801311 1 Ag pz
14 -0.768615 1 Ag py 8 -0.673109 1 Ag py
72 0.532342 2 O dxz 71 0.447150 2 O dxy
18 0.354204 1 Ag pz 17 0.297530 1 Ag py
Vector 44 Occ=0.000000D+00 E= 1.485318D+00
MO Center= 3.1D-01, 2.5D-09, 1.6D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.400781 1 Ag py 12 -1.176641 1 Ag pz
71 0.814660 2 O dxy 14 -0.731898 1 Ag py
8 -0.695878 1 Ag py 72 -0.684327 2 O dxz
15 0.614793 1 Ag pz 9 0.584531 1 Ag pz
32 0.380047 1 Ag dxy 33 -0.319242 1 Ag dxz
Vector 45 Occ=0.000000D+00 E= 1.762549D+00
MO Center= -2.4D-01, 2.7D-12, -3.5D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 6.830481 1 Ag s 31 -2.300890 1 Ag dxx
10 -1.651350 1 Ag px 34 -1.544393 1 Ag dyy
36 -1.539938 1 Ag dzz 30 -1.478689 1 Ag dzz
28 -1.468680 1 Ag dyy 19 -1.067111 1 Ag dxx
13 0.872705 1 Ag px 7 0.765983 1 Ag px
Vector 46 Occ=0.000000D+00 E= 1.942429D+00
MO Center= -2.9D-01, -3.5D-09, -3.8D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.728162 1 Ag dyz 23 -1.881325 1 Ag dyz
35 -1.259378 1 Ag dyz 5 0.209904 1 Ag s
30 -0.131886 1 Ag dzz 34 -0.090182 1 Ag dyy
74 0.090555 2 O dyz 22 -0.078141 1 Ag dyy
31 -0.055602 1 Ag dxx 28 0.045038 1 Ag dyy
Vector 47 Occ=0.000000D+00 E= 1.942760D+00
MO Center= -2.9D-01, -1.8D-09, -2.7D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.375121 1 Ag dyy 30 -1.353902 1 Ag dzz
24 0.945000 1 Ag dzz 22 -0.936580 1 Ag dyy
36 0.642263 1 Ag dzz 34 -0.618090 1 Ag dyy
29 -0.176631 1 Ag dyz 23 0.121804 1 Ag dyz
35 0.081546 1 Ag dyz 5 -0.051379 1 Ag s
Vector 48 Occ=0.000000D+00 E= 1.995570D+00
MO Center= -2.2D-01, -2.6D-09, -3.1D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.137761 1 Ag dxz 26 1.795788 1 Ag dxy
21 -1.437899 1 Ag dxz 20 -1.207887 1 Ag dxy
33 -1.077172 1 Ag dxz 32 -0.904847 1 Ag dxy
63 0.206668 2 O pz 72 0.191635 2 O dxz
62 0.173599 2 O py 71 0.160982 2 O dxy
Vector 49 Occ=0.000000D+00 E= 2.004302D+00
MO Center= -2.2D-01, -2.8D-09, -3.5D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.134873 1 Ag dxy 27 -1.793369 1 Ag dxz
20 -1.435799 1 Ag dxy 21 1.206117 1 Ag dxz
32 -1.070703 1 Ag dxy 33 0.899441 1 Ag dxz
62 0.204921 2 O py 71 0.201457 2 O dxy
63 -0.172150 2 O pz 72 -0.169228 2 O dxz
Vector 50 Occ=0.000000D+00 E= 2.285873D+00
MO Center= 8.2D-02, -6.9D-09, -7.9D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.398411 1 Ag s 34 -2.590482 1 Ag dyy
36 -2.589711 1 Ag dzz 25 -2.391138 1 Ag dxx
4 -2.081272 1 Ag s 60 -1.358102 2 O s
31 -1.290294 1 Ag dxx 10 -1.105720 1 Ag px
13 0.924459 1 Ag px 56 0.851544 2 O s
Vector 51 Occ=0.000000D+00 E= 2.454018D+00
MO Center= -2.9D-01, 9.9D-10, 1.1D-09, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.880730 1 Ag fxyy 42 -1.879374 1 Ag fxzz
41 0.925771 1 Ag fxyz
Vector 52 Occ=0.000000D+00 E= 2.454077D+00
MO Center= -2.9D-01, 5.4D-10, 6.9D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.758216 1 Ag fxyz 42 0.472957 1 Ag fxzz
40 -0.452609 1 Ag fxyy 5 0.179230 1 Ag s
4 -0.102749 1 Ag s 56 0.081936 2 O s
25 -0.060577 1 Ag dxx 34 -0.059488 1 Ag dyy
36 -0.058433 1 Ag dzz 10 -0.041614 1 Ag px
Vector 53 Occ=0.000000D+00 E= 2.459113D+00
MO Center= -2.9D-01, -1.3D-09, -1.5D-09, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.084989 1 Ag fyzz 44 1.269281 1 Ag fyyz
43 -0.565571 1 Ag fyyy 39 -0.457868 1 Ag fxxz
38 -0.385562 1 Ag fxxy 46 -0.269406 1 Ag fzzz
72 -0.044507 2 O dxz 71 -0.037483 2 O dxy
Vector 54 Occ=0.000000D+00 E= 2.459497D+00
MO Center= -2.9D-01, -1.2D-09, -1.5D-09, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.980972 1 Ag fyyz 45 -1.118168 1 Ag fyzz
46 -0.730324 1 Ag fzzz 43 0.455569 1 Ag fyyy
38 -0.242531 1 Ag fxxy 39 0.204949 1 Ag fxxz
Vector 55 Occ=0.000000D+00 E= 2.472184D+00
MO Center= -2.5D-01, 1.3D-09, 1.5D-09, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.812672 1 Ag fxxz 38 1.520412 1 Ag fxxy
43 -0.542948 1 Ag fyyy 46 -0.543723 1 Ag fzzz
72 0.172659 2 O dxz 44 -0.153924 1 Ag fyyz
71 0.144815 2 O dxy 45 0.131570 1 Ag fyzz
59 -0.097649 2 O pz 33 0.081885 1 Ag dxz
Vector 56 Occ=0.000000D+00 E= 2.483264D+00
MO Center= -2.5D-01, -1.3D-09, -1.7D-09, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.853839 1 Ag fxxy 39 -1.555115 1 Ag fxxz
44 0.652239 1 Ag fyyz 45 -0.611277 1 Ag fyzz
43 -0.404268 1 Ag fyyy 46 0.292639 1 Ag fzzz
71 0.179903 2 O dxy 72 -0.150918 2 O dxz
58 -0.100302 2 O py 59 0.084145 2 O pz
Vector 57 Occ=0.000000D+00 E= 2.707645D+00
MO Center= 2.8D-01, 2.6D-09, 2.1D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.754992 2 O s 4 -2.986457 1 Ag s
40 1.218260 1 Ag fxyy 42 1.205015 1 Ag fxzz
73 -1.172569 2 O dyy 75 -1.170637 2 O dzz
5 -1.089436 1 Ag s 19 1.067309 1 Ag dxx
57 -1.040239 2 O px 3 0.913775 1 Ag s
Vector 58 Occ=0.000000D+00 E= 2.896336D+00
MO Center= 1.5D+00, -1.9D-09, -2.0D-09, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.770040 2 O s 4 2.391541 1 Ag s
70 -2.228559 2 O dxx 73 -2.199088 2 O dyy
75 -2.197204 2 O dzz 60 -2.154672 2 O s
5 1.854416 1 Ag s 3 -0.828510 1 Ag s
19 -0.808718 1 Ag dxx 52 -0.760084 2 O s
Vector 59 Occ=0.000000D+00 E= 3.173427D+00
MO Center= -3.4D-01, -1.2D-10, 1.2D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 14.724756 1 Ag s 5 12.906168 1 Ag s
3 -4.812290 1 Ag s 22 -4.396355 1 Ag dyy
24 -4.395861 1 Ag dzz 25 -4.242299 1 Ag dxx
19 -4.081613 1 Ag dxx 28 -3.581784 1 Ag dyy
30 -3.582751 1 Ag dzz 34 -2.970091 1 Ag dyy
Vector 60 Occ=0.000000D+00 E= 4.803798D+00
MO Center= 1.7D+00, 7.9D-09, 9.4D-09, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.180860 2 O pz 54 0.991814 2 O py
51 -0.974898 2 O pz 50 -0.818826 2 O py
59 -0.704424 2 O pz 58 -0.591640 2 O py
63 0.289967 2 O pz 62 0.243545 2 O py
18 -0.077911 1 Ag pz 17 -0.065438 1 Ag py
Vector 61 Occ=0.000000D+00 E= 4.832809D+00
MO Center= 1.7D+00, 3.7D-11, 3.6D-11, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.183931 2 O py 55 -0.994397 2 O pz
50 -0.973056 2 O py 51 0.817279 2 O pz
58 -0.703890 2 O py 59 0.591216 2 O pz
62 0.289544 2 O py 63 -0.243191 2 O pz
17 -0.077692 1 Ag py 18 0.065254 1 Ag pz
Vector 62 Occ=0.000000D+00 E= 4.923188D+00
MO Center= 1.7D+00, -7.1D-09, -8.5D-09, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.347679 1 Ag s 53 1.626862 2 O px
31 -1.592270 1 Ag dxx 57 -1.333218 2 O px
49 -1.259051 2 O px 56 1.250692 2 O s
34 -1.163445 1 Ag dyy 36 -1.163489 1 Ag dzz
4 -0.869000 1 Ag s 28 -0.581417 1 Ag dyy
Vector 63 Occ=0.000000D+00 E= 5.507478D+00
MO Center= -2.9D-01, 2.4D-09, 2.8D-09, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -1.694910 1 Ag fxxz 44 -1.692614 1 Ag fyyz
46 -1.694284 1 Ag fzzz 12 1.586903 1 Ag pz
38 -1.422166 1 Ag fxxy 43 -1.422014 1 Ag fyyy
45 -1.419121 1 Ag fyzz 11 1.331538 1 Ag py
9 1.279683 1 Ag pz 8 1.073759 1 Ag py
Vector 64 Occ=0.000000D+00 E= 5.521907D+00
MO Center= -2.9D-01, 5.1D-11, -1.7D-11, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -1.694258 1 Ag fxxy 43 -1.693450 1 Ag fyyy
45 -1.695113 1 Ag fyzz 11 1.585381 1 Ag py
39 1.421620 1 Ag fxxz 44 1.423454 1 Ag fyyz
46 1.420569 1 Ag fzzz 12 -1.330266 1 Ag pz
8 1.280318 1 Ag py 9 -1.074289 1 Ag pz
Vector 65 Occ=0.000000D+00 E= 5.752900D+00
MO Center= -9.9D-02, -3.3D-09, -4.0D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.485052 1 Ag s 10 -2.352610 1 Ag px
40 2.252394 1 Ag fxyy 42 2.251714 1 Ag fxzz
37 2.206622 1 Ag fxxx 7 -1.550575 1 Ag px
13 1.214348 1 Ag px 34 -1.133934 1 Ag dyy
36 -1.133990 1 Ag dzz 25 -0.942707 1 Ag dxx
Vector 66 Occ=0.000000D+00 E= 6.553300D+00
MO Center= 1.7D+00, 1.2D-09, 1.5D-09, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.959543 2 O dyy 69 -0.959460 2 O dzz
73 -0.448952 2 O dyy 75 0.448891 2 O dzz
68 0.341661 2 O dyz 74 -0.159849 2 O dyz
34 0.033809 1 Ag dyy 36 -0.033833 1 Ag dzz
Vector 67 Occ=0.000000D+00 E= 6.563884D+00
MO Center= 1.7D+00, 5.4D-10, 6.5D-10, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.917540 2 O dyz 74 -0.896377 2 O dyz
69 0.198003 2 O dzz 67 -0.143403 2 O dyy
75 -0.092535 2 O dzz 35 0.067484 1 Ag dyz
73 0.067063 2 O dyy 4 0.044854 1 Ag s
5 0.043463 1 Ag s 10 -0.041974 1 Ag px
Vector 68 Occ=0.000000D+00 E= 6.608518D+00
MO Center= 1.7D+00, 2.8D-09, 3.4D-09, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.500564 2 O dxz 65 1.258850 2 O dxy
72 -0.749685 2 O dxz 71 -0.628920 2 O dxy
33 -0.133303 1 Ag dxz 32 -0.111830 1 Ag dxy
44 0.076039 1 Ag fyyz 46 0.076104 1 Ag fzzz
43 0.063858 1 Ag fyyy 45 0.063746 1 Ag fyzz
Vector 69 Occ=0.000000D+00 E= 6.645456D+00
MO Center= 1.7D+00, -1.1D-09, -1.3D-09, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.500602 2 O dxy 66 -1.258881 2 O dxz
71 -0.748834 2 O dxy 72 0.628215 2 O dxz
32 -0.132740 1 Ag dxy 33 0.111357 1 Ag dxz
43 0.074926 1 Ag fyyy 45 0.074989 1 Ag fyzz
44 -0.062953 1 Ag fyyz 46 -0.062843 1 Ag fzzz
Vector 70 Occ=0.000000D+00 E= 6.957367D+00
MO Center= 1.6D+00, -2.8D-09, -3.3D-09, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -1.138555 2 O dxx 4 1.102347 1 Ag s
56 0.939210 2 O s 10 -0.818399 1 Ag px
40 0.644554 1 Ag fxyy 42 0.644291 1 Ag fxzz
25 -0.635497 1 Ag dxx 70 0.603948 2 O dxx
57 -0.590471 2 O px 67 0.581586 2 O dyy
Vector 71 Occ=0.000000D+00 E= 9.410767D+00
MO Center= -3.5D-01, -9.3D-10, -9.3D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 32.856289 1 Ag s 19 -13.724561 1 Ag dxx
22 -13.786644 1 Ag dyy 24 -13.786519 1 Ag dzz
2 -11.763106 1 Ag s 5 9.229987 1 Ag s
25 -3.955999 1 Ag dxx 3 3.867343 1 Ag s
28 -3.787072 1 Ag dyy 30 -3.787177 1 Ag dzz
Vector 72 Occ=0.000000D+00 E= 1.727622D+01
MO Center= 1.7D+00, 8.8D-11, 8.6D-11, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 7.997348 2 O s 56 4.891736 2 O s
64 -3.287356 2 O dxx 67 -3.283334 2 O dyy
69 -3.282800 2 O dzz 70 -2.448430 2 O dxx
73 -2.459409 2 O dyy 75 -2.459679 2 O dzz
48 -1.980335 2 O s 60 -1.207524 2 O s
Vector 73 Occ=0.000000D+00 E= 4.609340D+01
MO Center= -3.1D-01, 6.9D-11, 6.9D-11, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 19.930035 1 Ag s 2 -12.089773 1 Ag s
19 -9.252368 1 Ag dxx 22 -9.278975 1 Ag dyy
24 -9.278982 1 Ag dzz 5 6.542224 1 Ag s
3 5.676216 1 Ag s 1 3.995679 1 Ag s
25 -2.398297 1 Ag dxx 28 -2.318253 1 Ag dyy
Vector 74 Occ=0.000000D+00 E= 6.536737D+01
MO Center= 1.7D+00, 1.9D-11, 1.9D-11, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 5.344731 2 O s 56 4.597069 2 O s
48 -4.209485 2 O s 47 2.684732 2 O s
64 -2.214662 2 O dxx 67 -2.210339 2 O dyy
69 -2.210331 2 O dzz 73 -2.097465 2 O dyy
75 -2.097478 2 O dzz 70 -2.082842 2 O dxx
Vector 75 Occ=0.000000D+00 E= 1.131126D+02
MO Center= -3.0D-01, 5.5D-12, 5.6D-12, r^2= 5.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 7.178090 1 Ag s 2 -5.272629 1 Ag s
19 -3.386146 1 Ag dxx 22 -3.394891 1 Ag dyy
24 -3.394892 1 Ag dzz 1 3.173500 1 Ag s
3 2.325755 1 Ag s 5 2.239997 1 Ag s
25 -0.837684 1 Ag dxx 28 -0.810906 1 Ag dyy
center of mass
--------------
x = -0.06331779 y = 0.00000000 z = -0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 198.119266497125 0.000000000000
0.000000000000 0.000000000000 198.119266497125
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -13.000000 -13.000000 27.000000
1 1 0 0 -1.143685 -8.181231 -8.181231 15.218776
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 -14.917534 -51.829756 -51.829756 88.741979
2 1 1 0 -0.000001 -0.000001 -0.000001 0.000000
2 1 0 1 -0.000001 -0.000001 -0.000001 -0.000000
2 0 2 0 -15.091001 -7.545501 -7.545501 0.000000
2 0 1 1 0.741336 0.370668 0.370668 0.000000
2 0 0 2 -14.826713 -7.413356 -7.413356 0.000000
Task times cpu: 5.7s wall: 6.9s
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-105147.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 27 is plotted
max element 0.241910185406485
Task times cpu: 0.5s wall: 0.8s
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-105147.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 28 is plotted
max element 0.227839470255882
Task times cpu: 0.6s wall: 0.9s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 2417 2417 2.32e+04 1.15e+04 1574 0 0 3307
number of processes/call 4.32e+13 2.66e+12 9.30e+13 0.00e+00 0.00e+00
bytes total: 2.06e+08 3.29e+07 5.24e+07 0.00e+00 0.00e+00 2.65e+04
bytes remote: 1.27e+08 1.11e+07 3.83e+07 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 609408 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 40 57
current total bytes 0 0
maximum total bytes 307208 42251560
maximum total K-bytes 308 42252
maximum total M-bytes 1 43
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
E. Aprà, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
J. Boschen, J. Brabec, A. Bruner, E. Cauët, Y. Chen, G. N. Chuev,
C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Früchtl, L. Gagliardi,
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Götz, J. Hammond,
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
B. G. Johnson, H. Jónsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
Á. Vázquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Woliński,
A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
and R. J. Harrison
"NWChem: Past, present, and future
J. Chem. Phys. 152, 184102 (2020)
doi:10.1063/5.0004997
AUTHORS
-------
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
Total times cpu: 78.7s wall: 101.3s
# MYMACHINENAME: Eric Bylaska - constance.pnl.gov :MYMACHINENAME
##################### end nwoutput #######################
All requests to Arrows were successful.
KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.