Results from an EMSL Arrows Calculation
 |
EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.
Link back to EMSL Arrows API
##################### start nwoutput #######################
nwout file for Id=57257
bylaska@archive.emsl.pnl.gov:chemdb2/6/18/tifany-104925.out00-537438-2020-8-15-13:4:23
argument 1 = /people/bylaska/Work/SNWC/tifany-104925-perm/tifany-104925.nw
============================== echo of input deck ==============================
permanent_dir /people/bylaska/Work/SNWC/tifany-104925-perm
scratch_dir /people/bylaska/Work/SNWC/tifany-104925-perm
######################### START NWCHEM INPUT DECK - NWJOB 361671 ########################
#
# queue_nwchem_JobId: 5f372e46cbe22bdddfc83837
# queue_nwchem_restart_count: 0
#
#nwchem_input tifany-104925.nw
#nwchem_output tifany-104925.out00
#nwchem_done tifany-104925.done
#
#mformula_off
#
#transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr *.dat *.meta_gaussians *.cube
#
#permdir tifany-104925-perm
#deletescratch yes
#queuesave no
#
#machine econstance
#cputime 23:00:00
#ncpus 48
#queue regular
#account mq_bylaska
#
######################### START NWCHEM INPUT DECK - NWJOB 104925 ########################
#
# NWChemJobId: 5f372a5e8e609ff44c36d8f5
#
# NWChem Input Generation (tnt_submit5) - The current time is Fri Aug 14 17:20:39 2020
# - adding tag osmiles:[La+][N]:osmiles to input deck.
#
# - pubchem_synonyms = ['']
#
# - queue_number = 104925
# - mformula = La1N1
# - name = [La+][N]
# - smiles = [La+][N]
# - csmiles = [N][La+]
# - InChI = InChI=1S/La.N/q+1;
# - InChIKey = AMLMDTMYCXRYNY-UHFFFAOYSA-N
# - pubchem_cid = 92027105
# - pubchem_smiles = [NH2-].[La]
# - pubchem_iupac = azanide;lanthanum
# - pubchem_synonym0 =
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = pbe
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = pbe
# - basis_property = default
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - charge = 1
# - mult = 2
# - 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
#
#
#
#
#
#
#
# N.. ________________________ La
#
#
#
#
#
title "swnc: ovcb theory=dft xc=pbe formula=La1N1 charge=1 mult=2"
#
#vtag= osmiles:[La+][N]:osmiles
echo
start dft-pbe-104925
memory 1900 mb
charge 1
geometry units angstroms print xyz noautosym
La 1.19257 0.05157 0.05510
N 3.71866 0.05157 0.05510
end
basis "ao basis" cartesian print
La library Def2-TZVP
N library "6-311++G(2d,2p)"
end
ecp
La library Def2-TZVP
end
dft
direct
noio
grid nodisk
mult 2
xc xpbe96 cpbe96
cgmin
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 2.126000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Alpha_Orbital
vectors dft-pbe-104925.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
32
gaussian
output homo-alpha.cube
end
task dplot
dplot
TITLE LUMO_Alpha_Orbital
vectors dft-pbe-104925.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
33
gaussian
output lumo-alpha.cube
end
task dplot
dplot
TITLE HOMO_Beta_Orbital
vectors dft-pbe-104925.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
31
gaussian
output homo-beta.cube
end
task dplot
dplot
TITLE LUMO_Beta_Orbital
vectors dft-pbe-104925.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
32
gaussian
output lumo-beta.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 104925 ########################
# queue_name: nwchem :queue_name
# label:tifany-104925.nw curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/ForTifany/tifany-104925 :label
#
#submit_machine:we34304:submit_machine submit_dir:/Users/bylaska/Projects/Tratnyek/ForTifany/tifany-104925:submit_dir
######################### END NWCHEM INPUT DECK - NWJOB 361671 ########################
================================================================================
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 = node256.local
program = /scratch/nwchem
date = Sat Aug 15 02:24:15 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-104925-perm/tifany-104925.nw
prefix = dft-pbe-104925.
data base = /people/bylaska/Work/SNWC/tifany-104925-perm/dft-pbe-104925.db
status = startup
nproc = 48
time left = -1s
Memory information
------------------
heap = 62259198 doubles = 475.0 Mbytes
stack = 62259195 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /people/bylaska/Work/SNWC/tifany-104925-perm
0 scratch = /people/bylaska/Work/SNWC/tifany-104925-perm
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=pbe formula=La1N1 charge=1 mult=2
----------------------------------------------------------
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 La 57.0000 -0.27629109 0.00000000 0.00000000
2 N 7.0000 2.24979891 0.00000000 0.00000000
Atomic Mass
-----------
La 138.906100
N 14.003070
Effective nuclear repulsion energy (a.u.) 83.5844021198
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 2.52609
XYZ format geometry
-------------------
2
geometry
La -0.27629109 0.00000000 0.00000000
N 2.24979891 0.00000000 0.00000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 N | 1 La | 4.77362 | 2.52609
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
library name resolved from: .nwchemrc
library file name is: <
/people/bylaska/nwchem-releases/nwchem/src/basis/libraries.bse/>
Basis "ao basis" -> "" (cartesian)
-----
La (Lanthanum)
--------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 5.08739900E+00 -0.441750
1 S 4.27097800E+00 0.858125
2 S 2.18236560E+00 1.000000
3 S 4.89665338E-01 1.000000
4 S 2.33016753E-01 1.000000
5 S 5.57195231E-02 1.000000
6 S 2.28547088E-02 1.000000
7 P 6.00000000E+00 -0.011398
7 P 3.68081916E+00 0.146750
7 P 2.32654621E+00 -0.355818
7 P 6.43426296E-01 0.458350
8 P 3.35842820E-01 1.000000
9 P 1.65190519E-01 1.000000
10 P 3.54000000E-02 1.000000
11 D 1.26752880E+00 -0.175693
11 D 8.93953403E-01 0.251399
11 D 3.30957673E-01 0.446033
12 D 1.34613775E-01 1.000000
13 D 5.14416298E-02 1.000000
14 F 2.56830000E-01 1.000000
N (Nitrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 6.29348000E+03 0.001970
1 S 9.49044000E+02 0.014961
1 S 2.18776000E+02 0.073501
1 S 6.36916000E+01 0.248937
1 S 1.88282000E+01 0.602460
1 S 2.72023000E+00 0.256202
2 S 3.06331000E+01 0.111906
2 S 7.02614000E+00 0.921666
2 S 2.11205000E+00 -0.002569
3 P 3.06331000E+01 0.038312
3 P 7.02614000E+00 0.237403
3 P 2.11205000E+00 0.817592
4 S 6.84009000E-01 1.000000
5 P 6.84009000E-01 1.000000
6 S 2.00878000E-01 1.000000
7 P 2.00878000E-01 1.000000
8 S 6.39000000E-02 1.000000
9 P 6.39000000E-02 1.000000
10 D 1.82600000E+00 1.000000
11 D 4.56500000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
La Def2-TZVP 14 46 6s4p3d1f
N 6-311++G(2d,2p) 11 29 5s4p2d
library name resolved from: .nwchemrc
library file name is: <
/people/bylaska/nwchem-releases/nwchem/src/basis/libraries.bse/>
ECP "ecp basis" -> "" (cartesian)
-----
La (Lanthanum) Replaces 46 electrons
---------------------------------------
Channel R-exponent Exponent Coefficients
------------ ---------------------------------------------------------
1 U L Both 2.00 4.028600 -36.010016
2 U-s Both 2.00 3.309900 91.932177
2 U-s Both 2.00 1.655000 -3.788764
2 U-s Both 2.00 4.028600 36.010016
3 U-p Both 2.00 2.836800 63.759486
3 U-p Both 2.00 1.418400 -0.647958
3 U-p Both 2.00 4.028600 36.010016
4 U-d Both 2.00 2.021300 36.116173
4 U-d Both 2.00 1.010700 0.219114
4 U-d Both 2.00 4.028600 36.010016
pbe96 is a nonlocal functional; adding pw91lda local functional.
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=pbe formula=La1N1 charge=1 mult=2
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 La 57.0000 -0.27629109 0.00000000 0.00000000
2 N 7.0000 2.24979891 0.00000000 0.00000000
Atomic Mass
-----------
La 138.906100
N 14.003070
Effective nuclear repulsion energy (a.u.) 83.5844021198
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=La1N1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
La Def2-TZVP 14 46 6s4p3d1f
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 17
Alpha electrons : 9
Beta electrons : 8
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 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
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
La 1.95 123 11.0 590
N 0.65 49 12.0 434
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: -89.84685615
Renormalizing density from 18.00 to 17
Non-variational initial energy
------------------------------
Total energy = -82.276107
1-e energy = -148.535309
2-e energy = 50.128879
HOMO = -0.629125
LUMO = -0.353214
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-08
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -85.2428525174 1.88D+00 3.70D-01 1.6
Setting level-shift to 3.54 to force positive preconditioner
2 -85.7582792363 8.59D-01 2.19D-01 3.0
Setting level-shift to 2.31 to force positive preconditioner
3 -85.8682124287 6.26D-01 1.70D-01 4.6
Setting level-shift to 2.17 to force positive preconditioner
4 -85.8940031905 1.99D-01 4.28D-02 5.7
5 -85.9128491179 7.93D-02 3.06D-02 9.1
ga_iter_lsolve: convergence stagnant ... aborting solve
Disabled NR: increased maxiter to ***
6 -85.9136792632 2.69D-02 6.64D-03 15.4
7 -85.9144523666 3.55D-02 6.89D-03 17.0
8 -85.9151639935 3.18D-02 9.86D-03 18.0
9 -85.9153263900 2.77D-02 7.05D-03 20.7
10 -85.9155481461 1.96D-02 4.08D-03 22.3
11 -85.9156184713 1.04D-02 3.27D-03 24.0
12 -85.9156360579 6.27D-03 1.21D-03 26.6
13 -85.9156470427 1.25D-03 2.46D-04 28.1
14 -85.9156473747 8.46D-04 2.70D-04 29.5
15 -85.9156475203 4.79D-04 1.09D-04 30.9
Total DFT energy = -85.915647520319
One electron energy = -155.339393544325
Coulomb energy = 64.084492552047
Exchange-Corr. energy = -10.791069744148
Nuclear repulsion energy = 16.130323216107
Numeric. integr. density = 17.000008364993
Total iterative time = 30.1s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.416145D+01
MO Center= 2.2D+00, -1.5D-16, -3.5D-16, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.559170 2 N s 48 0.456656 2 N s
56 0.046990 2 N s 52 0.027018 2 N s
Vector 2 Occ=1.000000D+00 E=-1.663314D+00
MO Center= -2.9D-01, 4.0D-15, 5.9D-15, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.059416 1 La s 3 -0.995150 1 La s
1 -0.486688 1 La s 4 -0.352177 1 La s
Vector 3 Occ=1.000000D+00 E=-1.044700D+00
MO Center= -2.9D-01, 8.4D-16, 9.9D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.474276 1 La py 8 0.325439 1 La py
12 -0.187194 1 La pz 14 0.172069 1 La py
9 -0.128448 1 La pz 15 -0.067914 1 La pz
Vector 4 Occ=1.000000D+00 E=-1.032425D+00
MO Center= -2.9D-01, -1.2D-14, -2.8D-14, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.470626 1 La pz 9 0.325771 1 La pz
11 0.185753 1 La py 15 0.183319 1 La pz
8 0.128580 1 La py 14 0.072355 1 La py
Vector 5 Occ=1.000000D+00 E=-1.010439D+00
MO Center= -2.2D-01, -2.2D-15, -8.1D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.501343 1 La px 7 0.343586 1 La px
13 0.179287 1 La px 52 0.063058 2 N s
56 0.055548 2 N s 40 0.032346 1 La fxyy
3 0.031524 1 La s
Vector 6 Occ=1.000000D+00 E=-7.705671D-01
MO Center= 2.1D+00, -2.1D-15, -1.2D-14, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.603236 2 N s 56 0.381561 2 N s
48 -0.196366 2 N s 47 -0.129105 2 N s
10 -0.112977 1 La px 3 -0.093248 1 La s
7 -0.069084 1 La px 2 0.067152 1 La s
25 0.046042 1 La dxx 60 0.044183 2 N s
Vector 7 Occ=1.000000D+00 E=-3.858881D-01
MO Center= 2.0D+00, -2.2D-15, 1.3D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.378356 2 N py 58 0.350579 2 N py
20 0.260880 1 La dxy 50 0.255836 2 N py
26 0.227848 1 La dxy 55 -0.149335 2 N pz
59 -0.138372 2 N pz 21 -0.102968 1 La dxz
51 -0.100977 2 N pz 14 0.093886 1 La py
Vector 8 Occ=1.000000D+00 E=-3.635546D-01
MO Center= 1.7D+00, 1.4D-16, -2.4D-15, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.376838 2 N px 57 0.328463 2 N px
49 0.256293 2 N px 25 -0.240876 1 La dxx
19 -0.239624 1 La dxx 3 0.193557 1 La s
2 -0.137435 1 La s 22 0.126434 1 La dyy
24 0.126303 1 La dzz 52 0.109460 2 N s
Vector 9 Occ=1.000000D+00 E=-3.602302D-01
MO Center= 1.9D+00, 1.6D-15, 2.7D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.365057 2 N pz 59 0.345065 2 N pz
21 0.286723 1 La dxz 27 0.252747 1 La dxz
51 0.249092 2 N pz 54 0.144086 2 N py
58 0.136195 2 N py 20 0.113168 1 La dxy
26 0.099758 1 La dxy 50 0.098315 2 N py
Vector 10 Occ=0.000000D+00 E=-3.025085D-01
MO Center= -3.2D-01, 1.1D-14, -2.4D-15, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.605242 1 La dyz 29 0.493743 1 La dyz
22 -0.370913 1 La dyy 28 -0.365064 1 La dyy
24 0.276251 1 La dzz 3 0.268953 1 La s
5 -0.234973 1 La s 2 -0.190445 1 La s
30 0.162859 1 La dzz 35 0.147116 1 La dyz
Vector 11 Occ=0.000000D+00 E=-3.006800D-01
MO Center= -3.0D-01, 9.2D-15, 1.1D-14, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.711579 1 La dyz 29 0.574309 1 La dyz
22 0.332741 1 La dyy 24 -0.332730 1 La dzz
28 0.268550 1 La dyy 30 -0.268525 1 La dzz
35 0.171282 1 La dyz 34 0.080100 1 La dyy
36 -0.080092 1 La dzz 41 -0.068057 1 La fxyz
Vector 12 Occ=0.000000D+00 E=-2.896191D-01
MO Center= -4.2D-01, 5.8D-14, 1.8D-14, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -0.565938 1 La s 3 0.550582 1 La s
2 -0.402217 1 La s 30 -0.324964 1 La dzz
23 -0.276441 1 La dyz 24 -0.254312 1 La dzz
19 0.219365 1 La dxx 13 0.213279 1 La px
29 -0.211284 1 La dyz 1 0.176224 1 La s
Vector 13 Occ=0.000000D+00 E=-2.732273D-01
MO Center= -2.7D-01, -6.5D-14, 2.8D-14, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.844312 1 La dxy 26 0.696133 1 La dxy
21 -0.333245 1 La dxz 32 0.292124 1 La dxy
27 -0.274759 1 La dxz 14 -0.260240 1 La py
11 0.171063 1 La py 58 -0.164511 2 N py
54 -0.162172 2 N py 33 -0.115299 1 La dxz
Vector 14 Occ=0.000000D+00 E=-2.574074D-01
MO Center= -2.7D-01, 1.2D-15, -1.3D-15, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.811471 1 La dxz 27 0.682056 1 La dxz
33 0.324589 1 La dxz 20 0.320282 1 La dxy
15 -0.308143 1 La pz 26 0.269203 1 La dxy
12 0.201888 1 La pz 59 -0.175331 2 N pz
55 -0.168603 2 N pz 32 0.128113 1 La dxy
Vector 15 Occ=0.000000D+00 E=-2.264601D-01
MO Center= -1.1D+00, 3.5D-14, 7.9D-15, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.604792 1 La s 13 -0.424937 1 La px
10 0.407907 1 La px 60 -0.364832 2 N s
31 0.353933 1 La dxx 19 0.344539 1 La dxx
25 0.291630 1 La dxx 57 0.204554 2 N px
4 -0.199763 1 La s 16 -0.195079 1 La px
Vector 16 Occ=0.000000D+00 E=-1.765168D-01
MO Center= -2.4D-01, -8.6D-15, 1.8D-14, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.034960 1 La py 17 0.815364 1 La py
11 -0.664920 1 La py 15 -0.408478 1 La pz
38 -0.384505 1 La fxxy 18 -0.321814 1 La pz
45 -0.303862 1 La fyzz 43 -0.297484 1 La fyyy
12 0.262432 1 La pz 20 0.194040 1 La dxy
Vector 17 Occ=0.000000D+00 E=-1.694405D-01
MO Center= -2.1D-01, -4.0D-15, -1.3D-14, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.940879 1 La pz 18 0.830165 1 La pz
12 -0.620252 1 La pz 14 0.371359 1 La py
39 -0.362817 1 La fxxz 17 0.327654 1 La py
46 -0.269801 1 La fzzz 44 -0.263030 1 La fyyz
11 -0.244808 1 La py 21 0.224024 1 La dxz
Vector 18 Occ=0.000000D+00 E=-1.215802D-01
MO Center= 9.6D-01, 1.4D-14, -2.1D-14, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.506682 1 La px 60 -1.031267 2 N s
6 0.693608 1 La s 5 0.654237 1 La s
13 0.498338 1 La px 31 0.362378 1 La dxx
10 -0.307307 1 La px 19 0.275118 1 La dxx
4 -0.273025 1 La s 37 -0.271120 1 La fxxx
Vector 19 Occ=0.000000D+00 E=-8.241141D-02
MO Center= -1.4D+00, 3.6D-14, 4.2D-15, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.073582 1 La s 31 -1.666166 1 La dxx
4 -1.391314 1 La s 36 -1.186213 1 La dzz
34 -1.149875 1 La dyy 60 0.939308 2 N s
25 -0.861038 1 La dxx 28 -0.812903 1 La dyy
30 -0.798244 1 La dzz 16 -0.749711 1 La px
Vector 20 Occ=0.000000D+00 E=-3.646611D-02
MO Center= -2.7D-01, 4.5D-13, 1.1D-12, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.447680 1 La dyz 34 0.735525 1 La dyy
36 -0.723255 1 La dzz 29 -0.535852 1 La dyz
23 -0.382797 1 La dyz 30 0.272147 1 La dzz
28 -0.267821 1 La dyy 22 -0.193268 1 La dyy
24 0.192468 1 La dzz
Vector 21 Occ=0.000000D+00 E=-3.643032D-02
MO Center= -2.7D-01, -1.8D-13, 1.0D-13, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.454826 1 La dyz 34 -0.885764 1 La dyy
36 0.557339 1 La dzz 29 -0.538757 1 La dyz
23 -0.384500 1 La dyz 30 -0.325061 1 La dzz
5 0.275222 1 La s 6 0.262074 1 La s
28 0.209362 1 La dyy 22 0.201420 1 La dyy
Vector 22 Occ=0.000000D+00 E=-3.624331D-02
MO Center= -2.2D-01, -2.8D-13, -1.2D-12, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.009602 1 La dxy 33 -0.793191 1 La dxz
26 -0.741748 1 La dxy 20 -0.452319 1 La dxy
27 0.292768 1 La dxz 21 0.178530 1 La dxz
58 -0.144039 2 N py 17 0.103826 1 La py
14 -0.079219 1 La py 54 -0.059153 2 N py
Vector 23 Occ=0.000000D+00 E=-3.021688D-02
MO Center= -2.4D-01, -1.1D-14, -5.0D-14, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.037064 1 La dxz 32 0.804029 1 La dxy
27 -0.773581 1 La dxz 21 -0.452309 1 La dxz
26 -0.305332 1 La dxy 20 -0.178527 1 La dxy
59 -0.144864 2 N pz 18 0.113684 1 La pz
55 -0.057411 2 N pz 58 -0.057178 2 N py
Vector 24 Occ=0.000000D+00 E=-2.240247D-02
MO Center= -2.4D-01, 9.2D-15, 3.6D-14, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.120901 1 La s 60 -1.456784 2 N s
31 1.417365 1 La dxx 36 -1.124976 1 La dzz
34 -1.018979 1 La dyy 13 1.013481 1 La px
16 0.956283 1 La px 25 -0.862374 1 La dxx
6 0.722813 1 La s 4 -0.675727 1 La s
Vector 25 Occ=0.000000D+00 E= 1.821714D-02
MO Center= 1.9D+00, -3.8D-15, 7.1D-15, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 7.397806 1 La s 4 -3.033176 1 La s
6 2.687958 1 La s 31 -2.258648 1 La dxx
36 -1.845435 1 La dzz 34 -1.830343 1 La dyy
61 1.638706 2 N px 28 -1.548707 1 La dyy
30 -1.543436 1 La dzz 25 -1.402114 1 La dxx
Vector 26 Occ=0.000000D+00 E= 3.899891D-02
MO Center= 2.0D+00, 4.2D-14, -1.7D-14, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -1.800484 2 N py 32 1.767580 1 La dxy
14 1.553628 1 La py 38 -0.720911 1 La fxxy
63 0.710637 2 N pz 33 -0.697650 1 La dxz
11 -0.686585 1 La py 15 -0.613193 1 La pz
17 0.585268 1 La py 45 -0.448275 1 La fyzz
Vector 27 Occ=0.000000D+00 E= 4.478135D-02
MO Center= 2.0D+00, 4.8D-14, 1.2D-13, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 -1.812737 2 N pz 33 1.752428 1 La dxz
15 1.527009 1 La pz 62 -0.715471 2 N py
32 0.691668 1 La dxy 39 -0.690569 1 La fxxz
12 -0.674922 1 La pz 14 0.602715 1 La py
18 0.592791 1 La pz 46 -0.443099 1 La fzzz
Vector 28 Occ=0.000000D+00 E= 4.687646D-02
MO Center= -6.6D-01, -2.3D-13, 3.1D-13, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.942113 1 La s 4 -5.819793 1 La s
6 5.838620 1 La s 31 -5.413776 1 La dxx
60 4.528079 2 N s 34 -3.955245 1 La dyy
36 -3.972244 1 La dzz 28 -2.638652 1 La dyy
30 -2.636579 1 La dzz 25 -2.496298 1 La dxx
Vector 29 Occ=0.000000D+00 E= 4.982521D-02
MO Center= 1.4D+00, -6.8D-14, -1.1D-13, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 6.229120 1 La s 60 -5.741891 2 N s
6 3.759011 1 La s 16 3.001800 1 La px
4 -2.610653 1 La s 56 2.480296 2 N s
36 -2.185287 1 La dzz 34 -2.173888 1 La dyy
25 -1.357437 1 La dxx 28 -1.214760 1 La dyy
Vector 30 Occ=0.000000D+00 E= 5.867741D-02
MO Center= -2.7D-01, 2.3D-13, -8.6D-14, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.388774 1 La py 11 -2.812636 1 La py
15 -2.521604 1 La pz 45 -2.083698 1 La fyzz
43 -2.065943 1 La fyyy 38 -2.041871 1 La fxxy
17 -1.265543 1 La py 12 1.110128 1 La pz
46 0.826548 1 La fzzz 39 0.805912 1 La fxxz
Vector 31 Occ=0.000000D+00 E= 6.494130D-02
MO Center= -2.7D-01, -7.6D-14, -1.8D-13, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.449265 1 La pz 12 -2.838338 1 La pz
14 2.545493 1 La py 46 -2.097088 1 La fzzz
39 -2.081691 1 La fxxz 44 -2.077183 1 La fyyz
18 -1.255377 1 La pz 11 -1.120277 1 La py
45 -0.857117 1 La fyzz 38 -0.821633 1 La fxxy
Vector 32 Occ=0.000000D+00 E= 1.943020D-01
MO Center= 7.6D-01, 2.8D-15, -5.7D-15, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 9.945478 1 La px 60 -5.946143 2 N s
5 5.061957 1 La s 10 -4.081002 1 La px
37 -3.392720 1 La fxxx 42 -2.861752 1 La fxzz
40 -2.629209 1 La fxyy 61 2.528908 2 N px
16 1.767241 1 La px 56 1.629715 2 N s
Vector 33 Occ=0.000000D+00 E= 2.288679D-01
MO Center= -2.8D-01, -3.8D-15, -5.0D-15, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.185091 1 La fyyz 45 0.917307 1 La fyzz
46 -0.692182 1 La fzzz 43 -0.392640 1 La fyyy
14 0.148433 1 La py 15 -0.061945 1 La pz
11 -0.059814 1 La py
Vector 34 Occ=0.000000D+00 E= 2.288729D-01
MO Center= -2.8D-01, -5.3D-15, -5.7D-15, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.131169 1 La fyzz 44 -1.048379 1 La fyyz
43 -0.746321 1 La fyyy 46 0.261663 1 La fzzz
15 0.161855 1 La pz 14 0.066227 1 La py
12 -0.065402 1 La pz 39 -0.040995 1 La fxxz
11 -0.026767 1 La py
Vector 35 Occ=0.000000D+00 E= 2.421231D-01
MO Center= -2.4D-01, -1.5D-15, -4.7D-15, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.814719 1 La fxyz 40 1.310429 1 La fxyy
42 -1.311718 1 La fxzz 74 0.083005 2 N dyz
23 0.054197 1 La dyz 73 0.038646 2 N dyy
75 -0.038680 2 N dzz 29 -0.028134 1 La dyz
22 0.025236 1 La dyy 24 -0.025271 1 La dzz
Vector 36 Occ=0.000000D+00 E= 2.429692D-01
MO Center= -2.3D-01, -2.5D-15, -3.4D-15, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.611309 1 La fxyz 40 -1.744804 1 La fxyy
42 1.058366 1 La fxzz 13 1.030347 1 La px
5 0.720836 1 La s 60 -0.470483 2 N s
10 -0.420898 1 La px 37 -0.335943 1 La fxxx
4 -0.228695 1 La s 61 0.184792 2 N px
Vector 37 Occ=0.000000D+00 E= 2.565690D-01
MO Center= 3.8D-02, 1.9D-15, -1.1D-15, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.180993 1 La fxxy 39 -0.860820 1 La fxxz
45 -0.558598 1 La fyzz 43 -0.535769 1 La fyyy
32 0.525244 1 La dxy 62 -0.454992 2 N py
17 0.238238 1 La py 46 0.225947 1 La fzzz
33 -0.207306 1 La dxz 71 -0.192982 2 N dxy
Vector 38 Occ=0.000000D+00 E= 2.717263D-01
MO Center= 2.4D-02, 3.1D-16, 7.3D-16, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.162230 1 La fxxz 38 0.853405 1 La fxxy
46 -0.572978 1 La fzzz 44 -0.559712 1 La fyyz
33 0.519656 1 La dxz 63 -0.434374 2 N pz
45 -0.245399 1 La fyzz 18 0.223834 1 La pz
43 -0.217994 1 La fyyy 32 0.205104 1 La dxy
Vector 39 Occ=0.000000D+00 E= 2.917893D-01
MO Center= -3.0D-01, -2.9D-14, 4.7D-14, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 34.354135 1 La s 4 -16.424747 1 La s
25 -8.718913 1 La dxx 28 -8.754256 1 La dyy
30 -8.760277 1 La dzz 31 -7.221107 1 La dxx
34 -6.883797 1 La dyy 36 -6.875363 1 La dzz
6 6.126649 1 La s 3 2.775430 1 La s
Vector 40 Occ=0.000000D+00 E= 3.499169D-01
MO Center= -4.9D-01, 6.9D-16, 1.5D-15, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.130986 1 La s 60 -2.601387 2 N s
13 1.938472 1 La px 42 -1.827991 1 La fxzz
40 -1.745379 1 La fxyy 25 -1.733493 1 La dxx
4 -1.285940 1 La s 16 1.152047 1 La px
56 1.107616 2 N s 34 -1.011869 1 La dyy
Vector 41 Occ=0.000000D+00 E= 4.184986D-01
MO Center= -2.6D-01, -4.6D-15, -6.2D-15, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.243129 1 La dyz 23 -1.612430 1 La dyz
28 1.082465 1 La dyy 30 -1.080171 1 La dzz
35 -1.070786 1 La dyz 22 -0.777313 1 La dyy
24 0.777243 1 La dzz 34 -0.515350 1 La dyy
36 0.517013 1 La dzz 41 0.041971 1 La fxyz
Vector 42 Occ=0.000000D+00 E= 4.187522D-01
MO Center= -2.6D-01, -6.5D-15, -7.3D-15, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.162194 1 La dyz 23 -1.554291 1 La dyz
28 -1.196076 1 La dyy 30 1.046583 1 La dzz
35 -1.031972 1 La dyz 22 0.808379 1 La dyy
24 -0.803741 1 La dzz 36 -0.589458 1 La dzz
34 0.480919 1 La dyy 5 0.294902 1 La s
Vector 43 Occ=0.000000D+00 E= 4.288452D-01
MO Center= -2.7D-01, -1.6D-15, -1.3D-15, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.815241 1 La dxy 20 -2.050680 1 La dxy
32 -1.563015 1 La dxy 27 -1.111128 1 La dxz
21 0.809369 1 La dxz 33 0.616896 1 La dxz
38 -0.197599 1 La fxxy 62 0.197526 2 N py
54 -0.158822 2 N py 58 0.113558 2 N py
Vector 44 Occ=0.000000D+00 E= 4.405096D-01
MO Center= -2.6D-01, -4.5D-15, -1.3D-14, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.817811 1 La dxz 21 -2.062446 1 La dxz
33 -1.551526 1 La dxz 26 1.112143 1 La dxy
20 -0.814013 1 La dxy 32 -0.612362 1 La dxy
63 0.201936 2 N pz 39 -0.166468 1 La fxxz
55 -0.154784 2 N pz 18 -0.114721 1 La pz
Vector 45 Occ=0.000000D+00 E= 5.124557D-01
MO Center= 9.8D-01, 8.8D-15, -1.7D-15, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 5.096149 2 N s 5 4.004324 1 La s
60 -3.962720 2 N s 13 2.516470 1 La px
52 -2.080769 2 N s 4 -1.339527 1 La s
30 -1.305971 1 La dzz 28 -1.287094 1 La dyy
16 1.206613 1 La px 10 -1.121008 1 La px
Vector 46 Occ=0.000000D+00 E= 6.204103D-01
MO Center= 1.4D+00, -3.6D-15, -5.8D-14, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 8.558174 2 N s 60 -5.197525 2 N s
52 -2.864650 2 N s 13 -2.804476 1 La px
31 2.175791 1 La dxx 16 1.800314 1 La px
42 1.793851 1 La fxzz 40 1.782733 1 La fxyy
5 -1.756048 1 La s 75 -1.489030 2 N dzz
Vector 47 Occ=0.000000D+00 E= 6.552656D-01
MO Center= 2.3D+00, -1.3D-14, 2.5D-15, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.674053 2 N py 62 -1.142811 2 N py
26 -0.943576 1 La dxy 32 0.845712 1 La dxy
54 -0.778012 2 N py 59 -0.660737 2 N pz
38 -0.594759 1 La fxxy 20 0.449793 1 La dxy
63 0.451060 2 N pz 27 0.372424 1 La dxz
Vector 48 Occ=0.000000D+00 E= 6.716369D-01
MO Center= 2.3D+00, 2.6D-14, 5.8D-14, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.669547 2 N pz 63 -1.130480 2 N pz
27 -0.915087 1 La dxz 33 0.825473 1 La dxz
55 -0.784063 2 N pz 58 0.658959 2 N py
39 -0.592341 1 La fxxz 62 -0.446193 2 N py
21 0.432393 1 La dxz 26 -0.361178 1 La dxy
Vector 49 Occ=0.000000D+00 E= 7.135103D-01
MO Center= 2.2D+00, 2.0D-14, 3.3D-14, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 4.744967 2 N s 13 -3.698236 1 La px
57 -2.424725 2 N px 60 -2.340686 2 N s
4 2.190000 1 La s 42 1.951527 1 La fxzz
40 1.925278 1 La fxyy 5 -1.853583 1 La s
52 -1.556776 2 N s 10 1.428480 1 La px
Vector 50 Occ=0.000000D+00 E= 7.681386D-01
MO Center= -2.7D-01, 7.4D-14, -2.7D-14, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.394742 1 La py 43 -5.908203 1 La fyyy
45 -5.914168 1 La fyzz 38 -5.822252 1 La fxxy
15 -4.891779 1 La pz 11 -4.375910 1 La py
46 2.335529 1 La fzzz 44 2.322825 1 La fyyz
39 2.297843 1 La fxxz 12 1.727022 1 La pz
Vector 51 Occ=0.000000D+00 E= 7.776037D-01
MO Center= -2.7D-01, -2.4D-14, -6.2D-14, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 12.376202 1 La pz 44 -5.898257 1 La fyyz
46 -5.904533 1 La fzzz 39 -5.819812 1 La fxxz
14 4.884460 1 La py 12 -4.367815 1 La pz
45 -2.339522 1 La fyzz 43 -2.326421 1 La fyyy
38 -2.296879 1 La fxxy 11 -1.723826 1 La py
Vector 52 Occ=0.000000D+00 E= 8.389464D-01
MO Center= 2.1D+00, 9.0D-16, 3.3D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 4.168407 1 La px 40 -2.084960 1 La fxyy
42 -1.733806 1 La fxzz 37 -1.629446 1 La fxxx
10 -1.535578 1 La px 74 -1.152174 2 N dyz
73 0.681206 2 N dyy 75 -0.550653 2 N dzz
60 -0.543560 2 N s 25 0.351254 1 La dxx
Vector 53 Occ=0.000000D+00 E= 8.391178D-01
MO Center= 2.2D+00, -2.1D-15, 2.9D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.260030 2 N dyz 73 0.589263 2 N dyy
75 -0.589245 2 N dzz 41 -0.363167 1 La fxyz
40 -0.170082 1 La fxyy 42 0.169591 1 La fxzz
29 -0.123677 1 La dyz 23 0.083110 1 La dyz
28 -0.057840 1 La dyy 30 0.057835 1 La dzz
Vector 54 Occ=0.000000D+00 E= 8.560505D-01
MO Center= 1.7D-01, -4.7D-15, 1.1D-15, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 18.751886 1 La px 42 -8.561422 1 La fxzz
40 -8.470225 1 La fxyy 37 -7.644057 1 La fxxx
10 -6.870890 1 La px 60 -3.544803 2 N s
5 1.503393 1 La s 61 1.441817 2 N px
25 1.073142 1 La dxx 31 1.027861 1 La dxx
Vector 55 Occ=0.000000D+00 E= 9.793705D-01
MO Center= 1.9D+00, -6.9D-16, 8.4D-17, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.692088 2 N dxy 26 0.956279 1 La dxy
14 0.914748 1 La py 72 -0.667854 2 N dxz
38 0.642968 1 La fxxy 43 -0.513930 1 La fyyy
45 -0.513512 1 La fyzz 11 -0.401076 1 La py
20 -0.399250 1 La dxy 27 -0.377437 1 La dxz
Vector 56 Occ=0.000000D+00 E= 9.984360D-01
MO Center= 1.9D+00, 1.6D-15, 3.7D-15, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.692479 2 N dxz 27 0.949720 1 La dxz
15 0.877634 1 La pz 71 0.668008 2 N dxy
39 0.659733 1 La fxxz 44 -0.496588 1 La fyyz
46 -0.496060 1 La fzzz 21 -0.393589 1 La dxz
12 -0.387529 1 La pz 26 0.374847 1 La dxy
Vector 57 Occ=0.000000D+00 E= 1.019987D+00
MO Center= -3.3D-01, -3.0D-14, 5.9D-15, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 25.909074 1 La s 25 -8.185608 1 La dxx
28 -7.662185 1 La dyy 30 -7.670885 1 La dzz
3 -7.224959 1 La s 34 -4.187136 1 La dyy
36 -4.183360 1 La dzz 31 -4.068574 1 La dxx
6 3.018253 1 La s 22 -1.241100 1 La dyy
Vector 58 Occ=0.000000D+00 E= 1.360560D+00
MO Center= 1.5D+00, -2.5D-15, -3.9D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 4.241293 2 N s 57 -2.093847 2 N px
25 -1.704210 1 La dxx 37 -1.567648 1 La fxxx
52 -1.562959 2 N s 4 -1.248142 1 La s
75 -1.234033 2 N dzz 3 1.218181 1 La s
73 -1.220865 2 N dyy 60 -1.017355 2 N s
Vector 59 Occ=0.000000D+00 E= 1.938159D+00
MO Center= 2.3D+00, 3.0D-16, -2.1D-16, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 10.904407 2 N s 60 -4.267980 2 N s
73 -3.247546 2 N dyy 75 -3.252301 2 N dzz
70 -2.996212 2 N dxx 52 -2.424016 2 N s
16 1.270412 1 La px 31 1.029925 1 La dxx
61 0.928014 2 N px 57 -0.619234 2 N px
Vector 60 Occ=0.000000D+00 E= 3.536130D+00
MO Center= 2.3D+00, -4.1D-16, 2.1D-16, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.492399 2 N py 50 -1.204829 2 N py
58 -0.922725 2 N py 55 -0.589041 2 N pz
51 0.475539 2 N pz 62 0.438942 2 N py
59 0.364194 2 N pz 14 0.285106 1 La py
32 -0.227597 1 La dxy 26 0.213301 1 La dxy
Vector 61 Occ=0.000000D+00 E= 3.560409D+00
MO Center= 2.3D+00, 2.2D-16, 4.2D-16, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.491618 2 N pz 51 -1.204940 2 N pz
59 -0.920027 2 N pz 54 0.588733 2 N py
50 -0.475583 2 N py 63 0.437262 2 N pz
58 -0.363129 2 N py 15 0.283534 1 La pz
33 -0.226476 1 La dxz 27 0.211927 1 La dxz
Vector 62 Occ=0.000000D+00 E= 3.634448D+00
MO Center= 2.3D+00, -2.0D-16, 6.2D-16, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.695513 1 La s 53 -1.679980 2 N px
56 -1.629928 2 N s 57 1.338355 2 N px
49 1.293693 2 N px 4 0.975351 1 La s
3 -0.885813 1 La s 13 0.840046 1 La px
28 -0.601821 1 La dyy 30 -0.601947 1 La dzz
Vector 63 Occ=0.000000D+00 E= 4.273776D+00
MO Center= -2.4D-01, -2.4D-15, -7.4D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 37.770755 1 La s 3 -20.841038 1 La s
5 12.822895 1 La s 19 -10.341724 1 La dxx
22 -10.338883 1 La dyy 24 -10.339745 1 La dzz
2 -4.906301 1 La s 25 -4.472851 1 La dxx
28 -4.437572 1 La dyy 30 -4.436714 1 La dzz
Vector 64 Occ=0.000000D+00 E= 4.452808D+00
MO Center= 2.2D+00, 1.3D-16, 4.8D-17, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.330488 2 N dyz 67 -0.734981 2 N dyy
69 0.687942 2 N dzz 74 -0.625306 2 N dyz
4 0.569477 1 La s 73 0.357058 2 N dyy
3 -0.310752 1 La s 75 -0.311690 2 N dzz
24 -0.156738 1 La dzz 5 0.151440 1 La s
Vector 65 Occ=0.000000D+00 E= 4.453146D+00
MO Center= 2.2D+00, 8.7D-17, -7.4D-17, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.424013 2 N dyz 74 -0.669214 2 N dyz
67 0.665754 2 N dyy 69 -0.665754 2 N dzz
73 -0.312871 2 N dyy 75 0.312871 2 N dzz
41 0.081543 1 La fxyz 40 0.038123 1 La fxyy
42 -0.038123 1 La fxzz
Vector 66 Occ=0.000000D+00 E= 4.536552D+00
MO Center= 2.2D+00, 1.1D-15, -4.1D-16, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.829948 2 N dxy 71 -0.958755 2 N dxy
66 -0.722270 2 N dxz 72 0.378415 2 N dxz
14 -0.354616 1 La py 26 -0.252652 1 La dxy
43 0.181221 1 La fyyy 45 0.181208 1 La fyzz
11 0.149001 1 La py 15 0.139965 1 La pz
Vector 67 Occ=0.000000D+00 E= 4.560183D+00
MO Center= 2.2D+00, 9.7D-16, 2.8D-15, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.829967 2 N dxz 72 -0.957495 2 N dxz
65 0.722277 2 N dxy 71 -0.377918 2 N dxy
15 -0.353462 1 La pz 27 -0.252120 1 La dxz
44 0.180667 1 La fyyz 46 0.180650 1 La fzzz
12 0.148540 1 La pz 14 -0.139509 1 La py
Vector 68 Occ=0.000000D+00 E= 4.786776D+00
MO Center= 2.2D+00, 1.3D-15, 1.3D-15, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 5.600565 1 La s 3 -2.984683 1 La s
56 -2.014854 2 N s 13 1.530635 1 La px
22 -1.390556 1 La dyy 24 -1.390099 1 La dzz
19 -1.364299 1 La dxx 64 1.147488 2 N dxx
57 0.918394 2 N px 75 0.820540 2 N dzz
Vector 69 Occ=0.000000D+00 E= 1.235914D+01
MO Center= 2.2D+00, 4.1D-15, 4.0D-15, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 7.084311 2 N s 56 5.398429 2 N s
64 -3.196675 2 N dxx 67 -3.183421 2 N dyy
69 -3.184360 2 N dzz 73 -2.374670 2 N dyy
75 -2.374227 2 N dzz 70 -2.349950 2 N dxx
48 -1.841186 2 N s 60 -1.672692 2 N s
Vector 70 Occ=0.000000D+00 E= 1.322479D+01
MO Center= -2.8D-01, -2.3D-15, 9.0D-16, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.537562 1 La py 38 -2.841827 1 La fxxy
43 -2.844028 1 La fyyy 45 -2.844003 1 La fyzz
8 -2.609252 1 La py 15 -1.790984 1 La pz
11 1.701087 1 La py 39 1.121674 1 La fxxz
44 1.122577 1 La fyyz 46 1.122528 1 La fzzz
Vector 71 Occ=0.000000D+00 E= 1.322889D+01
MO Center= -2.8D-01, -1.9D-15, -4.9D-15, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 4.536048 1 La pz 39 -2.841045 1 La fxxz
44 -2.843298 1 La fyyz 46 -2.843275 1 La fzzz
9 -2.609317 1 La pz 14 1.790386 1 La py
12 1.701580 1 La pz 38 -1.121365 1 La fxxy
43 -1.122261 1 La fyyy 45 -1.122210 1 La fyzz
Vector 72 Occ=0.000000D+00 E= 1.333125D+01
MO Center= -2.6D-01, 1.5D-15, 1.5D-15, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 5.827210 1 La px 37 -3.443088 1 La fxxx
40 -3.418893 1 La fxyy 42 -3.418826 1 La fxzz
7 -2.799681 1 La px 10 1.477629 1 La px
60 -0.746937 2 N s 5 0.722282 1 La s
56 0.703471 2 N s 52 0.454205 2 N s
Vector 73 Occ=0.000000D+00 E= 1.724670D+01
MO Center= -2.8D-01, -4.5D-16, -1.2D-15, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 32.488461 1 La s 3 -14.438164 1 La s
2 -10.992793 1 La s 19 -9.095021 1 La dxx
22 -9.098092 1 La dyy 24 -9.098148 1 La dzz
1 6.821578 1 La s 5 6.233702 1 La s
28 -2.300666 1 La dyy 30 -2.300618 1 La dzz
Vector 74 Occ=0.000000D+00 E= 3.540422D+01
MO Center= -2.8D-01, 3.3D-18, -2.2D-17, r^2= 8.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 14.957056 1 La s 2 -6.700289 1 La s
3 -6.334823 1 La s 1 5.616336 1 La s
19 -4.209798 1 La dxx 22 -4.211023 1 La dyy
24 -4.211030 1 La dzz 5 2.572654 1 La s
28 -0.963236 1 La dyy 30 -0.963229 1 La dzz
Vector 75 Occ=0.000000D+00 E= 4.863654D+01
MO Center= 2.2D+00, 1.3D-16, 1.5D-16, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.001050 2 N s 52 5.223712 2 N s
48 -4.307870 2 N s 47 2.606161 2 N s
64 -2.450295 2 N dxx 67 -2.441092 2 N dyy
69 -2.441069 2 N dzz 73 -2.418337 2 N dyy
75 -2.418327 2 N dzz 70 -2.388115 2 N dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.413564D+01
MO Center= 2.2D+00, 4.7D-19, -1.5D-18, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.559925 2 N s 48 0.457304 2 N s
56 0.040454 2 N s
Vector 2 Occ=1.000000D+00 E=-1.668074D+00
MO Center= -2.9D-01, 4.7D-15, 8.7D-15, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.054694 1 La s 3 -0.988916 1 La s
1 -0.484524 1 La s 4 -0.351933 1 La s
Vector 3 Occ=1.000000D+00 E=-1.047093D+00
MO Center= -2.9D-01, -3.8D-15, 1.4D-17, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.475788 1 La py 8 0.325179 1 La py
12 -0.187793 1 La pz 14 0.167351 1 La py
9 -0.128347 1 La pz 15 -0.066051 1 La pz
Vector 4 Occ=1.000000D+00 E=-1.041006D+00
MO Center= -2.9D-01, -4.8D-15, -1.1D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.473466 1 La pz 9 0.324312 1 La pz
11 0.186875 1 La py 15 0.170521 1 La pz
8 0.128005 1 La py 14 0.067306 1 La py
Vector 5 Occ=1.000000D+00 E=-1.019020D+00
MO Center= -2.5D-01, -2.8D-15, -1.4D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.511697 1 La px 7 0.343832 1 La px
13 0.155473 1 La px 52 0.042967 2 N s
42 0.040431 1 La fxzz 3 0.039456 1 La s
56 0.037145 2 N s 40 0.031738 1 La fxyy
2 -0.027127 1 La s
Vector 6 Occ=1.000000D+00 E=-6.958945D-01
MO Center= 2.1D+00, -2.3D-15, -9.2D-15, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.573370 2 N s 56 0.400440 2 N s
48 -0.190951 2 N s 47 -0.126404 2 N s
3 -0.112750 1 La s 10 -0.104085 1 La px
2 0.076253 1 La s 25 0.063382 1 La dxx
60 0.061147 2 N s 7 -0.059024 1 La px
Vector 7 Occ=1.000000D+00 E=-3.388366D-01
MO Center= 1.3D+00, -9.7D-15, 3.0D-15, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -0.320123 2 N px 25 0.316388 1 La dxx
19 0.309078 1 La dxx 57 -0.273309 2 N px
3 -0.219274 1 La s 49 -0.218483 2 N px
22 -0.211982 1 La dyy 60 -0.154393 2 N s
2 0.142876 1 La s 24 -0.128044 1 La dzz
Vector 8 Occ=1.000000D+00 E=-3.284620D-01
MO Center= 8.1D-01, 5.7D-16, 1.6D-15, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.624078 1 La dxz 27 0.556396 1 La dxz
20 0.246320 1 La dxy 55 0.231567 2 N pz
59 0.227508 2 N pz 26 0.219607 1 La dxy
33 0.175538 1 La dxz 51 0.159912 2 N pz
54 0.091398 2 N py 58 0.089796 2 N py
Vector 9 Occ=0.000000D+00 E=-3.149614D-01
MO Center= 6.8D-01, 4.1D-15, 7.9D-16, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.668895 1 La dxy 26 0.565627 1 La dxy
21 -0.264009 1 La dxz 27 -0.223250 1 La dxz
54 0.212096 2 N py 58 0.212359 2 N py
32 0.190752 1 La dxy 50 0.146333 2 N py
55 -0.083713 2 N pz 59 -0.083817 2 N pz
Vector 10 Occ=0.000000D+00 E=-3.072275D-01
MO Center= -3.0D-01, 9.0D-15, 1.9D-14, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.709000 1 La dyz 29 0.574947 1 La dyz
22 0.333072 1 La dyy 24 -0.333033 1 La dzz
28 0.270202 1 La dyy 30 -0.269962 1 La dzz
35 0.169606 1 La dyz 34 0.079708 1 La dyy
36 -0.079618 1 La dzz 41 -0.072580 1 La fxyz
Vector 11 Occ=0.000000D+00 E=-3.072084D-01
MO Center= -2.7D-01, 1.2D-14, 9.2D-15, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.652088 1 La dyz 29 0.530851 1 La dyz
22 -0.353110 1 La dyy 24 0.340827 1 La dzz
28 -0.325290 1 La dyy 30 0.239631 1 La dzz
35 0.152070 1 La dyz 3 0.130919 1 La s
34 -0.095176 1 La dyy 5 -0.093894 1 La s
Vector 12 Occ=0.000000D+00 E=-2.983232D-01
MO Center= -5.2D-01, 3.6D-14, 6.5D-14, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -0.650491 1 La s 3 0.606371 1 La s
2 -0.439236 1 La s 30 -0.259770 1 La dzz
13 0.241489 1 La px 19 0.225981 1 La dxx
1 0.192291 1 La s 28 -0.171800 1 La dyy
24 -0.162107 1 La dzz 10 -0.142662 1 La px
Vector 13 Occ=0.000000D+00 E=-2.565506D-01
MO Center= 6.3D-01, 6.4D-15, 1.6D-14, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.576324 1 La dxz 15 -0.487785 1 La pz
27 0.483513 1 La dxz 12 0.314950 1 La pz
59 -0.299639 2 N pz 55 -0.276946 2 N pz
33 0.265025 1 La dxz 20 0.227475 1 La dxy
14 -0.192531 1 La py 51 -0.192667 2 N pz
Vector 14 Occ=0.000000D+00 E=-2.429960D-01
MO Center= 7.0D-01, 6.5D-15, -4.2D-15, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.542553 1 La py 20 -0.543659 1 La dxy
26 -0.435060 1 La dxy 11 -0.347505 1 La py
58 0.305569 2 N py 54 0.275494 2 N py
32 -0.259249 1 La dxy 15 -0.214143 1 La pz
21 0.214585 1 La dxz 17 0.199909 1 La py
Vector 15 Occ=0.000000D+00 E=-2.310519D-01
MO Center= -7.1D-01, -2.0D-14, -7.3D-15, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.540019 1 La s 13 -0.452617 1 La px
10 0.439986 1 La px 31 0.373766 1 La dxx
60 -0.375513 2 N s 19 0.282234 1 La dxx
57 0.243449 2 N px 25 0.234501 1 La dxx
53 0.225515 2 N px 61 0.214154 2 N px
Vector 16 Occ=0.000000D+00 E=-1.750832D-01
MO Center= -1.6D-01, -3.3D-15, -1.1D-14, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.911962 1 La pz 18 0.811334 1 La pz
12 -0.593455 1 La pz 39 -0.371964 1 La fxxz
14 0.360201 1 La py 17 0.320451 1 La py
21 0.288759 1 La dxz 46 -0.260873 1 La fzzz
44 -0.258938 1 La fyyz 11 -0.234396 1 La py
Vector 17 Occ=0.000000D+00 E=-1.705909D-01
MO Center= -7.9D-02, -1.9D-14, -3.0D-15, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.952550 1 La py 17 0.802182 1 La py
11 -0.607192 1 La py 38 -0.419516 1 La fxxy
15 -0.376221 1 La pz 18 -0.316837 1 La pz
20 0.308603 1 La dxy 45 -0.264891 1 La fyzz
43 -0.261999 1 La fyyy 12 0.239821 1 La pz
Vector 18 Occ=0.000000D+00 E=-1.165039D-01
MO Center= 7.2D-01, 3.6D-14, 2.3D-14, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.631199 1 La px 60 -1.300399 2 N s
5 0.901592 1 La s 13 0.516562 1 La px
6 0.453745 1 La s 31 0.425719 1 La dxx
61 0.350603 2 N px 37 -0.298952 1 La fxxx
19 0.288706 1 La dxx 10 -0.282005 1 La px
Vector 19 Occ=0.000000D+00 E=-8.775969D-02
MO Center= -1.3D+00, 6.4D-15, 7.6D-15, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.929349 1 La s 31 -1.577737 1 La dxx
4 -1.266517 1 La s 34 -1.087013 1 La dyy
36 -1.021164 1 La dzz 60 1.007293 2 N s
25 -0.762254 1 La dxx 30 -0.761748 1 La dzz
28 -0.733455 1 La dyy 16 -0.708002 1 La px
Vector 20 Occ=0.000000D+00 E=-4.168326D-02
MO Center= -2.8D-01, -2.0D-13, 9.6D-14, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.501875 1 La dyz 34 0.700645 1 La dyy
36 -0.699771 1 La dzz 29 -0.552797 1 La dyz
23 -0.399593 1 La dyz 28 -0.257425 1 La dyy
30 0.258008 1 La dzz 22 -0.186322 1 La dyy
24 0.186301 1 La dzz
Vector 21 Occ=0.000000D+00 E=-4.066535D-02
MO Center= -4.1D-01, 3.0D-13, 1.5D-13, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.203287 1 La dxz 32 0.869683 1 La dxy
27 -0.766523 1 La dxz 21 -0.438791 1 La dxz
26 -0.302563 1 La dxy 15 0.274177 1 La pz
63 -0.225325 2 N pz 18 0.200145 1 La pz
20 -0.173201 1 La dxy 39 -0.173587 1 La fxxz
Vector 22 Occ=0.000000D+00 E=-4.017710D-02
MO Center= -2.8D-01, -1.0D-13, -2.8D-13, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.395698 1 La dyz 36 0.871277 1 La dzz
34 -0.625526 1 La dyy 29 -0.510674 1 La dyz
28 0.376043 1 La dyy 23 -0.372314 1 La dyz
6 -0.332178 1 La s 31 0.295711 1 La dxx
5 -0.247679 1 La s 4 0.210606 1 La s
Vector 23 Occ=0.000000D+00 E=-3.230958D-02
MO Center= -4.7D-01, -3.5D-15, -3.0D-14, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.217253 1 La dxy 33 -0.875199 1 La dxz
26 -0.758151 1 La dxy 20 -0.440904 1 La dxy
14 0.360321 1 La py 27 0.299259 1 La dxz
62 -0.245592 2 N py 38 -0.213358 1 La fxxy
11 -0.189010 1 La py 17 0.188994 1 La py
Vector 24 Occ=0.000000D+00 E=-2.602041D-02
MO Center= -4.8D-01, 8.0D-15, 3.9D-14, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -1.919901 2 N s 5 1.908726 1 La s
31 1.662608 1 La dxx 13 1.365013 1 La px
16 1.205244 1 La px 36 -1.102056 1 La dzz
34 -1.025869 1 La dyy 6 0.823681 1 La s
25 -0.795015 1 La dxx 4 -0.593275 1 La s
Vector 25 Occ=0.000000D+00 E= 1.928129D-02
MO Center= 1.8D+00, 7.2D-15, -6.2D-16, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.817577 1 La s 4 -3.866328 1 La s
6 3.719510 1 La s 31 -2.689823 1 La dxx
34 -2.519055 1 La dyy 36 -2.484160 1 La dzz
30 -1.934606 1 La dzz 28 -1.923342 1 La dyy
25 -1.870055 1 La dxx 61 1.501847 2 N px
Vector 26 Occ=0.000000D+00 E= 4.582586D-02
MO Center= -4.7D-01, 1.3D-13, 3.2D-13, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.642259 1 La s 6 6.075935 1 La s
4 -5.626845 1 La s 31 -4.994385 1 La dxx
34 -4.008336 1 La dyy 36 -3.978499 1 La dzz
60 3.491883 2 N s 28 -2.527934 1 La dyy
30 -2.535052 1 La dzz 25 -2.410085 1 La dxx
Vector 27 Occ=0.000000D+00 E= 5.130418D-02
MO Center= 1.3D+00, -9.6D-14, -2.4D-13, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 4.636829 1 La pz 12 -2.041103 1 La pz
14 1.832177 1 La py 39 -1.628599 1 La fxxz
44 -1.462448 1 La fyyz 46 -1.469592 1 La fzzz
63 -1.295963 2 N pz 33 1.089704 1 La dxz
11 -0.806509 1 La py 38 -0.643505 1 La fxxy
Vector 28 Occ=0.000000D+00 E= 5.434085D-02
MO Center= 8.9D-01, 1.0D-12, -4.0D-13, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.290143 1 La py 11 -2.326821 1 La py
15 -2.087830 1 La pz 38 -1.857346 1 La fxxy
45 -1.677863 1 La fyzz 43 -1.667997 1 La fyyy
62 -1.041512 2 N py 12 0.918317 1 La pz
32 0.832855 1 La dxy 39 0.733125 1 La fxxz
Vector 29 Occ=0.000000D+00 E= 5.462254D-02
MO Center= 1.7D+00, -1.1D-12, 4.1D-13, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 6.133111 2 N s 5 -3.358911 1 La s
16 -3.174166 1 La px 56 -2.863793 2 N s
6 -2.275811 1 La s 13 1.607671 1 La px
31 -1.162411 1 La dxx 34 1.090929 1 La dyy
36 1.094500 1 La dzz 4 1.080063 1 La s
Vector 30 Occ=0.000000D+00 E= 5.830354D-02
MO Center= 7.4D-01, -4.8D-14, -1.2D-13, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 4.704323 1 La pz 12 -2.071484 1 La pz
14 1.856239 1 La py 44 -1.567083 1 La fyyz
46 -1.563300 1 La fzzz 18 -1.368219 1 La pz
39 -1.361623 1 La fxxz 63 1.353643 2 N pz
33 -1.139652 1 La dxz 11 -0.817367 1 La py
Vector 31 Occ=0.000000D+00 E= 6.415092D-02
MO Center= 1.2D+00, 3.7D-15, 1.2D-14, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.879033 1 La py 11 -1.708810 1 La py
62 1.559798 2 N py 15 -1.532853 1 La pz
17 -1.326082 1 La py 32 -1.313975 1 La dxy
43 -1.285582 1 La fyyy 45 -1.281820 1 La fyzz
38 -1.135157 1 La fxxy 12 0.675262 1 La pz
Vector 32 Occ=0.000000D+00 E= 1.959708D-01
MO Center= 8.7D-01, 5.4D-15, 1.2D-15, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 9.613302 1 La px 5 6.845048 1 La s
60 -6.210856 2 N s 10 -3.931822 1 La px
37 -3.288472 1 La fxxx 40 -2.785777 1 La fxyy
61 2.595345 2 N px 42 -2.442190 1 La fxzz
56 1.922400 2 N s 16 1.878883 1 La px
Vector 33 Occ=0.000000D+00 E= 2.216768D-01
MO Center= -2.7D-01, -1.6D-15, -9.6D-15, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.175332 1 La fyyz 45 0.875461 1 La fyzz
46 -0.667372 1 La fzzz 43 -0.433809 1 La fyyy
38 0.286648 1 La fxxy 39 -0.117643 1 La fxxz
32 0.095622 1 La dxy 14 0.073635 1 La py
62 -0.071599 2 N py 33 -0.039107 1 La dxz
Vector 34 Occ=0.000000D+00 E= 2.217965D-01
MO Center= -2.7D-01, -3.5D-15, -9.2D-15, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.095611 1 La fyzz 44 -1.062835 1 La fyyz
43 -0.743401 1 La fyyy 39 0.335731 1 La fxxz
46 0.244553 1 La fzzz 38 0.136305 1 La fxxy
33 0.099345 1 La dxz 63 -0.076800 2 N pz
18 0.042315 1 La pz 32 0.040438 1 La dxy
Vector 35 Occ=0.000000D+00 E= 2.296128D-01
MO Center= -2.4D-01, -3.1D-15, -6.5D-15, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.815277 1 La fxyz 40 1.314703 1 La fxyy
42 -1.314185 1 La fxzz 74 0.068511 2 N dyz
23 0.060307 1 La dyz 29 -0.036168 1 La dyz
73 0.032001 2 N dyy 75 -0.031974 2 N dzz
22 0.028165 1 La dyy 24 -0.028149 1 La dzz
Vector 36 Occ=0.000000D+00 E= 2.313079D-01
MO Center= -2.3D-01, -1.4D-15, -4.0D-15, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.608325 1 La fxyz 42 1.764854 1 La fxzz
13 -1.309952 1 La px 40 -1.028470 1 La fxyy
5 -0.708427 1 La s 60 0.633418 2 N s
10 0.537629 1 La px 37 0.464625 1 La fxxx
61 -0.273741 2 N px 16 -0.172065 1 La px
Vector 37 Occ=0.000000D+00 E= 2.554357D-01
MO Center= -9.2D-03, -1.7D-15, -5.6D-15, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.290324 1 La fxxz 38 0.904195 1 La fxxy
33 0.567504 1 La dxz 45 -0.498101 1 La fyzz
46 -0.489685 1 La fzzz 63 -0.434552 2 N pz
44 -0.283837 1 La fyyz 15 -0.275439 1 La pz
18 0.257876 1 La pz 32 0.224053 1 La dxy
Vector 38 Occ=0.000000D+00 E= 2.629820D-01
MO Center= -1.4D-02, -4.2D-16, -7.2D-16, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.143647 1 La fxxy 39 -0.846281 1 La fxxz
45 -0.736944 1 La fyzz 32 0.565643 1 La dxy
43 -0.543600 1 La fyyy 62 -0.415808 2 N py
46 0.335708 1 La fzzz 33 -0.223301 1 La dxz
17 0.216004 1 La py 63 0.164152 2 N pz
Vector 39 Occ=0.000000D+00 E= 2.884651D-01
MO Center= -3.0D-01, -6.4D-16, -1.2D-14, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 34.245020 1 La s 4 -16.503349 1 La s
25 -8.744416 1 La dxx 28 -8.766073 1 La dyy
30 -8.750629 1 La dzz 31 -7.307737 1 La dxx
34 -6.918517 1 La dyy 36 -6.928352 1 La dzz
6 6.201947 1 La s 3 2.804319 1 La s
Vector 40 Occ=0.000000D+00 E= 3.401108D-01
MO Center= -4.7D-01, 5.0D-16, -2.4D-15, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.319864 1 La s 60 -2.578611 2 N s
13 2.027170 1 La px 40 -1.814006 1 La fxyy
42 -1.814852 1 La fxzz 25 -1.537076 1 La dxx
16 1.148702 1 La px 31 1.023776 1 La dxx
56 1.021080 2 N s 4 -0.902696 1 La s
Vector 41 Occ=0.000000D+00 E= 4.139120D-01
MO Center= -2.6D-01, -3.5D-15, -9.3D-15, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.064832 1 La dyz 23 -1.483839 1 La dyz
28 1.167005 1 La dyy 30 -1.168322 1 La dzz
35 -0.986727 1 La dyz 22 -0.840483 1 La dyy
24 0.837680 1 La dzz 34 -0.560551 1 La dyy
36 0.555723 1 La dzz 41 0.051167 1 La fxyz
Vector 42 Occ=0.000000D+00 E= 4.139687D-01
MO Center= -2.6D-01, -3.3D-15, -1.0D-14, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.333885 1 La dyz 23 -1.676950 1 La dyz
35 -1.116710 1 La dyz 30 1.040048 1 La dzz
28 -1.022932 1 La dyy 22 0.755880 1 La dyy
24 -0.726366 1 La dzz 34 0.520260 1 La dyy
36 -0.467080 1 La dzz 13 0.241950 1 La px
Vector 43 Occ=0.000000D+00 E= 4.269533D-01
MO Center= -2.6D-01, -7.8D-15, -1.7D-14, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.861532 1 La dxz 21 -2.080745 1 La dxz
33 -1.582165 1 La dxz 26 1.129615 1 La dxy
20 -0.821392 1 La dxy 32 -0.624573 1 La dxy
63 0.245746 2 N pz 18 -0.136140 1 La pz
55 -0.133129 2 N pz 62 0.097011 2 N py
Vector 44 Occ=0.000000D+00 E= 4.348087D-01
MO Center= -2.6D-01, -9.2D-15, 5.0D-15, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.875901 1 La dxy 20 -2.074668 1 La dxy
32 -1.591695 1 La dxy 27 -1.135284 1 La dxz
21 0.818992 1 La dxz 33 0.628334 1 La dxz
62 0.256109 2 N py 17 -0.138040 1 La py
54 -0.128443 2 N py 63 -0.101100 2 N pz
Vector 45 Occ=0.000000D+00 E= 5.233460D-01
MO Center= 7.6D-01, -7.1D-16, -2.0D-16, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.056237 1 La s 56 3.956303 2 N s
60 -3.197837 2 N s 13 2.744518 1 La px
52 -1.709399 2 N s 30 -1.467339 1 La dzz
4 -1.447034 1 La s 28 -1.396754 1 La dyy
42 -1.268280 1 La fxzz 40 -1.248020 1 La fxyy
Vector 46 Occ=0.000000D+00 E= 6.366180D-01
MO Center= 1.7D+00, -8.5D-15, -3.2D-14, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 9.155266 2 N s 60 -5.426503 2 N s
52 -3.110644 2 N s 13 -3.010290 1 La px
31 2.060265 1 La dxx 16 1.865164 1 La px
40 1.862830 1 La fxyy 42 1.862605 1 La fxzz
73 -1.624131 2 N dyy 75 -1.616085 2 N dzz
Vector 47 Occ=0.000000D+00 E= 7.080121D-01
MO Center= 2.3D+00, 2.0D-14, 5.1D-14, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.650920 2 N pz 63 -1.090623 2 N pz
39 -0.878602 1 La fxxz 27 -0.804260 1 La dxz
55 -0.807341 2 N pz 15 0.763504 1 La pz
33 0.755343 1 La dxz 58 0.651621 2 N py
62 -0.430470 2 N py 21 0.354347 1 La dxz
Vector 48 Occ=0.000000D+00 E= 7.207353D-01
MO Center= 2.3D+00, 8.0D-16, -3.4D-16, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.643036 2 N py 62 -1.082484 2 N py
38 -0.921907 1 La fxxy 14 0.885476 1 La py
54 -0.813127 2 N py 26 -0.771952 1 La dxy
32 0.737122 1 La dxy 59 -0.648505 2 N pz
63 0.427256 2 N pz 43 -0.392111 1 La fyyy
Vector 49 Occ=0.000000D+00 E= 7.398743D-01
MO Center= 2.2D+00, 7.0D-14, 1.0D-13, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 4.912215 1 La px 56 -4.808523 2 N s
40 -2.478622 1 La fxyy 42 -2.465796 1 La fxzz
57 2.456691 2 N px 60 2.123408 2 N s
4 -2.079979 1 La s 10 -1.868223 1 La px
52 1.577875 2 N s 61 -1.288647 2 N px
Vector 50 Occ=0.000000D+00 E= 7.666472D-01
MO Center= -2.4D-01, 9.7D-15, -3.3D-15, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.366153 1 La py 43 -5.895528 1 La fyyy
45 -5.898115 1 La fyzz 38 -5.779716 1 La fxxy
15 -4.885964 1 La pz 11 -4.368678 1 La py
44 2.325394 1 La fyyz 46 2.331032 1 La fzzz
39 2.283603 1 La fxxz 12 1.726100 1 La pz
Vector 51 Occ=0.000000D+00 E= 7.669414D-01
MO Center= -2.5D-01, -2.3D-14, -6.6D-14, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 12.349439 1 La pz 44 -5.895551 1 La fyyz
46 -5.898140 1 La fzzz 39 -5.756809 1 La fxxz
14 4.879329 1 La py 12 -4.359487 1 La pz
43 -2.328800 1 La fyyy 45 -2.334131 1 La fyzz
38 -2.274554 1 La fxxy 11 -1.722455 1 La py
Vector 52 Occ=0.000000D+00 E= 8.521997D-01
MO Center= 1.1D-01, -3.6D-15, -8.0D-15, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 18.902245 1 La px 40 -8.552598 1 La fxyy
42 -8.554648 1 La fxzz 37 -7.779347 1 La fxxx
10 -6.919213 1 La px 60 -3.868872 2 N s
5 2.392862 1 La s 61 1.575202 2 N px
56 1.492771 2 N s 31 0.988894 1 La dxx
Vector 53 Occ=0.000000D+00 E= 9.075940D-01
MO Center= 2.2D+00, 1.6D-15, 4.2D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.265200 2 N dyz 73 0.591523 2 N dyy
75 -0.591524 2 N dzz 41 -0.331433 1 La fxyz
40 -0.154976 1 La fxyy 42 0.154938 1 La fxzz
29 -0.109186 1 La dyz 23 0.072111 1 La dyz
28 -0.051070 1 La dyy 30 0.051022 1 La dzz
Vector 54 Occ=0.000000D+00 E= 9.106808D-01
MO Center= 2.2D+00, 1.5D-15, -1.5D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.181719 2 N dyz 75 0.678309 2 N dzz
13 -0.674626 1 La px 73 -0.585470 2 N dyy
40 0.462763 1 La fxyy 37 0.320916 1 La fxxx
5 -0.318198 1 La s 41 -0.309168 1 La fxyz
56 -0.269574 2 N s 60 0.243812 2 N s
Vector 55 Occ=0.000000D+00 E= 1.013294D+00
MO Center= -2.9D-01, -3.0D-14, -2.9D-14, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 25.950892 1 La s 25 -8.207902 1 La dxx
28 -7.700755 1 La dyy 30 -7.697563 1 La dzz
3 -7.230010 1 La s 34 -4.214590 1 La dyy
36 -4.217704 1 La dzz 31 -4.140109 1 La dxx
6 3.057774 1 La s 22 -1.241184 1 La dyy
Vector 56 Occ=0.000000D+00 E= 1.025364D+00
MO Center= 2.0D+00, -2.1D-15, -2.6D-15, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.701586 2 N dxz 15 0.950276 1 La pz
27 0.906350 1 La dxz 71 0.671630 2 N dxy
39 0.582980 1 La fxxz 44 -0.524909 1 La fyyz
46 -0.527381 1 La fzzz 12 -0.410440 1 La pz
14 0.375066 1 La py 21 -0.366505 1 La dxz
Vector 57 Occ=0.000000D+00 E= 1.033137D+00
MO Center= 2.0D+00, 1.1D-16, -4.3D-17, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.700389 2 N dxy 26 0.910663 1 La dxy
14 0.866715 1 La py 72 -0.671157 2 N dxz
38 0.627811 1 La fxxy 45 -0.487689 1 La fyzz
43 -0.484963 1 La fyyy 11 -0.381636 1 La py
20 -0.367032 1 La dxy 27 -0.359447 1 La dxz
Vector 58 Occ=0.000000D+00 E= 1.389753D+00
MO Center= 1.5D+00, -3.0D-15, -1.1D-15, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 4.165286 2 N s 57 -2.077781 2 N px
25 -1.724906 1 La dxx 52 -1.560627 2 N s
37 -1.467387 1 La fxxx 4 -1.222834 1 La s
73 -1.223367 2 N dyy 75 -1.212279 2 N dzz
3 1.162154 1 La s 60 -0.956004 2 N s
Vector 59 Occ=0.000000D+00 E= 1.992238D+00
MO Center= 2.3D+00, -4.3D-16, -2.6D-15, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 10.752803 2 N s 60 -4.181600 2 N s
73 -3.221753 2 N dyy 75 -3.221366 2 N dzz
70 -2.966352 2 N dxx 52 -2.359198 2 N s
16 1.243742 1 La px 31 1.004869 1 La dxx
61 0.905760 2 N px 57 -0.606894 2 N px
Vector 60 Occ=0.000000D+00 E= 3.620039D+00
MO Center= 2.3D+00, 7.4D-16, 1.9D-15, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.486914 2 N pz 51 -1.206511 2 N pz
59 -0.911316 2 N pz 54 0.586878 2 N py
50 -0.476204 2 N py 63 0.432168 2 N pz
58 -0.359692 2 N py 15 0.279410 1 La pz
33 -0.223681 1 La dxz 27 0.209179 1 La dxz
Vector 61 Occ=0.000000D+00 E= 3.636260D+00
MO Center= 2.3D+00, -1.9D-15, 1.0D-15, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.485035 2 N py 50 -1.207237 2 N py
58 -0.908734 2 N py 55 -0.586136 2 N pz
51 0.476491 2 N pz 62 0.430891 2 N py
59 0.358673 2 N pz 14 0.276395 1 La py
32 -0.222582 1 La dxy 26 0.207605 1 La dxy
Vector 62 Occ=0.000000D+00 E= 3.672072D+00
MO Center= 2.3D+00, 2.0D-15, -1.5D-16, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.704960 1 La s 53 -1.678223 2 N px
56 -1.631339 2 N s 57 1.335029 2 N px
49 1.295068 2 N px 4 1.059437 1 La s
3 -0.928543 1 La s 13 0.838093 1 La px
28 -0.606553 1 La dyy 30 -0.606273 1 La dzz
Vector 63 Occ=0.000000D+00 E= 4.270000D+00
MO Center= -2.5D-01, -5.2D-15, -2.7D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 37.850069 1 La s 3 -20.879998 1 La s
5 12.827340 1 La s 19 -10.360588 1 La dxx
22 -10.359017 1 La dyy 24 -10.359853 1 La dzz
2 -4.916759 1 La s 25 -4.463927 1 La dxx
28 -4.441980 1 La dyy 30 -4.441285 1 La dzz
Vector 64 Occ=0.000000D+00 E= 4.577165D+00
MO Center= 2.2D+00, -4.0D-16, 5.3D-16, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.424067 2 N dyz 67 0.665787 2 N dyy
69 -0.665786 2 N dzz 74 -0.661825 2 N dyz
73 -0.309420 2 N dyy 75 0.309420 2 N dzz
41 0.079776 1 La fxyz 40 0.037298 1 La fxyy
42 -0.037297 1 La fxzz
Vector 65 Occ=0.000000D+00 E= 4.582295D+00
MO Center= 2.2D+00, -7.6D-16, 3.1D-16, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.329716 2 N dyz 69 0.742212 2 N dzz
67 -0.679868 2 N dyy 74 -0.617628 2 N dyz
4 -0.466266 1 La s 75 -0.366649 2 N dzz
73 0.293881 2 N dyy 3 0.252271 1 La s
22 0.126269 1 La dyy 19 0.118402 1 La dxx
Vector 66 Occ=0.000000D+00 E= 4.619357D+00
MO Center= 2.2D+00, 1.6D-15, 2.5D-15, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.830076 2 N dxz 72 -0.951535 2 N dxz
65 0.722324 2 N dxy 71 -0.375567 2 N dxy
15 -0.349918 1 La pz 27 -0.249116 1 La dxz
44 0.178784 1 La fyyz 46 0.178884 1 La fzzz
12 0.147000 1 La pz 14 -0.138111 1 La py
Vector 67 Occ=0.000000D+00 E= 4.634217D+00
MO Center= 2.2D+00, 1.8D-15, -7.9D-16, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.830096 2 N dxy 71 -0.950729 2 N dxy
66 -0.722332 2 N dxz 72 0.375249 2 N dxz
14 -0.348372 1 La py 26 -0.248967 1 La dxy
43 0.178001 1 La fyyy 45 0.178107 1 La fyzz
11 0.146461 1 La py 15 0.137502 1 La pz
Vector 68 Occ=0.000000D+00 E= 4.854890D+00
MO Center= 2.2D+00, 1.2D-15, 1.6D-15, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 5.023471 1 La s 3 -2.667507 1 La s
56 -2.055644 2 N s 13 1.509397 1 La px
22 -1.233816 1 La dyy 24 -1.234575 1 La dzz
19 -1.208026 1 La dxx 64 1.152443 2 N dxx
57 0.908367 2 N px 73 0.841135 2 N dyy
Vector 69 Occ=0.000000D+00 E= 1.242437D+01
MO Center= 2.2D+00, 4.3D-15, 4.3D-15, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 7.079993 2 N s 56 5.385446 2 N s
64 -3.192894 2 N dxx 67 -3.182157 2 N dyy
69 -3.181709 2 N dzz 73 -2.369566 2 N dyy
75 -2.369753 2 N dzz 70 -2.346741 2 N dxx
48 -1.837937 2 N s 60 -1.665482 2 N s
Vector 70 Occ=0.000000D+00 E= 1.322428D+01
MO Center= -2.8D-01, -6.4D-16, 2.5D-16, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.537730 1 La py 38 -2.841855 1 La fxxy
43 -2.844065 1 La fyyy 45 -2.844071 1 La fyzz
8 -2.609075 1 La py 15 -1.791891 1 La pz
11 1.700817 1 La py 39 1.122213 1 La fxxz
44 1.123074 1 La fyyz 46 1.123089 1 La fzzz
Vector 71 Occ=0.000000D+00 E= 1.322702D+01
MO Center= -2.8D-01, -2.2D-15, -5.6D-15, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 4.536928 1 La pz 39 -2.841562 1 La fxxz
44 -2.843637 1 La fyyz 46 -2.843634 1 La fzzz
9 -2.609131 1 La pz 14 1.791578 1 La py
12 1.701042 1 La pz 38 -1.122098 1 La fxxy
43 -1.122919 1 La fyyy 45 -1.122910 1 La fyzz
Vector 72 Occ=0.000000D+00 E= 1.333005D+01
MO Center= -2.6D-01, 1.5D-15, 1.6D-15, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 5.828132 1 La px 37 -3.443085 1 La fxxx
40 -3.418804 1 La fxyy 42 -3.418881 1 La fxzz
7 -2.798417 1 La px 10 1.475562 1 La px
60 -0.757100 2 N s 56 0.735001 2 N s
5 0.726009 1 La s 52 0.495843 2 N s
Vector 73 Occ=0.000000D+00 E= 1.724559D+01
MO Center= -2.8D-01, -1.5D-15, 6.0D-17, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 32.484338 1 La s 3 -14.435911 1 La s
2 -10.992448 1 La s 19 -9.093884 1 La dxx
22 -9.097082 1 La dyy 24 -9.097094 1 La dzz
1 6.821415 1 La s 5 6.232882 1 La s
28 -2.300328 1 La dyy 30 -2.300328 1 La dzz
Vector 74 Occ=0.000000D+00 E= 3.540413D+01
MO Center= -2.8D-01, -1.2D-17, -6.3D-18, r^2= 8.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 14.955797 1 La s 2 -6.700006 1 La s
3 -6.334217 1 La s 1 5.616164 1 La s
19 -4.209448 1 La dxx 22 -4.210692 1 La dyy
24 -4.210694 1 La dzz 5 2.572446 1 La s
28 -0.963153 1 La dyy 30 -0.963153 1 La dzz
Vector 75 Occ=0.000000D+00 E= 4.866942D+01
MO Center= 2.2D+00, 1.5D-16, 1.6D-16, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.003375 2 N s 52 5.227147 2 N s
48 -4.308839 2 N s 47 2.605949 2 N s
64 -2.451780 2 N dxx 67 -2.442318 2 N dyy
69 -2.442429 2 N dzz 73 -2.419466 2 N dyy
75 -2.419436 2 N dzz 70 -2.389196 2 N dxx
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 17
Alpha electrons : 9
Beta electrons : 8
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 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
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
La 1.95 123 11.0 590
N 0.65 49 12.0 434
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=pbe formula=La1N1 charge=1 mult=2
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 La -0.522114 0.000000 0.000000 -0.079340 0.000000 0.000000
2 N 4.251503 0.000000 0.000000 0.079340 -0.000000 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 0.36 |
----------------------------------------
| WALL | 0.02 | 0.43 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -85.91564752 0.0D+00 0.07934 0.07934 0.00000 0.00000 39.7
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 2.52609 0.07934
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=pbe formula=La1N1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
La Def2-TZVP 14 46 6s4p3d1f
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 17
Alpha electrons : 9
Beta electrons : 8
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 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
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
La 1.95 123 11.0 590
N 0.65 49 12.0 434
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=pbe formula=La1N1 charge=1 mult=2
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-08
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -85.9357191222 1.43D-01 5.23D-02 34.7
2 -85.9385044914 1.84D-02 1.09D-02 37.8
3 -85.9391508090 7.34D-03 2.75D-03 43.4
4 -85.9391671676 1.45D-03 7.36D-04 48.3
5 -85.9391700200 4.63D-04 1.31D-04 53.8
Total DFT energy = -85.939170020017
One electron energy = -157.444114846456
Coulomb energy = 65.154410080873
Exchange-Corr. energy = -10.811822453862
Nuclear repulsion energy = 17.162357199428
Numeric. integr. density = 17.000001427718
Total iterative time = 19.9s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.415591D+01
MO Center= 2.2D+00, -2.4D-13, 3.6D-14, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.559270 2 N s 48 0.456720 2 N s
56 0.046487 2 N s 52 0.026622 2 N s
Vector 2 Occ=1.000000D+00 E=-1.659965D+00
MO Center= -2.2D-01, 1.8D-11, 3.2D-11, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.056715 1 La s 3 -0.990040 1 La s
1 -0.485496 1 La s 4 -0.353565 1 La s
Vector 3 Occ=1.000000D+00 E=-1.041173D+00
MO Center= -2.1D-01, 8.6D-11, -7.4D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.474586 1 La py 8 0.324827 1 La py
12 -0.187319 1 La pz 14 0.168849 1 La py
9 -0.128209 1 La pz 15 -0.066644 1 La pz
Vector 4 Occ=1.000000D+00 E=-1.030856D+00
MO Center= -2.1D-01, 1.0D-10, 2.4D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.471709 1 La pz 9 0.324997 1 La pz
11 0.186182 1 La py 15 0.177478 1 La pz
8 0.128276 1 La py 14 0.070051 1 La py
Vector 5 Occ=1.000000D+00 E=-1.013999D+00
MO Center= -1.0D-01, 1.2D-10, 1.1D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.501434 1 La px 7 0.337325 1 La px
13 0.148911 1 La px 52 0.090086 2 N s
56 0.069383 2 N s 40 0.041252 1 La fxyy
48 -0.032518 2 N s 57 -0.030088 2 N px
42 0.028744 1 La fxzz 53 -0.028218 2 N px
Vector 6 Occ=1.000000D+00 E=-7.631792D-01
MO Center= 2.0D+00, 1.5D-10, 2.6D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.594230 2 N s 56 0.368008 2 N s
48 -0.193380 2 N s 10 -0.144677 1 La px
47 -0.127338 2 N s 3 -0.126432 1 La s
2 0.090518 1 La s 7 -0.090730 1 La px
25 0.056810 1 La dxx 19 0.054467 1 La dxx
Vector 7 Occ=1.000000D+00 E=-3.924464D-01
MO Center= 1.8D+00, -5.2D-10, 2.1D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.365807 2 N py 58 0.339784 2 N py
20 0.305832 1 La dxy 26 0.258932 1 La dxy
50 0.246860 2 N py 55 -0.144383 2 N pz
59 -0.134112 2 N pz 21 -0.120711 1 La dxz
27 -0.102200 1 La dxz 51 -0.097435 2 N pz
Vector 8 Occ=1.000000D+00 E=-3.638735D-01
MO Center= 1.6D+00, 5.3D-10, 9.0D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.368594 2 N px 57 0.307701 2 N px
19 -0.271254 1 La dxx 25 -0.263224 1 La dxx
49 0.250710 2 N px 3 0.198215 1 La s
22 0.148175 1 La dyy 24 0.142740 1 La dzz
2 -0.135314 1 La s 60 0.129794 2 N s
Vector 9 Occ=1.000000D+00 E=-3.596927D-01
MO Center= 1.7D+00, -7.8D-10, -1.9D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.370611 1 La dxz 55 0.338815 2 N pz
59 0.322979 2 N pz 27 0.318488 1 La dxz
51 0.231436 2 N pz 20 0.146280 1 La dxy
54 0.133730 2 N py 58 0.127479 2 N py
26 0.125707 1 La dxy 50 0.091347 2 N py
Vector 10 Occ=0.000000D+00 E=-3.014007D-01
MO Center= -2.4D-01, 4.7D-11, 1.5D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.609842 1 La dyz 29 0.501215 1 La dyz
22 -0.365717 1 La dyy 28 -0.356488 1 La dyy
24 0.285945 1 La dzz 3 0.249862 1 La s
5 -0.242013 1 La s 2 -0.180567 1 La s
30 0.179108 1 La dzz 35 0.151277 1 La dyz
Vector 11 Occ=0.000000D+00 E=-2.999216D-01
MO Center= -2.3D-01, 2.4D-10, 4.2D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.706803 1 La dyz 29 0.576284 1 La dyz
22 0.330685 1 La dyy 24 -0.330649 1 La dzz
28 0.269651 1 La dyy 30 -0.269569 1 La dzz
35 0.174717 1 La dyz 34 0.081758 1 La dyy
36 -0.081730 1 La dzz 41 -0.071779 1 La fxyz
Vector 12 Occ=0.000000D+00 E=-2.902463D-01
MO Center= -4.0D-01, -3.9D-10, -6.8D-11, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.639878 1 La s 3 -0.560052 1 La s
2 0.414681 1 La s 30 0.303322 1 La dzz
23 0.255816 1 La dyz 24 0.231632 1 La dzz
13 -0.221365 1 La px 29 0.198529 1 La dyz
19 -0.194015 1 La dxx 1 -0.181808 1 La s
Vector 13 Occ=0.000000D+00 E=-2.665112D-01
MO Center= -2.1D-01, -7.3D-10, -5.5D-12, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.815681 1 La dxy 26 0.689679 1 La dxy
21 -0.321948 1 La dxz 32 0.315602 1 La dxy
14 -0.313089 1 La py 27 -0.272215 1 La dxz
11 0.210689 1 La py 58 -0.189048 2 N py
54 -0.178783 2 N py 33 -0.124568 1 La dxz
Vector 14 Occ=0.000000D+00 E=-2.522049D-01
MO Center= -1.5D-01, -5.0D-10, -1.2D-09, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.761659 1 La dxz 27 0.654950 1 La dxz
15 -0.384124 1 La pz 33 0.342892 1 La dxz
20 0.300625 1 La dxy 12 0.258006 1 La pz
26 0.258508 1 La dxy 59 -0.211730 2 N pz
55 -0.195126 2 N pz 14 -0.151613 1 La py
Vector 15 Occ=0.000000D+00 E=-2.193326D-01
MO Center= -1.0D+00, 2.7D-10, 6.6D-11, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.642610 1 La s 60 -0.437909 2 N s
10 0.414329 1 La px 31 0.382345 1 La dxx
13 -0.357723 1 La px 19 0.299453 1 La dxx
25 0.258457 1 La dxx 16 -0.224307 1 La px
57 0.215291 2 N px 61 0.210946 2 N px
Vector 16 Occ=0.000000D+00 E=-1.744035D-01
MO Center= -1.4D-01, -1.6D-09, 6.1D-10, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.015631 1 La py 17 0.824307 1 La py
11 -0.648925 1 La py 15 -0.400838 1 La pz
38 -0.397223 1 La fxxy 18 -0.325325 1 La pz
45 -0.296626 1 La fyzz 43 -0.291235 1 La fyyy
12 0.256110 1 La pz 20 0.235990 1 La dxy
Vector 17 Occ=0.000000D+00 E=-1.676367D-01
MO Center= -9.0D-02, -1.7D-09, -4.5D-09, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.915065 1 La pz 18 0.837826 1 La pz
12 -0.598088 1 La pz 39 -0.380533 1 La fxxz
14 0.361142 1 La py 17 0.330662 1 La py
21 0.278425 1 La dxz 46 -0.259878 1 La fzzz
44 -0.254221 1 La fyyz 11 -0.236043 1 La py
Vector 18 Occ=0.000000D+00 E=-1.150632D-01
MO Center= 1.2D+00, 7.0D-09, 7.4D-09, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.570407 1 La px 60 -1.243010 2 N s
6 0.898129 1 La s 5 0.846294 1 La s
13 0.586144 1 La px 31 0.398609 1 La dxx
4 -0.355949 1 La s 37 -0.313623 1 La fxxx
10 -0.301339 1 La px 19 0.275417 1 La dxx
Vector 19 Occ=0.000000D+00 E=-8.216924D-02
MO Center= -1.5D+00, -7.1D-09, -6.8D-09, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.989898 1 La s 31 -1.770540 1 La dxx
60 1.332758 2 N s 4 -1.317233 1 La s
36 -1.120983 1 La dzz 34 -1.101523 1 La dyy
16 -0.966343 1 La px 25 -0.843360 1 La dxx
28 -0.771778 1 La dyy 30 -0.763801 1 La dzz
Vector 20 Occ=0.000000D+00 E=-3.844886D-02
MO Center= -2.0D-01, 1.7D-09, 1.4D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.075821 1 La dxy 33 -0.819344 1 La dxz
26 -0.742343 1 La dxy 20 -0.447878 1 La dxy
27 0.293009 1 La dxz 21 0.176781 1 La dxz
17 0.144954 1 La py 58 -0.120827 2 N py
62 -0.089177 2 N py 38 -0.064596 1 La fxxy
Vector 21 Occ=0.000000D+00 E=-3.712331D-02
MO Center= -2.0D-01, -1.2D-09, -2.9D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.497701 1 La dyz 34 0.704389 1 La dyy
36 -0.703742 1 La dzz 29 -0.558484 1 La dyz
23 -0.397098 1 La dyz 28 -0.262426 1 La dyy
30 0.262656 1 La dzz 22 -0.186699 1 La dyy
24 0.186662 1 La dzz 41 0.027271 1 La fxyz
Vector 22 Occ=0.000000D+00 E=-3.703967D-02
MO Center= -2.0D-01, -8.6D-10, 5.9D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.406600 1 La dyz 34 -0.851364 1 La dyy
36 0.644678 1 La dzz 29 -0.524467 1 La dyz
23 -0.372788 1 La dyz 30 -0.316361 1 La dzz
28 0.241454 1 La dyy 22 0.203455 1 La dyy
24 -0.193049 1 La dzz 5 0.179229 1 La s
Vector 23 Occ=0.000000D+00 E=-3.383440D-02
MO Center= -2.4D-01, -6.0D-10, -7.8D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.127804 1 La dxz 32 0.839860 1 La dxy
27 -0.769393 1 La dxz 21 -0.446773 1 La dxz
26 -0.303685 1 La dxy 20 -0.176345 1 La dxy
18 0.170533 1 La pz 63 -0.137848 2 N pz
59 -0.118896 2 N pz 39 -0.075995 1 La fxxz
Vector 24 Occ=0.000000D+00 E=-1.910714D-02
MO Center= -4.4D-01, 6.7D-10, 1.2D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.076166 1 La s 13 1.284510 1 La px
31 1.223586 1 La dxx 36 -1.226649 1 La dzz
34 -1.167521 1 La dyy 60 -1.148111 2 N s
6 0.972760 1 La s 25 -0.943793 1 La dxx
4 -0.812310 1 La s 16 0.729356 1 La px
Vector 25 Occ=0.000000D+00 E= 1.569837D-02
MO Center= 2.0D+00, -2.6D-09, -2.5D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.109835 1 La s 4 -3.159607 1 La s
6 2.924550 1 La s 60 -2.178075 2 N s
31 -2.054384 1 La dxx 36 -2.021992 1 La dzz
34 -2.004526 1 La dyy 61 1.846882 2 N px
25 -1.579734 1 La dxx 28 -1.577755 1 La dyy
Vector 26 Occ=0.000000D+00 E= 4.249619D-02
MO Center= 2.0D+00, -5.8D-09, 2.3D-09, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -1.974219 2 N py 32 1.890778 1 La dxy
14 1.244226 1 La py 17 0.780475 1 La py
63 0.779212 2 N pz 33 -0.746278 1 La dxz
38 -0.607542 1 La fxxy 11 -0.538185 1 La py
15 -0.491097 1 La pz 58 0.409754 2 N py
Vector 27 Occ=0.000000D+00 E= 4.935636D-02
MO Center= 2.1D+00, 1.8D-07, 4.6D-07, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 -1.976434 2 N pz 33 1.840199 1 La dxz
15 1.371147 1 La pz 62 -0.780088 2 N py
18 0.753340 1 La pz 32 0.726317 1 La dxy
39 -0.625130 1 La fxxz 12 -0.593916 1 La pz
14 0.541169 1 La py 59 0.436527 2 N pz
Vector 28 Occ=0.000000D+00 E= 4.943651D-02
MO Center= -2.8D-01, -1.7D-07, -4.8D-07, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 10.384554 1 La s 6 6.793626 1 La s
4 -6.295238 1 La s 31 -4.876467 1 La dxx
34 -4.409726 1 La dyy 36 -4.420450 1 La dzz
28 -2.897975 1 La dyy 30 -2.896946 1 La dzz
25 -2.701833 1 La dxx 60 1.883124 2 N s
Vector 29 Occ=0.000000D+00 E= 5.290635D-02
MO Center= 1.3D+00, 9.2D-08, 7.1D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.414870 2 N s 16 -3.706538 1 La px
56 -3.019316 2 N s 31 -2.718740 1 La dxx
5 -1.258107 1 La s 61 -0.910330 2 N px
13 0.704574 1 La px 4 -0.550917 1 La s
6 -0.540148 1 La s 10 -0.458884 1 La px
Vector 30 Occ=0.000000D+00 E= 5.874216D-02
MO Center= -2.6D-01, -5.9D-08, 2.4D-08, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.484450 1 La py 11 -2.857411 1 La py
15 -2.558825 1 La pz 38 -2.108401 1 La fxxy
45 -2.106055 1 La fyzz 43 -2.091036 1 La fyyy
17 -1.226899 1 La py 12 1.127562 1 La pz
39 0.831992 1 La fxxz 46 0.834524 1 La fzzz
Vector 31 Occ=0.000000D+00 E= 6.384547D-02
MO Center= -2.5D-01, -2.8D-08, -7.2D-08, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.506238 1 La pz 12 -2.866460 1 La pz
14 2.567444 1 La py 39 -2.125738 1 La fxxz
46 -2.109796 1 La fzzz 44 -2.093468 1 La fyyz
18 -1.234351 1 La pz 11 -1.131141 1 La py
45 -0.856775 1 La fyzz 38 -0.838846 1 La fxxy
Vector 32 Occ=0.000000D+00 E= 2.112674D-01
MO Center= 7.8D-01, 1.1D-09, 1.0D-09, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.665279 1 La px 5 7.333956 1 La s
60 -6.369460 2 N s 10 -4.333001 1 La px
37 -3.640208 1 La fxxx 42 -3.043580 1 La fxzz
40 -2.743926 1 La fxyy 61 2.576813 2 N px
16 1.800812 1 La px 4 -1.727774 1 La s
Vector 33 Occ=0.000000D+00 E= 2.297303D-01
MO Center= -2.0D-01, -6.3D-11, -1.1D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.192543 1 La fyyz 45 0.902048 1 La fyzz
46 -0.697337 1 La fzzz 43 -0.379320 1 La fyyy
14 0.125079 1 La py 15 -0.053543 1 La pz
11 -0.050503 1 La py
Vector 34 Occ=0.000000D+00 E= 2.297362D-01
MO Center= -2.0D-01, -6.3D-11, -1.0D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.143330 1 La fyzz 44 -1.018751 1 La fyyz
43 -0.746915 1 La fyyy 46 0.262794 1 La fzzz
15 0.133109 1 La pz 14 0.056093 1 La py
12 -0.053846 1 La pz
Vector 35 Occ=0.000000D+00 E= 2.377134D-01
MO Center= -1.5D-01, 8.4D-11, 9.5D-11, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.798680 1 La fxyz 40 1.308923 1 La fxyy
42 -1.308800 1 La fxzz 74 0.098008 2 N dyz
23 0.049456 1 La dyz 73 0.045837 2 N dyy
75 -0.045835 2 N dzz
Vector 36 Occ=0.000000D+00 E= 2.384017D-01
MO Center= -1.4D-01, 8.8D-11, 9.4D-11, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.601637 1 La fxyz 40 -1.768725 1 La fxyy
13 1.267861 1 La px 5 1.260429 1 La s
42 1.012747 1 La fxzz 60 -0.610186 2 N s
10 -0.514208 1 La px 4 -0.432367 1 La s
37 -0.426400 1 La fxxx 61 0.243919 2 N px
Vector 37 Occ=0.000000D+00 E= 2.652333D-01
MO Center= 5.7D-02, -4.7D-10, 1.8D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.189990 1 La fxxy 39 -0.864372 1 La fxxz
32 0.624373 1 La dxy 45 -0.584922 1 La fyzz
43 -0.554872 1 La fyyy 62 -0.455552 2 N py
17 0.250395 1 La py 33 -0.246433 1 La dxz
46 0.237928 1 La fzzz 63 0.179802 2 N pz
Vector 38 Occ=0.000000D+00 E= 2.785027D-01
MO Center= 4.1D-02, -4.6D-10, -1.1D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.184644 1 La fxxz 38 0.862259 1 La fxxy
33 0.622895 1 La dxz 46 -0.586729 1 La fzzz
44 -0.566775 1 La fyyz 63 -0.432245 2 N pz
45 -0.260863 1 La fyzz 32 0.245853 1 La dxy
18 0.237240 1 La pz 43 -0.219195 1 La fyyy
Vector 39 Occ=0.000000D+00 E= 2.929557D-01
MO Center= -2.4D-01, -1.6D-09, -1.4D-09, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 34.412457 1 La s 4 -16.439136 1 La s
25 -8.847678 1 La dxx 28 -8.746710 1 La dyy
30 -8.750926 1 La dzz 31 -7.111014 1 La dxx
34 -6.920222 1 La dyy 36 -6.913421 1 La dzz
6 6.148256 1 La s 3 2.765746 1 La s
Vector 40 Occ=0.000000D+00 E= 3.688601D-01
MO Center= -4.8D-01, 1.3D-09, 9.6D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.565783 2 N s 13 -2.180923 1 La px
42 1.792949 1 La fxzz 40 1.744098 1 La fxyy
31 -1.639620 1 La dxx 56 -1.136967 2 N s
16 -1.091181 1 La px 25 1.052391 1 La dxx
10 0.938137 1 La px 19 -0.812646 1 La dxx
Vector 41 Occ=0.000000D+00 E= 4.192460D-01
MO Center= -1.9D-01, -3.4D-11, -7.3D-11, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.188371 1 La dyz 23 -1.576527 1 La dyz
28 1.107128 1 La dyy 30 -1.104000 1 La dzz
35 -1.045120 1 La dyz 22 -0.796206 1 La dyy
24 0.796708 1 La dzz 36 0.529599 1 La dzz
34 -0.526390 1 La dyy 74 0.044283 2 N dyz
Vector 42 Occ=0.000000D+00 E= 4.194110D-01
MO Center= -1.9D-01, -1.9D-11, -9.0D-11, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.210542 1 La dyz 23 -1.592406 1 La dyz
28 -1.134333 1 La dyy 30 1.053364 1 La dzz
35 -1.055650 1 La dyz 24 -0.794337 1 La dzz
22 0.781605 1 La dyy 36 -0.563777 1 La dzz
34 0.480964 1 La dyy 5 0.201252 1 La s
Vector 43 Occ=0.000000D+00 E= 4.340136D-01
MO Center= -1.9D-01, 3.6D-10, -1.1D-11, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.858163 1 La dxy 20 -2.076753 1 La dxy
32 -1.562738 1 La dxy 27 -1.128101 1 La dxz
21 0.819683 1 La dxz 33 0.616804 1 La dxz
62 0.214700 2 N py 54 -0.157572 2 N py
17 -0.121171 1 La py 63 -0.084741 2 N pz
Vector 44 Occ=0.000000D+00 E= 4.437322D-01
MO Center= -1.8D-01, 1.6D-10, 3.4D-10, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.870303 1 La dxz 21 -2.087394 1 La dxz
33 -1.558302 1 La dxz 26 1.132893 1 La dxy
20 -0.823883 1 La dxy 32 -0.615053 1 La dxy
63 0.228708 2 N pz 55 -0.149513 2 N pz
18 -0.127454 1 La pz 62 0.090270 2 N py
Vector 45 Occ=0.000000D+00 E= 5.240882D-01
MO Center= 1.2D+00, -7.3D-09, -7.3D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 5.430371 2 N s 60 -5.004427 2 N s
13 4.152740 1 La px 5 2.834207 1 La s
52 -2.279858 2 N s 40 -1.811377 1 La fxyy
42 -1.799085 1 La fxzz 10 -1.768946 1 La px
16 1.500336 1 La px 25 1.406700 1 La dxx
Vector 46 Occ=0.000000D+00 E= 6.379479D-01
MO Center= 1.1D+00, 1.8D-08, 1.0D-08, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 9.758341 2 N s 13 -6.131049 1 La px
60 -5.086697 2 N s 42 3.295861 1 La fxzz
40 3.276665 1 La fxyy 52 -3.064277 2 N s
10 2.437603 1 La px 25 -2.345285 1 La dxx
31 2.178128 1 La dxx 16 1.763060 1 La px
Vector 47 Occ=0.000000D+00 E= 6.600095D-01
MO Center= 2.3D+00, -1.6D-08, 6.4D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.724664 2 N py 62 -1.219610 2 N py
26 -0.975750 1 La dxy 32 0.902862 1 La dxy
54 -0.781241 2 N py 59 -0.680721 2 N pz
38 -0.609549 1 La fxxy 63 0.481378 2 N pz
20 0.411969 1 La dxy 17 0.404263 1 La py
Vector 48 Occ=0.000000D+00 E= 6.820410D-01
MO Center= 2.3D+00, -8.8D-09, -2.2D-08, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.717176 2 N pz 63 -1.200081 2 N pz
27 -0.928423 1 La dxz 33 0.870455 1 La dxz
55 -0.791420 2 N pz 58 0.677766 2 N py
39 -0.628882 1 La fxxz 62 -0.473669 2 N py
18 0.393031 1 La pz 21 0.381612 1 La dxz
Vector 49 Occ=0.000000D+00 E= 7.019949D-01
MO Center= 2.4D+00, -1.4D-08, -1.2D-08, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.870656 2 N s 57 -2.458631 2 N px
60 -1.743471 2 N s 13 -1.632308 1 La px
5 -1.526328 1 La s 4 1.374381 1 La s
61 1.353247 2 N px 52 -1.234289 2 N s
6 -1.068572 1 La s 31 1.034478 1 La dxx
Vector 50 Occ=0.000000D+00 E= 7.674954D-01
MO Center= -1.9D-01, 1.8D-08, -6.9D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.421518 1 La py 43 -5.932069 1 La fyyy
45 -5.937010 1 La fyzz 38 -5.743203 1 La fxxy
15 -4.903104 1 La pz 11 -4.387907 1 La py
44 2.334129 1 La fyyz 46 2.344667 1 La fzzz
39 2.266996 1 La fxxz 12 1.732024 1 La pz
Vector 51 Occ=0.000000D+00 E= 7.752397D-01
MO Center= -1.9D-01, 1.4D-08, 3.6D-08, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 12.401811 1 La pz 44 -5.922158 1 La fyyz
46 -5.927264 1 La fzzz 39 -5.740141 1 La fxxz
14 4.895323 1 La py 12 -4.379322 1 La pz
43 -2.336483 1 La fyyy 45 -2.347130 1 La fyzz
38 -2.265785 1 La fxxy 11 -1.728634 1 La py
Vector 52 Occ=0.000000D+00 E= 8.475883D-01
MO Center= 2.1D+00, 1.1D-10, -6.7D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.262784 2 N dyz 73 0.591159 2 N dyy
75 -0.591047 2 N dzz 41 -0.478663 1 La fxyz
40 -0.224971 1 La fxyy 42 0.223144 1 La fxzz
29 -0.174478 1 La dyz 23 0.103659 1 La dyz
28 -0.081620 1 La dyy 30 0.081715 1 La dzz
Vector 53 Occ=0.000000D+00 E= 8.477733D-01
MO Center= 2.1D+00, 3.0D-10, 5.1D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.407978 1 La px 40 -1.761145 1 La fxyy
42 -1.291521 1 La fxzz 37 -1.262803 1 La fxxx
10 -1.247436 1 La px 74 -1.165599 2 N dyz
73 0.714748 2 N dyy 75 -0.530256 2 N dzz
56 -0.479854 2 N s 41 0.439676 1 La fxyz
Vector 54 Occ=0.000000D+00 E= 8.748334D-01
MO Center= 2.4D-01, -1.8D-09, -1.8D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 19.898405 1 La px 42 -8.904324 1 La fxzz
40 -8.818790 1 La fxyy 37 -7.978822 1 La fxxx
10 -7.263257 1 La px 60 -4.145608 2 N s
25 1.466960 1 La dxx 61 1.473367 2 N px
31 1.237455 1 La dxx 5 0.966365 1 La s
Vector 55 Occ=0.000000D+00 E= 1.008623D+00
MO Center= -3.2D-01, 1.6D-09, 1.6D-09, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 26.115620 1 La s 25 -8.260766 1 La dxx
28 -7.657555 1 La dyy 30 -7.663511 1 La dzz
3 -6.972410 1 La s 34 -4.170791 1 La dyy
36 -4.167779 1 La dzz 31 -3.978014 1 La dxx
6 2.973636 1 La s 19 -1.200679 1 La dxx
Vector 56 Occ=0.000000D+00 E= 1.018396D+00
MO Center= 1.8D+00, -5.7D-10, 2.5D-10, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.750844 2 N dxy 38 1.139081 1 La fxxy
26 1.034533 1 La dxy 72 -0.691055 2 N dxz
39 -0.449593 1 La fxxz 58 -0.427856 2 N py
27 -0.408329 1 La dxz 14 0.350588 1 La py
20 -0.318732 1 La dxy 32 -0.257011 1 La dxy
Vector 57 Occ=0.000000D+00 E= 1.042514D+00
MO Center= 1.8D+00, -4.9D-10, -1.2D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.753062 2 N dxz 39 1.121142 1 La fxxz
27 1.020679 1 La dxz 71 0.691930 2 N dxy
38 0.442513 1 La fxxy 59 -0.434639 2 N pz
26 0.402860 1 La dxy 15 0.366476 1 La pz
21 -0.308463 1 La dxz 44 -0.261644 1 La fyyz
Vector 58 Occ=0.000000D+00 E= 1.442708D+00
MO Center= 1.5D+00, -3.3D-09, -3.3D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 5.425456 2 N s 4 -2.641026 1 La s
57 -2.574901 2 N px 3 2.356174 1 La s
37 -2.022259 1 La fxxx 52 -1.857765 2 N s
25 -1.538450 1 La dxx 75 -1.418188 2 N dzz
73 -1.401444 2 N dyy 60 -1.387308 2 N s
Vector 59 Occ=0.000000D+00 E= 1.940276D+00
MO Center= 2.2D+00, 4.7D-10, 5.1D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 11.162238 2 N s 60 -4.444566 2 N s
73 -3.287834 2 N dyy 75 -3.294199 2 N dzz
70 -3.005593 2 N dxx 52 -2.485922 2 N s
16 1.287571 1 La px 31 1.004333 1 La dxx
61 0.897890 2 N px 5 0.776259 1 La s
Vector 60 Occ=0.000000D+00 E= 3.543607D+00
MO Center= 2.2D+00, 3.8D-11, -1.7D-11, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.497253 2 N py 50 -1.205502 2 N py
58 -0.947292 2 N py 55 -0.590963 2 N pz
51 0.475810 2 N pz 62 0.467774 2 N py
59 0.373895 2 N pz 14 0.302787 1 La py
32 -0.255567 1 La dxy 26 0.241926 1 La dxy
Vector 61 Occ=0.000000D+00 E= 3.577902D+00
MO Center= 2.2D+00, -1.7D-12, -5.8D-12, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.495822 2 N pz 51 -1.205802 2 N pz
59 -0.942994 2 N pz 54 0.590398 2 N py
50 -0.475928 2 N py 63 0.465077 2 N pz
58 -0.372198 2 N py 15 0.300711 1 La pz
33 -0.253782 1 La dxz 27 0.239811 1 La dxz
Vector 62 Occ=0.000000D+00 E= 3.633561D+00
MO Center= 2.2D+00, -1.8D-11, 9.2D-12, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 2.928973 1 La s 5 1.932094 1 La s
3 -1.803725 1 La s 53 -1.670359 2 N px
56 -1.470737 2 N s 13 1.359983 1 La px
57 1.342957 2 N px 49 1.291717 2 N px
22 -0.920724 1 La dyy 24 -0.920752 1 La dzz
Vector 63 Occ=0.000000D+00 E= 4.293771D+00
MO Center= -1.7D-01, -4.3D-11, -4.4D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 38.016037 1 La s 3 -20.967784 1 La s
5 12.745416 1 La s 19 -10.381780 1 La dxx
22 -10.384151 1 La dyy 24 -10.384831 1 La dzz
2 -4.911668 1 La s 28 -4.436325 1 La dyy
30 -4.435737 1 La dzz 25 -4.387594 1 La dxx
Vector 64 Occ=0.000000D+00 E= 4.467301D+00
MO Center= 2.2D+00, 1.4D-11, -4.0D-12, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.330533 2 N dyz 67 -0.742586 2 N dyy
69 0.680346 2 N dzz 74 -0.627392 2 N dyz
4 0.541246 1 La s 73 0.370099 2 N dyy
75 -0.300862 2 N dzz 3 -0.294751 1 La s
24 -0.146730 1 La dzz 22 -0.130913 1 La dyy
Vector 65 Occ=0.000000D+00 E= 4.467867D+00
MO Center= 2.2D+00, 1.5D-11, -3.2D-12, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.424670 2 N dyz 74 -0.671715 2 N dyz
67 0.666079 2 N dyy 69 -0.666079 2 N dzz
73 -0.314048 2 N dyy 75 0.314048 2 N dzz
41 0.110629 1 La fxyz 40 0.051723 1 La fxyy
42 -0.051723 1 La fxzz 29 0.034119 1 La dyz
Vector 66 Occ=0.000000D+00 E= 4.566933D+00
MO Center= 2.2D+00, 2.9D-12, -2.1D-12, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.836866 2 N dxy 71 -1.006055 2 N dxy
66 -0.725008 2 N dxz 72 0.397088 2 N dxz
14 -0.342532 1 La py 26 -0.299552 1 La dxy
38 -0.221793 1 La fxxy 43 0.176664 1 La fyyy
45 0.176673 1 La fyzz 11 0.146916 1 La py
Vector 67 Occ=0.000000D+00 E= 4.600244D+00
MO Center= 2.2D+00, -1.2D-11, -8.4D-12, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.836908 2 N dxz 72 -1.003754 2 N dxz
65 0.725025 2 N dxy 71 -0.396180 2 N dxy
15 -0.341040 1 La pz 27 -0.298352 1 La dxz
39 -0.221045 1 La fxxz 44 0.175884 1 La fyyz
46 0.175890 1 La fzzz 12 0.146298 1 La pz
Vector 68 Occ=0.000000D+00 E= 4.844202D+00
MO Center= 2.1D+00, -1.1D-10, -1.0D-10, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.540151 1 La s 56 -2.680383 2 N s
3 -2.415672 1 La s 13 1.643788 1 La px
57 1.192712 2 N px 64 1.165084 2 N dxx
22 -1.064162 1 La dyy 24 -1.063408 1 La dzz
75 0.948305 2 N dzz 73 0.916724 2 N dyy
Vector 69 Occ=0.000000D+00 E= 1.237491D+01
MO Center= 2.2D+00, -4.1D-11, -4.0D-11, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 7.077406 2 N s 56 5.474599 2 N s
64 -3.200954 2 N dxx 67 -3.188599 2 N dyy
69 -3.189885 2 N dzz 73 -2.389676 2 N dyy
75 -2.389070 2 N dzz 70 -2.364973 2 N dxx
48 -1.843609 2 N s 60 -1.751304 2 N s
Vector 70 Occ=0.000000D+00 E= 1.323072D+01
MO Center= -2.0D-01, -8.0D-12, 3.2D-12, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.537207 1 La py 38 -2.843660 1 La fxxy
43 -2.843818 1 La fyyy 45 -2.843803 1 La fyzz
8 -2.609279 1 La py 15 -1.790773 1 La pz
11 1.701492 1 La py 39 1.122353 1 La fxxz
44 1.122440 1 La fyyz 46 1.122406 1 La fzzz
Vector 71 Occ=0.000000D+00 E= 1.323432D+01
MO Center= -2.0D-01, -7.5D-12, -1.9D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 4.535975 1 La pz 39 -2.843029 1 La fxxz
44 -2.843222 1 La fyyz 46 -2.843205 1 La fzzz
9 -2.609334 1 La pz 14 1.790287 1 La py
12 1.701888 1 La pz 38 -1.122105 1 La fxxy
43 -1.122184 1 La fyyy 45 -1.122151 1 La fyzz
Vector 72 Occ=0.000000D+00 E= 1.334566D+01
MO Center= -1.9D-01, 4.6D-12, 4.9D-12, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 6.165934 1 La px 37 -3.551384 1 La fxxx
40 -3.549074 1 La fxyy 42 -3.549045 1 La fxzz
7 -2.803008 1 La px 10 1.354201 1 La px
60 -0.893121 2 N s 5 0.824588 1 La s
56 0.626128 2 N s 52 0.327274 2 N s
Vector 73 Occ=0.000000D+00 E= 1.725753D+01
MO Center= -2.0D-01, -2.9D-12, -3.1D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 32.574734 1 La s 3 -14.486762 1 La s
2 -10.998554 1 La s 19 -9.109477 1 La dxx
22 -9.117731 1 La dyy 24 -9.117772 1 La dzz
1 6.825294 1 La s 5 6.235405 1 La s
28 -2.308509 1 La dyy 30 -2.308474 1 La dzz
Vector 74 Occ=0.000000D+00 E= 3.541157D+01
MO Center= -2.0D-01, -1.1D-13, -1.1D-13, r^2= 8.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 14.994238 1 La s 2 -6.704492 1 La s
3 -6.355026 1 La s 1 5.619103 1 La s
19 -4.216589 1 La dxx 22 -4.219767 1 La dyy
24 -4.219773 1 La dzz 5 2.575266 1 La s
28 -0.966335 1 La dyy 30 -0.966330 1 La dzz
Vector 75 Occ=0.000000D+00 E= 4.868903D+01
MO Center= 2.2D+00, -1.6D-11, -1.6D-11, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.058619 2 N s 52 5.224370 2 N s
48 -4.312756 2 N s 47 2.607209 2 N s
64 -2.453565 2 N dxx 67 -2.447011 2 N dyy
69 -2.446974 2 N dzz 73 -2.428525 2 N dyy
75 -2.428512 2 N dzz 70 -2.406320 2 N dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.413650D+01
MO Center= 2.2D+00, -3.5D-14, 2.4D-14, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.559838 2 N s 48 0.457226 2 N s
56 0.041255 2 N s
Vector 2 Occ=1.000000D+00 E=-1.661173D+00
MO Center= -2.2D-01, 2.8D-11, 4.5D-11, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.055358 1 La s 3 -0.988817 1 La s
1 -0.484858 1 La s 4 -0.352214 1 La s
Vector 3 Occ=1.000000D+00 E=-1.040246D+00
MO Center= -2.1D-01, 9.2D-11, -9.4D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.474701 1 La py 8 0.325017 1 La py
12 -0.187366 1 La pz 14 0.169317 1 La py
9 -0.128284 1 La pz 15 -0.066827 1 La pz
Vector 4 Occ=1.000000D+00 E=-1.034443D+00
MO Center= -2.1D-01, 7.4D-11, 1.6D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.472972 1 La pz 9 0.324403 1 La pz
11 0.186681 1 La py 15 0.172001 1 La pz
8 0.128042 1 La py 14 0.067892 1 La py
Vector 5 Occ=1.000000D+00 E=-1.014812D+00
MO Center= -1.4D-01, 9.5D-11, 9.4D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.509579 1 La px 7 0.340000 1 La px
13 0.141281 1 La px 52 0.069032 2 N s
56 0.050766 2 N s 42 0.039909 1 La fxzz
40 0.035318 1 La fxyy 3 0.032160 1 La s
53 -0.025590 2 N px 57 -0.025372 2 N px
Vector 6 Occ=1.000000D+00 E=-7.064485D-01
MO Center= 2.0D+00, 3.1D-10, 4.0D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.573913 2 N s 56 0.382051 2 N s
48 -0.189928 2 N s 3 -0.140350 1 La s
10 -0.127866 1 La px 47 -0.125710 2 N s
2 0.096472 1 La s 7 -0.079511 1 La px
25 0.066851 1 La dxx 19 0.065030 1 La dxx
Vector 7 Occ=1.000000D+00 E=-3.449152D-01
MO Center= 1.4D+00, 8.2D-10, 9.4D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -0.337246 2 N px 19 0.313776 1 La dxx
25 0.294633 1 La dxx 57 -0.277320 2 N px
49 -0.229763 2 N px 22 -0.195197 1 La dyy
3 -0.193399 1 La s 60 -0.155790 2 N s
24 -0.149243 1 La dzz 56 -0.147803 2 N s
Vector 8 Occ=1.000000D+00 E=-3.390406D-01
MO Center= 1.2D+00, -8.4D-10, -2.1D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.523501 1 La dxz 27 0.456385 1 La dxz
55 0.278706 2 N pz 59 0.271096 2 N pz
20 0.206625 1 La dxy 51 0.191881 2 N pz
26 0.180135 1 La dxy 33 0.133285 1 La dxz
54 0.110005 2 N py 58 0.107001 2 N py
Vector 9 Occ=0.000000D+00 E=-3.234187D-01
MO Center= 9.8D-01, -7.4D-10, 2.4D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.598374 1 La dxy 26 0.502801 1 La dxy
54 0.246518 2 N py 58 0.244004 2 N py
21 -0.236178 1 La dxz 27 -0.198455 1 La dxz
50 0.169172 2 N py 32 0.157310 1 La dxy
55 -0.097301 2 N pz 59 -0.096308 2 N pz
Vector 10 Occ=0.000000D+00 E=-3.018923D-01
MO Center= -2.2D-01, 1.6D-10, 3.8D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.662461 1 La dyz 29 0.542881 1 La dyz
22 -0.351900 1 La dyy 24 0.326798 1 La dzz
28 -0.325272 1 La dyy 30 0.231014 1 La dzz
35 0.159189 1 La dyz 3 0.134136 1 La s
5 -0.116134 1 La s 2 -0.098083 1 La s
Vector 11 Occ=0.000000D+00 E=-3.018715D-01
MO Center= -2.3D-01, 2.3D-10, 3.3D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.693139 1 La dyz 29 0.565898 1 La dyz
22 0.337961 1 La dyy 24 -0.337428 1 La dzz
28 0.276756 1 La dyy 30 -0.274744 1 La dzz
35 0.170616 1 La dyz 34 0.083365 1 La dyy
36 -0.082729 1 La dzz 41 -0.074290 1 La fxyz
Vector 12 Occ=0.000000D+00 E=-2.936051D-01
MO Center= -4.7D-01, -6.2D-10, -5.7D-10, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.694793 1 La s 3 -0.608105 1 La s
2 0.445446 1 La s 30 0.256165 1 La dzz
13 -0.247677 1 La px 1 -0.195152 1 La s
19 -0.195278 1 La dxx 24 0.158503 1 La dzz
28 0.153944 1 La dyy 10 0.146588 1 La px
Vector 13 Occ=0.000000D+00 E=-2.498503D-01
MO Center= 1.8D-01, -5.6D-10, -1.3D-09, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.655295 1 La dxz 27 0.564917 1 La dxz
15 -0.479996 1 La pz 33 0.328043 1 La dxz
12 0.320305 1 La pz 59 -0.263059 2 N pz
20 0.258640 1 La dxy 55 -0.238639 2 N pz
26 0.222969 1 La dxy 14 -0.189450 1 La py
Vector 14 Occ=0.000000D+00 E=-2.378610D-01
MO Center= 3.3D-01, 4.5D-11, -1.8D-10, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 -0.595608 1 La dxy 14 0.558845 1 La py
26 -0.499157 1 La dxy 11 -0.367848 1 La py
32 -0.312637 1 La dxy 58 0.279544 2 N py
54 0.246716 2 N py 21 0.235080 1 La dxz
15 -0.220572 1 La pz 17 0.212532 1 La py
Vector 15 Occ=0.000000D+00 E=-2.193679D-01
MO Center= -8.3D-01, -1.2D-10, 5.6D-10, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.604818 1 La s 60 -0.450630 2 N s
10 0.412866 1 La px 31 0.403562 1 La dxx
13 -0.329620 1 La px 19 0.262389 1 La dxx
57 0.236038 2 N px 25 0.225022 1 La dxx
16 -0.223821 1 La px 61 0.224919 2 N px
Vector 16 Occ=0.000000D+00 E=-1.686489D-01
MO Center= -5.0D-02, -3.2D-10, -1.7D-09, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.881487 1 La pz 18 0.830383 1 La pz
12 -0.573649 1 La pz 39 -0.389292 1 La fxxz
14 0.347811 1 La py 17 0.327627 1 La py
21 0.317337 1 La dxz 46 -0.246730 1 La fzzz
44 -0.243586 1 La fyyz 27 0.240420 1 La dxz
Vector 17 Occ=0.000000D+00 E=-1.647757D-01
MO Center= 4.1D-02, 2.0D-10, 1.9D-10, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.913509 1 La py 17 0.821129 1 La py
11 -0.580630 1 La py 38 -0.434275 1 La fxxy
15 -0.360411 1 La pz 20 0.344599 1 La dxy
18 -0.323984 1 La pz 26 0.253502 1 La dxy
45 -0.249251 1 La fyzz 43 -0.245721 1 La fyyy
Vector 18 Occ=0.000000D+00 E=-1.079231D-01
MO Center= 1.1D+00, 6.6D-09, 6.0D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.670545 1 La px 60 -1.471320 2 N s
5 1.071786 1 La s 6 0.884685 1 La s
13 0.613437 1 La px 31 0.399347 1 La dxx
4 -0.394833 1 La s 37 -0.333860 1 La fxxx
61 0.327327 2 N px 10 -0.289769 1 La px
Vector 19 Occ=0.000000D+00 E=-8.429551D-02
MO Center= -1.5D+00, -6.7D-09, -6.8D-09, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.928661 1 La s 31 -1.755411 1 La dxx
60 1.438537 2 N s 4 -1.261483 1 La s
34 -1.086180 1 La dyy 36 -1.045581 1 La dzz
16 -0.997963 1 La px 25 -0.801871 1 La dxx
30 -0.750119 1 La dzz 28 -0.733144 1 La dyy
Vector 20 Occ=0.000000D+00 E=-3.840524D-02
MO Center= -2.0D-01, 2.7D-09, -2.1D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.500290 1 La dyz 34 0.702126 1 La dyy
36 -0.702517 1 La dzz 29 -0.557889 1 La dyz
23 -0.398535 1 La dyz 28 -0.261240 1 La dyy
30 0.261089 1 La dzz 22 -0.186554 1 La dyy
24 0.186575 1 La dzz
Vector 21 Occ=0.000000D+00 E=-3.789977D-02
MO Center= -3.2D-01, -3.3D-09, 9.3D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.214438 1 La dxz 32 0.874067 1 La dxy
27 -0.766792 1 La dxz 21 -0.439560 1 La dxz
26 -0.302663 1 La dxy 63 -0.234259 2 N pz
18 0.218261 1 La pz 15 0.183291 1 La pz
20 -0.173500 1 La dxy 39 -0.143585 1 La fxxz
Vector 22 Occ=0.000000D+00 E=-3.692564D-02
MO Center= -2.0D-01, 8.7D-10, -4.3D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.400682 1 La dyz 36 0.812767 1 La dzz
34 -0.683297 1 La dyy 29 -0.518207 1 La dyz
23 -0.372543 1 La dyz 28 0.350422 1 La dyy
31 0.234870 1 La dxx 6 -0.211322 1 La s
22 0.207171 1 La dyy 30 -0.203079 1 La dzz
Vector 23 Occ=0.000000D+00 E=-3.097756D-02
MO Center= -3.8D-01, -5.3D-10, 3.0D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.237064 1 La dxy 33 -0.882996 1 La dxz
26 -0.754823 1 La dxy 20 -0.440503 1 La dxy
27 0.297937 1 La dxz 14 0.266534 1 La py
62 -0.263704 2 N py 17 0.217620 1 La py
38 -0.182893 1 La fxxy 21 0.173872 1 La dxz
Vector 24 Occ=0.000000D+00 E=-1.978453D-02
MO Center= -5.1D-01, 1.6D-09, 9.7D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.034934 1 La s 13 1.484604 1 La px
60 -1.448365 2 N s 31 1.345576 1 La dxx
36 -1.251168 1 La dzz 34 -1.166226 1 La dyy
6 1.055613 1 La s 25 -0.907172 1 La dxx
16 0.899900 1 La px 4 -0.776152 1 La s
Vector 25 Occ=0.000000D+00 E= 1.829228D-02
MO Center= 1.9D+00, -2.9D-09, -2.4D-09, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.975971 1 La s 4 -3.719840 1 La s
6 3.515369 1 La s 31 -2.462337 1 La dxx
34 -2.425631 1 La dyy 36 -2.393977 1 La dzz
60 -1.894534 2 N s 25 -1.863951 1 La dxx
30 -1.839867 1 La dzz 28 -1.829267 1 La dyy
Vector 26 Occ=0.000000D+00 E= 5.043048D-02
MO Center= -1.3D-01, 4.5D-08, 5.2D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.476628 1 La s 6 6.518870 1 La s
4 -5.925989 1 La s 31 -4.704312 1 La dxx
34 -4.202141 1 La dyy 36 -4.181704 1 La dzz
28 -2.717226 1 La dyy 30 -2.722493 1 La dzz
25 -2.515443 1 La dxx 60 2.089248 2 N s
Vector 27 Occ=0.000000D+00 E= 5.396439D-02
MO Center= 2.0D+00, -3.8D-08, -9.6D-08, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.673215 1 La pz 63 -1.846340 2 N pz
33 1.626728 1 La dxz 12 -1.166711 1 La pz
14 1.055726 1 La py 39 -1.034659 1 La fxxz
46 -0.822453 1 La fzzz 44 -0.815093 1 La fyyz
62 -0.728807 2 N py 32 0.642119 1 La dxy
Vector 28 Occ=0.000000D+00 E= 5.797237D-02
MO Center= 1.2D+00, -1.1D-07, 4.5D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.923734 1 La py 11 -2.158432 1 La py
15 -1.942333 1 La pz 38 -1.756063 1 La fxxy
45 -1.556443 1 La fyzz 43 -1.546655 1 La fyyy
62 -1.323246 2 N py 32 1.140756 1 La dxy
12 0.851462 1 La pz 39 0.692791 1 La fxxz
Vector 29 Occ=0.000000D+00 E= 5.862156D-02
MO Center= 1.4D+00, 3.5D-07, 4.0D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.344355 2 N s 16 -3.642971 1 La px
56 -3.175412 2 N s 31 -2.640288 1 La dxx
5 -1.159388 1 La s 13 0.932162 1 La px
61 -0.896379 2 N px 4 -0.566704 1 La s
10 -0.551068 1 La px 6 -0.515802 1 La s
Vector 30 Occ=0.000000D+00 E= 6.088130D-02
MO Center= -4.9D-02, -1.7D-07, -4.2D-07, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.082059 1 La pz 12 -2.682270 1 La pz
14 2.399787 1 La py 44 -1.978158 1 La fyyz
46 -1.982385 1 La fzzz 39 -1.935462 1 La fxxz
18 -1.360075 1 La pz 11 -1.058341 1 La py
63 0.817471 2 N pz 45 -0.788494 1 La fyzz
Vector 31 Occ=0.000000D+00 E= 6.409262D-02
MO Center= 8.6D-01, -7.6D-08, 3.0D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.388059 1 La py 11 -1.941124 1 La py
15 -1.732431 1 La pz 62 1.526491 2 N py
17 -1.434517 1 La py 43 -1.434745 1 La fyyy
45 -1.436443 1 La fyzz 38 -1.367629 1 La fxxy
32 -1.298076 1 La dxy 12 0.766367 1 La pz
Vector 32 Occ=0.000000D+00 E= 2.151999D-01
MO Center= 8.1D-01, 1.5D-09, 1.5D-09, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.491371 1 La px 5 8.932459 1 La s
60 -6.490695 2 N s 10 -4.256799 1 La px
37 -3.592026 1 La fxxx 40 -2.974613 1 La fxyy
42 -2.676919 1 La fxzz 61 2.598731 2 N px
4 -2.440201 1 La s 16 1.845483 1 La px
Vector 33 Occ=0.000000D+00 E= 2.270498D-01
MO Center= -2.0D-01, -1.0D-10, -1.1D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.165728 1 La fyyz 45 0.935821 1 La fyzz
46 -0.679977 1 La fzzz 43 -0.418102 1 La fyyy
38 0.150172 1 La fxxy 14 0.092963 1 La py
32 0.062133 1 La dxy 39 -0.059114 1 La fxxz
62 -0.041545 2 N py 11 -0.038082 1 La py
Vector 34 Occ=0.000000D+00 E= 2.270898D-01
MO Center= -2.0D-01, -5.9D-11, -1.2D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.106356 1 La fyzz 44 -1.084866 1 La fyyz
43 -0.738536 1 La fyyy 46 0.268647 1 La fzzz
39 0.170286 1 La fxxz 38 0.066994 1 La fxxy
33 0.063458 1 La dxz 15 0.060737 1 La pz
63 -0.044152 2 N pz
Vector 35 Occ=0.000000D+00 E= 2.371251D-01
MO Center= -1.6D-01, 4.2D-11, 1.1D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.801826 1 La fxyz 40 1.311519 1 La fxyy
42 -1.311852 1 La fxzz 74 0.084729 2 N dyz
23 0.059049 1 La dyz 73 0.039663 2 N dyy
75 -0.039668 2 N dzz 29 -0.033034 1 La dyz
22 0.027618 1 La dyy 24 -0.027626 1 La dzz
Vector 36 Occ=0.000000D+00 E= 2.380181D-01
MO Center= -1.5D-01, 4.4D-11, 7.7D-11, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.608501 1 La fxyz 42 1.700962 1 La fxzz
13 -1.152156 1 La px 40 -1.084952 1 La fxyy
5 -0.846592 1 La s 60 0.579025 2 N s
10 0.468750 1 La px 37 0.410963 1 La fxxx
61 -0.243294 2 N px 4 0.227471 1 La s
Vector 37 Occ=0.000000D+00 E= 2.724628D-01
MO Center= 2.5D-02, -2.6D-10, -6.9D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.230086 1 La fxxz 38 0.880385 1 La fxxy
33 0.646431 1 La dxz 46 -0.570005 1 La fzzz
44 -0.453254 1 La fyyz 63 -0.424959 2 N pz
45 -0.397839 1 La fyzz 32 0.255201 1 La dxy
18 0.245805 1 La pz 27 -0.202202 1 La dxz
Vector 38 Occ=0.000000D+00 E= 2.779737D-01
MO Center= 1.5D-02, -1.8D-10, 5.2D-11, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.120919 1 La fxxy 39 -0.837294 1 La fxxz
45 -0.738554 1 La fyzz 32 0.653417 1 La dxy
43 -0.626803 1 La fyyy 62 -0.406075 2 N py
46 0.317433 1 La fzzz 14 0.298102 1 La py
33 -0.257950 1 La dxz 26 -0.227899 1 La dxy
Vector 39 Occ=0.000000D+00 E= 2.933539D-01
MO Center= -2.2D-01, -1.9D-09, -1.7D-09, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 34.089967 1 La s 4 -16.379759 1 La s
25 -8.823525 1 La dxx 28 -8.707880 1 La dyy
30 -8.696392 1 La dzz 31 -7.133329 1 La dxx
34 -6.898796 1 La dyy 36 -6.906444 1 La dzz
6 6.153539 1 La s 3 2.758580 1 La s
Vector 40 Occ=0.000000D+00 E= 3.661839D-01
MO Center= -4.8D-01, 1.1D-09, 6.8D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.532999 2 N s 13 -2.215500 1 La px
31 -1.768191 1 La dxx 40 1.765945 1 La fxyy
42 1.774078 1 La fxzz 16 -1.081956 1 La px
56 -1.078538 2 N s 10 0.944816 1 La px
28 -0.916063 1 La dyy 25 0.890654 1 La dxx
Vector 41 Occ=0.000000D+00 E= 4.181735D-01
MO Center= -1.9D-01, -1.5D-10, -5.1D-11, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.225911 1 La dyz 23 -1.602937 1 La dyz
28 1.086624 1 La dyy 30 -1.089152 1 La dzz
35 -1.062989 1 La dyz 22 -0.783270 1 La dyy
24 0.783559 1 La dzz 34 -0.520239 1 La dyy
36 0.518844 1 La dzz 41 0.044152 1 La fxyz
Vector 42 Occ=0.000000D+00 E= 4.185000D-01
MO Center= -1.9D-01, -2.2D-10, 7.1D-10, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.173784 1 La dyz 23 -1.565149 1 La dyz
30 1.167092 1 La dzz 28 -1.056586 1 La dyy
35 -1.038953 1 La dyz 24 -0.806754 1 La dzz
22 0.794314 1 La dyy 34 0.561260 1 La dyy
36 -0.501577 1 La dzz 13 0.289139 1 La px
Vector 43 Occ=0.000000D+00 E= 4.391982D-01
MO Center= -1.8D-01, 4.5D-11, -2.5D-11, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.893291 1 La dxz 21 -2.093225 1 La dxz
33 -1.571554 1 La dxz 26 1.142081 1 La dxy
20 -0.826268 1 La dxy 32 -0.620345 1 La dxy
63 0.253247 2 N pz 18 -0.138626 1 La pz
55 -0.137878 2 N pz 62 0.099965 2 N py
Vector 44 Occ=0.000000D+00 E= 4.443622D-01
MO Center= -1.8D-01, -1.4D-10, 1.6D-10, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.911806 1 La dxy 20 -2.088946 1 La dxy
32 -1.586245 1 La dxy 27 -1.149390 1 La dxz
21 0.824579 1 La dxz 33 0.626146 1 La dxz
62 0.271652 2 N py 17 -0.145441 1 La py
54 -0.130371 2 N py 63 -0.107231 2 N pz
Vector 45 Occ=0.000000D+00 E= 5.373388D-01
MO Center= 1.1D+00, -6.8D-09, -7.3D-09, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 4.591429 1 La px 56 4.565157 2 N s
60 -4.485960 2 N s 5 2.841857 1 La s
42 -2.060419 1 La fxzz 40 -2.039622 1 La fxyy
52 -2.016988 2 N s 10 -1.950164 1 La px
25 1.610937 1 La dxx 16 1.321950 1 La px
Vector 46 Occ=0.000000D+00 E= 6.497147D-01
MO Center= 1.3D+00, 8.5D-09, 1.2D-08, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 10.093607 2 N s 13 -6.192914 1 La px
60 -5.242480 2 N s 40 3.296218 1 La fxyy
42 3.293821 1 La fxzz 52 -3.211085 2 N s
10 2.445703 1 La px 25 -2.296796 1 La dxx
31 2.090678 1 La dxx 16 1.810154 1 La px
Vector 47 Occ=0.000000D+00 E= 7.029769D-01
MO Center= 2.3D+00, -9.0D-09, -2.3D-08, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.706229 2 N pz 63 -1.178204 2 N pz
27 -0.865246 1 La dxz 33 0.831476 1 La dxz
55 -0.804775 2 N pz 39 -0.732457 1 La fxxz
58 0.673448 2 N py 62 -0.465037 2 N py
15 0.382078 1 La pz 18 0.372427 1 La pz
Vector 48 Occ=0.000000D+00 E= 7.189317D-01
MO Center= 2.3D+00, -6.6D-10, 2.4D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.694467 2 N py 62 -1.165360 2 N py
26 -0.817020 1 La dxy 54 -0.813982 2 N py
32 0.804925 1 La dxy 38 -0.796006 1 La fxxy
59 -0.668807 2 N pz 14 0.570183 1 La py
63 0.459968 2 N pz 17 0.357771 1 La py
Vector 49 Occ=0.000000D+00 E= 7.228624D-01
MO Center= 2.3D+00, -3.3D-08, -2.2D-08, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 4.300509 2 N s 57 -2.494112 2 N px
13 -2.009690 1 La px 60 -1.916405 2 N s
52 -1.377277 2 N s 61 1.360749 2 N px
4 1.334140 1 La s 5 -1.091721 1 La s
31 0.999760 1 La dxx 6 -0.982051 1 La s
Vector 50 Occ=0.000000D+00 E= 7.697467D-01
MO Center= -1.8D-01, 2.5D-08, -9.9D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.393596 1 La py 43 -5.916435 1 La fyyy
45 -5.919038 1 La fyzz 38 -5.731023 1 La fxxy
15 -4.926281 1 La pz 11 -4.379254 1 La py
44 2.347737 1 La fyyz 46 2.353392 1 La fzzz
39 2.277980 1 La fxxz 12 1.740684 1 La pz
Vector 51 Occ=0.000000D+00 E= 7.710317D-01
MO Center= -1.8D-01, 2.2D-08, 5.5D-08, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 12.384730 1 La pz 44 -5.917973 1 La fyyz
46 -5.920640 1 La fzzz 39 -5.717950 1 La fxxz
14 4.922805 1 La py 12 -4.373427 1 La pz
43 -2.351723 1 La fyyy 45 -2.357271 1 La fyzz
38 -2.272849 1 La fxxy 11 -1.738401 1 La py
Vector 52 Occ=0.000000D+00 E= 8.770044D-01
MO Center= 1.9D-01, -2.0D-09, -2.0D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 20.015029 1 La px 40 -8.885296 1 La fxyy
42 -8.921987 1 La fxzz 37 -8.066717 1 La fxxx
10 -7.304579 1 La px 60 -4.274925 2 N s
5 1.636521 1 La s 61 1.515009 2 N px
25 1.250379 1 La dxx 31 1.165564 1 La dxx
Vector 53 Occ=0.000000D+00 E= 9.006430D-01
MO Center= 2.1D+00, -5.8D-11, 2.9D-12, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.267687 2 N dyz 73 0.592714 2 N dyy
75 -0.592719 2 N dzz 41 -0.450272 1 La fxyz
40 -0.210521 1 La fxyy 42 0.210533 1 La fxzz
29 -0.158883 1 La dyz 23 0.092492 1 La dyz
28 -0.074306 1 La dyy 30 0.074260 1 La dzz
Vector 54 Occ=0.000000D+00 E= 9.058887D-01
MO Center= 2.1D+00, -9.8D-11, -1.9D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.809873 1 La px 74 -1.179671 2 N dyz
40 -1.023147 1 La fxyy 37 -0.793835 1 La fxxx
75 -0.694742 2 N dzz 10 -0.657470 1 La px
42 -0.576955 1 La fxzz 73 0.566783 2 N dyy
60 -0.518489 2 N s 5 0.475776 1 La s
Vector 55 Occ=0.000000D+00 E= 1.007452D+00
MO Center= -2.9D-01, 1.4D-09, 1.3D-09, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 26.125395 1 La s 25 -8.285958 1 La dxx
28 -7.684473 1 La dyy 30 -7.685159 1 La dzz
3 -6.991686 1 La s 34 -4.188865 1 La dyy
36 -4.190554 1 La dzz 31 -4.030493 1 La dxx
6 3.000675 1 La s 19 -1.201352 1 La dxx
Vector 56 Occ=0.000000D+00 E= 1.057637D+00
MO Center= 1.9D+00, -4.2D-10, -1.1D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.757397 2 N dxz 39 1.071745 1 La fxxz
27 1.002175 1 La dxz 71 0.693642 2 N dxy
59 -0.434362 2 N pz 15 0.425064 1 La pz
38 0.423006 1 La fxxy 26 0.395557 1 La dxy
21 -0.296787 1 La dxz 46 -0.287618 1 La fzzz
Vector 57 Occ=0.000000D+00 E= 1.066873D+00
MO Center= 1.9D+00, -4.5D-10, 2.1D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.756726 2 N dxy 38 1.091070 1 La fxxy
26 1.001731 1 La dxy 72 -0.693377 2 N dxz
58 -0.445559 2 N py 39 -0.430652 1 La fxxz
27 -0.395381 1 La dxz 14 0.385396 1 La py
20 -0.294904 1 La dxy 45 -0.268366 1 La fyzz
Vector 58 Occ=0.000000D+00 E= 1.466491D+00
MO Center= 1.5D+00, -3.1D-09, -3.1D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 5.393734 2 N s 4 -2.612111 1 La s
57 -2.567021 2 N px 3 2.306720 1 La s
37 -1.963972 1 La fxxx 52 -1.865843 2 N s
25 -1.559763 1 La dxx 73 -1.413225 2 N dyy
75 -1.400621 2 N dzz 60 -1.358928 2 N s
Vector 59 Occ=0.000000D+00 E= 1.982274D+00
MO Center= 2.2D+00, 4.6D-10, 4.7D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 11.038427 2 N s 60 -4.376322 2 N s
73 -3.267750 2 N dyy 75 -3.267374 2 N dzz
70 -2.983333 2 N dxx 52 -2.434505 2 N s
16 1.267082 1 La px 31 0.986367 1 La dxx
61 0.881160 2 N px 5 0.763261 1 La s
Vector 60 Occ=0.000000D+00 E= 3.611940D+00
MO Center= 2.2D+00, -7.2D-12, -1.8D-11, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.493229 2 N pz 51 -1.206638 2 N pz
59 -0.937874 2 N pz 54 0.589375 2 N py
50 -0.476258 2 N py 63 0.461996 2 N pz
58 -0.370177 2 N py 15 0.298039 1 La pz
33 -0.251921 1 La dxz 27 0.237854 1 La dxz
Vector 61 Occ=0.000000D+00 E= 3.634444D+00
MO Center= 2.2D+00, -5.8D-11, 2.1D-11, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.490368 2 N py 50 -1.207762 2 N py
58 -0.933907 2 N py 55 -0.588246 2 N pz
51 0.476701 2 N pz 62 0.459903 2 N py
59 0.368611 2 N pz 14 0.294747 1 La py
32 -0.250316 1 La dxy 26 0.235680 1 La dxy
Vector 62 Occ=0.000000D+00 E= 3.659455D+00
MO Center= 2.2D+00, 6.3D-11, -1.3D-11, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.088696 1 La s 5 1.976785 1 La s
3 -1.890563 1 La s 53 -1.668793 2 N px
56 -1.480388 2 N s 13 1.355989 1 La px
57 1.341479 2 N px 49 1.292089 2 N px
22 -0.963185 1 La dyy 24 -0.963368 1 La dzz
Vector 63 Occ=0.000000D+00 E= 4.293413D+00
MO Center= -1.7D-01, -4.5D-11, -4.5D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 38.035730 1 La s 3 -20.977179 1 La s
5 12.737944 1 La s 19 -10.384097 1 La dxx
22 -10.387961 1 La dyy 24 -10.388707 1 La dzz
2 -4.912718 1 La s 28 -4.435851 1 La dyy
30 -4.435182 1 La dzz 25 -4.380218 1 La dxx
Vector 64 Occ=0.000000D+00 E= 4.563274D+00
MO Center= 2.2D+00, -1.2D-11, 2.9D-12, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.424715 2 N dyz 67 0.666100 2 N dyy
69 -0.666100 2 N dzz 74 -0.666115 2 N dyz
73 -0.311430 2 N dyy 75 0.311430 2 N dzz
41 0.108846 1 La fxyz 40 0.050889 1 La fxyy
42 -0.050889 1 La fxzz 29 0.033534 1 La dyz
Vector 65 Occ=0.000000D+00 E= 4.572065D+00
MO Center= 2.2D+00, -2.4D-11, 7.4D-12, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.329927 2 N dyz 69 0.746078 2 N dzz
67 -0.676205 2 N dyy 74 -0.621227 2 N dyz
4 -0.438950 1 La s 75 -0.378493 2 N dzz
73 0.285875 2 N dyy 3 0.237533 1 La s
56 0.136017 2 N s 22 0.117012 1 La dyy
Vector 66 Occ=0.000000D+00 E= 4.631513D+00
MO Center= 2.2D+00, 5.6D-12, -1.6D-11, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.836965 2 N dxz 72 -1.000511 2 N dxz
65 0.725049 2 N dxy 71 -0.394901 2 N dxy
15 -0.339077 1 La pz 27 -0.296636 1 La dxz
39 -0.219812 1 La fxxz 44 0.174845 1 La fyyz
46 0.174904 1 La fzzz 12 0.145471 1 La pz
Vector 67 Occ=0.000000D+00 E= 4.651777D+00
MO Center= 2.2D+00, 1.7D-11, -4.4D-12, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.837006 2 N dxy 71 -0.999102 2 N dxy
66 -0.725065 2 N dxz 72 0.394345 2 N dxz
14 -0.337517 1 La py 26 -0.296010 1 La dxy
38 -0.219786 1 La fxxy 43 0.174041 1 La fyyy
45 0.174091 1 La fyzz 11 0.144895 1 La py
Vector 68 Occ=0.000000D+00 E= 4.894541D+00
MO Center= 2.1D+00, -9.8D-11, -9.4D-11, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.282567 1 La s 56 -2.716138 2 N s
3 -2.274782 1 La s 13 1.626858 1 La px
57 1.184057 2 N px 64 1.168310 2 N dxx
22 -0.994543 1 La dyy 24 -0.995522 1 La dzz
73 0.965521 2 N dyy 75 0.927948 2 N dzz
Vector 69 Occ=0.000000D+00 E= 1.242512D+01
MO Center= 2.2D+00, -3.9D-11, -3.9D-11, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 7.075404 2 N s 56 5.464597 2 N s
64 -3.198412 2 N dxx 67 -3.188542 2 N dyy
69 -3.188084 2 N dzz 73 -2.385769 2 N dyy
75 -2.385955 2 N dzz 70 -2.362795 2 N dxx
48 -1.841378 2 N s 60 -1.745847 2 N s
Vector 70 Occ=0.000000D+00 E= 1.323108D+01
MO Center= -2.0D-01, -9.1D-12, 3.6D-12, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.537523 1 La py 38 -2.843779 1 La fxxy
43 -2.844002 1 La fyyy 45 -2.844013 1 La fyzz
8 -2.609403 1 La py 15 -1.790250 1 La pz
11 1.701541 1 La py 39 1.121995 1 La fxxz
44 1.122068 1 La fyyz 46 1.122089 1 La fzzz
Vector 71 Occ=0.000000D+00 E= 1.323360D+01
MO Center= -2.0D-01, -8.3D-12, -2.1D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 4.536705 1 La pz 39 -2.843468 1 La fxxz
44 -2.843584 1 La fyyz 46 -2.843584 1 La fzzz
9 -2.609451 1 La pz 14 1.789931 1 La py
12 1.701785 1 La pz 38 -1.121873 1 La fxxy
43 -1.121919 1 La fyyy 45 -1.121920 1 La fyzz
Vector 72 Occ=0.000000D+00 E= 1.334551D+01
MO Center= -1.9D-01, 4.8D-12, 5.1D-12, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 6.166176 1 La px 37 -3.551189 1 La fxxx
40 -3.548998 1 La fxyy 42 -3.549059 1 La fxzz
7 -2.802460 1 La px 10 1.353352 1 La px
60 -0.898958 2 N s 5 0.826811 1 La s
56 0.643906 2 N s 52 0.351023 2 N s
Vector 73 Occ=0.000000D+00 E= 1.725732D+01
MO Center= -2.0D-01, -2.9D-12, -3.1D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 32.574002 1 La s 3 -14.486383 1 La s
2 -10.998488 1 La s 19 -9.109246 1 La dxx
22 -9.117560 1 La dyy 24 -9.117573 1 La dzz
1 6.825267 1 La s 5 6.235195 1 La s
28 -2.308460 1 La dyy 30 -2.308455 1 La dzz
Vector 74 Occ=0.000000D+00 E= 3.541166D+01
MO Center= -2.0D-01, -1.1D-13, -1.1D-13, r^2= 8.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 14.993943 1 La s 2 -6.704417 1 La s
3 -6.354891 1 La s 1 5.619058 1 La s
19 -4.216501 1 La dxx 22 -4.219689 1 La dyy
24 -4.219691 1 La dzz 5 2.575202 1 La s
28 -0.966316 1 La dyy 30 -0.966316 1 La dzz
Vector 75 Occ=0.000000D+00 E= 4.871424D+01
MO Center= 2.2D+00, -1.6D-11, -1.6D-11, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.060370 2 N s 52 5.227065 2 N s
48 -4.313507 2 N s 47 2.607047 2 N s
64 -2.454727 2 N dxx 67 -2.447927 2 N dyy
69 -2.448071 2 N dzz 73 -2.429394 2 N dyy
75 -2.429353 2 N dzz 70 -2.407170 2 N dxx
Line search:
step= 1.00 grad=-2.3D-02 hess=-7.5D-04 energy= -85.939170 mode=negative
new step= 2.00 predicted energy= -85.964188
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 La 57.0000 -0.12438826 0.00000000 0.00000000
2 N 7.0000 2.09789607 0.00000000 0.00000000
Atomic Mass
-----------
La 138.906100
N 14.003070
Effective nuclear repulsion energy (a.u.) 95.0111196947
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
14.3527368128 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=La1N1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
La Def2-TZVP 14 46 6s4p3d1f
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 17
Alpha electrons : 9
Beta electrons : 8
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 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
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
La 1.95 123 11.0 590
N 0.65 49 12.0 434
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=pbe formula=La1N1 charge=1 mult=2
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-08
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -85.9571367396 1.89D-01 6.36D-02 56.0
2 -85.9601832474 1.27D-02 6.62D-03 59.2
3 -85.9603105861 5.63D-03 3.01D-03 64.2
4 -85.9603368016 2.61D-03 1.39D-03 69.1
5 -85.9603424169 1.21D-03 6.42D-04 73.1
6 -85.9603436225 5.62D-04 2.97D-04 77.3
7 -85.9603438762 2.59D-04 1.36D-04 80.4
Total DFT energy = -85.960343876208
One electron energy = -159.799027826918
Coulomb energy = 66.355809128831
Exchange-Corr. energy = -10.852604417443
Nuclear repulsion energy = 18.335479239323
Numeric. integr. density = 16.999998170491
Total iterative time = 25.1s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.415291D+01
MO Center= 2.1D+00, -2.1D-13, 2.8D-14, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.559308 2 N s 48 0.456690 2 N s
56 0.046556 2 N s 52 0.026573 2 N s
Vector 2 Occ=1.000000D+00 E=-1.652591D+00
MO Center= -1.4D-01, -1.8D-13, -8.5D-16, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.054054 1 La s 3 -0.985166 1 La s
1 -0.484331 1 La s 4 -0.354661 1 La s
Vector 3 Occ=1.000000D+00 E=-1.033784D+00
MO Center= -1.3D-01, -7.6D-12, 3.7D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.474118 1 La py 8 0.324043 1 La py
12 -0.187136 1 La pz 14 0.166721 1 La py
9 -0.127901 1 La pz 15 -0.065805 1 La pz
Vector 4 Occ=1.000000D+00 E=-1.024117D+00
MO Center= -1.4D-01, -1.3D-12, -5.4D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.471574 1 La pz 9 0.324204 1 La pz
11 0.186131 1 La py 15 0.174464 1 La pz
8 0.127964 1 La py 14 0.068862 1 La py
Vector 5 Occ=1.000000D+00 E=-1.018728D+00
MO Center= 4.9D-02, 2.1D-11, -5.9D-12, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.494036 1 La px 7 0.326918 1 La px
52 0.131648 2 N s 13 0.115968 1 La px
56 0.086569 2 N s 40 0.047831 1 La fxyy
48 -0.046310 2 N s 53 -0.041234 2 N px
42 0.036536 1 La fxzz 57 -0.036705 2 N px
Vector 6 Occ=1.000000D+00 E=-7.605942D-01
MO Center= 1.8D+00, -7.9D-11, 3.1D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.584661 2 N s 56 0.344543 2 N s
48 -0.189420 2 N s 10 -0.187806 1 La px
3 -0.158454 1 La s 47 -0.124876 2 N s
7 -0.119792 1 La px 2 0.117900 1 La s
13 -0.075746 1 La px 19 0.073930 1 La dxx
Vector 7 Occ=1.000000D+00 E=-4.061478D-01
MO Center= 1.7D+00, -3.0D-10, 1.2D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.359483 2 N py 58 0.332137 2 N py
20 0.329895 1 La dxy 26 0.265833 1 La dxy
50 0.241471 2 N py 55 -0.141889 2 N pz
59 -0.131095 2 N pz 21 -0.130210 1 La dxz
27 -0.104925 1 La dxz 51 -0.095309 2 N pz
Vector 8 Occ=1.000000D+00 E=-3.699527D-01
MO Center= 1.6D+00, -5.8D-12, -2.4D-11, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.398552 1 La dxz 27 0.329854 1 La dxz
55 0.329647 2 N pz 59 0.312594 2 N pz
51 0.224615 2 N pz 20 0.157309 1 La dxy
26 0.130194 1 La dxy 54 0.130112 2 N py
58 0.123381 2 N py 50 0.088656 2 N py
Vector 9 Occ=1.000000D+00 E=-3.685728D-01
MO Center= 1.5D+00, 4.2D-10, -1.5D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.367498 2 N px 19 -0.294432 1 La dxx
57 0.292017 2 N px 25 -0.267657 1 La dxx
49 0.250154 2 N px 3 0.189769 1 La s
22 0.161281 1 La dyy 24 0.153783 1 La dzz
56 0.150863 2 N s 60 0.140626 2 N s
Vector 10 Occ=0.000000D+00 E=-2.969623D-01
MO Center= -1.7D-01, -2.1D-10, 8.2D-11, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.595442 1 La dyz 29 0.496870 1 La dyz
22 -0.355400 1 La dyy 28 -0.352549 1 La dyy
5 -0.287452 1 La s 24 0.281113 1 La dzz
3 0.264844 1 La s 2 -0.195469 1 La s
30 0.178617 1 La dzz 35 0.154924 1 La dyz
Vector 11 Occ=0.000000D+00 E=-2.954085D-01
MO Center= -1.5D-01, -8.2D-11, 3.3D-11, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.699648 1 La dyz 29 0.578989 1 La dyz
22 0.327221 1 La dyy 24 -0.327204 1 La dzz
28 0.270814 1 La dyy 30 -0.270774 1 La dzz
35 0.181387 1 La dyz 34 0.084840 1 La dyy
36 -0.084827 1 La dzz 41 -0.067547 1 La fxyz
Vector 12 Occ=0.000000D+00 E=-2.871442D-01
MO Center= -3.5D-01, -5.9D-11, 3.8D-11, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.693337 1 La s 3 -0.549094 1 La s
2 0.413464 1 La s 30 0.292348 1 La dzz
23 0.271461 1 La dyz 24 0.226679 1 La dzz
29 0.215125 1 La dyz 13 -0.211907 1 La px
1 -0.181423 1 La s 19 -0.164384 1 La dxx
Vector 13 Occ=0.000000D+00 E=-2.552041D-01
MO Center= -2.0D-01, -2.2D-10, 8.8D-11, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.788351 1 La dxy 26 0.689484 1 La dxy
14 -0.356806 1 La py 32 0.348631 1 La dxy
21 -0.311164 1 La dxz 27 -0.272141 1 La dxz
11 0.247901 1 La py 58 -0.204350 2 N py
54 -0.184278 2 N py 15 0.140833 1 La pz
Vector 14 Occ=0.000000D+00 E=-2.413546D-01
MO Center= -1.6D-01, 7.2D-11, -3.0D-11, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.723692 1 La dxz 27 0.644644 1 La dxz
15 -0.438637 1 La pz 33 0.378379 1 La dxz
12 0.304143 1 La pz 20 0.285644 1 La dxy
26 0.254443 1 La dxy 59 -0.222626 2 N pz
55 -0.196278 2 N pz 14 -0.173131 1 La py
Vector 15 Occ=0.000000D+00 E=-2.069775D-01
MO Center= -1.0D+00, 3.5D-10, -1.2D-10, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.674360 1 La s 60 -0.494543 2 N s
10 0.408622 1 La px 31 0.398522 1 La dxx
13 -0.269601 1 La px 16 -0.270845 1 La px
19 0.250863 1 La dxx 25 0.227745 1 La dxx
61 0.225342 2 N px 57 0.221384 2 N px
Vector 16 Occ=0.000000D+00 E=-1.701431D-01
MO Center= -1.0D-03, 1.3D-10, -3.4D-11, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.982673 1 La py 17 0.839690 1 La py
11 -0.624376 1 La py 38 -0.410344 1 La fxxy
15 -0.387873 1 La pz 18 -0.331436 1 La pz
45 -0.284615 1 La fyzz 43 -0.279373 1 La fyyy
20 0.274279 1 La dxy 12 0.246448 1 La pz
Vector 17 Occ=0.000000D+00 E=-1.625680D-01
MO Center= 6.4D-02, -4.5D-11, 9.1D-11, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.870334 1 La pz 18 0.853319 1 La pz
12 -0.564588 1 La pz 39 -0.397387 1 La fxxz
14 0.343531 1 La py 17 0.336815 1 La py
21 0.325258 1 La dxz 27 0.252234 1 La dxz
46 -0.242587 1 La fzzz 44 -0.237136 1 La fyyz
Vector 18 Occ=0.000000D+00 E=-1.083055D-01
MO Center= 1.5D+00, -5.0D-10, 2.1D-10, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.563870 1 La px 60 -1.358596 2 N s
6 1.249957 1 La s 5 0.999465 1 La s
13 0.692849 1 La px 4 -0.462715 1 La s
31 0.378935 1 La dxx 36 -0.359280 1 La dzz
37 -0.347192 1 La fxxx 28 -0.335648 1 La dyy
Vector 19 Occ=0.000000D+00 E=-7.964180D-02
MO Center= -1.5D+00, 7.2D-11, 1.1D-12, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.905856 1 La s 31 -1.938173 1 La dxx
60 1.781003 2 N s 4 -1.279188 1 La s
16 -1.218596 1 La px 36 -1.073209 1 La dzz
34 -1.060578 1 La dyy 25 -0.854378 1 La dxx
28 -0.747997 1 La dyy 30 -0.742580 1 La dzz
Vector 20 Occ=0.000000D+00 E=-3.908845D-02
MO Center= -1.3D-01, 5.1D-10, -2.0D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.089184 1 La dxy 33 -0.824630 1 La dxz
26 -0.738843 1 La dxy 20 -0.447350 1 La dxy
27 0.291632 1 La dxz 21 0.176575 1 La dxz
17 0.156914 1 La py 62 -0.113010 2 N py
58 -0.097216 2 N py 38 -0.074748 1 La fxxy
Vector 21 Occ=0.000000D+00 E=-3.572081D-02
MO Center= -1.2D-01, 8.8D-10, -3.3D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.517677 1 La dyz 34 0.694020 1 La dyy
36 -0.696039 1 La dzz 29 -0.575204 1 La dyz
23 -0.402308 1 La dyz 28 -0.263795 1 La dyy
30 0.263053 1 La dzz 22 -0.184194 1 La dyy
24 0.184286 1 La dzz 41 0.027706 1 La fxyz
Vector 22 Occ=0.000000D+00 E=-3.564743D-02
MO Center= -1.2D-01, -8.5D-11, 8.4D-11, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.388743 1 La dyz 34 -0.855040 1 La dyy
36 0.661263 1 La dzz 29 -0.526237 1 La dyz
23 -0.367955 1 La dyz 30 -0.322487 1 La dzz
28 0.252098 1 La dyy 22 0.205354 1 La dyy
24 -0.196400 1 La dzz 5 0.174356 1 La s
Vector 23 Occ=0.000000D+00 E=-3.481169D-02
MO Center= -1.8D-01, -8.6D-10, 2.5D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.150259 1 La dxz 32 0.848736 1 La dxy
27 -0.764736 1 La dxz 21 -0.446685 1 La dxz
26 -0.301851 1 La dxy 18 0.189145 1 La pz
20 -0.176313 1 La dxy 63 -0.170690 2 N pz
59 -0.094381 2 N pz 39 -0.086646 1 La fxxz
Vector 24 Occ=0.000000D+00 E=-1.310286D-02
MO Center= -6.3D-01, -3.9D-10, 1.7D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.737285 1 La s 36 -1.345194 1 La dzz
13 1.309292 1 La px 34 -1.295516 1 La dyy
6 1.239647 1 La s 25 -1.030708 1 La dxx
4 -0.988756 1 La s 31 0.867340 1 La dxx
56 -0.698573 2 N s 10 -0.638178 1 La px
Vector 25 Occ=0.000000D+00 E= 1.327656D-02
MO Center= 2.1D+00, -1.6D-10, 8.2D-11, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.606470 1 La s 4 -3.185481 1 La s
6 2.950437 1 La s 60 -2.803267 2 N s
36 -2.110356 1 La dzz 34 -2.087698 1 La dyy
61 2.004573 2 N px 31 -1.874364 1 La dxx
25 -1.717897 1 La dxx 28 -1.535787 1 La dyy
Vector 26 Occ=0.000000D+00 E= 4.492593D-02
MO Center= 2.0D+00, -3.3D-09, 1.3D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -2.180052 2 N py 32 2.085492 1 La dxy
17 1.081635 1 La py 63 0.860465 2 N pz
33 -0.823142 1 La dxz 14 0.459548 1 La py
58 0.433010 2 N py 18 -0.426918 1 La pz
38 -0.327808 1 La fxxy 26 -0.233218 1 La dxy
Vector 27 Occ=0.000000D+00 E= 5.153159D-02
MO Center= 7.0D-01, 3.7D-09, -9.3D-10, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 10.083558 1 La s 6 6.372935 1 La s
4 -5.550617 1 La s 34 -4.010196 1 La dyy
36 -4.019148 1 La dzz 31 -3.447449 1 La dxx
28 -2.616499 1 La dyy 30 -2.614423 1 La dzz
25 -2.420756 1 La dxx 60 -1.112815 2 N s
Vector 28 Occ=0.000000D+00 E= 5.231143D-02
MO Center= 2.0D+00, -1.6D-10, -3.8D-10, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 -2.189862 2 N pz 33 2.036714 1 La dxz
18 1.064143 1 La pz 62 -0.864337 2 N py
32 0.803889 1 La dxy 15 0.521965 1 La pz
59 0.466091 2 N pz 17 0.420021 1 La py
39 -0.321411 1 La fxxz 27 -0.228800 1 La dxz
Vector 29 Occ=0.000000D+00 E= 5.883658D-02
MO Center= 4.9D-01, 2.1D-09, -1.0D-09, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.883842 2 N s 31 -4.599648 1 La dxx
16 -3.732315 1 La px 4 -3.132453 1 La s
56 -3.071624 2 N s 5 2.903171 1 La s
6 2.238541 1 La s 34 -1.718724 1 La dyy
36 -1.717088 1 La dzz 28 -1.467716 1 La dyy
Vector 30 Occ=0.000000D+00 E= 6.120374D-02
MO Center= -2.1D-01, -1.9D-09, 7.2D-10, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.643668 1 La py 11 -2.925520 1 La py
15 -2.622048 1 La pz 38 -2.221743 1 La fxxy
45 -2.145860 1 La fyzz 43 -2.131073 1 La fyyy
12 1.154611 1 La pz 17 -1.080544 1 La py
39 0.876851 1 La fxxz 46 0.850281 1 La fzzz
Vector 31 Occ=0.000000D+00 E= 6.608368D-02
MO Center= -2.0D-01, -2.7D-12, -5.8D-11, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.682004 1 La pz 12 -2.941938 1 La pz
14 2.637173 1 La py 39 -2.242592 1 La fxxz
46 -2.154922 1 La fzzz 44 -2.139069 1 La fyyz
11 -1.161089 1 La py 18 -1.084219 1 La pz
38 -0.885081 1 La fxxy 45 -0.874080 1 La fyzz
Vector 32 Occ=0.000000D+00 E= 2.275896D-01
MO Center= 7.3D-01, -1.8D-11, 1.4D-11, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 11.166767 1 La px 5 9.172747 1 La s
60 -6.600786 2 N s 10 -4.489738 1 La px
37 -3.804117 1 La fxxx 42 -3.348996 1 La fxzz
40 -2.633518 1 La fxyy 61 2.579574 2 N px
4 -2.362997 1 La s 16 1.741847 1 La px
Vector 33 Occ=0.000000D+00 E= 2.340366D-01
MO Center= -1.2D-01, 5.1D-11, -1.9D-11, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.162070 1 La fyyz 45 0.965051 1 La fyzz
46 -0.691693 1 La fzzz 43 -0.395637 1 La fyyy
14 0.123607 1 La py 11 -0.050037 1 La py
15 -0.048403 1 La pz
Vector 34 Occ=0.000000D+00 E= 2.340394D-01
MO Center= -1.2D-01, 6.9D-11, -2.6D-11, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.119055 1 La fyzz 44 -1.075057 1 La fyyz
43 -0.734892 1 La fyyy 46 0.285719 1 La fzzz
15 0.128992 1 La pz 12 -0.052284 1 La pz
14 0.050744 1 La py
Vector 35 Occ=0.000000D+00 E= 2.373782D-01
MO Center= -5.8D-02, -5.7D-11, 2.2D-11, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.781347 1 La fxyz 40 1.302775 1 La fxyy
42 -1.301474 1 La fxzz 74 0.114662 2 N dyz
73 0.053693 2 N dyy 75 -0.053669 2 N dzz
23 0.038913 1 La dyz
Vector 36 Occ=0.000000D+00 E= 2.384244D-01
MO Center= -9.5D-03, -2.9D-11, 4.6D-12, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.053261 1 La s 13 3.046137 1 La px
41 2.515799 1 La fxyz 40 -2.182947 1 La fxyy
60 -1.632391 2 N s 10 -1.223970 1 La px
37 -1.036317 1 La fxxx 4 -0.955947 1 La s
61 0.643100 2 N px 42 0.503647 1 La fxzz
Vector 37 Occ=0.000000D+00 E= 2.796669D-01
MO Center= 6.0D-02, 2.0D-11, -7.9D-12, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.178588 1 La fxxy 39 -0.859886 1 La fxxz
32 0.715043 1 La dxy 45 -0.637060 1 La fyzz
43 -0.613624 1 La fyyy 62 -0.440656 2 N py
33 -0.282227 1 La dxz 46 0.256848 1 La fzzz
17 0.247067 1 La py 26 -0.237018 1 La dxy
Vector 38 Occ=0.000000D+00 E= 2.928704D-01
MO Center= 4.7D-02, -9.2D-12, 1.6D-12, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.172089 1 La fxxz 38 0.857320 1 La fxxy
33 0.713515 1 La dxz 46 -0.642976 1 La fzzz
44 -0.626594 1 La fyyz 63 -0.414394 2 N pz
32 0.281623 1 La dxy 45 -0.278075 1 La fyzz
15 0.276646 1 La pz 27 -0.276773 1 La dxz
Vector 39 Occ=0.000000D+00 E= 2.959652D-01
MO Center= -1.6D-01, -2.1D-11, 5.5D-12, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 34.085459 1 La s 4 -16.299578 1 La s
25 -8.951219 1 La dxx 28 -8.651362 1 La dyy
30 -8.656223 1 La dzz 31 -6.943171 1 La dxx
34 -6.884128 1 La dyy 36 -6.876909 1 La dzz
6 6.097800 1 La s 3 2.721043 1 La s
Vector 40 Occ=0.000000D+00 E= 3.931959D-01
MO Center= -4.8D-01, 4.9D-11, -1.7D-11, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.263931 1 La s 60 2.263423 2 N s
31 -2.151415 1 La dxx 13 -1.751181 1 La px
4 -1.550483 1 La s 28 -1.517907 1 La dyy
42 1.446352 1 La fxzz 30 -1.423490 1 La dzz
40 1.408814 1 La fxyy 56 -1.212222 2 N s
Vector 41 Occ=0.000000D+00 E= 4.230123D-01
MO Center= -1.1D-01, 3.8D-11, -1.9D-11, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.214367 1 La dyz 23 -1.601695 1 La dyz
28 1.086928 1 La dyy 30 -1.087219 1 La dzz
35 -1.056290 1 La dyz 22 -0.785755 1 La dyy
24 0.786854 1 La dzz 34 -0.517758 1 La dyy
36 0.519344 1 La dzz 74 0.049466 2 N dyz
Vector 42 Occ=0.000000D+00 E= 4.231746D-01
MO Center= -1.1D-01, 4.1D-11, -2.0D-11, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.172279 1 La dyz 23 -1.571164 1 La dyz
30 1.110911 1 La dzz 28 -1.101347 1 La dyy
35 -1.036185 1 La dyz 24 -0.822384 1 La dzz
22 0.777703 1 La dyy 36 -0.560768 1 La dzz
34 0.494484 1 La dyy 13 0.135710 1 La px
Vector 43 Occ=0.000000D+00 E= 4.412728D-01
MO Center= -9.4D-02, -3.3D-11, 1.2D-11, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.910406 1 La dxy 20 -2.090986 1 La dxy
32 -1.542458 1 La dxy 27 -1.148751 1 La dxz
21 0.825322 1 La dxz 33 0.608815 1 La dxz
62 0.211559 2 N py 54 -0.162521 2 N py
17 -0.120954 1 La py 38 0.090718 1 La fxxy
Vector 44 Occ=0.000000D+00 E= 4.507049D-01
MO Center= -8.6D-02, -4.6D-11, 2.4D-12, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.927132 1 La dxz 21 -2.097588 1 La dxz
33 -1.541513 1 La dxz 26 1.155352 1 La dxy
20 -0.827927 1 La dxy 32 -0.608442 1 La dxy
63 0.232739 2 N pz 55 -0.152388 2 N pz
39 0.150225 1 La fxxz 18 -0.130572 1 La pz
Vector 45 Occ=0.000000D+00 E= 5.317137D-01
MO Center= 1.4D+00, -2.9D-10, 1.2D-10, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 6.213341 2 N s 56 -5.918460 2 N s
13 -5.527868 1 La px 52 2.564417 2 N s
40 2.416543 1 La fxyy 42 2.399237 1 La fxzz
10 2.286025 1 La px 25 -1.871040 1 La dxx
16 -1.829578 1 La px 70 1.472579 2 N dxx
Vector 46 Occ=0.000000D+00 E= 6.445203D-01
MO Center= 8.9D-01, -1.1D-09, 4.3D-10, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 11.442267 2 N s 13 -9.439933 1 La px
60 -4.642201 2 N s 42 4.503773 1 La fxzz
40 4.469352 1 La fxyy 25 -3.601478 1 La dxx
10 3.528051 1 La px 52 -3.282514 2 N s
57 -2.855810 2 N px 31 2.039884 1 La dxx
Vector 47 Occ=0.000000D+00 E= 6.594630D-01
MO Center= 2.2D+00, 9.2D-10, -3.7D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.788761 2 N py 62 -1.318744 2 N py
26 -1.053289 1 La dxy 32 0.991417 1 La dxy
54 -0.781665 2 N py 59 -0.706027 2 N pz
38 -0.645683 1 La fxxy 63 0.520511 2 N pz
17 0.466743 1 La py 27 0.415735 1 La dxz
Vector 48 Occ=0.000000D+00 E= 6.840377D-01
MO Center= 2.2D+00, -5.2D-11, 7.9D-11, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.778441 2 N pz 63 -1.294713 2 N pz
27 -0.994844 1 La dxz 33 0.952037 1 La dxz
55 -0.793826 2 N pz 58 0.701954 2 N py
39 -0.669750 1 La fxxz 62 -0.511025 2 N py
18 0.452299 1 La pz 26 -0.392666 1 La dxy
Vector 49 Occ=0.000000D+00 E= 6.882171D-01
MO Center= 2.3D+00, 2.9D-10, -1.5D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.616992 1 La px 57 -1.832242 2 N px
40 -1.556763 1 La fxyy 42 -1.525251 1 La fxzz
5 -1.437314 1 La s 61 1.144024 2 N px
37 -1.128705 1 La fxxx 10 -1.118300 1 La px
6 -1.073454 1 La s 53 0.854750 2 N px
Vector 50 Occ=0.000000D+00 E= 7.696115D-01
MO Center= -1.0D-01, 2.2D-11, -9.7D-12, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.421643 1 La py 43 -5.940634 1 La fyyy
45 -5.945304 1 La fyzz 38 -5.656448 1 La fxxy
15 -4.903627 1 La pz 11 -4.387981 1 La py
44 2.338207 1 La fyyz 46 2.348083 1 La fzzz
39 2.232967 1 La fxxz 12 1.732220 1 La pz
Vector 51 Occ=0.000000D+00 E= 7.771273D-01
MO Center= -1.0D-01, -3.4D-13, -2.4D-11, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 12.403049 1 La pz 44 -5.930742 1 La fyyz
46 -5.935463 1 La fzzz 39 -5.659996 1 La fxxz
14 4.896293 1 La py 12 -4.379578 1 La pz
43 -2.340169 1 La fyyy 45 -2.350087 1 La fyzz
38 -2.234369 1 La fxxy 11 -1.728906 1 La py
Vector 52 Occ=0.000000D+00 E= 8.510143D-01
MO Center= 2.0D+00, 1.3D-10, -5.1D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.269189 2 N dyz 41 -0.624125 1 La fxyz
73 0.593780 2 N dyy 75 -0.593716 2 N dzz
40 -0.292195 1 La fxyy 42 0.291753 1 La fxzz
29 -0.228956 1 La dyz 23 0.120190 1 La dyz
28 -0.107076 1 La dyy 30 0.107133 1 La dzz
Vector 53 Occ=0.000000D+00 E= 8.516381D-01
MO Center= 2.0D+00, 1.1D-10, -4.1D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.721906 1 La px 74 -1.182477 2 N dyz
40 -1.049888 1 La fxyy 73 0.740288 2 N dyy
56 -0.618250 2 N s 10 -0.614880 1 La px
41 0.580096 1 La fxyz 37 -0.567185 1 La fxxx
75 -0.523530 2 N dzz 42 -0.429893 1 La fxzz
Vector 54 Occ=0.000000D+00 E= 9.131467D-01
MO Center= 2.6D-01, 6.5D-12, -2.7D-12, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 20.726099 1 La px 42 -9.028334 1 La fxzz
40 -8.975107 1 La fxyy 37 -8.359366 1 La fxxx
10 -7.502562 1 La px 60 -4.751047 2 N s
5 1.916361 1 La s 61 1.517109 2 N px
25 1.299080 1 La dxx 31 1.198589 1 La dxx
Vector 55 Occ=0.000000D+00 E= 1.005353D+00
MO Center= -2.5D-01, 4.5D-12, 5.2D-13, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 26.195034 1 La s 25 -8.265413 1 La dxx
28 -7.656512 1 La dyy 30 -7.660873 1 La dzz
3 -6.745282 1 La s 34 -4.141303 1 La dyy
36 -4.138554 1 La dzz 31 -3.961445 1 La dxx
6 2.933364 1 La s 19 -1.251948 1 La dxx
Vector 56 Occ=0.000000D+00 E= 1.058767D+00
MO Center= 1.7D+00, 1.3D-11, -4.9D-12, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.835387 2 N dxy 38 1.621984 1 La fxxy
26 1.102564 1 La dxy 72 -0.724430 2 N dxz
39 -0.640201 1 La fxxz 58 -0.590124 2 N py
27 -0.435184 1 La dxz 32 -0.283027 1 La dxy
59 0.232923 2 N pz 20 -0.180565 1 La dxy
Vector 57 Occ=0.000000D+00 E= 1.085282D+00
MO Center= 1.7D+00, -4.7D-11, 1.8D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.838593 2 N dxz 39 1.580332 1 La fxxz
27 1.087681 1 La dxz 71 0.725696 2 N dxy
38 0.623758 1 La fxxy 59 -0.595316 2 N pz
26 0.429310 1 La dxy 33 -0.279859 1 La dxz
58 -0.234972 2 N py 21 -0.170166 1 La dxz
Vector 58 Occ=0.000000D+00 E= 1.517590D+00
MO Center= 1.5D+00, -3.3D-11, 1.2D-11, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.925761 2 N s 4 -4.443487 1 La s
3 3.459925 1 La s 57 -3.209382 2 N px
37 -2.316758 1 La fxxx 52 -2.155297 2 N s
60 -1.694460 2 N s 25 -1.638517 1 La dxx
75 -1.634483 2 N dzz 73 -1.616879 2 N dyy
Vector 59 Occ=0.000000D+00 E= 1.935459D+00
MO Center= 2.1D+00, -2.0D-11, 8.1D-12, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 11.341247 2 N s 60 -4.559274 2 N s
73 -3.303295 2 N dyy 75 -3.310549 2 N dzz
70 -3.033306 2 N dxx 52 -2.520439 2 N s
16 1.275953 1 La px 5 0.986433 1 La s
31 0.974580 1 La dxx 61 0.837694 2 N px
Vector 60 Occ=0.000000D+00 E= 3.544876D+00
MO Center= 2.1D+00, 3.6D-11, -1.4D-11, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.501874 2 N py 50 -1.206196 2 N py
58 -0.976660 2 N py 55 -0.592792 2 N pz
62 0.503274 2 N py 51 0.476088 2 N pz
59 0.385489 2 N pz 14 0.326594 1 La py
32 -0.289921 1 La dxy 26 0.276724 1 La dxy
Vector 61 Occ=0.000000D+00 E= 3.583741D+00
MO Center= 2.1D+00, 9.4D-13, -5.2D-13, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.500193 2 N pz 51 -1.206561 2 N pz
59 -0.971419 2 N pz 54 0.592129 2 N py
63 0.499909 2 N pz 50 -0.476232 2 N py
58 -0.383421 2 N py 15 0.324406 1 La pz
33 -0.287632 1 La dxz 27 0.274033 1 La dxz
Vector 62 Occ=0.000000D+00 E= 3.638852D+00
MO Center= 2.1D+00, -1.9D-11, 7.6D-12, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.752359 1 La s 3 -2.038362 1 La s
13 1.968323 1 La px 5 1.743090 1 La s
53 -1.669265 2 N px 49 1.293567 2 N px
57 1.286846 2 N px 56 -1.199239 2 N s
22 -1.086691 1 La dyy 24 -1.086798 1 La dzz
Vector 63 Occ=0.000000D+00 E= 4.313457D+00
MO Center= -9.7D-02, -8.8D-13, -9.0D-13, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 38.387526 1 La s 3 -21.199125 1 La s
5 12.745720 1 La s 22 -10.465683 1 La dyy
24 -10.466428 1 La dzz 19 -10.411445 1 La dxx
2 -4.916001 1 La s 28 -4.480204 1 La dyy
30 -4.479363 1 La dzz 25 -4.282703 1 La dxx
Vector 64 Occ=0.000000D+00 E= 4.472773D+00
MO Center= 2.1D+00, 1.7D-11, -6.8D-12, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.331482 2 N dyz 67 -0.744874 2 N dyy
69 0.679045 2 N dzz 74 -0.632519 2 N dyz
73 0.378223 2 N dyy 75 -0.298208 2 N dzz
56 -0.143798 2 N s 41 0.136384 1 La fxyz
40 -0.111848 1 La fxyy 13 0.106618 1 La px
Vector 65 Occ=0.000000D+00 E= 4.473468D+00
MO Center= 2.1D+00, 1.7D-11, -6.9D-12, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.425741 2 N dyz 74 -0.677222 2 N dyz
67 0.666593 2 N dyy 69 -0.666593 2 N dzz
73 -0.316629 2 N dyy 75 0.316629 2 N dzz
41 0.146041 1 La fxyz 40 0.068280 1 La fxyy
42 -0.068280 1 La fxzz 29 0.047506 1 La dyz
Vector 66 Occ=0.000000D+00 E= 4.594218D+00
MO Center= 2.1D+00, 7.7D-12, -3.1D-12, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.845543 2 N dxy 71 -1.069174 2 N dxy
66 -0.728439 2 N dxz 72 0.422005 2 N dxz
26 -0.351139 1 La dxy 14 -0.329753 1 La py
38 -0.321463 1 La fxxy 58 0.188251 2 N py
43 0.171028 1 La fyyy 45 0.171051 1 La fyzz
Vector 67 Occ=0.000000D+00 E= 4.631953D+00
MO Center= 2.1D+00, -1.1D-11, 7.2D-12, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.845601 2 N dxz 72 -1.066241 2 N dxz
65 0.728462 2 N dxy 71 -0.420847 2 N dxy
27 -0.349497 1 La dxz 15 -0.328345 1 La pz
39 -0.319878 1 La fxxz 59 0.188379 2 N pz
44 0.170237 1 La fyyz 46 0.170258 1 La fzzz
Vector 68 Occ=0.000000D+00 E= 4.889076D+00
MO Center= 2.1D+00, -1.2D-11, 3.9D-12, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.389014 2 N s 4 -2.248975 1 La s
13 -1.885652 1 La px 57 -1.504291 2 N px
25 -1.320710 1 La dxx 64 -1.183898 2 N dxx
3 1.102853 1 La s 75 -1.056119 2 N dzz
73 -1.023202 2 N dyy 52 -1.004332 2 N s
Vector 69 Occ=0.000000D+00 E= 1.238592D+01
MO Center= 2.1D+00, 8.1D-12, 8.0D-12, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 7.068472 2 N s 56 5.583670 2 N s
64 -3.204741 2 N dxx 67 -3.196977 2 N dyy
69 -3.198463 2 N dzz 73 -2.411043 2 N dyy
75 -2.410337 2 N dzz 70 -2.391144 2 N dxx
60 -1.866105 2 N s 48 -1.847350 2 N s
Vector 70 Occ=0.000000D+00 E= 1.324069D+01
MO Center= -1.2D-01, -4.2D-12, 1.6D-12, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.542895 1 La py 38 -2.848149 1 La fxxy
43 -2.846036 1 La fyyy 45 -2.846023 1 La fyzz
8 -2.609258 1 La py 15 -1.793062 1 La pz
11 1.699585 1 La py 39 1.124153 1 La fxxz
44 1.123340 1 La fyyz 46 1.123310 1 La fzzz
Vector 71 Occ=0.000000D+00 E= 1.324413D+01
MO Center= -1.2D-01, -3.9D-12, -9.9D-12, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 4.541763 1 La pz 39 -2.847560 1 La fxxz
44 -2.845488 1 La fyyz 46 -2.845473 1 La fzzz
9 -2.609309 1 La pz 14 1.792615 1 La py
12 1.699948 1 La pz 38 -1.123920 1 La fxxy
43 -1.123105 1 La fyyy 45 -1.123077 1 La fyzz
Vector 72 Occ=0.000000D+00 E= 1.336336D+01
MO Center= -1.2D-01, -4.6D-13, -1.5D-13, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 6.493297 1 La px 40 -3.670929 1 La fxyy
42 -3.670906 1 La fxzz 37 -3.629363 1 La fxxx
7 -2.808413 1 La px 10 1.242426 1 La px
60 -0.950721 2 N s 5 0.935603 1 La s
61 0.340457 2 N px 56 0.256630 2 N s
Vector 73 Occ=0.000000D+00 E= 1.727041D+01
MO Center= -1.2D-01, 5.0D-13, 5.2D-13, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 32.656996 1 La s 3 -14.538319 1 La s
2 -11.002900 1 La s 19 -9.119291 1 La dxx
22 -9.137785 1 La dyy 24 -9.137820 1 La dzz
1 6.828409 1 La s 5 6.255780 1 La s
28 -2.322203 1 La dyy 30 -2.322172 1 La dzz
Vector 74 Occ=0.000000D+00 E= 3.542219D+01
MO Center= -1.2D-01, 3.0D-16, 3.2D-16, r^2= 8.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 15.027122 1 La s 2 -6.707159 1 La s
3 -6.374894 1 La s 1 5.620978 1 La s
19 -4.220653 1 La dxx 22 -4.227812 1 La dyy
24 -4.227816 1 La dzz 5 2.583014 1 La s
28 -0.971139 1 La dyy 30 -0.971134 1 La dzz
Vector 75 Occ=0.000000D+00 E= 4.875849D+01
MO Center= 2.1D+00, 7.8D-15, -6.0D-15, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.124289 2 N s 52 5.227831 2 N s
48 -4.319592 2 N s 47 2.608726 2 N s
64 -2.458011 2 N dxx 67 -2.455284 2 N dyy
69 -2.455243 2 N dzz 70 -2.432107 2 N dxx
73 -2.441214 2 N dyy 75 -2.441197 2 N dzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.413626D+01
MO Center= 2.1D+00, -2.0D-14, 3.5D-14, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.559798 2 N s 48 0.457134 2 N s
56 0.041785 2 N s
Vector 2 Occ=1.000000D+00 E=-1.652140D+00
MO Center= -1.4D-01, 1.5D-12, -7.8D-13, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.054175 1 La s 3 -0.986799 1 La s
1 -0.484347 1 La s 4 -0.351474 1 La s
Vector 3 Occ=1.000000D+00 E=-1.031189D+00
MO Center= -1.4D-01, -7.9D-12, 3.2D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.473554 1 La py 8 0.324457 1 La py
12 -0.186912 1 La pz 14 0.169783 1 La py
9 -0.128064 1 La pz 15 -0.067013 1 La pz
Vector 4 Occ=1.000000D+00 E=-1.025593D+00
MO Center= -1.4D-01, -1.5D-12, 8.9D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.472220 1 La pz 9 0.323957 1 La pz
11 0.186386 1 La py 15 0.171911 1 La pz
8 0.127866 1 La py 14 0.067853 1 La py
Vector 5 Occ=1.000000D+00 E=-1.014759D+00
MO Center= -1.3D-03, 6.2D-12, -6.8D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.503315 1 La px 7 0.332189 1 La px
13 0.117547 1 La px 52 0.106805 2 N s
56 0.065774 2 N s 42 0.042191 1 La fxzz
40 0.039354 1 La fxyy 53 -0.038426 2 N px
48 -0.037718 2 N s 57 -0.031450 2 N px
Vector 6 Occ=1.000000D+00 E=-7.122577D-01
MO Center= 1.8D+00, 1.7D-12, 1.5D-12, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.570390 2 N s 56 0.357954 2 N s
48 -0.187516 2 N s 3 -0.169603 1 La s
10 -0.163853 1 La px 47 -0.124163 2 N s
2 0.122187 1 La s 7 -0.106145 1 La px
19 0.084864 1 La dxx 13 -0.081075 1 La px
Vector 7 Occ=1.000000D+00 E=-3.533379D-01
MO Center= 1.4D+00, -5.7D-12, -3.8D-11, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.476242 1 La dxz 27 0.399447 1 La dxz
55 0.298430 2 N pz 59 0.286396 2 N pz
51 0.204626 2 N pz 20 0.187973 1 La dxy
26 0.157662 1 La dxy 54 0.117791 2 N py
58 0.113041 2 N py 33 0.103625 1 La dxz
Vector 8 Occ=1.000000D+00 E=-3.520843D-01
MO Center= 1.4D+00, 5.4D-10, -1.7D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -0.346879 2 N px 19 0.323463 1 La dxx
25 0.278877 1 La dxx 57 -0.271801 2 N px
49 -0.236523 2 N px 22 -0.190268 1 La dyy
56 -0.181936 2 N s 3 -0.171874 1 La s
24 -0.160226 1 La dzz 60 -0.152389 2 N s
Vector 9 Occ=0.000000D+00 E=-3.363037D-01
MO Center= 1.2D+00, -5.6D-10, 2.2D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.544900 1 La dxy 26 0.447365 1 La dxy
54 0.270109 2 N py 58 0.263320 2 N py
21 -0.215073 1 La dxz 50 0.184338 2 N py
27 -0.176576 1 La dxz 32 0.125260 1 La dxy
55 -0.106613 2 N pz 59 -0.103932 2 N pz
Vector 10 Occ=0.000000D+00 E=-2.954779D-01
MO Center= -1.5D-01, -5.3D-11, 2.1D-11, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.639111 1 La dyz 29 0.531057 1 La dyz
22 -0.354989 1 La dyy 28 -0.332633 1 La dyy
24 0.324106 1 La dzz 30 0.231682 1 La dzz
35 0.162580 1 La dyz 5 -0.157369 1 La s
3 0.150173 1 La s 2 -0.113217 1 La s
Vector 11 Occ=0.000000D+00 E=-2.953623D-01
MO Center= -1.5D-01, -6.6D-11, 2.4D-11, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.697757 1 La dyz 29 0.577483 1 La dyz
22 0.328263 1 La dyy 24 -0.328167 1 La dzz
28 0.271819 1 La dyy 30 -0.271494 1 La dzz
35 0.181034 1 La dyz 34 0.085198 1 La dyy
36 -0.085095 1 La dzz 41 -0.071213 1 La fxyz
Vector 12 Occ=0.000000D+00 E=-2.883532D-01
MO Center= -4.1D-01, -2.7D-11, 3.0D-12, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.749321 1 La s 3 -0.599378 1 La s
2 0.446378 1 La s 30 0.249257 1 La dzz
13 -0.244590 1 La px 1 -0.195743 1 La s
19 -0.164166 1 La dxx 24 0.157931 1 La dzz
60 -0.154282 2 N s 23 0.147458 1 La dyz
Vector 13 Occ=0.000000D+00 E=-2.384262D-01
MO Center= -4.5D-02, 9.3D-11, -4.5D-11, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.664852 1 La dxz 27 0.594166 1 La dxz
15 -0.499191 1 La pz 33 0.378027 1 La dxz
12 0.344896 1 La pz 20 0.262419 1 La dxy
59 -0.243207 2 N pz 26 0.234520 1 La dxy
55 -0.212725 2 N pz 14 -0.197025 1 La py
Vector 14 Occ=0.000000D+00 E=-2.292316D-01
MO Center= 5.0D-02, 9.0D-10, -3.6D-10, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 -0.610815 1 La dxy 14 0.579981 1 La py
26 -0.538251 1 La dxy 11 -0.393940 1 La py
32 -0.360204 1 La dxy 58 0.256220 2 N py
17 0.240933 1 La py 21 0.241091 1 La dxz
15 -0.228932 1 La pz 54 0.218280 2 N py
Vector 15 Occ=0.000000D+00 E=-2.049650D-01
MO Center= -9.1D-01, -4.3D-10, 1.6D-10, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.642609 1 La s 60 -0.501983 2 N s
31 0.419875 1 La dxx 10 0.390313 1 La px
16 -0.267357 1 La px 57 0.234095 2 N px
61 0.231961 2 N px 19 0.225563 1 La dxx
13 -0.213236 1 La px 25 0.208586 1 La dxx
Vector 16 Occ=0.000000D+00 E=-1.619317D-01
MO Center= 1.0D-01, -5.3D-11, -4.4D-11, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.852924 1 La pz 15 0.831842 1 La pz
12 -0.539164 1 La pz 39 -0.405410 1 La fxxz
21 0.354116 1 La dxz 17 0.336634 1 La py
14 0.328272 1 La py 27 0.282936 1 La dxz
46 -0.226657 1 La fzzz 44 -0.222811 1 La fyyz
Vector 17 Occ=0.000000D+00 E=-1.585377D-01
MO Center= 1.9D-01, 7.9D-11, -5.4D-11, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.860973 1 La py 17 0.845117 1 La py
11 -0.542625 1 La py 38 -0.449335 1 La fxxy
20 0.382462 1 La dxy 15 -0.339844 1 La pz
18 -0.333545 1 La pz 26 0.300948 1 La dxy
45 -0.229367 1 La fyzz 43 -0.225193 1 La fyyy
Vector 18 Occ=0.000000D+00 E=-1.011969D-01
MO Center= 1.6D+00, 4.3D-10, -1.9D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.598446 1 La px 60 -1.499757 2 N s
6 1.486384 1 La s 5 1.194099 1 La s
13 0.728730 1 La px 4 -0.565392 1 La s
34 -0.421769 1 La dyy 36 -0.403788 1 La dzz
30 -0.390400 1 La dzz 28 -0.376714 1 La dyy
Vector 19 Occ=0.000000D+00 E=-8.021123D-02
MO Center= -1.6D+00, 2.6D-11, -3.3D-11, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.797479 1 La s 60 1.995597 2 N s
31 -1.968085 1 La dxx 16 -1.360009 1 La px
4 -1.214041 1 La s 34 -1.032352 1 La dyy
36 -1.010162 1 La dzz 25 -0.829805 1 La dxx
30 -0.714587 1 La dzz 28 -0.705823 1 La dyy
Vector 20 Occ=0.000000D+00 E=-3.613894D-02
MO Center= -2.3D-01, 4.2D-09, -1.6D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.207190 1 La dxz 32 0.871203 1 La dxy
27 -0.765530 1 La dxz 21 -0.443591 1 La dxz
26 -0.302164 1 La dxy 63 -0.231451 2 N pz
18 0.220961 1 La pz 20 -0.175089 1 La dxy
39 -0.122171 1 La fxxz 15 0.119652 1 La pz
Vector 21 Occ=0.000000D+00 E=-3.578235D-02
MO Center= -1.2D-01, -4.2D-09, 1.6D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.504505 1 La dyz 34 0.702624 1 La dyy
36 -0.702442 1 La dzz 29 -0.570462 1 La dyz
23 -0.398390 1 La dyz 28 -0.266334 1 La dyy
30 0.266437 1 La dzz 22 -0.186026 1 La dyy
24 0.186023 1 La dzz
Vector 22 Occ=0.000000D+00 E=-3.468365D-02
MO Center= -1.3D-01, 9.5D-10, -3.8D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.402692 1 La dyz 36 0.786417 1 La dzz
34 -0.715562 1 La dyy 29 -0.530071 1 La dyz
23 -0.371527 1 La dyz 28 0.335059 1 La dyy
30 -0.232548 1 La dzz 22 0.206117 1 La dyy
24 -0.191698 1 La dzz 31 0.156030 1 La dxx
Vector 23 Occ=0.000000D+00 E=-3.056580D-02
MO Center= -2.7D-01, -1.6D-09, 6.2D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.230956 1 La dxy 33 -0.880583 1 La dxz
26 -0.753149 1 La dxy 20 -0.444505 1 La dxy
27 0.297276 1 La dxz 62 -0.260067 2 N py
17 0.225740 1 La py 14 0.179575 1 La py
21 0.175452 1 La dxz 38 -0.151837 1 La fxxy
Vector 24 Occ=0.000000D+00 E=-1.270000D-02
MO Center= -6.2D-01, 4.5D-10, -1.9D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.882593 1 La s 13 1.416974 1 La px
36 -1.411462 1 La dzz 6 1.371980 1 La s
34 -1.342141 1 La dyy 25 -1.037596 1 La dxx
4 -1.014405 1 La s 31 0.913642 1 La dxx
10 -0.684081 1 La px 56 -0.665437 2 N s
Vector 25 Occ=0.000000D+00 E= 1.646129D-02
MO Center= 2.1D+00, 1.8D-11, -2.3D-11, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.195123 1 La s 4 -3.595640 1 La s
6 3.325151 1 La s 60 -2.454111 2 N s
34 -2.365029 1 La dyy 36 -2.338903 1 La dzz
31 -2.248026 1 La dxx 61 1.917377 2 N px
25 -1.898281 1 La dxx 30 -1.731546 1 La dzz
Vector 26 Occ=0.000000D+00 E= 5.335862D-02
MO Center= 5.4D-01, 2.5D-09, -1.0D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.807889 1 La s 6 6.398621 1 La s
4 -5.649298 1 La s 34 -4.036364 1 La dyy
36 -4.023679 1 La dzz 31 -3.832400 1 La dxx
28 -2.663130 1 La dyy 30 -2.666768 1 La dzz
25 -2.409924 1 La dxx 13 -1.127861 1 La px
Vector 27 Occ=0.000000D+00 E= 5.563769D-02
MO Center= 2.1D+00, 1.3D-11, 4.5D-11, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.189469 2 N pz 33 -1.976784 1 La dxz
18 -1.041547 1 La pz 62 0.864206 2 N py
32 -0.780256 1 La dxy 15 -0.595664 1 La pz
59 -0.489357 2 N pz 17 -0.411137 1 La py
39 0.334814 1 La fxxz 12 0.236758 1 La pz
Vector 28 Occ=0.000000D+00 E= 6.113196D-02
MO Center= 2.1D+00, -2.6D-09, 1.0D-09, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.124812 2 N py 32 -1.897824 1 La dxy
14 -1.836611 1 La py 63 -0.838665 2 N pz
17 -0.795471 1 La py 11 0.781918 1 La py
33 0.749075 1 La dxz 38 0.737778 1 La fxxy
15 0.725254 1 La pz 45 0.559571 1 La fyzz
Vector 29 Occ=0.000000D+00 E= 6.412993D-02
MO Center= 7.5D-01, 4.3D-08, -1.9D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 8.059442 2 N s 31 -4.112118 1 La dxx
16 -3.795489 1 La px 56 -3.287915 2 N s
4 -2.443655 1 La s 5 1.580676 1 La s
6 1.488741 1 La s 34 -1.263618 1 La dyy
36 -1.251704 1 La dzz 28 -1.133169 1 La dyy
Vector 30 Occ=0.000000D+00 E= 6.435902D-02
MO Center= -1.5D-01, -4.4D-08, 1.7D-08, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.402395 1 La py 11 -2.823960 1 La py
15 -2.512696 1 La pz 38 -2.163879 1 La fxxy
43 -2.051360 1 La fyyy 45 -2.060191 1 La fyzz
17 -1.289269 1 La py 12 1.108304 1 La pz
39 0.849269 1 La fxxz 46 0.810525 1 La fzzz
Vector 31 Occ=0.000000D+00 E= 6.451368D-02
MO Center= -1.9D-01, 6.5D-10, 1.8D-09, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.681211 1 La pz 12 -2.941991 1 La pz
14 2.623389 1 La py 39 -2.241490 1 La fxxz
44 -2.144405 1 La fyyz 46 -2.153153 1 La fzzz
11 -1.155170 1 La py 18 -1.098370 1 La pz
38 -0.880099 1 La fxxy 45 -0.858457 1 La fyzz
Vector 32 Occ=0.000000D+00 E= 2.324848D-01
MO Center= 7.6D-01, -1.1D-11, 7.9D-12, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 11.305121 1 La px 5 11.098747 1 La s
60 -6.780254 2 N s 10 -4.544048 1 La px
37 -3.863134 1 La fxxx 4 -3.215567 1 La s
40 -3.217441 1 La fxyy 42 -2.826482 1 La fxzz
61 2.633096 2 N px 16 1.790832 1 La px
Vector 33 Occ=0.000000D+00 E= 2.331823D-01
MO Center= -1.2D-01, 1.3D-11, -5.4D-12, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.146920 1 La fyyz 45 0.984456 1 La fyzz
46 -0.681596 1 La fzzz 43 -0.418780 1 La fyyy
14 0.104417 1 La py 38 0.086004 1 La fxxy
32 0.045501 1 La dxy 11 -0.043044 1 La py
15 -0.039334 1 La pz 39 -0.032041 1 La fxxz
Vector 34 Occ=0.000000D+00 E= 2.332132D-01
MO Center= -1.2D-01, 3.1D-11, -1.1D-11, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.097804 1 La fyzz 44 -1.114961 1 La fyyz
43 -0.730498 1 La fyyy 46 0.288183 1 La fzzz
39 0.096012 1 La fxxz 15 0.087558 1 La pz
33 0.045780 1 La dxz 12 -0.036148 1 La pz
38 0.036128 1 La fxxy 14 0.032670 1 La py
Vector 35 Occ=0.000000D+00 E= 2.423042D-01
MO Center= -6.8D-02, -4.5D-11, 1.8D-11, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.786492 1 La fxyz 40 1.305450 1 La fxyy
42 -1.306520 1 La fxzz 74 0.100159 2 N dyz
23 0.051575 1 La dyz 73 0.046933 2 N dyy
75 -0.046949 2 N dzz 29 -0.027914 1 La dyz
Vector 36 Occ=0.000000D+00 E= 2.430369D-01
MO Center= -5.4D-02, -4.6D-11, 1.5D-11, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.586750 1 La fxyz 42 1.801845 1 La fxzz
13 -1.600733 1 La px 5 -1.405614 1 La s
40 -0.957604 1 La fxyy 60 0.862347 2 N s
10 0.644154 1 La px 37 0.561184 1 La fxxx
4 0.392050 1 La s 61 -0.344802 2 N px
Vector 37 Occ=0.000000D+00 E= 2.914855D-01
MO Center= 3.8D-02, 7.1D-12, -2.0D-13, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.177396 1 La fxxz 38 0.859497 1 La fxxy
33 0.725231 1 La dxz 46 -0.655182 1 La fzzz
44 -0.579506 1 La fyyz 63 -0.403097 2 N pz
45 -0.370833 1 La fyzz 27 -0.307441 1 La dxz
32 0.286278 1 La dxy 15 0.273150 1 La pz
Vector 38 Occ=0.000000D+00 E= 2.959834D-01
MO Center= 2.5D-02, 5.1D-11, -2.0D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.085842 1 La fxxy 39 -0.823379 1 La fxxz
45 -0.785302 1 La fyzz 32 0.735325 1 La dxy
43 -0.711499 1 La fyyy 14 0.513866 1 La py
62 -0.383408 2 N py 26 -0.338989 1 La dxy
46 0.326993 1 La fzzz 33 -0.290263 1 La dxz
Vector 39 Occ=0.000000D+00 E= 2.976518D-01
MO Center= -1.2D-01, -5.9D-11, 2.2D-11, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.592611 1 La s 4 -16.153795 1 La s
25 -8.894194 1 La dxx 28 -8.581236 1 La dyy
30 -8.573262 1 La dzz 31 -6.934700 1 La dxx
34 -6.826636 1 La dyy 36 -6.832239 1 La dzz
6 6.065385 1 La s 3 2.692408 1 La s
Vector 40 Occ=0.000000D+00 E= 3.934044D-01
MO Center= -4.7D-01, 2.1D-11, -8.4D-12, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.741522 1 La s 31 -2.235276 1 La dxx
60 2.244916 2 N s 4 -1.743760 1 La s
13 -1.726538 1 La px 28 -1.692045 1 La dyy
30 -1.505472 1 La dzz 40 1.403595 1 La fxyy
42 1.404598 1 La fxzz 56 -1.212695 2 N s
Vector 41 Occ=0.000000D+00 E= 4.233607D-01
MO Center= -1.1D-01, 3.2D-11, -7.6D-12, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.255950 1 La dyz 23 -1.631275 1 La dyz
35 -1.074931 1 La dyz 28 1.066033 1 La dyy
30 -1.067919 1 La dzz 22 -0.771304 1 La dyy
24 0.771765 1 La dzz 34 -0.508710 1 La dyy
36 0.508089 1 La dzz 74 0.041075 2 N dyz
Vector 42 Occ=0.000000D+00 E= 4.237971D-01
MO Center= -1.1D-01, 1.2D-11, -1.7D-12, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.126871 1 La dyz 23 -1.537850 1 La dyz
30 1.277246 1 La dzz 35 -1.013716 1 La dyz
28 -0.971031 1 La dyy 24 -0.853308 1 La dzz
22 0.772337 1 La dyy 34 0.582658 1 La dyy
36 -0.488921 1 La dzz 13 0.327554 1 La px
Vector 43 Occ=0.000000D+00 E= 4.500326D-01
MO Center= -8.3D-02, -2.4D-11, 5.4D-12, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.943363 1 La dxz 21 -2.098328 1 La dxz
33 -1.549348 1 La dxz 26 1.161409 1 La dxy
20 -0.827973 1 La dxy 32 -0.611349 1 La dxy
63 0.251611 2 N pz 39 0.198279 1 La fxxz
55 -0.143943 2 N pz 18 -0.138583 1 La pz
Vector 44 Occ=0.000000D+00 E= 4.537910D-01
MO Center= -8.2D-02, -7.7D-11, 3.0D-11, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.963952 1 La dxy 20 -2.093379 1 La dxy
32 -1.566120 1 La dxy 27 -1.169542 1 La dxz
21 0.826021 1 La dxz 33 0.617974 1 La dxz
62 0.275849 2 N py 38 0.232082 1 La fxxy
14 0.170216 1 La py 17 -0.148800 1 La py
Vector 45 Occ=0.000000D+00 E= 5.466435D-01
MO Center= 1.3D+00, 5.6D-11, -1.5D-11, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 6.118015 1 La px 60 -5.812379 2 N s
56 5.109595 2 N s 42 -2.691492 1 La fxzz
40 -2.670236 1 La fxyy 10 -2.506253 1 La px
52 -2.338925 2 N s 25 2.121799 1 La dxx
16 1.694607 1 La px 70 -1.379260 2 N dxx
Vector 46 Occ=0.000000D+00 E= 6.557091D-01
MO Center= 9.8D-01, 2.7D-10, -8.0D-11, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 11.795117 2 N s 13 -9.583524 1 La px
60 -4.871488 2 N s 40 4.566796 1 La fxyy
42 4.557487 1 La fxzz 25 -3.613841 1 La dxx
10 3.575468 1 La px 52 -3.429658 2 N s
57 -2.671525 2 N px 31 1.977762 1 La dxx
Vector 47 Occ=0.000000D+00 E= 6.985219D-01
MO Center= 2.2D+00, 1.5D-11, -1.2D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.768909 2 N pz 63 -1.278829 2 N pz
27 -0.947061 1 La dxz 33 0.923470 1 La dxz
55 -0.802909 2 N pz 39 -0.716043 1 La fxxz
58 0.698191 2 N py 62 -0.504756 2 N py
18 0.439176 1 La pz 26 -0.373808 1 La dxy
Vector 48 Occ=0.000000D+00 E= 7.046541D-01
MO Center= 2.3D+00, 2.9D-10, -1.0D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.095388 1 La px 57 -2.018223 2 N px
56 1.684389 2 N s 42 -1.289765 1 La fxzz
40 -1.267561 1 La fxyy 61 1.237423 2 N px
5 -1.179661 1 La s 37 -1.071075 1 La fxxx
6 -1.050501 1 La s 10 -0.931916 1 La px
Vector 49 Occ=0.000000D+00 E= 7.145483D-01
MO Center= 2.3D+00, -5.3D-10, 2.1D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.753751 2 N py 62 -1.263932 2 N py
26 -0.889455 1 La dxy 32 0.893196 1 La dxy
54 -0.813519 2 N py 38 -0.780741 1 La fxxy
59 -0.692211 2 N pz 14 0.508243 1 La py
63 0.498877 2 N pz 17 0.422595 1 La py
Vector 50 Occ=0.000000D+00 E= 7.736355D-01
MO Center= -9.6D-02, -2.2D-11, 9.8D-12, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.400364 1 La py 43 -5.926261 1 La fyyy
45 -5.928855 1 La fyzz 38 -5.668350 1 La fxxy
15 -4.906963 1 La pz 11 -4.380407 1 La py
44 2.341248 1 La fyyz 46 2.346723 1 La fzzz
39 2.243021 1 La fxxz 12 1.733372 1 La pz
Vector 51 Occ=0.000000D+00 E= 7.754512D-01
MO Center= -1.0D-01, -7.0D-12, -1.3D-11, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 12.396318 1 La pz 44 -5.929241 1 La fyyz
46 -5.931880 1 La fzzz 39 -5.656319 1 La fxxz
14 4.905404 1 La py 12 -4.377020 1 La pz
43 -2.345672 1 La fyyy 45 -2.351228 1 La fyzz
38 -2.238296 1 La fxxy 11 -1.732054 1 La py
Vector 52 Occ=0.000000D+00 E= 8.975909D-01
MO Center= 2.0D+00, -3.5D-11, 1.2D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.273685 2 N dyz 41 -0.593756 1 La fxyz
73 0.595514 2 N dyy 75 -0.595521 2 N dzz
40 -0.277707 1 La fxyy 42 0.277517 1 La fxzz
29 -0.211123 1 La dyz 23 0.108026 1 La dyz
28 -0.098696 1 La dyy 30 0.098721 1 La dzz
Vector 53 Occ=0.000000D+00 E= 9.030220D-01
MO Center= 2.0D+00, -9.0D-11, 3.5D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.381134 1 La px 42 -1.756357 1 La fxzz
37 -1.299825 1 La fxxx 10 -1.220297 1 La px
40 -1.174940 1 La fxyy 74 1.176096 2 N dyz
60 -0.663819 2 N s 75 0.657640 2 N dzz
73 -0.600074 2 N dyy 41 -0.543688 1 La fxyz
Vector 54 Occ=0.000000D+00 E= 9.197357D-01
MO Center= 2.6D-01, -2.3D-11, 8.6D-12, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 20.411150 1 La px 40 -8.911731 1 La fxyy
42 -8.813494 1 La fxzz 37 -8.305158 1 La fxxx
10 -7.389885 1 La px 60 -4.769799 2 N s
5 2.871214 1 La s 61 1.523173 2 N px
31 1.051269 1 La dxx 16 1.003878 1 La px
Vector 55 Occ=0.000000D+00 E= 1.006681D+00
MO Center= -2.1D-01, -4.3D-13, -1.8D-13, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 26.118197 1 La s 25 -8.284675 1 La dxx
28 -7.668139 1 La dyy 30 -7.672095 1 La dzz
3 -6.776418 1 La s 34 -4.148095 1 La dyy
36 -4.148608 1 La dzz 31 -4.009996 1 La dxx
6 2.951425 1 La s 19 -1.249720 1 La dxx
Vector 56 Occ=0.000000D+00 E= 1.096025D+00
MO Center= 1.7D+00, 1.5D-11, -5.7D-12, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.840778 2 N dxz 39 1.547759 1 La fxxz
27 1.078457 1 La dxz 71 0.726546 2 N dxy
38 0.610882 1 La fxxy 59 -0.598371 2 N pz
26 0.425663 1 La dxy 33 -0.277888 1 La dxz
58 -0.236174 2 N py 21 -0.164104 1 La dxz
Vector 57 Occ=0.000000D+00 E= 1.104898D+00
MO Center= 1.8D+00, 5.1D-11, -2.0D-11, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.840530 2 N dxy 38 1.550267 1 La fxxy
26 1.076408 1 La dxy 72 -0.726447 2 N dxz
39 -0.611893 1 La fxxz 58 -0.609329 2 N py
27 -0.424852 1 La dxz 32 -0.280368 1 La dxy
59 0.240499 2 N pz 54 0.171099 2 N py
Vector 58 Occ=0.000000D+00 E= 1.538887D+00
MO Center= 1.5D+00, -1.8D-12, 4.9D-13, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.901143 2 N s 4 -4.420576 1 La s
3 3.419698 1 La s 57 -3.202894 2 N px
37 -2.269912 1 La fxxx 52 -2.165145 2 N s
60 -1.672546 2 N s 25 -1.653321 1 La dxx
73 -1.629506 2 N dyy 75 -1.617641 2 N dzz
Vector 59 Occ=0.000000D+00 E= 1.972457D+00
MO Center= 2.1D+00, 4.9D-12, -2.2D-12, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 11.228189 2 N s 60 -4.499628 2 N s
73 -3.285752 2 N dyy 75 -3.285622 2 N dzz
70 -3.014042 2 N dxx 52 -2.474397 2 N s
16 1.258721 1 La px 5 0.973089 1 La s
31 0.959601 1 La dxx 61 0.824045 2 N px
Vector 60 Occ=0.000000D+00 E= 3.607379D+00
MO Center= 2.1D+00, 1.7D-14, -1.9D-15, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.498472 2 N pz 51 -1.207076 2 N pz
59 -0.967651 2 N pz 54 0.591461 2 N py
63 0.497589 2 N pz 50 -0.476444 2 N py
58 -0.381941 2 N py 15 0.322354 1 La pz
33 -0.286080 1 La dxz 27 0.272235 1 La dxz
Vector 61 Occ=0.000000D+00 E= 3.631367D+00
MO Center= 2.1D+00, -4.6D-11, 1.8D-11, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.495180 2 N py 50 -1.208382 2 N py
58 -0.962961 2 N py 55 -0.590162 2 N pz
62 0.495032 2 N py 51 0.476960 2 N pz
59 0.380090 2 N pz 14 0.318948 1 La py
32 -0.284152 1 La dxy 26 0.269615 1 La dxy
Vector 62 Occ=0.000000D+00 E= 3.659776D+00
MO Center= 2.1D+00, 4.2D-11, -1.7D-11, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.920173 1 La s 3 -2.130525 1 La s
13 1.962793 1 La px 5 1.794454 1 La s
53 -1.667399 2 N px 49 1.293390 2 N px
57 1.285527 2 N px 56 -1.213616 2 N s
22 -1.131984 1 La dyy 24 -1.132147 1 La dzz
Vector 63 Occ=0.000000D+00 E= 4.314668D+00
MO Center= -9.5D-02, -1.0D-12, -8.5D-13, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 38.373556 1 La s 3 -21.192289 1 La s
5 12.737077 1 La s 22 -10.461394 1 La dyy
24 -10.462004 1 La dzz 19 -10.406711 1 La dxx
2 -4.912989 1 La s 28 -4.478104 1 La dyy
30 -4.477674 1 La dzz 25 -4.280823 1 La dxx
Vector 64 Occ=0.000000D+00 E= 4.556853D+00
MO Center= 2.1D+00, -1.3D-11, 4.9D-12, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.425778 2 N dyz 74 -0.672368 2 N dyz
67 0.666613 2 N dyy 69 -0.666612 2 N dzz
73 -0.314362 2 N dyy 75 0.314360 2 N dzz
41 0.143987 1 La fxyz 40 0.067321 1 La fxyy
42 -0.067319 1 La fxzz 29 0.046762 1 La dyz
Vector 65 Occ=0.000000D+00 E= 4.567498D+00
MO Center= 2.1D+00, -2.9D-11, 1.1D-11, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.331223 2 N dyz 69 0.744796 2 N dzz
67 -0.678841 2 N dyy 74 -0.627093 2 N dyz
75 -0.383577 2 N dzz 73 0.287049 2 N dyy
56 0.164330 2 N s 41 0.134149 1 La fxyz
42 0.112587 1 La fxzz 13 -0.111733 1 La px
Vector 66 Occ=0.000000D+00 E= 4.651865D+00
MO Center= 2.1D+00, 1.2D-11, -1.9D-12, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.845648 2 N dxz 72 -1.064191 2 N dxz
65 0.728433 2 N dxy 71 -0.420011 2 N dxy
27 -0.348341 1 La dxz 15 -0.327149 1 La pz
39 -0.318898 1 La fxxz 59 0.188245 2 N pz
44 0.169619 1 La fyyz 46 0.169637 1 La fzzz
Vector 67 Occ=0.000000D+00 E= 4.673047D+00
MO Center= 2.1D+00, 3.0D-11, -1.2D-11, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.845700 2 N dxy 71 -1.062552 2 N dxy
66 -0.728454 2 N dxz 72 0.419364 2 N dxz
26 -0.347416 1 La dxy 14 -0.325773 1 La py
38 -0.318339 1 La fxxy 58 0.188318 2 N py
43 0.168897 1 La fyyy 45 0.168897 1 La fyzz
Vector 68 Occ=0.000000D+00 E= 4.931821D+00
MO Center= 2.1D+00, -4.6D-12, 1.0D-12, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.422831 2 N s 4 -2.226080 1 La s
13 -1.871506 1 La px 57 -1.496047 2 N px
25 -1.313488 1 La dxx 64 -1.186731 2 N dxx
3 1.091524 1 La s 73 -1.071325 2 N dyy
75 -1.035799 2 N dzz 52 -0.994359 2 N s
Vector 69 Occ=0.000000D+00 E= 1.242996D+01
MO Center= 2.1D+00, 8.5D-12, 8.5D-12, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 7.067989 2 N s 56 5.575542 2 N s
64 -3.202883 2 N dxx 67 -3.197739 2 N dyy
69 -3.197342 2 N dzz 73 -2.407856 2 N dyy
75 -2.408014 2 N dzz 70 -2.389775 2 N dxx
60 -1.863675 2 N s 48 -1.845687 2 N s
Vector 70 Occ=0.000000D+00 E= 1.324148D+01
MO Center= -1.2D-01, -4.4D-12, 1.7D-12, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.543167 1 La py 38 -2.848215 1 La fxxy
43 -2.846231 1 La fyyy 45 -2.846244 1 La fyzz
8 -2.609500 1 La py 15 -1.791950 1 La pz
11 1.699792 1 La py 39 1.123414 1 La fxxz
44 1.122617 1 La fyyz 46 1.122639 1 La fzzz
Vector 71 Occ=0.000000D+00 E= 1.324387D+01
MO Center= -1.2D-01, -4.1D-12, -1.0D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 4.542381 1 La pz 39 -2.847926 1 La fxxz
44 -2.845835 1 La fyyz 46 -2.845836 1 La fzzz
9 -2.609544 1 La pz 14 1.791639 1 La py
12 1.700032 1 La pz 38 -1.123300 1 La fxxy
43 -1.122474 1 La fyyy 45 -1.122479 1 La fyzz
Vector 72 Occ=0.000000D+00 E= 1.336365D+01
MO Center= -1.2D-01, -4.5D-13, -1.5D-13, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 6.492917 1 La px 40 -3.670728 1 La fxyy
42 -3.670787 1 La fxzz 37 -3.629071 1 La fxxx
7 -2.808406 1 La px 10 1.242612 1 La px
60 -0.950562 2 N s 5 0.936685 1 La s
61 0.340337 2 N px 56 0.256375 2 N s
Vector 73 Occ=0.000000D+00 E= 1.727060D+01
MO Center= -1.2D-01, 4.9D-13, 5.3D-13, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 32.657762 1 La s 3 -14.538762 1 La s
2 -11.002959 1 La s 19 -9.119467 1 La dxx
22 -9.137985 1 La dyy 24 -9.137998 1 La dzz
1 6.828443 1 La s 5 6.255844 1 La s
28 -2.322276 1 La dyy 30 -2.322270 1 La dzz
Vector 74 Occ=0.000000D+00 E= 3.542235D+01
MO Center= -1.2D-01, -9.0D-17, 1.6D-16, r^2= 8.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 15.027254 1 La s 2 -6.707177 1 La s
3 -6.374966 1 La s 1 5.620989 1 La s
19 -4.220682 1 La dxx 22 -4.227845 1 La dyy
24 -4.227847 1 La dzz 5 2.583011 1 La s
28 -0.971147 1 La dyy 30 -0.971146 1 La dzz
Vector 75 Occ=0.000000D+00 E= 4.878051D+01
MO Center= 2.1D+00, 1.4D-15, -4.5D-15, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.125774 2 N s 52 5.230241 2 N s
48 -4.320256 2 N s 47 2.608585 2 N s
64 -2.459043 2 N dxx 67 -2.456079 2 N dyy
69 -2.456236 2 N dzz 70 -2.432863 2 N dxx
73 -2.441969 2 N dyy 75 -2.441923 2 N dzz
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 17
Alpha electrons : 9
Beta electrons : 8
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 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
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
La 1.95 123 11.0 590
N 0.65 49 12.0 434
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=pbe formula=La1N1 charge=1 mult=2
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 La -0.235060 0.000000 0.000000 -0.062602 -0.000000 -0.000000
2 N 3.964449 0.000000 0.000000 0.062602 0.000000 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 0.36 |
----------------------------------------
| WALL | 0.02 | 0.42 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -85.96034388 -4.5D-02 0.06260 0.06260 0.16573 0.28705 96.8
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 2.22228 0.06260
Restricting large step in mode 1 eval= 2.9D-02 step=-2.1D+00 new=-3.0D-01
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=pbe formula=La1N1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
La Def2-TZVP 14 46 6s4p3d1f
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 17
Alpha electrons : 9
Beta electrons : 8
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 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
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
La 1.95 123 11.0 590
N 0.65 49 12.0 434
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=pbe formula=La1N1 charge=1 mult=2
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-08
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -85.9681329834 2.63D-01 8.22D-02 84.1
2 -85.9728078207 1.08D-02 4.42D-03 87.3
3 -85.9728576856 3.03D-03 1.37D-03 92.3
4 -85.9728628292 1.07D-03 4.90D-04 97.2
5 -85.9728634700 3.83D-04 1.77D-04 101.2
Total DFT energy = -85.972863469975
One electron energy = -162.571105238905
Coulomb energy = 67.761143495315
Exchange-Corr. energy = -10.908980235424
Nuclear repulsion energy = 19.746078509039
Numeric. integr. density = 16.999995980783
Total iterative time = 17.8s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.415222D+01
MO Center= 2.0D+00, -5.2D-13, 2.4D-13, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.559313 2 N s 48 0.456593 2 N s
56 0.047306 2 N s 52 0.026645 2 N s
Vector 2 Occ=1.000000D+00 E=-1.644122D+00
MO Center= -4.4D-02, 3.8D-12, 1.3D-11, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.050011 1 La s 3 -0.979757 1 La s
1 -0.482530 1 La s 4 -0.353404 1 La s
Vector 3 Occ=1.000000D+00 E=-1.032399D+00
MO Center= 2.4D-01, -1.4D-10, 6.1D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.475446 1 La px 7 0.310366 1 La px
52 0.187058 2 N s 56 0.100649 2 N s
13 0.079227 1 La px 48 -0.064432 2 N s
53 -0.058483 2 N px 40 0.050228 1 La fxyy
47 -0.042895 2 N s 57 -0.042163 2 N px
Vector 4 Occ=1.000000D+00 E=-1.024687D+00
MO Center= -4.9D-02, 1.9D-10, -7.1D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.473183 1 La py 8 0.322995 1 La py
12 -0.186767 1 La pz 14 0.164456 1 La py
9 -0.127487 1 La pz 15 -0.064912 1 La pz
Vector 5 Occ=1.000000D+00 E=-1.015011D+00
MO Center= -5.2D-02, -5.7D-12, 5.9D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.470803 1 La pz 9 0.323229 1 La pz
11 0.185828 1 La py 15 0.172121 1 La pz
8 0.127580 1 La py 14 0.067936 1 La py
Vector 6 Occ=1.000000D+00 E=-7.553088D-01
MO Center= 1.6D+00, -2.7D-10, 1.1D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.571528 2 N s 56 0.313026 2 N s
10 -0.243655 1 La px 3 -0.185372 1 La s
48 -0.183732 2 N s 7 -0.154063 1 La px
2 0.148344 1 La s 47 -0.121116 2 N s
19 0.096703 1 La dxx 13 -0.094084 1 La px
Vector 7 Occ=1.000000D+00 E=-4.269863D-01
MO Center= 1.6D+00, -9.0D-10, 3.6D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.357342 2 N py 20 0.348518 1 La dxy
58 0.324606 2 N py 26 0.257476 1 La dxy
50 0.238267 2 N py 55 -0.141044 2 N pz
21 -0.137561 1 La dxz 59 -0.128123 2 N pz
27 -0.101627 1 La dxz 51 -0.094045 2 N pz
Vector 8 Occ=1.000000D+00 E=-3.880287D-01
MO Center= 1.5D+00, -6.4D-11, -1.4D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.409171 1 La dxz 55 0.329199 2 N pz
27 0.315213 1 La dxz 59 0.306707 2 N pz
51 0.223162 2 N pz 20 0.161501 1 La dxy
54 0.129936 2 N py 26 0.124416 1 La dxy
58 0.121058 2 N py 50 0.088083 2 N py
Vector 9 Occ=1.000000D+00 E=-3.764188D-01
MO Center= 1.4D+00, 1.3D-09, -3.5D-10, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.368213 2 N px 19 -0.318392 1 La dxx
57 0.274282 2 N px 25 -0.264207 1 La dxx
49 0.250897 2 N px 56 0.198825 2 N s
3 0.172814 1 La s 22 0.172043 1 La dyy
24 0.163659 1 La dzz 60 0.146167 2 N s
Vector 10 Occ=0.000000D+00 E=-2.909473D-01
MO Center= -1.0D-01, -7.6D-10, 3.0D-10, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.572864 1 La dyz 29 0.487134 1 La dyz
5 -0.352203 1 La s 28 -0.346278 1 La dyy
22 -0.340092 1 La dyy 3 0.291687 1 La s
24 0.272855 1 La dzz 2 -0.218726 1 La s
30 0.174951 1 La dzz 35 0.158534 1 La dyz
Vector 11 Occ=0.000000D+00 E=-2.891520D-01
MO Center= -6.4D-02, -2.8D-10, 1.1D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.690916 1 La dyz 29 0.581839 1 La dyz
22 0.322898 1 La dyy 24 -0.322919 1 La dzz
28 0.271911 1 La dyy 30 -0.271963 1 La dzz
35 0.190174 1 La dyz 34 0.088867 1 La dyy
36 -0.088884 1 La dzz 41 -0.055890 1 La fxyz
Vector 12 Occ=0.000000D+00 E=-2.819554D-01
MO Center= -2.9D-01, -2.2D-10, 1.7D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.740271 1 La s 3 -0.531108 1 La s
2 0.406097 1 La s 23 0.298079 1 La dyz
30 0.282181 1 La dzz 29 0.241515 1 La dyz
24 0.225439 1 La dzz 13 -0.200327 1 La px
1 -0.178300 1 La s 4 -0.175686 1 La s
Vector 13 Occ=0.000000D+00 E=-2.404786D-01
MO Center= -2.3D-01, -7.4D-10, 2.9D-10, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.753332 1 La dxy 26 0.688850 1 La dxy
14 -0.401310 1 La py 32 0.391568 1 La dxy
21 -0.297343 1 La dxz 11 0.291110 1 La py
27 -0.271891 1 La dxz 58 -0.215111 2 N py
54 -0.182907 2 N py 15 0.158400 1 La pz
Vector 14 Occ=0.000000D+00 E=-2.273563D-01
MO Center= -2.4D-01, 1.1D-10, -2.4D-10, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.680871 1 La dxz 27 0.636131 1 La dxz
15 -0.484770 1 La pz 33 0.423941 1 La dxz
12 0.350549 1 La pz 20 0.268742 1 La dxy
26 0.251083 1 La dxy 59 -0.222123 2 N pz
18 -0.208985 1 La pz 14 -0.191339 1 La py
Vector 15 Occ=0.000000D+00 E=-1.907878D-01
MO Center= -1.0D+00, 6.2D-10, -8.4D-11, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.682103 1 La s 60 -0.518919 2 N s
10 0.400786 1 La px 31 0.397664 1 La dxx
16 -0.352620 1 La px 61 0.235635 2 N px
57 0.228301 2 N px 30 -0.209438 1 La dzz
28 -0.200477 1 La dyy 19 0.190365 1 La dxx
Vector 16 Occ=0.000000D+00 E=-1.644383D-01
MO Center= 1.8D-01, 5.1D-10, -2.3D-10, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.940956 1 La py 17 0.859474 1 La py
11 -0.590096 1 La py 38 -0.427465 1 La fxxy
15 -0.371405 1 La pz 18 -0.339237 1 La pz
20 0.318802 1 La dxy 26 0.269063 1 La dxy
45 -0.268285 1 La fyzz 43 -0.262899 1 La fyyy
Vector 17 Occ=0.000000D+00 E=-1.554940D-01
MO Center= 2.5D-01, -3.4D-10, 3.7D-11, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.874042 1 La pz 15 0.816454 1 La pz
12 -0.519885 1 La pz 39 -0.418598 1 La fxxz
21 0.375109 1 La dxz 17 0.344989 1 La py
14 0.322251 1 La py 27 0.323421 1 La dxz
46 -0.220534 1 La fzzz 44 -0.214979 1 La fyyz
Vector 18 Occ=0.000000D+00 E=-1.021388D-01
MO Center= 1.8D+00, -1.7D-09, 6.0D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.717876 1 La s 16 1.463014 1 La px
60 -1.338869 2 N s 5 1.093234 1 La s
13 0.771137 1 La px 4 -0.578972 1 La s
36 -0.526319 1 La dzz 34 -0.491302 1 La dyy
28 -0.431759 1 La dyy 30 -0.419074 1 La dzz
Vector 19 Occ=0.000000D+00 E=-7.561209D-02
MO Center= -1.5D+00, -2.1D-10, 1.1D-10, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.756392 1 La s 60 2.253283 2 N s
31 -2.138141 1 La dxx 16 -1.473167 1 La px
4 -1.259279 1 La s 36 -1.004721 1 La dzz
34 -0.994700 1 La dyy 25 -0.877507 1 La dxx
28 -0.725597 1 La dyy 30 -0.721026 1 La dzz
Vector 20 Occ=0.000000D+00 E=-3.924823D-02
MO Center= -2.6D-02, 1.9D-09, -7.4D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.057660 1 La dxy 33 -0.812163 1 La dxz
26 -0.736599 1 La dxy 20 -0.453717 1 La dxy
27 0.290737 1 La dxz 21 0.179083 1 La dxz
17 0.133987 1 La py 62 -0.098189 2 N py
38 -0.079692 1 La fxxy 58 -0.066576 2 N py
Vector 21 Occ=0.000000D+00 E=-3.485203D-02
MO Center= -7.6D-02, 3.5D-10, 3.9D-11, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.121874 1 La dxz 32 0.837508 1 La dxy
27 -0.764409 1 La dxz 21 -0.454809 1 La dxz
26 -0.301714 1 La dxy 20 -0.179514 1 La dxy
18 0.168257 1 La pz 63 -0.157460 2 N pz
39 -0.089243 1 La fxxz 17 0.066411 1 La py
Vector 22 Occ=0.000000D+00 E=-3.348354D-02
MO Center= -4.4D-02, -8.3D-11, -8.1D-12, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.523552 1 La dyz 34 0.693083 1 La dyy
36 -0.695753 1 La dzz 29 -0.590016 1 La dyz
23 -0.402970 1 La dyz 28 -0.269435 1 La dyy
30 0.268424 1 La dzz 22 -0.183605 1 La dyy
24 0.183723 1 La dzz
Vector 23 Occ=0.000000D+00 E=-3.344456D-02
MO Center= -4.2D-02, 4.9D-11, -1.7D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.387529 1 La dyz 34 -0.867461 1 La dyy
36 0.654747 1 La dzz 29 -0.537250 1 La dyz
23 -0.366766 1 La dyz 30 -0.334866 1 La dzz
28 0.254547 1 La dyy 22 0.205938 1 La dyy
24 -0.196416 1 La dzz 5 0.189891 1 La s
Vector 24 Occ=0.000000D+00 E=-5.621936D-03
MO Center= -8.4D-01, -1.0D-09, 4.5D-10, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.348050 2 N s 6 1.330688 1 La s
36 -1.289883 1 La dzz 34 -1.248075 1 La dyy
56 -1.102682 2 N s 4 -0.985097 1 La s
25 -0.972897 1 La dxx 13 0.961900 1 La px
61 -0.836843 2 N px 10 -0.595257 1 La px
Vector 25 Occ=0.000000D+00 E= 1.182063D-02
MO Center= 2.3D+00, -1.0D-09, 3.6D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.230140 1 La s 4 -3.462388 1 La s
6 3.175937 1 La s 60 -2.929129 2 N s
36 -2.399222 1 La dzz 34 -2.366100 1 La dyy
25 -2.028246 1 La dxx 61 2.017680 2 N px
31 -1.841261 1 La dxx 28 -1.535117 1 La dyy
Vector 26 Occ=0.000000D+00 E= 4.598789D-02
MO Center= 1.7D+00, -1.1D-08, 4.4D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -2.362907 2 N py 32 2.277047 1 La dxy
17 1.403993 1 La py 63 0.932646 2 N pz
33 -0.898757 1 La dxz 18 -0.554159 1 La pz
58 0.454205 2 N py 14 -0.448463 1 La py
26 -0.274607 1 La dxy 11 0.241666 1 La py
Vector 27 Occ=0.000000D+00 E= 5.238848D-02
MO Center= 1.2D+00, 1.2D-08, -4.8D-09, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.725551 1 La s 6 5.793969 1 La s
4 -4.887058 1 La s 34 -3.607838 1 La dyy
36 -3.616914 1 La dzz 60 -2.613217 2 N s
31 -2.599027 1 La dxx 28 -2.390617 1 La dyy
30 -2.387560 1 La dzz 25 -2.153195 1 La dxx
Vector 28 Occ=0.000000D+00 E= 5.356715D-02
MO Center= 1.8D+00, 3.9D-11, 2.3D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 -2.371887 2 N pz 33 2.229709 1 La dxz
18 1.400482 1 La pz 62 -0.936189 2 N py
32 0.880071 1 La dxy 17 0.552775 1 La py
15 -0.503643 1 La pz 59 0.490385 2 N pz
27 -0.274978 1 La dxz 12 0.264826 1 La pz
Vector 29 Occ=0.000000D+00 E= 6.590644D-02
MO Center= -1.8D-02, 2.5D-09, -9.5D-10, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.739264 1 La py 11 -2.956952 1 La py
15 -2.660042 1 La pz 38 -2.320661 1 La fxxy
45 -2.165025 1 La fyzz 43 -2.149962 1 La fyyy
12 1.167133 1 La pz 39 0.915984 1 La fxxz
46 0.858004 1 La fzzz 44 0.826367 1 La fyyz
Vector 30 Occ=0.000000D+00 E= 6.802823D-02
MO Center= 6.8D-02, -2.4D-09, -2.4D-09, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.739616 2 N s 31 -5.228161 1 La dxx
5 4.489342 1 La s 4 -4.045538 1 La s
16 -3.488253 1 La px 6 3.235670 1 La s
56 -2.981647 2 N s 34 -2.301386 1 La dyy
36 -2.298570 1 La dzz 28 -1.991433 1 La dyy
Vector 31 Occ=0.000000D+00 E= 7.097149D-02
MO Center= 6.8D-03, 1.1D-09, 2.6D-09, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.775829 1 La pz 12 -2.972140 1 La pz
14 2.674459 1 La py 39 -2.338915 1 La fxxz
46 -2.173326 1 La fzzz 44 -2.157296 1 La fyyz
11 -1.173122 1 La py 38 -0.923183 1 La fxxy
45 -0.881670 1 La fyzz 43 -0.847765 1 La fyyy
Vector 32 Occ=0.000000D+00 E= 2.369684D-01
MO Center= 1.8D-01, 6.5D-11, -5.0D-11, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 5.144540 1 La px 5 4.047976 1 La s
60 -3.152704 2 N s 42 -2.615981 1 La fxzz
41 -2.351067 1 La fxyz 10 -2.044202 1 La px
37 -1.729767 1 La fxxx 61 1.195603 2 N px
4 -0.865668 1 La s 16 0.766569 1 La px
Vector 33 Occ=0.000000D+00 E= 2.380016D-01
MO Center= 3.7D-02, 1.9D-10, -7.6D-11, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.760012 1 La fxyz 40 1.290433 1 La fxyy
42 -1.290420 1 La fxzz 74 0.131805 2 N dyz
73 0.061625 2 N dyy 75 -0.061624 2 N dzz
Vector 34 Occ=0.000000D+00 E= 2.399955D-01
MO Center= -4.5D-02, -1.5D-10, 8.0D-11, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.268558 1 La fyzz 43 -0.797482 1 La fyyy
44 -0.627185 1 La fyyz 46 0.145384 1 La fzzz
15 0.119439 1 La pz 14 0.076160 1 La py
12 -0.048413 1 La pz 11 -0.030846 1 La py
39 -0.030698 1 La fxxz
Vector 35 Occ=0.000000D+00 E= 2.399957D-01
MO Center= -4.5D-02, -7.0D-11, -1.1D-11, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.330213 1 La fyyz 46 -0.735788 1 La fzzz
45 0.531384 1 La fyzz 43 -0.241151 1 La fyyy
14 0.114842 1 La py 15 -0.074709 1 La pz
11 -0.046462 1 La py 12 0.030249 1 La pz
Vector 36 Occ=0.000000D+00 E= 2.448725D-01
MO Center= 6.4D-01, 2.7D-11, 3.2D-11, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 11.511858 1 La px 5 10.731868 1 La s
60 -6.586253 2 N s 10 -4.571581 1 La px
37 -3.879904 1 La fxxx 40 -3.649084 1 La fxyy
4 -2.880118 1 La s 42 -2.514055 1 La fxzz
61 2.525784 2 N px 16 1.571370 1 La px
Vector 37 Occ=0.000000D+00 E= 2.991703D-01
MO Center= 5.5D-02, -5.5D-10, 2.2D-10, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.149475 1 La fxxy 39 -0.848411 1 La fxxz
32 0.798358 1 La dxy 45 -0.718174 1 La fyzz
43 -0.703261 1 La fyyy 14 0.494608 1 La py
62 -0.404460 2 N py 26 -0.363086 1 La dxy
33 -0.315118 1 La dxz 46 0.286818 1 La fzzz
Vector 38 Occ=0.000000D+00 E= 2.993393D-01
MO Center= -6.0D-02, 4.6D-10, -2.6D-10, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.733732 1 La s 4 -16.250068 1 La s
25 -9.181627 1 La dxx 28 -8.541357 1 La dyy
30 -8.547441 1 La dzz 34 -6.848002 1 La dyy
36 -6.840038 1 La dzz 31 -6.731518 1 La dxx
6 6.036897 1 La s 3 2.700485 1 La s
Vector 39 Occ=0.000000D+00 E= 3.129118D-01
MO Center= 4.7D-02, -1.4D-11, -3.8D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.135581 1 La fxxz 38 0.842929 1 La fxxy
33 0.794847 1 La dxz 46 -0.730736 1 La fzzz
44 -0.720095 1 La fyyz 15 0.542307 1 La pz
27 -0.406614 1 La dxz 63 -0.375329 2 N pz
21 0.348927 1 La dxz 32 0.313730 1 La dxy
Vector 40 Occ=0.000000D+00 E= 4.161351D-01
MO Center= -4.1D-01, 1.3D-10, 3.5D-12, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.057093 1 La s 31 -2.382757 1 La dxx
28 -2.081100 1 La dyy 30 -1.853690 1 La dzz
4 -1.681118 1 La s 60 1.403436 2 N s
56 -1.380827 2 N s 25 1.277166 1 La dxx
19 -1.165942 1 La dxx 16 -0.683026 1 La px
Vector 41 Occ=0.000000D+00 E= 4.283886D-01
MO Center= -3.7D-02, 1.3D-10, -4.8D-11, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.283255 1 La dyz 23 -1.660241 1 La dyz
35 -1.086464 1 La dyz 28 1.045722 1 La dyy
30 -1.042678 1 La dzz 22 -0.759937 1 La dyy
24 0.758627 1 La dzz 34 -0.496940 1 La dyy
36 0.496796 1 La dzz 74 0.052005 2 N dyz
Vector 42 Occ=0.000000D+00 E= 4.286051D-01
MO Center= -4.0D-02, 1.4D-10, -4.5D-11, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.077414 1 La dyz 23 -1.510599 1 La dyz
30 1.268028 1 La dzz 28 -1.003735 1 La dyy
35 -0.988525 1 La dyz 24 -0.883334 1 La dzz
22 0.768597 1 La dyy 36 -0.547903 1 La dzz
34 0.533094 1 La dyy 31 0.178852 1 La dxx
Vector 43 Occ=0.000000D+00 E= 4.479721D-01
MO Center= 2.5D-02, -1.4D-10, 6.0D-11, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.972016 1 La dxy 20 -2.076771 1 La dxy
32 -1.488159 1 La dxy 27 -1.173063 1 La dxz
21 0.819708 1 La dxz 33 0.587381 1 La dxz
38 0.319918 1 La fxxy 14 0.256049 1 La py
62 0.178680 2 N py 43 -0.174859 1 La fyyy
Vector 44 Occ=0.000000D+00 E= 4.578847D-01
MO Center= 2.9D-02, -1.6D-10, -1.6D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.993460 1 La dxz 21 -2.077586 1 La dxz
33 -1.492019 1 La dxz 26 1.181528 1 La dxy
20 -0.820030 1 La dxy 32 -0.588905 1 La dxy
39 0.387708 1 La fxxz 15 0.309635 1 La pz
44 -0.209946 1 La fyyz 63 0.209695 2 N pz
Vector 45 Occ=0.000000D+00 E= 5.421190D-01
MO Center= 1.5D+00, -1.0D-09, 4.9D-10, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -7.621236 2 N s 56 7.514875 2 N s
13 5.358618 1 La px 52 -3.139762 2 N s
40 -2.397574 1 La fxyy 42 -2.373348 1 La fxzz
4 2.252086 1 La s 10 -2.216249 1 La px
16 2.209224 1 La px 31 1.887101 1 La dxx
Vector 46 Occ=0.000000D+00 E= 6.364678D-01
MO Center= 1.4D+00, 1.1D-09, -9.4D-11, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -11.323641 2 N s 13 10.565967 1 La px
25 4.418322 1 La dxx 57 4.308106 2 N px
42 -4.284458 1 La fxzz 40 -4.232461 1 La fxyy
10 -3.602454 1 La px 52 2.835668 2 N s
60 2.710708 2 N s 4 1.756255 1 La s
Vector 47 Occ=0.000000D+00 E= 6.545386D-01
MO Center= 2.2D+00, -2.4D-09, 9.6D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.878739 2 N py 62 -1.451481 2 N py
26 -1.196319 1 La dxy 32 1.123736 1 La dxy
54 -0.780003 2 N py 59 -0.741546 2 N pz
38 -0.693066 1 La fxxy 63 0.572905 2 N pz
17 0.548820 1 La py 27 0.472192 1 La dxz
Vector 48 Occ=0.000000D+00 E= 6.803209D-01
MO Center= 2.2D+00, -3.0D-10, -3.4D-11, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.865270 2 N pz 63 -1.423715 2 N pz
27 -1.125790 1 La dxz 33 1.077612 1 La dxz
55 -0.793834 2 N pz 58 0.736229 2 N py
39 -0.712157 1 La fxxz 62 -0.561946 2 N py
18 0.532126 1 La pz 26 -0.444354 1 La dxy
Vector 49 Occ=0.000000D+00 E= 6.866288D-01
MO Center= 1.6D+00, 2.6D-09, -6.0D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 9.848388 1 La px 56 -5.112297 2 N s
40 -4.828539 1 La fxyy 42 -4.813978 1 La fxzz
10 -3.738205 1 La px 25 3.270848 1 La dxx
37 -2.337515 1 La fxxx 5 -2.284299 1 La s
60 1.173495 2 N s 52 1.085842 2 N s
Vector 50 Occ=0.000000D+00 E= 7.741708D-01
MO Center= -1.5D-02, -3.6D-11, 1.6D-11, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.425526 1 La py 43 -5.944616 1 La fyyy
45 -5.949367 1 La fyzz 38 -5.593741 1 La fxxy
15 -4.904500 1 La pz 11 -4.385602 1 La py
44 2.339437 1 La fyyz 46 2.349359 1 La fzzz
39 2.207915 1 La fxxz 12 1.731048 1 La pz
Vector 51 Occ=0.000000D+00 E= 7.820260D-01
MO Center= -1.7D-02, -9.3D-11, -3.5D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 12.407833 1 La pz 44 -5.934314 1 La fyyz
46 -5.939001 1 La fzzz 39 -5.606445 1 La fxxz
14 4.897519 1 La py 12 -4.377355 1 La pz
43 -2.341240 1 La fyyy 45 -2.351205 1 La fyzz
38 -2.212931 1 La fxxy 11 -1.727794 1 La py
Vector 52 Occ=0.000000D+00 E= 8.537776D-01
MO Center= 1.9D+00, 3.9D-10, -1.6D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.281448 2 N dyz 41 -0.807683 1 La fxyz
73 0.599028 2 N dyy 75 -0.599046 2 N dzz
40 -0.377535 1 La fxyy 42 0.377600 1 La fxzz
29 -0.284210 1 La dyz 28 -0.132867 1 La dyy
30 0.132855 1 La dzz 23 0.126617 1 La dyz
Vector 53 Occ=0.000000D+00 E= 8.545212D-01
MO Center= 1.9D+00, 3.3D-10, -1.5D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -1.195484 2 N dyz 13 1.087647 1 La px
40 -0.832417 1 La fxyy 41 0.752155 1 La fxyz
73 0.754225 2 N dyy 56 -0.682579 2 N s
75 -0.524453 2 N dzz 5 -0.379816 1 La s
10 -0.364201 1 La px 25 0.329228 1 La dxx
Vector 54 Occ=0.000000D+00 E= 9.624160D-01
MO Center= 2.9D-02, 4.3D-11, -2.5D-11, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 21.127660 1 La px 40 -8.933471 1 La fxyy
42 -8.969668 1 La fxzz 37 -8.877760 1 La fxxx
5 8.346831 1 La s 10 -7.628930 1 La px
60 -5.407082 2 N s 61 1.664520 2 N px
30 -1.385066 1 La dzz 28 -1.376502 1 La dyy
Vector 55 Occ=0.000000D+00 E= 1.014289D+00
MO Center= 9.6D-02, 8.3D-11, 7.2D-11, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 24.994629 1 La s 25 -8.135154 1 La dxx
28 -7.520745 1 La dyy 30 -7.522696 1 La dzz
3 -6.676433 1 La s 31 -4.102275 1 La dxx
34 -4.011726 1 La dyy 36 -4.009405 1 La dzz
6 2.881013 1 La s 13 -2.664171 1 La px
Vector 56 Occ=0.000000D+00 E= 1.104713D+00
MO Center= 1.6D+00, 3.7D-11, -1.8D-11, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.105832 1 La fxxy 71 1.961163 2 N dxy
26 1.165646 1 La dxy 39 -0.831179 1 La fxxz
58 -0.800218 2 N py 72 -0.774078 2 N dxz
27 -0.460085 1 La dxz 14 -0.456907 1 La py
59 0.315849 2 N pz 32 -0.305379 1 La dxy
Vector 57 Occ=0.000000D+00 E= 1.132527D+00
MO Center= 1.6D+00, -1.2D-10, 4.5D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.049502 1 La fxxz 72 1.964864 2 N dxz
27 1.152357 1 La dxz 38 0.808946 1 La fxxy
59 -0.803609 2 N pz 71 0.775539 2 N dxy
26 0.454839 1 La dxy 15 -0.381674 1 La pz
58 -0.317187 2 N py 33 -0.303139 1 La dxz
Vector 58 Occ=0.000000D+00 E= 1.585215D+00
MO Center= 1.5D+00, -5.6D-11, 2.7D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 8.992088 2 N s 4 -6.648180 1 La s
3 4.448842 1 La s 57 -4.066534 2 N px
52 -2.457280 2 N s 37 -2.332458 1 La fxxx
25 -2.045987 1 La dxx 13 -1.997176 1 La px
75 -1.905886 2 N dzz 73 -1.887511 2 N dyy
Vector 59 Occ=0.000000D+00 E= 1.928572D+00
MO Center= 2.0D+00, -6.8D-11, 1.6D-11, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 11.328316 2 N s 60 -4.614562 2 N s
73 -3.276478 2 N dyy 75 -3.284023 2 N dzz
70 -3.104571 2 N dxx 52 -2.511123 2 N s
16 1.239105 1 La px 5 0.991015 1 La s
31 0.948401 1 La dxx 4 0.784532 1 La s
Vector 60 Occ=0.000000D+00 E= 3.540772D+00
MO Center= 2.1D+00, 7.1D-11, -2.8D-11, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.506605 2 N py 50 -1.207108 2 N py
58 -1.011754 2 N py 55 -0.594663 2 N pz
62 0.548024 2 N py 51 0.476450 2 N pz
59 0.399343 2 N pz 14 0.346369 1 La py
32 -0.333401 1 La dxy 26 0.320934 1 La dxy
Vector 61 Occ=0.000000D+00 E= 3.582250D+00
MO Center= 2.1D+00, 2.5D-12, -2.4D-12, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.504829 2 N pz 51 -1.207496 2 N pz
59 -1.005689 2 N pz 54 0.593962 2 N py
63 0.544029 2 N pz 50 -0.476603 2 N py
58 -0.396949 2 N py 15 0.344244 1 La pz
33 -0.330590 1 La dxz 27 0.317630 1 La dxz
Vector 62 Occ=0.000000D+00 E= 3.668606D+00
MO Center= 2.0D+00, -2.4D-11, 3.1D-12, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.560637 1 La px 4 2.359650 1 La s
53 -1.707525 2 N px 49 1.307158 2 N px
37 -1.203587 1 La fxxx 57 1.105773 2 N px
3 -1.017653 1 La s 5 0.892524 1 La s
10 -0.802900 1 La px 40 -0.779128 1 La fxyy
Vector 63 Occ=0.000000D+00 E= 4.315328D+00
MO Center= -2.5D-02, -2.1D-11, -1.6D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 38.732620 1 La s 3 -21.397734 1 La s
5 12.760432 1 La s 22 -10.541540 1 La dyy
24 -10.542417 1 La dzz 19 -10.403507 1 La dxx
2 -4.925554 1 La s 28 -4.523255 1 La dyy
30 -4.521823 1 La dzz 25 -4.182910 1 La dxx
Vector 64 Occ=0.000000D+00 E= 4.473234D+00
MO Center= 2.0D+00, 5.0D-11, -2.3D-11, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.333273 2 N dyz 67 -0.745200 2 N dyy
69 0.680289 2 N dzz 74 -0.642121 2 N dyz
73 0.383276 2 N dyy 4 -0.348210 1 La s
75 -0.303257 2 N dzz 5 -0.225831 1 La s
3 0.207914 1 La s 41 0.177381 1 La fxyz
Vector 65 Occ=0.000000D+00 E= 4.473999D+00
MO Center= 2.0D+00, 5.0D-11, -2.1D-11, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.427327 2 N dyz 74 -0.687335 2 N dyz
67 0.667500 2 N dyy 69 -0.667492 2 N dzz
73 -0.321440 2 N dyy 75 0.321430 2 N dzz
41 0.189906 1 La fxyz 40 0.088815 1 La fxyy
42 -0.088806 1 La fxzz 29 0.062848 1 La dyz
Vector 66 Occ=0.000000D+00 E= 4.619946D+00
MO Center= 2.0D+00, 4.9D-11, -2.1D-11, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.856716 2 N dxy 71 -1.156210 2 N dxy
66 -0.732853 2 N dxz 72 0.456360 2 N dxz
38 -0.441708 1 La fxxy 26 -0.413692 1 La dxy
14 -0.318431 1 La py 58 0.273301 2 N py
39 0.174344 1 La fxxz 43 0.165010 1 La fyyy
Vector 67 Occ=0.000000D+00 E= 4.660197D+00
MO Center= 2.0D+00, -2.0D-12, 9.5D-11, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.856795 2 N dxz 72 -1.152678 2 N dxz
65 0.732884 2 N dxy 71 -0.454966 2 N dxy
39 -0.439117 1 La fxxz 27 -0.411651 1 La dxz
15 -0.317313 1 La pz 59 0.272947 2 N pz
38 -0.173321 1 La fxxy 44 0.164316 1 La fyyz
Vector 68 Occ=0.000000D+00 E= 4.926008D+00
MO Center= 2.0D+00, -5.8D-11, -2.4D-11, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 4.155050 2 N s 13 -2.241854 1 La px
5 1.907477 1 La s 57 -1.855131 2 N px
25 -1.816274 1 La dxx 64 -1.199467 2 N dxx
75 -1.140251 2 N dzz 52 -1.122620 2 N s
73 -1.107529 2 N dyy 19 -0.741495 1 La dxx
Vector 69 Occ=0.000000D+00 E= 1.238555D+01
MO Center= 2.0D+00, 1.7D-10, 1.7D-10, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 7.034335 2 N s 56 5.722268 2 N s
64 -3.201165 2 N dxx 67 -3.197388 2 N dyy
69 -3.199021 2 N dzz 70 -2.424006 2 N dxx
73 -2.432799 2 N dyy 75 -2.432012 2 N dzz
60 -1.976157 2 N s 48 -1.847203 2 N s
Vector 70 Occ=0.000000D+00 E= 1.325268D+01
MO Center= -4.5D-02, -7.4D-11, 2.9D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.556832 1 La py 38 -2.855019 1 La fxxy
43 -2.851492 1 La fyyy 45 -2.851479 1 La fyzz
8 -2.609219 1 La py 15 -1.798609 1 La pz
11 1.694423 1 La py 39 1.126893 1 La fxxz
44 1.125521 1 La fyyz 46 1.125492 1 La fzzz
Vector 71 Occ=0.000000D+00 E= 1.325612D+01
MO Center= -4.5D-02, -6.7D-11, -1.7D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 4.555695 1 La pz 39 -2.854413 1 La fxxz
44 -2.850945 1 La fyyz 46 -2.850931 1 La fzzz
9 -2.609269 1 La pz 14 1.798160 1 La py
12 1.694790 1 La pz 38 -1.126654 1 La fxxy
43 -1.125288 1 La fyyy 45 -1.125261 1 La fyzz
Vector 72 Occ=0.000000D+00 E= 1.339522D+01
MO Center= -3.8D-02, -3.4D-11, -3.3D-11, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 6.754569 1 La px 40 -3.759345 1 La fxyy
42 -3.759306 1 La fxzz 37 -3.656253 1 La fxxx
7 -2.808809 1 La px 10 1.160210 1 La px
5 1.109580 1 La s 60 -0.986581 2 N s
61 0.352693 2 N px 52 -0.325271 2 N s
Vector 73 Occ=0.000000D+00 E= 1.728016D+01
MO Center= -4.6D-02, 1.6D-12, 1.5D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 32.686718 1 La s 3 -14.556814 1 La s
2 -11.001873 1 La s 19 -9.113711 1 La dxx
22 -9.143652 1 La dyy 24 -9.143685 1 La dzz
1 6.828340 1 La s 5 6.265926 1 La s
28 -2.327964 1 La dyy 30 -2.327934 1 La dzz
Vector 74 Occ=0.000000D+00 E= 3.543356D+01
MO Center= -4.5D-02, -4.7D-14, -4.9D-14, r^2= 8.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 15.037017 1 La s 2 -6.706085 1 La s
3 -6.381185 1 La s 1 5.620470 1 La s
19 -4.218240 1 La dxx 22 -4.229567 1 La dyy
24 -4.229572 1 La dzz 5 2.585000 1 La s
28 -0.973128 1 La dyy 30 -0.973124 1 La dzz
Vector 75 Occ=0.000000D+00 E= 4.885688D+01
MO Center= 2.0D+00, -2.1D-12, -2.1D-12, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.245128 2 N s 52 5.224109 2 N s
48 -4.329437 2 N s 47 2.610969 2 N s
64 -2.464212 2 N dxx 67 -2.466793 2 N dyy
69 -2.466752 2 N dzz 70 -2.473399 2 N dxx
73 -2.464732 2 N dyy 75 -2.464711 2 N dzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.413682D+01
MO Center= 2.0D+00, -1.2D-13, 1.2D-13, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.559767 2 N s 48 0.457016 2 N s
56 0.042579 2 N s 52 0.025061 2 N s
Vector 2 Occ=1.000000D+00 E=-1.642663D+00
MO Center= -4.5D-02, 9.7D-12, 1.1D-11, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.051067 1 La s 3 -0.983714 1 La s
1 -0.482947 1 La s 4 -0.348139 1 La s
Vector 3 Occ=1.000000D+00 E=-1.023897D+00
MO Center= 1.7D-01, -3.0D-10, 9.5D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.487019 1 La px 7 0.318777 1 La px
52 0.157769 2 N s 13 0.090216 1 La px
56 0.078930 2 N s 53 -0.055523 2 N px
48 -0.054565 2 N s 42 0.041578 1 La fxzz
40 0.039518 1 La fxyy 47 -0.036465 2 N s
Vector 4 Occ=1.000000D+00 E=-1.020894D+00
MO Center= -5.1D-02, 2.9D-10, -1.1D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.472174 1 La py 8 0.323616 1 La py
12 -0.186367 1 La pz 14 0.169538 1 La py
9 -0.127732 1 La pz 15 -0.066919 1 La pz
Vector 5 Occ=1.000000D+00 E=-1.015508D+00
MO Center= -5.3D-02, 6.6D-12, 3.1D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.471134 1 La pz 9 0.323158 1 La pz
11 0.185958 1 La py 15 0.171073 1 La pz
8 0.127551 1 La py 14 0.067521 1 La py
Vector 6 Occ=1.000000D+00 E=-7.123697D-01
MO Center= 1.6D+00, -2.2D-11, 7.2D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.561964 2 N s 56 0.328532 2 N s
10 -0.214796 1 La px 3 -0.195193 1 La s
48 -0.183415 2 N s 2 0.152258 1 La s
7 -0.138220 1 La px 47 -0.121418 2 N s
19 0.109108 1 La dxx 13 -0.103531 1 La px
Vector 7 Occ=1.000000D+00 E=-3.727646D-01
MO Center= 1.4D+00, -7.5D-11, -2.1D-10, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.455476 1 La dxz 27 0.356128 1 La dxz
55 0.309924 2 N pz 59 0.291101 2 N pz
51 0.211324 2 N pz 20 0.179778 1 La dxy
26 0.140565 1 La dxy 54 0.122328 2 N py
58 0.114899 2 N py 39 0.083073 1 La fxxz
Vector 8 Occ=1.000000D+00 E=-3.614007D-01
MO Center= 1.4D+00, 2.0D-09, -6.0D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -0.352205 2 N px 19 0.339760 1 La dxx
25 0.267695 1 La dxx 57 -0.258888 2 N px
49 -0.240855 2 N px 56 -0.221177 2 N s
22 -0.190197 1 La dyy 24 -0.168072 1 La dzz
60 -0.153224 2 N s 3 -0.148309 1 La s
Vector 9 Occ=0.000000D+00 E=-3.551040D-01
MO Center= 1.3D+00, -2.1D-09, 8.3D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.510319 1 La dxy 26 0.396256 1 La dxy
54 0.287449 2 N py 58 0.273418 2 N py
21 -0.201425 1 La dxz 50 0.194914 2 N py
27 -0.156404 1 La dxz 55 -0.113457 2 N pz
59 -0.107919 2 N pz 32 0.096105 1 La dxy
Vector 10 Occ=0.000000D+00 E=-2.882584D-01
MO Center= -7.7D-02, -2.9D-10, 1.1D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.621326 1 La dyz 29 0.525288 1 La dyz
22 -0.349009 1 La dyy 28 -0.332907 1 La dyy
24 0.317727 1 La dzz 30 0.230773 1 La dzz
5 -0.207349 1 La s 35 0.169651 1 La dyz
3 0.168802 1 La s 2 -0.130643 1 La s
Vector 11 Occ=0.000000D+00 E=-2.880608D-01
MO Center= -6.6D-02, -2.3D-10, 9.7D-11, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.691684 1 La dyz 29 0.582250 1 La dyz
22 0.322340 1 La dyy 24 -0.322398 1 La dzz
28 0.271270 1 La dyy 30 -0.271464 1 La dzz
35 0.191606 1 La dyz 34 0.089271 1 La dyy
36 -0.089333 1 La dzz 41 -0.059652 1 La fxyz
Vector 12 Occ=0.000000D+00 E=-2.821914D-01
MO Center= -3.4D-01, -1.8D-10, 2.0D-10, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.808213 1 La s 3 -0.586883 1 La s
2 0.444285 1 La s 13 -0.237860 1 La px
30 0.237947 1 La dzz 1 -0.194979 1 La s
60 -0.188146 2 N s 4 -0.177716 1 La s
23 0.171138 1 La dyz 24 0.155862 1 La dzz
Vector 13 Occ=0.000000D+00 E=-2.245306D-01
MO Center= -2.1D-01, 2.2D-10, -2.3D-10, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.638509 1 La dxz 27 0.599268 1 La dxz
15 -0.527994 1 La pz 33 0.426102 1 La dxz
12 0.380737 1 La pz 20 0.252023 1 La dxy
18 -0.242234 1 La pz 26 0.236534 1 La dxy
59 -0.228434 2 N pz 14 -0.208400 1 La py
Vector 14 Occ=0.000000D+00 E=-2.178369D-01
MO Center= -1.6D-01, 2.0D-09, -7.8D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.605495 1 La py 20 -0.591618 1 La dxy
26 -0.552757 1 La dxy 11 -0.427110 1 La py
32 -0.402442 1 La dxy 17 0.290187 1 La py
15 -0.238995 1 La pz 21 0.233515 1 La dxz
58 0.233833 2 N py 27 0.218176 1 La dxz
Vector 15 Occ=0.000000D+00 E=-1.877802D-01
MO Center= -9.5D-01, -1.8D-10, 1.9D-10, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.643260 1 La s 60 -0.513281 2 N s
31 0.418311 1 La dxx 10 0.373173 1 La px
16 -0.350816 1 La px 57 0.236133 2 N px
61 0.234805 2 N px 30 -0.203163 1 La dzz
28 -0.196398 1 La dyy 6 0.195166 1 La s
Vector 16 Occ=0.000000D+00 E=-1.540785D-01
MO Center= 2.9D-01, -1.0D-10, 1.3D-10, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.877749 1 La pz 15 0.774870 1 La pz
12 -0.492489 1 La pz 39 -0.426426 1 La fxxz
21 0.398990 1 La dxz 27 0.348249 1 La dxz
17 0.346467 1 La py 14 0.305845 1 La py
33 0.224475 1 La dxz 63 -0.222752 2 N pz
Vector 17 Occ=0.000000D+00 E=-1.511144D-01
MO Center= 3.7D-01, -6.4D-11, 4.8D-11, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.871476 1 La py 14 0.802219 1 La py
11 -0.492649 1 La py 38 -0.468973 1 La fxxy
20 0.425196 1 La dxy 26 0.369619 1 La dxy
18 -0.343986 1 La pz 15 -0.316662 1 La pz
32 0.283821 1 La dxy 62 -0.276200 2 N py
Vector 18 Occ=0.000000D+00 E=-9.631541D-02
MO Center= 1.8D+00, 7.0D-10, -3.0D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.112933 1 La s 16 1.414008 1 La px
60 -1.358758 2 N s 5 1.229033 1 La s
13 0.782503 1 La px 4 -0.717748 1 La s
34 -0.623687 1 La dyy 36 -0.612378 1 La dzz
30 -0.505583 1 La dzz 28 -0.496212 1 La dyy
Vector 19 Occ=0.000000D+00 E=-7.506425D-02
MO Center= -1.5D+00, 3.3D-10, 7.1D-11, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.534338 1 La s 60 2.567872 2 N s
31 -2.178372 1 La dxx 16 -1.690517 1 La px
4 -1.159412 1 La s 34 -0.924353 1 La dyy
36 -0.916766 1 La dzz 25 -0.845153 1 La dxx
5 -0.808242 1 La s 13 -0.691939 1 La px
Vector 20 Occ=0.000000D+00 E=-3.505880D-02
MO Center= -1.1D-01, 1.9D-09, -9.0D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.164060 1 La dxz 32 0.854164 1 La dxy
27 -0.767772 1 La dxz 21 -0.454027 1 La dxz
26 -0.303043 1 La dxy 63 -0.200292 2 N pz
18 0.191864 1 La pz 20 -0.179207 1 La dxy
39 -0.107729 1 La fxxz 15 0.091140 1 La pz
Vector 21 Occ=0.000000D+00 E=-3.323066D-02
MO Center= -4.4D-02, -1.7D-09, 7.0D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.506592 1 La dyz 34 0.704592 1 La dyy
36 -0.704534 1 La dzz 29 -0.585396 1 La dyz
23 -0.397189 1 La dyz 28 -0.273765 1 La dyy
30 0.273770 1 La dzz 22 -0.185742 1 La dyy
24 0.185737 1 La dzz
Vector 22 Occ=0.000000D+00 E=-3.249759D-02
MO Center= -4.5D-02, 5.3D-09, -2.1D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.407829 1 La dyz 36 0.760898 1 La dzz
34 -0.744323 1 La dyy 29 -0.545976 1 La dyz
23 -0.371019 1 La dyz 28 0.320507 1 La dyy
30 -0.263251 1 La dzz 22 0.204410 1 La dyy
24 -0.192259 1 La dzz 5 -0.125334 1 La s
Vector 23 Occ=0.000000D+00 E=-3.081289D-02
MO Center= -1.5D-01, -6.8D-09, 2.7D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.183031 1 La dxy 33 -0.861655 1 La dxz
26 -0.756385 1 La dxy 20 -0.455041 1 La dxy
27 0.298550 1 La dxz 62 -0.221708 2 N py
17 0.197614 1 La py 21 0.179607 1 La dxz
38 -0.124552 1 La fxxy 14 0.120977 1 La py
Vector 24 Occ=0.000000D+00 E=-4.389856D-03
MO Center= -7.9D-01, 1.0D-09, -3.3D-10, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.575414 1 La s 36 -1.446606 1 La dzz
34 -1.389499 1 La dyy 4 -1.135223 1 La s
25 -1.069510 1 La dxx 56 -1.034959 2 N s
13 1.017974 1 La px 60 0.972668 2 N s
5 0.842195 1 La s 61 -0.755237 2 N px
Vector 25 Occ=0.000000D+00 E= 1.480866D-02
MO Center= 2.2D+00, 1.6D-10, -1.0D-11, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.667821 1 La s 4 -3.739488 1 La s
6 3.397483 1 La s 60 -2.700114 2 N s
34 -2.521531 1 La dyy 36 -2.506258 1 La dzz
31 -2.172318 1 La dxx 25 -2.113265 1 La dxx
61 2.004264 2 N px 28 -1.674446 1 La dyy
Vector 26 Occ=0.000000D+00 E= 5.457373D-02
MO Center= 1.1D+00, 8.2D-09, -2.2D-09, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.726032 1 La s 6 5.873338 1 La s
4 -5.036288 1 La s 34 -3.661856 1 La dyy
36 -3.654089 1 La dzz 31 -2.901529 1 La dxx
28 -2.472077 1 La dyy 30 -2.474364 1 La dzz
25 -2.175828 1 La dxx 60 -2.034312 2 N s
Vector 27 Occ=0.000000D+00 E= 5.582807D-02
MO Center= 1.8D+00, -3.2D-10, -7.2D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 -2.356908 2 N pz 33 2.175017 1 La dxz
18 1.422892 1 La pz 62 -0.930262 2 N py
32 0.858473 1 La dxy 15 -0.774729 1 La pz
17 0.561598 1 La py 59 0.510027 2 N pz
12 0.383915 1 La pz 14 -0.305708 1 La py
Vector 28 Occ=0.000000D+00 E= 6.024009D-02
MO Center= 1.6D+00, -7.7D-09, 3.0D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -2.288084 2 N py 32 2.081670 1 La dxy
14 -1.554570 1 La py 17 1.492905 1 La py
63 0.903080 2 N pz 33 -0.821606 1 La dxz
11 0.726582 1 La py 15 0.613732 1 La pz
18 -0.589256 1 La pz 58 0.527404 2 N py
Vector 29 Occ=0.000000D+00 E= 6.914896D-02
MO Center= 2.4D-01, 3.2D-09, -1.3D-09, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.568647 1 La py 11 -2.873770 1 La py
15 -2.596743 1 La pz 38 -2.310350 1 La fxxy
45 -2.096288 1 La fyzz 43 -2.085241 1 La fyyy
12 1.136073 1 La pz 39 0.913318 1 La fxxz
46 0.831259 1 La fzzz 44 0.808008 1 La fyyz
Vector 30 Occ=0.000000D+00 E= 7.017861D-02
MO Center= 6.5D-02, -1.2D-09, -2.8D-09, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.750780 1 La pz 12 -2.959477 1 La pz
14 2.668550 1 La py 39 -2.339230 1 La fxxz
44 -2.151293 1 La fyyz 46 -2.161870 1 La fzzz
11 -1.169865 1 La py 38 -0.924704 1 La fxxy
45 -0.870343 1 La fyzz 43 -0.847917 1 La fyyy
Vector 31 Occ=0.000000D+00 E= 7.267795D-02
MO Center= 2.2D-01, -3.9D-09, 4.3D-09, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 8.059615 2 N s 31 -4.958579 1 La dxx
4 -3.626876 1 La s 16 -3.598225 1 La px
5 3.540170 1 La s 56 -3.226607 2 N s
6 2.767384 1 La s 34 -2.018237 1 La dyy
36 -2.008116 1 La dzz 28 -1.784298 1 La dyy
Vector 32 Occ=0.000000D+00 E= 2.400690D-01
MO Center= -4.5D-02, 8.6D-11, -3.9D-11, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.161816 1 La fyyz 45 0.961321 1 La fyzz
46 -0.689136 1 La fzzz 43 -0.401326 1 La fyyy
14 0.111152 1 La py 38 0.046852 1 La fxxy
11 -0.045874 1 La py 15 -0.043226 1 La pz
32 0.033983 1 La dxy
Vector 33 Occ=0.000000D+00 E= 2.401004D-01
MO Center= -4.5D-02, 8.1D-11, -3.7D-11, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.115589 1 La fyzz 44 -1.079348 1 La fyyz
43 -0.735338 1 La fyyy 46 0.283298 1 La fzzz
15 0.101425 1 La pz 39 0.051903 1 La fxxz
12 -0.041906 1 La pz 14 0.039991 1 La py
33 0.033656 1 La dxz
Vector 34 Occ=0.000000D+00 E= 2.459947D-01
MO Center= 2.4D-02, -1.2D-10, 4.4D-11, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.773101 1 La fxyz 40 1.292507 1 La fxyy
42 -1.295298 1 La fxzz 74 0.114617 2 N dyz
73 0.053443 2 N dyy 75 -0.053520 2 N dzz
23 0.039499 1 La dyz
Vector 35 Occ=0.000000D+00 E= 2.460262D-01
MO Center= 2.0D-01, -1.1D-10, 4.3D-11, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 6.574960 1 La s 13 6.092605 1 La px
60 -3.635061 2 N s 40 -2.840000 1 La fxyy
10 -2.421511 1 La px 41 2.256773 1 La fxyz
37 -2.050902 1 La fxxx 4 -1.912829 1 La s
61 1.378670 2 N px 30 -0.985915 1 La dzz
Vector 36 Occ=0.000000D+00 E= 2.483830D-01
MO Center= 5.7D-01, -6.5D-11, 5.0D-11, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 11.220333 1 La s 13 10.866674 1 La px
60 -6.313142 2 N s 10 -4.318108 1 La px
37 -3.679845 1 La fxxx 42 -3.574888 1 La fxzz
4 -3.194904 1 La s 61 2.407316 2 N px
40 -2.217456 1 La fxyy 28 -1.630959 1 La dyy
Vector 37 Occ=0.000000D+00 E= 3.013054D-01
MO Center= -1.7D-02, 5.5D-11, -1.1D-10, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.123064 1 La s 4 -16.057192 1 La s
25 -9.113188 1 La dxx 28 -8.454322 1 La dyy
30 -8.450370 1 La dzz 34 -6.770329 1 La dyy
36 -6.773428 1 La dzz 31 -6.703645 1 La dxx
6 5.985847 1 La s 3 2.659029 1 La s
Vector 38 Occ=0.000000D+00 E= 3.137169D-01
MO Center= 4.1D-02, 3.3D-13, -2.8D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.121666 1 La fxxz 38 0.837342 1 La fxxy
33 0.800831 1 La dxz 46 -0.753848 1 La fzzz
44 -0.702297 1 La fyyz 15 0.577215 1 La pz
27 -0.433625 1 La dxz 21 0.382810 1 La dxz
45 -0.374126 1 La fyzz 63 -0.362208 2 N pz
Vector 39 Occ=0.000000D+00 E= 3.174808D-01
MO Center= 2.9D-02, -1.9D-10, 7.6D-11, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.038524 1 La fxxy 45 -0.859271 1 La fyzz
32 0.811567 1 La dxy 39 -0.804529 1 La fxxz
43 -0.807908 1 La fyyy 14 0.781653 1 La py
26 -0.469100 1 La dxy 20 0.420728 1 La dxy
46 0.350911 1 La fzzz 62 -0.341608 2 N py
Vector 40 Occ=0.000000D+00 E= 4.174272D-01
MO Center= -4.0D-01, 1.3D-10, -2.2D-11, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.263307 1 La s 31 -2.406098 1 La dxx
28 -2.268688 1 La dyy 30 -1.761694 1 La dzz
4 -1.745132 1 La s 56 -1.500002 2 N s
60 1.445824 2 N s 25 1.206827 1 La dxx
19 -1.151424 1 La dxx 22 0.743732 1 La dyy
Vector 41 Occ=0.000000D+00 E= 4.294119D-01
MO Center= -3.4D-02, 1.0D-10, -4.9D-11, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.269922 1 La dyz 23 -1.650176 1 La dyz
35 -1.077962 1 La dyz 28 1.055429 1 La dyy
30 -1.051155 1 La dzz 22 -0.766290 1 La dyy
24 0.765152 1 La dzz 34 -0.499661 1 La dyy
36 0.500731 1 La dzz 74 0.041468 2 N dyz
Vector 42 Occ=0.000000D+00 E= 4.302506D-01
MO Center= -5.4D-02, 4.7D-11, -2.3D-11, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.052675 1 La dyz 30 1.584837 1 La dzz
23 -1.492211 1 La dyz 5 -0.996867 1 La s
35 -0.974377 1 La dyz 24 -0.930399 1 La dzz
22 0.678253 1 La dyy 34 0.644342 1 La dyy
28 -0.628002 1 La dyy 31 0.577278 1 La dxx
Vector 43 Occ=0.000000D+00 E= 4.589214D-01
MO Center= 2.9D-02, -1.3D-10, -2.0D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.008088 1 La dxz 21 -2.074895 1 La dxz
33 -1.499153 1 La dxz 26 1.187294 1 La dxy
20 -0.818962 1 La dxy 32 -0.591718 1 La dxy
39 0.428239 1 La fxxz 15 0.330292 1 La pz
63 0.229131 2 N pz 46 -0.223310 1 La fzzz
Vector 44 Occ=0.000000D+00 E= 4.618541D-01
MO Center= 2.8D-02, -1.7D-10, 7.0D-11, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 3.031050 1 La dxy 20 -2.067650 1 La dxy
32 -1.517982 1 La dxy 27 -1.196356 1 La dxz
21 0.816102 1 La dxz 33 0.599147 1 La dxz
38 0.461664 1 La fxxy 14 0.384709 1 La py
62 0.260136 2 N py 45 -0.258810 1 La fyzz
Vector 45 Occ=0.000000D+00 E= 5.587167D-01
MO Center= 1.5D+00, 1.3D-10, 1.9D-11, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.324173 2 N s 56 -6.678329 2 N s
13 -6.084060 1 La px 52 2.936542 2 N s
42 2.667827 1 La fxzz 40 2.647680 1 La fxyy
10 2.457344 1 La px 4 -2.407664 1 La s
16 -2.111803 1 La px 25 -2.045055 1 La dxx
Vector 46 Occ=0.000000D+00 E= 6.483042D-01
MO Center= 1.3D+00, 5.9D-11, 3.1D-10, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 12.286489 2 N s 13 -11.026977 1 La px
25 -4.614393 1 La dxx 40 4.503000 1 La fxyy
42 4.481275 1 La fxzz 57 -4.263388 2 N px
10 3.758641 1 La px 60 -3.273635 2 N s
52 -3.152498 2 N s 4 -1.747909 1 La s
Vector 47 Occ=0.000000D+00 E= 6.918342D-01
MO Center= 2.2D+00, 8.8D-11, 1.2D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.854983 2 N pz 63 -1.409706 2 N pz
27 -1.081398 1 La dxz 33 1.052175 1 La dxz
55 -0.801450 2 N pz 39 -0.736253 1 La fxxz
58 0.732172 2 N py 62 -0.556419 2 N py
18 0.521328 1 La pz 26 -0.426835 1 La dxy
Vector 48 Occ=0.000000D+00 E= 6.979490D-01
MO Center= 1.7D+00, 4.5D-09, -1.6D-09, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 9.360472 1 La px 40 -4.606865 1 La fxyy
42 -4.625037 1 La fxzz 56 -4.117401 2 N s
10 -3.584779 1 La px 25 2.968844 1 La dxx
37 -2.360219 1 La fxxx 5 -2.181754 1 La s
61 0.938545 2 N px 6 -0.922740 1 La s
Vector 49 Occ=0.000000D+00 E= 7.068407D-01
MO Center= 2.2D+00, -4.1D-09, 1.6D-09, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.835911 2 N py 62 -1.393739 2 N py
26 -1.015474 1 La dxy 32 1.019710 1 La dxy
54 -0.813094 2 N py 38 -0.791864 1 La fxxy
59 -0.724644 2 N pz 63 0.550116 2 N pz
14 0.510521 1 La py 17 0.504156 1 La py
Vector 50 Occ=0.000000D+00 E= 7.793250D-01
MO Center= -1.5D-02, -2.4D-10, 9.5D-11, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.407961 1 La py 43 -5.930597 1 La fyyy
45 -5.933039 1 La fyzz 38 -5.628617 1 La fxxy
15 -4.885932 1 La pz 11 -4.378207 1 La py
44 2.331779 1 La fyyz 46 2.336808 1 La fzzz
39 2.216413 1 La fxxz 12 1.724025 1 La pz
Vector 51 Occ=0.000000D+00 E= 7.814486D-01
MO Center= -1.7D-02, -1.7D-10, -4.2D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 12.408644 1 La pz 44 -5.935547 1 La fyyz
46 -5.938040 1 La fzzz 39 -5.613685 1 La fxxz
14 4.886206 1 La py 12 -4.377292 1 La pz
43 -2.336674 1 La fyyy 45 -2.342006 1 La fyzz
38 -2.210515 1 La fxxy 11 -1.723664 1 La py
Vector 52 Occ=0.000000D+00 E= 8.970954D-01
MO Center= 1.9D+00, -6.8D-11, 2.6D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.285895 2 N dyz 41 -0.772039 1 La fxyz
73 0.601188 2 N dyy 75 -0.601184 2 N dzz
40 -0.360946 1 La fxyy 42 0.360948 1 La fxzz
29 -0.264022 1 La dyz 28 -0.123413 1 La dyy
30 0.123466 1 La dzz 23 0.113558 1 La dyz
Vector 53 Occ=0.000000D+00 E= 9.033198D-01
MO Center= 1.9D+00, -2.2D-10, 8.5D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.202105 2 N dyz 13 0.745338 1 La px
41 -0.716150 1 La fxyz 42 -0.687206 1 La fxzz
75 0.684910 2 N dzz 73 -0.600699 2 N dyy
56 -0.265316 2 N s 5 -0.255995 1 La s
10 -0.255207 1 La px 29 -0.243927 1 La dyz
Vector 54 Occ=0.000000D+00 E= 9.692720D-01
MO Center= -8.3D-02, -5.8D-11, -1.6D-13, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 20.664800 1 La px 5 10.570545 1 La s
37 -8.781394 1 La fxxx 40 -8.779185 1 La fxyy
42 -8.754226 1 La fxzz 10 -7.475297 1 La px
60 -5.344484 2 N s 28 -2.052880 1 La dyy
30 -2.047402 1 La dzz 61 1.655534 2 N px
Vector 55 Occ=0.000000D+00 E= 1.018968D+00
MO Center= 2.1D-01, 8.9D-11, 8.0D-11, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 24.108671 1 La s 25 -7.985057 1 La dxx
28 -7.358144 1 La dyy 30 -7.365308 1 La dzz
3 -6.636054 1 La s 13 -4.370974 1 La px
31 -4.107019 1 La dxx 34 -3.915724 1 La dyy
36 -3.915199 1 La dzz 6 2.836445 1 La s
Vector 56 Occ=0.000000D+00 E= 1.141403D+00
MO Center= 1.6D+00, 3.1D-11, -1.4D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.022890 1 La fxxz 72 1.966165 2 N dxz
27 1.146913 1 La dxz 59 -0.807568 2 N pz
38 0.798434 1 La fxxy 71 0.776042 2 N dxy
26 0.452685 1 La dxy 15 -0.347092 1 La pz
58 -0.318745 2 N py 33 -0.302895 1 La dxz
Vector 57 Occ=0.000000D+00 E= 1.149229D+00
MO Center= 1.7D+00, 1.4D-10, -5.6D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.014297 1 La fxxy 71 1.966285 2 N dxy
26 1.144412 1 La dxy 58 -0.817860 2 N py
39 -0.795036 1 La fxxz 72 -0.776089 2 N dxz
27 -0.451697 1 La dxz 14 -0.339749 1 La py
59 0.322808 2 N pz 32 -0.305324 1 La dxy
Vector 58 Occ=0.000000D+00 E= 1.604782D+00
MO Center= 1.5D+00, -2.3D-12, 8.5D-12, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 8.939808 2 N s 4 -6.632142 1 La s
3 4.412065 1 La s 57 -4.056720 2 N px
52 -2.461421 2 N s 37 -2.282878 1 La fxxx
13 -2.065514 1 La px 25 -2.055679 1 La dxx
73 -1.893667 2 N dyy 75 -1.882628 2 N dzz
Vector 59 Occ=0.000000D+00 E= 1.963251D+00
MO Center= 2.0D+00, 2.6D-12, -1.3D-11, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 11.233738 2 N s 60 -4.564562 2 N s
73 -3.262813 2 N dyy 75 -3.263197 2 N dzz
70 -3.085296 2 N dxx 52 -2.470601 2 N s
16 1.225124 1 La px 5 0.979989 1 La s
31 0.937127 1 La dxx 4 0.791508 1 La s
Vector 60 Occ=0.000000D+00 E= 3.601527D+00
MO Center= 2.1D+00, 8.9D-14, -5.0D-13, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.503454 2 N pz 51 -1.207885 2 N pz
59 -1.002285 2 N pz 54 0.593433 2 N py
63 0.541904 2 N pz 50 -0.476768 2 N py
58 -0.395615 2 N py 15 0.342549 1 La pz
33 -0.329063 1 La dxz 27 0.315722 1 La dxz
Vector 61 Occ=0.000000D+00 E= 3.625354D+00
MO Center= 2.1D+00, -3.7D-11, 1.6D-11, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.499929 2 N py 50 -1.209292 2 N py
58 -0.997024 2 N py 55 -0.592042 2 N pz
62 0.538956 2 N py 51 0.477324 2 N pz
59 0.393539 2 N pz 14 0.339024 1 La py
32 -0.326843 1 La dxy 26 0.312663 1 La dxy
Vector 62 Occ=0.000000D+00 E= 3.687642D+00
MO Center= 2.0D+00, 2.9D-11, -1.7D-11, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.552196 1 La px 4 2.469588 1 La s
53 -1.705783 2 N px 49 1.307063 2 N px
37 -1.199918 1 La fxxx 57 1.103053 2 N px
3 -1.078493 1 La s 5 0.928028 1 La s
10 -0.799592 1 La px 19 -0.785649 1 La dxx
Vector 63 Occ=0.000000D+00 E= 4.317366D+00
MO Center= -2.4D-02, -1.9D-11, -2.1D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 38.725038 1 La s 3 -21.396407 1 La s
5 12.762737 1 La s 22 -10.540400 1 La dyy
24 -10.540886 1 La dzz 19 -10.403804 1 La dxx
2 -4.924294 1 La s 28 -4.523907 1 La dyy
30 -4.523831 1 La dzz 25 -4.188775 1 La dxx
Vector 64 Occ=0.000000D+00 E= 4.552163D+00
MO Center= 2.0D+00, -3.0D-11, 1.1D-11, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.427530 2 N dyz 74 -0.682813 2 N dyz
67 0.667424 2 N dyy 69 -0.667423 2 N dzz
73 -0.319242 2 N dyy 75 0.319239 2 N dzz
41 0.187391 1 La fxyz 40 0.087614 1 La fxyy
42 -0.087611 1 La fxzz 29 0.061918 1 La dyz
Vector 65 Occ=0.000000D+00 E= 4.563982D+00
MO Center= 2.0D+00, -7.2D-11, 2.8D-11, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.333165 2 N dyz 69 0.742624 2 N dzz
67 -0.683108 2 N dyy 74 -0.636911 2 N dyz
75 -0.386521 2 N dzz 73 0.294613 2 N dyy
56 0.181253 2 N s 4 0.178187 1 La s
41 0.174595 1 La fxyz 5 0.167164 1 La s
Vector 66 Occ=0.000000D+00 E= 4.675298D+00
MO Center= 2.0D+00, 5.9D-11, 7.0D-11, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.856834 2 N dxz 72 -1.151103 2 N dxz
65 0.732846 2 N dxy 71 -0.454312 2 N dxy
39 -0.438014 1 La fxxz 27 -0.410696 1 La dxz
15 -0.316675 1 La pz 59 0.272917 2 N pz
38 -0.172873 1 La fxxy 44 0.164016 1 La fyyz
Vector 67 Occ=0.000000D+00 E= 4.695874D+00
MO Center= 2.0D+00, 1.1D-10, -4.3D-11, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.856894 2 N dxy 71 -1.149334 2 N dxy
66 -0.732870 2 N dxz 72 0.453614 2 N dxz
38 -0.436889 1 La fxxy 26 -0.409518 1 La dxy
14 -0.315622 1 La py 58 0.272755 2 N py
39 0.172429 1 La fxxz 43 0.163453 1 La fyyy
Vector 68 Occ=0.000000D+00 E= 4.965130D+00
MO Center= 2.0D+00, -4.2D-11, -2.7D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 4.188920 2 N s 13 -2.231211 1 La px
5 1.866216 1 La s 57 -1.847381 2 N px
25 -1.796209 1 La dxx 64 -1.202607 2 N dxx
73 -1.154556 2 N dyy 75 -1.121861 2 N dzz
52 -1.113931 2 N s 19 -0.710801 1 La dxx
Vector 69 Occ=0.000000D+00 E= 1.242688D+01
MO Center= 2.0D+00, 1.8D-10, 1.8D-10, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 7.033443 2 N s 56 5.713248 2 N s
64 -3.199065 2 N dxx 67 -3.197929 2 N dyy
69 -3.197617 2 N dzz 70 -2.422707 2 N dxx
73 -2.429402 2 N dyy 75 -2.429528 2 N dzz
60 -1.975640 2 N s 48 -1.845467 2 N s
Vector 70 Occ=0.000000D+00 E= 1.325378D+01
MO Center= -4.5D-02, -7.8D-11, 3.1D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.556332 1 La py 38 -2.854576 1 La fxxy
43 -2.851246 1 La fyyy 45 -2.851257 1 La fyzz
8 -2.609155 1 La py 15 -1.798781 1 La pz
11 1.694512 1 La py 39 1.126949 1 La fxxz
44 1.125619 1 La fyyz 46 1.125641 1 La fzzz
Vector 71 Occ=0.000000D+00 E= 1.325606D+01
MO Center= -4.5D-02, -7.0D-11, -1.8D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 4.555612 1 La pz 39 -2.854331 1 La fxxz
44 -2.850881 1 La fyyz 46 -2.850883 1 La fzzz
9 -2.609196 1 La pz 14 1.798494 1 La py
12 1.694730 1 La pz 38 -1.126852 1 La fxxy
43 -1.125489 1 La fyyy 45 -1.125496 1 La fyzz
Vector 72 Occ=0.000000D+00 E= 1.339598D+01
MO Center= -3.8D-02, -3.6D-11, -3.5D-11, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 6.752403 1 La px 40 -3.758245 1 La fxyy
42 -3.758314 1 La fxzz 37 -3.655184 1 La fxxx
7 -2.808629 1 La px 10 1.160844 1 La px
5 1.110100 1 La s 60 -0.982486 2 N s
61 0.351918 2 N px 52 -0.338929 2 N s
Vector 73 Occ=0.000000D+00 E= 1.728058D+01
MO Center= -4.6D-02, 1.7D-12, 1.6D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 32.688171 1 La s 3 -14.557629 1 La s
2 -11.001999 1 La s 19 -9.114095 1 La dxx
22 -9.144028 1 La dyy 24 -9.144040 1 La dzz
1 6.828406 1 La s 5 6.266150 1 La s
28 -2.328081 1 La dyy 30 -2.328076 1 La dzz
Vector 74 Occ=0.000000D+00 E= 3.543379D+01
MO Center= -4.5D-02, -4.8D-14, -4.8D-14, r^2= 8.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 15.037355 1 La s 2 -6.706151 1 La s
3 -6.381354 1 La s 1 5.620510 1 La s
19 -4.218330 1 La dxx 22 -4.229656 1 La dyy
24 -4.229657 1 La dzz 5 2.585029 1 La s
28 -0.973149 1 La dyy 30 -0.973148 1 La dzz
Vector 75 Occ=0.000000D+00 E= 4.887754D+01
MO Center= 2.0D+00, -2.1D-12, -2.1D-12, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.246499 2 N s 52 5.226418 2 N s
48 -4.330067 2 N s 47 2.610837 2 N s
64 -2.465195 2 N dxx 67 -2.467545 2 N dyy
69 -2.467707 2 N dzz 70 -2.474119 2 N dxx
73 -2.465439 2 N dyy 75 -2.465390 2 N dzz
Line search:
step= 1.00 grad=-1.9D-02 hess= 6.3D-03 energy= -85.972863 mode=downhill
new step= 1.50 predicted energy= -85.974428
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 La 57.0000 -0.00533807 0.00000000 0.00000000
2 N 7.0000 1.97884588 0.00000000 0.00000000
Atomic Mass
-----------
La 138.906100
N 14.003070
Effective nuclear repulsion energy (a.u.) 106.4123725394
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
25.6013483509 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=La1N1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
La Def2-TZVP 14 46 6s4p3d1f
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 17
Alpha electrons : 9
Beta electrons : 8
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 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
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
La 1.95 123 11.0 590
N 0.65 49 11.0 434
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=pbe formula=La1N1 charge=1 mult=2
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-08
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -85.9706883227 1.58D-01 4.65D-02 103.5
Setting level-shift to 2.00 to force positive preconditioner
2 -85.9718674494 6.06D-02 1.69D-02 104.9
Setting level-shift to 2.00 to force positive preconditioner
3 -85.9720830321 1.77D-02 4.50D-03 105.9
Setting level-shift to 2.00 to force positive preconditioner
4 -85.9721835638 1.83D-02 4.30D-03 107.3
Setting level-shift to 2.00 to force positive preconditioner
5 -85.9722219611 8.40D-03 2.48D-03 108.1
Setting level-shift to 2.00 to force positive preconditioner
6 -85.9722404161 8.84D-03 2.46D-03 109.5
Setting level-shift to 2.00 to force positive preconditioner
7 -85.9722519459 4.66D-03 1.83D-03 110.4
Setting level-shift to 2.00 to force positive preconditioner
8 -85.9722615222 7.19D-03 1.83D-03 111.7
Setting level-shift to 2.00 to force positive preconditioner
9 -85.9722675141 3.38D-03 1.27D-03 112.5
Setting level-shift to 2.00 to force positive preconditioner
10 -85.9722709287 4.12D-03 1.34D-03 113.8
Setting level-shift to 2.00 to force positive preconditioner
11 -85.9722734018 2.18D-03 1.00D-03 114.7
12 -85.9722804999 5.27D-04 2.02D-04 118.7
13 -85.9722806645 1.62D-04 6.29D-05 121.7
Total DFT energy = -85.972280664485
One electron energy = -164.091589699196
Coulomb energy = 68.526001221322
Exchange-Corr. energy = -10.942413202993
Nuclear repulsion energy = 20.535721016383
Numeric. integr. density = 17.000002530062
Total iterative time = 18.9s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.415303D+01
MO Center= 2.0D+00, -1.4D-12, 4.5D-13, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.559303 2 N s 48 0.456527 2 N s
56 0.048080 2 N s 52 0.026669 2 N s
Vector 2 Occ=1.000000D+00 E=-1.640504D+00
MO Center= 7.7D-03, -1.1D-11, 1.1D-11, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.046893 1 La s 3 -0.976671 1 La s
1 -0.481119 1 La s 4 -0.351103 1 La s
Vector 3 Occ=1.000000D+00 E=-1.044592D+00
MO Center= 3.4D-01, -1.2D-10, 5.0D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.460731 1 La px 7 0.300410 1 La px
52 0.216151 2 N s 56 0.103079 2 N s
48 -0.073929 2 N s 53 -0.068090 2 N px
13 0.065033 1 La px 2 0.061984 1 La s
3 -0.058498 1 La s 47 -0.049240 2 N s
Vector 4 Occ=1.000000D+00 E=-1.020119D+00
MO Center= -4.7D-03, 2.5D-10, -1.0D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.472489 1 La py 8 0.322335 1 La py
12 -0.186493 1 La pz 14 0.163162 1 La py
9 -0.127227 1 La pz 15 -0.064401 1 La pz
Vector 5 Occ=1.000000D+00 E=-1.010245D+00
MO Center= -8.2D-03, -2.3D-11, 5.8D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.470177 1 La pz 9 0.322633 1 La pz
11 0.185581 1 La py 15 0.170975 1 La pz
8 0.127344 1 La py 14 0.067484 1 La py
Vector 6 Occ=1.000000D+00 E=-7.498784D-01
MO Center= 1.5D+00, -7.5D-10, 2.8D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.563786 2 N s 56 0.297001 2 N s
10 -0.273608 1 La px 3 -0.195232 1 La s
48 -0.180415 2 N s 7 -0.170177 1 La px
2 0.162572 1 La s 47 -0.118812 2 N s
19 0.107145 1 La dxx 13 -0.094532 1 La px
Vector 7 Occ=1.000000D+00 E=-4.400625D-01
MO Center= 1.6D+00, -2.5D-09, 9.9D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.357414 1 La dxy 54 0.357737 2 N py
58 0.320517 2 N py 26 0.248351 1 La dxy
50 0.237400 2 N py 21 -0.141073 1 La dxz
55 -0.141200 2 N pz 59 -0.126509 2 N pz
38 0.105065 1 La fxxy 27 -0.098025 1 La dxz
Vector 8 Occ=1.000000D+00 E=-3.997234D-01
MO Center= 1.5D+00, -1.1D-10, -1.2D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.413527 1 La dxz 55 0.330794 2 N pz
59 0.303981 2 N pz 27 0.302223 1 La dxz
51 0.223459 2 N pz 20 0.163221 1 La dxy
54 0.130566 2 N py 58 0.119983 2 N py
26 0.119289 1 La dxy 39 0.101941 1 La fxxz
Vector 9 Occ=1.000000D+00 E=-3.812752D-01
MO Center= 1.4D+00, 3.3D-09, -1.1D-09, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.368428 2 N px 19 -0.331411 1 La dxx
25 -0.262697 1 La dxx 57 0.263651 2 N px
49 0.250922 2 N px 56 0.222865 2 N s
22 0.177007 1 La dyy 24 0.168243 1 La dzz
3 0.161122 1 La s 60 0.151243 2 N s
Vector 10 Occ=0.000000D+00 E=-2.876714D-01
MO Center= -6.3D-02, -2.3D-09, 9.2D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.563440 1 La dyz 29 0.483688 1 La dyz
5 -0.380117 1 La s 28 -0.341242 1 La dyy
22 -0.331638 1 La dyy 3 0.301472 1 La s
24 0.271235 1 La dzz 2 -0.227005 1 La s
30 0.176291 1 La dzz 35 0.161063 1 La dyz
Vector 11 Occ=0.000000D+00 E=-2.857732D-01
MO Center= -2.0D-02, -8.1D-10, 3.2D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.686177 1 La dyz 29 0.582988 1 La dyz
22 0.320691 1 La dyy 24 -0.320710 1 La dzz
28 0.272445 1 La dyy 30 -0.272496 1 La dzz
35 0.194927 1 La dyz 34 0.091091 1 La dyy
36 -0.091108 1 La dzz 41 -0.047009 1 La fxyz
Vector 12 Occ=0.000000D+00 E=-2.788364D-01
MO Center= -2.5D-01, -9.4D-10, 2.2D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.764553 1 La s 3 -0.524536 1 La s
2 0.403220 1 La s 23 0.306354 1 La dyz
30 0.274679 1 La dzz 29 0.250690 1 La dyz
24 0.221720 1 La dzz 13 -0.196404 1 La px
4 -0.189906 1 La s 1 -0.177062 1 La s
Vector 13 Occ=0.000000D+00 E=-2.322800D-01
MO Center= -2.6D-01, -1.6D-09, 6.0D-10, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.730502 1 La dxy 26 0.685465 1 La dxy
14 -0.424273 1 La py 32 0.414841 1 La dxy
11 0.315662 1 La py 21 -0.288332 1 La dxz
27 -0.270556 1 La dxz 58 -0.218484 2 N py
54 -0.179603 2 N py 17 -0.175941 1 La py
Vector 14 Occ=0.000000D+00 E=-2.197242D-01
MO Center= -2.9D-01, 6.0D-10, 2.0D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.653296 1 La dxz 27 0.627484 1 La dxz
15 -0.505496 1 La pz 33 0.446306 1 La dxz
12 0.374541 1 La pz 20 0.257858 1 La dxy
26 0.247670 1 La dxy 18 -0.240972 1 La pz
59 -0.218813 2 N pz 14 -0.199520 1 La py
Vector 15 Occ=0.000000D+00 E=-1.817316D-01
MO Center= -1.0D+00, -2.7D-10, -3.6D-10, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.668467 1 La s 60 -0.507647 2 N s
16 -0.411925 1 La px 10 0.399006 1 La px
31 0.387158 1 La dxx 61 0.239511 2 N px
57 0.231041 2 N px 30 -0.204465 1 La dzz
6 0.202954 1 La s 36 -0.199050 1 La dzz
Vector 16 Occ=0.000000D+00 E=-1.611754D-01
MO Center= 2.8D-01, 2.3D-09, -9.5D-10, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.918915 1 La py 17 0.869169 1 La py
11 -0.569038 1 La py 38 -0.437792 1 La fxxy
15 -0.362698 1 La pz 18 -0.343059 1 La pz
20 0.344199 1 La dxy 26 0.310189 1 La dxy
45 -0.258861 1 La fyzz 43 -0.253383 1 La fyyy
Vector 17 Occ=0.000000D+00 E=-1.513953D-01
MO Center= 3.6D-01, -1.1D-09, -1.5D-11, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.884306 1 La pz 15 0.789439 1 La pz
12 -0.493445 1 La pz 39 -0.431234 1 La fxxz
21 0.401069 1 La dxz 27 0.366615 1 La dxz
17 0.349035 1 La py 14 0.311587 1 La py
33 0.280610 1 La dxz 63 -0.224244 2 N pz
Vector 18 Occ=0.000000D+00 E=-9.960667D-02
MO Center= 1.8D+00, -4.5D-09, 1.8D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.957949 1 La s 16 1.381586 1 La px
60 -1.278207 2 N s 5 1.116497 1 La s
13 0.779577 1 La px 4 -0.632366 1 La s
36 -0.612741 1 La dzz 34 -0.577216 1 La dyy
28 -0.478955 1 La dyy 30 -0.465927 1 La dzz
Vector 19 Occ=0.000000D+00 E=-7.323635D-02
MO Center= -1.4D+00, -1.6D-09, 5.0D-10, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.654166 1 La s 60 2.454025 2 N s
31 -2.232085 1 La dxx 16 -1.572075 1 La px
4 -1.259444 1 La s 36 -0.959575 1 La dzz
34 -0.949720 1 La dyy 25 -0.887767 1 La dxx
13 -0.779728 1 La px 28 -0.714623 1 La dyy
Vector 20 Occ=0.000000D+00 E=-3.922854D-02
MO Center= 3.0D-02, 6.1D-09, -2.4D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.020396 1 La dxy 33 -0.797453 1 La dxz
26 -0.738023 1 La dxy 20 -0.460175 1 La dxy
27 0.291298 1 La dxz 21 0.181632 1 La dxz
17 0.104341 1 La py 38 -0.079831 1 La fxxy
62 -0.071958 2 N py 58 -0.048309 2 N py
Vector 21 Occ=0.000000D+00 E=-3.468325D-02
MO Center= -1.8D-02, -8.7D-11, 2.2D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.083932 1 La dxz 32 0.822530 1 La dxy
27 -0.767769 1 La dxz 21 -0.462473 1 La dxz
26 -0.303039 1 La dxy 20 -0.182539 1 La dxy
18 0.137943 1 La pz 63 -0.129683 2 N pz
39 -0.087922 1 La fxxz 17 0.054445 1 La py
Vector 22 Occ=0.000000D+00 E=-3.223251D-02
MO Center= -4.7D-03, 8.4D-10, -3.7D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.498744 1 La dyz 34 0.709950 1 La dyy
36 -0.708580 1 La dzz 29 -0.587236 1 La dyz
23 -0.395678 1 La dyz 28 -0.277639 1 La dyy
30 0.278170 1 La dzz 22 -0.187274 1 La dyy
24 0.187213 1 La dzz
Vector 23 Occ=0.000000D+00 E=-3.221018D-02
MO Center= -2.3D-03, 5.1D-10, -1.5D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.417285 1 La dyz 34 -0.860791 1 La dyy
36 0.636616 1 La dzz 29 -0.555237 1 La dyz
23 -0.373917 1 La dyz 30 -0.337181 1 La dzz
28 0.249446 1 La dyy 22 0.202386 1 La dyy
5 0.197751 1 La s 6 0.198318 1 La s
Vector 24 Occ=0.000000D+00 E=-2.409310D-03
MO Center= -7.3D-01, -1.9D-09, 7.3D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.515891 2 N s 61 -1.392400 2 N px
56 -1.371713 2 N s 5 -1.331913 1 La s
6 1.083073 1 La s 36 -1.010966 1 La dzz
34 -0.978257 1 La dyy 16 -0.845961 1 La px
25 -0.727948 1 La dxx 4 -0.669574 1 La s
Vector 25 Occ=0.000000D+00 E= 1.246357D-02
MO Center= 2.2D+00, -4.4D-09, 1.6D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.443227 1 La s 4 -3.815161 1 La s
6 3.507147 1 La s 36 -2.709527 1 La dzz
34 -2.668986 1 La dyy 60 -2.454061 2 N s
25 -2.310668 1 La dxx 31 -1.940753 1 La dxx
61 1.821739 2 N px 28 -1.581436 1 La dyy
Vector 26 Occ=0.000000D+00 E= 4.585904D-02
MO Center= 1.6D+00, -3.0D-08, 1.2D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -2.438130 2 N py 32 2.365491 1 La dxy
17 1.543000 1 La py 63 0.962341 2 N pz
33 -0.933669 1 La dxz 14 -0.798491 1 La py
18 -0.609030 1 La pz 58 0.463213 2 N py
11 0.405727 1 La py 15 0.315171 1 La pz
Vector 27 Occ=0.000000D+00 E= 5.238250D-02
MO Center= 1.3D+00, 3.2D-08, -1.7D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.649849 1 La s 6 5.537310 1 La s
4 -4.607880 1 La s 34 -3.442861 1 La dyy
36 -3.452139 1 La dzz 60 -3.171894 2 N s
28 -2.308951 1 La dyy 30 -2.305469 1 La dzz
31 -2.294490 1 La dxx 25 -2.040204 1 La dxx
Vector 28 Occ=0.000000D+00 E= 5.349099D-02
MO Center= 1.6D+00, 1.3D-09, 3.7D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 -2.444518 2 N pz 33 2.318600 1 La dxz
18 1.539190 1 La pz 62 -0.964863 2 N py
32 0.915163 1 La dxy 15 -0.871947 1 La pz
17 0.607525 1 La py 59 0.499823 2 N pz
12 0.436348 1 La pz 14 -0.344156 1 La py
Vector 29 Occ=0.000000D+00 E= 6.907918D-02
MO Center= 9.8D-02, 6.5D-09, -2.5D-09, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.773209 1 La py 11 -2.963116 1 La py
15 -2.673510 1 La pz 38 -2.361300 1 La fxxy
45 -2.171434 1 La fyzz 43 -2.156301 1 La fyyy
12 1.169596 1 La pz 39 0.932049 1 La fxxz
46 0.860598 1 La fzzz 44 0.828707 1 La fyyz
Vector 30 Occ=0.000000D+00 E= 7.382447D-02
MO Center= -5.4D-02, 1.7D-10, 7.7D-09, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.558372 2 N s 31 -5.356029 1 La dxx
5 4.895099 1 La s 4 -4.192042 1 La s
6 3.436371 1 La s 16 -3.335247 1 La px
56 -2.975513 2 N s 34 -2.398504 1 La dyy
36 -2.394827 1 La dzz 28 -2.142127 1 La dyy
Vector 31 Occ=0.000000D+00 E= 7.428614D-02
MO Center= 1.3D-01, -2.3D-09, -6.6D-09, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.804172 1 La pz 12 -2.975741 1 La pz
14 2.685729 1 La py 39 -2.375716 1 La fxxz
46 -2.178254 1 La fzzz 44 -2.162139 1 La fyyz
11 -1.174579 1 La py 38 -0.937737 1 La fxxy
45 -0.883691 1 La fyzz 43 -0.849710 1 La fyyy
Vector 32 Occ=0.000000D+00 E= 2.376364D-01
MO Center= 1.4D-01, 7.6D-11, -8.0D-11, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.302060 1 La px 41 -2.484729 1 La fxyz
5 2.227969 1 La s 42 -2.193995 1 La fxzz
60 -2.103110 2 N s 10 -1.303237 1 La px
37 -1.093170 1 La fxxx 61 0.785352 2 N px
16 0.489351 1 La px 40 0.458775 1 La fxyy
Vector 33 Occ=0.000000D+00 E= 2.381830D-01
MO Center= 8.3D-02, 1.6D-10, -7.2D-11, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.743983 1 La fxyz 40 1.284208 1 La fxyy
42 -1.285664 1 La fxzz 74 0.139679 2 N dyz
73 0.065388 2 N dyy 75 -0.065428 2 N dzz
Vector 34 Occ=0.000000D+00 E= 2.432572D-01
MO Center= -5.4D-03, -5.2D-11, 2.0D-11, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.129483 1 La fyzz 44 -1.051361 1 La fyyz
43 -0.738300 1 La fyyy 46 0.280353 1 La fzzz
15 0.134025 1 La pz 12 -0.054260 1 La pz
14 0.054320 1 La py 39 -0.038557 1 La fxxz
Vector 35 Occ=0.000000D+00 E= 2.432584D-01
MO Center= -5.4D-03, -2.1D-11, 7.5D-12, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.171957 1 La fyyz 45 0.946285 1 La fyzz
46 -0.695814 1 La fzzz 43 -0.385422 1 La fyyy
14 0.129858 1 La py 11 -0.052474 1 La py
15 -0.052365 1 La pz 38 -0.031221 1 La fxxy
Vector 36 Occ=0.000000D+00 E= 2.507720D-01
MO Center= 7.4D-01, 7.7D-11, 6.2D-11, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 12.803195 1 La px 5 11.626076 1 La s
60 -7.320854 2 N s 10 -5.047466 1 La px
37 -4.265227 1 La fxxx 40 -3.769707 1 La fxyy
42 -3.074423 1 La fxzz 4 -2.883393 1 La s
61 2.788863 2 N px 16 1.649288 1 La px
Vector 37 Occ=0.000000D+00 E= 3.006078D-01
MO Center= -1.9D-02, -2.5D-10, 1.3D-10, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.733223 1 La s 4 -16.371485 1 La s
25 -9.383773 1 La dxx 28 -8.511674 1 La dyy
30 -8.518435 1 La dzz 34 -6.856346 1 La dyy
36 -6.848062 1 La dzz 31 -6.619686 1 La dxx
6 6.021815 1 La s 3 2.731207 1 La s
Vector 38 Occ=0.000000D+00 E= 3.104517D-01
MO Center= 5.3D-02, 2.7D-10, -1.1D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.126173 1 La fxxy 39 -0.839215 1 La fxxz
32 0.834014 1 La dxy 45 -0.765268 1 La fyzz
43 -0.753761 1 La fyyy 14 0.646347 1 La py
26 -0.435764 1 La dxy 20 0.380981 1 La dxy
62 -0.374399 2 N py 33 -0.329192 1 La dxz
Vector 39 Occ=0.000000D+00 E= 3.244847D-01
MO Center= 4.8D-02, 4.9D-11, 4.2D-11, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.107493 1 La fxxz 33 0.829453 1 La dxz
38 0.831844 1 La fxxy 46 -0.779723 1 La fzzz
44 -0.771291 1 La fyyz 15 0.694364 1 La pz
27 -0.481264 1 La dxz 21 0.451410 1 La dxz
63 -0.344028 2 N pz 32 0.327391 1 La dxy
Vector 40 Occ=0.000000D+00 E= 4.246134D-01
MO Center= -3.4D-01, 6.2D-11, -1.1D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.582690 1 La s 31 -2.363268 1 La dxx
28 -2.251196 1 La dyy 30 -1.869458 1 La dzz
25 1.592394 1 La dxx 56 -1.472647 2 N s
4 -1.352824 1 La s 19 -1.182883 1 La dxx
57 0.942125 2 N px 13 0.934128 1 La px
Vector 41 Occ=0.000000D+00 E= 4.314187D-01
MO Center= 7.2D-04, 3.8D-10, -1.4D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.280412 1 La dyz 23 -1.662850 1 La dyz
35 -1.083287 1 La dyz 28 1.046030 1 La dyy
30 -1.039273 1 La dzz 22 -0.761343 1 La dyy
24 0.759233 1 La dzz 34 -0.494942 1 La dyy
36 0.495653 1 La dzz 74 0.050309 2 N dyz
Vector 42 Occ=0.000000D+00 E= 4.317023D-01
MO Center= -8.0D-03, 4.0D-10, -1.6D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.054297 1 La dyz 23 -1.498187 1 La dyz
30 1.403484 1 La dzz 35 -0.975953 1 La dyz
24 -0.908087 1 La dzz 28 -0.844587 1 La dyy
22 0.731415 1 La dyy 34 0.561092 1 La dyy
5 -0.531250 1 La s 36 -0.506912 1 La dzz
Vector 43 Occ=0.000000D+00 E= 4.503161D-01
MO Center= 9.3D-02, -2.3D-10, 9.7D-11, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 3.001275 1 La dxy 20 -2.050033 1 La dxy
32 -1.442050 1 La dxy 27 -1.184606 1 La dxz
21 0.809150 1 La dxz 33 0.569178 1 La dxz
38 0.470070 1 La fxxy 14 0.361795 1 La py
43 -0.253743 1 La fyyy 45 -0.250678 1 La fyzz
Vector 44 Occ=0.000000D+00 E= 4.606376D-01
MO Center= 9.3D-02, -1.7D-10, 1.6D-10, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.026150 1 La dxz 21 -2.047424 1 La dxz
33 -1.449839 1 La dxz 26 1.194425 1 La dxy
20 -0.808120 1 La dxy 32 -0.572253 1 La dxy
39 0.541866 1 La fxxz 15 0.421464 1 La pz
44 -0.291928 1 La fyyz 46 -0.288278 1 La fzzz
Vector 45 Occ=0.000000D+00 E= 5.488474D-01
MO Center= 1.5D+00, -3.2D-09, 1.3D-09, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 9.198875 2 N s 60 -8.188275 2 N s
13 3.845078 1 La px 52 -3.572624 2 N s
4 2.426540 1 La s 16 2.358072 1 La px
31 2.345819 1 La dxx 40 -1.855062 1 La fxyy
70 -1.859588 2 N dxx 42 -1.825981 1 La fxzz
Vector 46 Occ=0.000000D+00 E= 6.302551D-01
MO Center= 1.7D+00, 2.9D-09, -1.1D-09, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.585928 1 La px 56 -10.308730 2 N s
57 4.699741 2 N px 25 4.635304 1 La dxx
42 -3.885048 1 La fxzz 40 -3.828928 1 La fxyy
10 -3.412806 1 La px 4 3.262390 1 La s
52 2.315814 2 N s 5 -1.442405 1 La s
Vector 47 Occ=0.000000D+00 E= 6.504960D-01
MO Center= 2.1D+00, -4.8D-09, 1.9D-09, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.936237 2 N py 62 -1.530435 2 N py
26 -1.297354 1 La dxy 32 1.206795 1 La dxy
54 -0.778662 2 N py 59 -0.764241 2 N pz
38 -0.713033 1 La fxxy 63 0.604069 2 N pz
17 0.598311 1 La py 27 0.512071 1 La dxz
Vector 48 Occ=0.000000D+00 E= 6.766467D-01
MO Center= 2.1D+00, -6.7D-10, 4.1D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.920892 2 N pz 63 -1.500911 2 N pz
27 -1.219064 1 La dxz 33 1.156776 1 La dxz
55 -0.793572 2 N pz 58 0.758185 2 N py
39 -0.725504 1 La fxxz 62 -0.592416 2 N py
18 0.580753 1 La pz 26 -0.481170 1 La dxy
Vector 49 Occ=0.000000D+00 E= 6.936650D-01
MO Center= 1.2D+00, 4.4D-09, -1.9D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 13.429176 1 La px 56 -7.208163 2 N s
40 -6.223929 1 La fxyy 42 -6.219397 1 La fxzz
10 -4.923241 1 La px 25 4.669161 1 La dxx
5 -3.327793 1 La s 37 -2.874859 1 La fxxx
4 1.726274 1 La s 52 1.375899 2 N s
Vector 50 Occ=0.000000D+00 E= 7.774747D-01
MO Center= 2.4D-02, 4.2D-10, -1.6D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.440553 1 La py 43 -5.948811 1 La fyyy
45 -5.953647 1 La fyzz 38 -5.587136 1 La fxxy
15 -4.910108 1 La pz 11 -4.387629 1 La py
44 2.340798 1 La fyyz 46 2.350918 1 La fzzz
39 2.205162 1 La fxxz 12 1.731734 1 La pz
Vector 51 Occ=0.000000D+00 E= 7.855644D-01
MO Center= 2.2D-02, 1.7D-10, 5.8D-11, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 12.422680 1 La pz 44 -5.938034 1 La fyyz
46 -5.942817 1 La fzzz 39 -5.604232 1 La fxxz
14 4.903052 1 La py 12 -4.379312 1 La pz
43 -2.342534 1 La fyyy 45 -2.352684 1 La fyzz
38 -2.211910 1 La fxxy 11 -1.728451 1 La py
Vector 52 Occ=0.000000D+00 E= 8.554903D-01
MO Center= 1.9D+00, 1.1D-09, -4.3D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.290814 2 N dyz 41 -0.911837 1 La fxyz
73 0.603067 2 N dyy 75 -0.603145 2 N dzz
40 -0.425918 1 La fxyy 42 0.426160 1 La fxzz
29 -0.309164 1 La dyz 28 -0.144497 1 La dyy
30 0.144414 1 La dzz 23 0.123211 1 La dyz
Vector 53 Occ=0.000000D+00 E= 8.562408D-01
MO Center= 1.9D+00, 9.4D-10, -3.7D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.204082 2 N dyz 13 -0.960588 1 La px
41 -0.849172 1 La fxyz 40 0.814194 1 La fxyy
73 -0.761539 2 N dyy 56 0.714837 2 N s
75 0.526999 2 N dzz 5 0.441298 1 La s
25 -0.340214 1 La dxx 10 0.306655 1 La px
Vector 54 Occ=0.000000D+00 E= 9.818232D-01
MO Center= -2.7D-01, 1.9D-10, -3.8D-11, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 20.136181 1 La px 5 14.676583 1 La s
37 -8.721694 1 La fxxx 40 -8.459566 1 La fxyy
42 -8.485963 1 La fxzz 10 -7.327198 1 La px
60 -5.452499 2 N s 28 -3.191168 1 La dyy
30 -3.198580 1 La dzz 25 -2.719515 1 La dxx
Vector 55 Occ=0.000000D+00 E= 1.028015D+00
MO Center= 4.4D-01, -1.6D-11, -5.2D-11, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 21.888686 1 La s 25 -7.494608 1 La dxx
13 -7.383822 1 La px 28 -6.921805 1 La dyy
30 -6.921858 1 La dzz 3 -6.462520 1 La s
31 -4.010427 1 La dxx 34 -3.640975 1 La dyy
36 -3.639237 1 La dzz 42 2.959042 1 La fxzz
Vector 56 Occ=0.000000D+00 E= 1.129733D+00
MO Center= 1.6D+00, 9.3D-11, -3.8D-11, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.339365 1 La fxxy 71 2.041224 2 N dxy
26 1.197589 1 La dxy 39 -0.923357 1 La fxxz
58 -0.926109 2 N py 72 -0.805680 2 N dxz
14 -0.574113 1 La py 27 -0.472694 1 La dxz
59 0.365540 2 N pz 32 -0.316840 1 La dxy
Vector 57 Occ=0.000000D+00 E= 1.157941D+00
MO Center= 1.6D+00, -3.0D-10, 1.2D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.278682 1 La fxxz 72 2.045057 2 N dxz
27 1.185509 1 La dxz 59 -0.928353 2 N pz
38 0.899407 1 La fxxy 71 0.807193 2 N dxy
15 -0.494333 1 La pz 26 0.467926 1 La dxy
58 -0.366425 2 N py 33 -0.315170 1 La dxz
Vector 58 Occ=0.000000D+00 E= 1.614291D+00
MO Center= 1.5D+00, -1.4D-10, 5.2D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 10.287982 2 N s 4 -7.812108 1 La s
3 4.805940 1 La s 57 -4.572703 2 N px
13 -3.030604 1 La px 52 -2.605825 2 N s
25 -2.387215 1 La dxx 37 -2.178941 1 La fxxx
75 -2.065144 2 N dzz 73 -2.046118 2 N dyy
Vector 59 Occ=0.000000D+00 E= 1.925620D+00
MO Center= 2.0D+00, -1.4D-10, 6.2D-11, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 11.190154 2 N s 60 -4.623765 2 N s
73 -3.240852 2 N dyy 75 -3.248240 2 N dzz
70 -3.165853 2 N dxx 52 -2.485963 2 N s
16 1.215380 1 La px 4 1.039896 1 La s
31 0.940183 1 La dxx 5 0.897097 1 La s
Vector 60 Occ=0.000000D+00 E= 3.536586D+00
MO Center= 2.0D+00, 1.6D-10, -6.3D-11, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.509141 2 N py 50 -1.207733 2 N py
58 -1.030263 2 N py 55 -0.595665 2 N pz
62 0.573207 2 N py 51 0.476697 2 N pz
59 0.406649 2 N pz 32 -0.357804 1 La dxy
14 0.349026 1 La py 26 0.345874 1 La dxy
Vector 61 Occ=0.000000D+00 E= 3.579159D+00
MO Center= 2.0D+00, 5.1D-12, -5.5D-12, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.507328 2 N pz 51 -1.208134 2 N pz
59 -1.023747 2 N pz 54 0.594949 2 N py
63 0.568861 2 N pz 50 -0.476856 2 N py
58 -0.404078 2 N py 33 -0.354700 1 La dxz
15 0.346977 1 La pz 27 0.342229 1 La dxz
Vector 62 Occ=0.000000D+00 E= 3.695110D+00
MO Center= 1.9D+00, -3.7D-11, 4.3D-12, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.748742 1 La px 53 -1.750613 2 N px
37 -1.458304 1 La fxxx 49 1.317843 2 N px
57 0.944882 2 N px 10 -0.912694 1 La px
60 -0.872512 2 N s 40 -0.818053 1 La fxyy
42 -0.818585 1 La fxzz 4 0.526598 1 La s
Vector 63 Occ=0.000000D+00 E= 4.312610D+00
MO Center= 3.0D-03, 1.0D-11, 1.4D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 38.831765 1 La s 3 -21.430676 1 La s
5 12.782993 1 La s 22 -10.564669 1 La dyy
24 -10.565533 1 La dzz 19 -10.415124 1 La dxx
2 -4.942551 1 La s 28 -4.528685 1 La dyy
30 -4.527179 1 La dzz 25 -4.174594 1 La dxx
Vector 64 Occ=0.000000D+00 E= 4.471709D+00
MO Center= 2.0D+00, 1.4D-10, -5.3D-11, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.334116 2 N dyz 67 -0.746454 2 N dyy
69 0.680396 2 N dzz 74 -0.648846 2 N dyz
73 0.388881 2 N dyy 4 -0.306496 1 La s
75 -0.305066 2 N dzz 5 -0.228322 1 La s
41 0.200359 1 La fxyz 3 0.191299 1 La s
Vector 65 Occ=0.000000D+00 E= 4.472537D+00
MO Center= 2.0D+00, 1.3D-10, -5.2D-11, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.428708 2 N dyz 74 -0.694761 2 N dyz
67 0.667926 2 N dyy 69 -0.667929 2 N dzz
73 -0.324802 2 N dyy 75 0.324805 2 N dzz
41 0.214578 1 La fxyz 40 0.100314 1 La fxyy
42 -0.100318 1 La fxzz 29 0.071035 1 La dyz
Vector 66 Occ=0.000000D+00 E= 4.631120D+00
MO Center= 2.0D+00, 1.4D-11, -5.9D-12, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.863206 2 N dxy 71 -1.209620 2 N dxy
66 -0.735416 2 N dxz 38 -0.510077 1 La fxxy
72 0.477443 2 N dxz 26 -0.450326 1 La dxy
58 0.325596 2 N py 14 -0.311798 1 La py
39 0.201330 1 La fxxz 27 0.177746 1 La dxz
Vector 67 Occ=0.000000D+00 E= 4.672413D+00
MO Center= 2.0D+00, -9.4D-11, 2.8D-11, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.863297 2 N dxz 72 -1.205724 2 N dxz
65 0.735452 2 N dxy 39 -0.506892 1 La fxxz
71 -0.475905 2 N dxy 27 -0.448054 1 La dxz
59 0.324911 2 N pz 15 -0.310867 1 La pz
38 -0.200072 1 La fxxy 26 -0.176849 1 La dxy
Vector 68 Occ=0.000000D+00 E= 4.934104D+00
MO Center= 2.0D+00, -5.7D-11, 2.8D-11, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 4.584638 2 N s 13 -2.410109 1 La px
57 -2.044717 2 N px 5 2.007033 1 La s
25 -1.921443 1 La dxx 64 -1.208063 2 N dxx
52 -1.176026 2 N s 75 -1.179760 2 N dzz
73 -1.146498 2 N dyy 4 -1.087729 1 La s
Vector 69 Occ=0.000000D+00 E= 1.238082D+01
MO Center= 2.0D+00, -4.1D-11, -4.0D-11, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 7.016145 2 N s 56 5.830191 2 N s
64 -3.202977 2 N dxx 67 -3.199620 2 N dyy
69 -3.201321 2 N dzz 70 -2.442835 2 N dxx
73 -2.449519 2 N dyy 75 -2.448691 2 N dzz
60 -1.997205 2 N s 48 -1.848718 2 N s
Vector 70 Occ=0.000000D+00 E= 1.325897D+01
MO Center= -5.4D-03, 1.9D-11, -7.5D-12, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.567113 1 La py 38 -2.859011 1 La fxxy
43 -2.855478 1 La fyyy 45 -2.855464 1 La fyzz
8 -2.609225 1 La py 15 -1.802641 1 La pz
11 1.690524 1 La py 39 1.128452 1 La fxxz
44 1.127078 1 La fyyz 46 1.127049 1 La fzzz
Vector 71 Occ=0.000000D+00 E= 1.326246D+01
MO Center= -5.4D-03, 1.4D-11, 3.6D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 4.565945 1 La pz 39 -2.858384 1 La fxxz
44 -2.854918 1 La fyyz 46 -2.854905 1 La fzzz
9 -2.609276 1 La pz 14 1.802180 1 La py
12 1.690903 1 La pz 38 -1.128205 1 La fxxy
43 -1.126840 1 La fyyy 45 -1.126813 1 La fyzz
Vector 72 Occ=0.000000D+00 E= 1.341434D+01
MO Center= -3.3D-04, 5.7D-12, 9.6D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 6.874028 1 La px 40 -3.800169 1 La fxyy
42 -3.800123 1 La fxzz 37 -3.665471 1 La fxxx
7 -2.810333 1 La px 5 1.215008 1 La s
10 1.131347 1 La px 60 -1.049832 2 N s
61 0.364500 2 N px 52 -0.231331 2 N s
Vector 73 Occ=0.000000D+00 E= 1.728386D+01
MO Center= -6.7D-03, 3.6D-12, 3.4D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 32.678976 1 La s 3 -14.547040 1 La s
2 -10.999277 1 La s 19 -9.105449 1 La dxx
22 -9.138877 1 La dyy 24 -9.138909 1 La dzz
1 6.826882 1 La s 5 6.253576 1 La s
28 -2.322402 1 La dyy 30 -2.322371 1 La dzz
Vector 74 Occ=0.000000D+00 E= 3.543907D+01
MO Center= -5.4D-03, 6.3D-15, -1.1D-15, r^2= 8.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 15.033105 1 La s 2 -6.704406 1 La s
3 -6.377331 1 La s 1 5.619436 1 La s
19 -4.215176 1 La dxx 22 -4.227469 1 La dyy
24 -4.227473 1 La dzz 5 2.579640 1 La s
28 -0.971320 1 La dyy 30 -0.971315 1 La dzz
Vector 75 Occ=0.000000D+00 E= 4.890281D+01
MO Center= 2.0D+00, 1.3D-12, 1.3D-12, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.344951 2 N s 52 5.211406 2 N s
48 -4.333994 2 N s 47 2.612057 2 N s
70 -2.499596 2 N dxx 73 -2.481744 2 N dyy
75 -2.481720 2 N dzz 64 -2.466709 2 N dxx
67 -2.471733 2 N dyy 69 -2.471693 2 N dzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.413799D+01
MO Center= 2.0D+00, -8.9D-13, 2.5D-13, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.559746 2 N s 48 0.456947 2 N s
56 0.043285 2 N s 52 0.025136 2 N s
Vector 2 Occ=1.000000D+00 E=-1.638572D+00
MO Center= 6.1D-03, 2.2D-12, 6.4D-12, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.048428 1 La s 3 -0.981801 1 La s
1 -0.481740 1 La s 4 -0.344923 1 La s
Vector 3 Occ=1.000000D+00 E=-1.033637D+00
MO Center= 2.6D-01, -2.1D-10, 8.5D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.472890 1 La px 7 0.310223 1 La px
52 0.185716 2 N s 13 0.081659 1 La px
56 0.081955 2 N s 53 -0.065188 2 N px
48 -0.063852 2 N s 2 0.051083 1 La s
4 -0.047681 1 La s 47 -0.042682 2 N s
Vector 4 Occ=1.000000D+00 E=-1.015714D+00
MO Center= -7.4D-03, 1.6D-10, -6.4D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.471331 1 La py 8 0.323088 1 La py
12 -0.186036 1 La pz 14 0.169250 1 La py
9 -0.127524 1 La pz 15 -0.066805 1 La pz
Vector 5 Occ=1.000000D+00 E=-1.010398D+00
MO Center= -8.7D-03, -1.7D-11, 6.4D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.470390 1 La pz 9 0.322634 1 La pz
11 0.185665 1 La py 15 0.170531 1 La pz
8 0.127345 1 La py 14 0.067309 1 La py
Vector 6 Occ=1.000000D+00 E=-7.093433D-01
MO Center= 1.5D+00, -1.5D-10, 3.5D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.556035 2 N s 56 0.313834 2 N s
10 -0.244207 1 La px 3 -0.204350 1 La s
48 -0.180816 2 N s 2 0.166725 1 La s
7 -0.154057 1 La px 19 0.120601 1 La dxx
47 -0.119589 2 N s 13 -0.105191 1 La px
Vector 7 Occ=1.000000D+00 E=-3.847248D-01
MO Center= 1.4D+00, -1.1D-10, -2.3D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.450691 1 La dxz 27 0.334674 1 La dxz
55 0.315029 2 N pz 59 0.291496 2 N pz
51 0.214053 2 N pz 20 0.177890 1 La dxy
26 0.132098 1 La dxy 54 0.124343 2 N py
58 0.115055 2 N py 39 0.101299 1 La fxxz
Vector 8 Occ=1.000000D+00 E=-3.669417D-01
MO Center= 1.3D+00, 6.0D-09, -2.1D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -0.353808 2 N px 19 0.350221 1 La dxx
25 0.265206 1 La dxx 57 -0.249991 2 N px
49 -0.242174 2 N px 56 -0.240321 2 N s
22 -0.190799 1 La dyy 24 -0.171156 1 La dzz
60 -0.158718 2 N s 13 -0.136826 1 La px
Vector 9 Occ=0.000000D+00 E=-3.668807D-01
MO Center= 1.3D+00, -6.2D-09, 2.4D-09, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.499768 1 La dxy 26 0.371286 1 La dxy
54 0.294807 2 N py 58 0.275842 2 N py
50 0.199191 2 N py 21 -0.197261 1 La dxz
27 -0.146548 1 La dxz 55 -0.116362 2 N pz
59 -0.108876 2 N pz 38 0.098844 1 La fxxy
Vector 10 Occ=0.000000D+00 E=-2.844820D-01
MO Center= -3.8D-02, -1.0D-09, 4.3D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.614522 1 La dyz 29 0.524158 1 La dyz
22 -0.344284 1 La dyy 28 -0.330879 1 La dyy
24 0.315668 1 La dzz 30 0.232013 1 La dzz
5 -0.226606 1 La s 3 0.174373 1 La s
35 0.174131 1 La dyz 2 -0.136154 1 La s
Vector 11 Occ=0.000000D+00 E=-2.842676D-01
MO Center= -2.2D-02, -6.8D-10, 2.8D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.687054 1 La dyz 29 0.583463 1 La dyz
22 0.319962 1 La dyy 24 -0.320024 1 La dzz
28 0.271631 1 La dyy 30 -0.271847 1 La dzz
35 0.196975 1 La dyz 34 0.091708 1 La dyy
36 -0.091776 1 La dzz 41 -0.050458 1 La fxyz
Vector 12 Occ=0.000000D+00 E=-2.787212D-01
MO Center= -3.1D-01, -9.5D-10, 2.6D-10, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.837149 1 La s 3 -0.581826 1 La s
2 0.443352 1 La s 13 -0.233706 1 La px
30 0.229544 1 La dzz 60 -0.201959 2 N s
1 -0.194622 1 La s 4 -0.194771 1 La s
23 0.177939 1 La dyz 24 0.151594 1 La dzz
Vector 13 Occ=0.000000D+00 E=-2.170887D-01
MO Center= -2.8D-01, 9.4D-10, 1.2D-10, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.614714 1 La dxz 27 0.593467 1 La dxz
15 -0.542383 1 La pz 33 0.447038 1 La dxz
12 0.400669 1 La pz 18 -0.274504 1 La pz
20 0.242629 1 La dxy 26 0.234243 1 La dxy
59 -0.220419 2 N pz 14 -0.214081 1 La py
Vector 14 Occ=0.000000D+00 E=-2.115248D-01
MO Center= -2.4D-01, 5.3D-09, -2.1D-09, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.618358 1 La py 20 -0.570062 1 La dxy
26 -0.549549 1 La dxy 11 -0.445223 1 La py
32 -0.418106 1 La dxy 17 0.323667 1 La py
15 -0.244066 1 La pz 21 0.225005 1 La dxz
43 -0.221495 1 La fyyy 58 0.222083 2 N py
Vector 15 Occ=0.000000D+00 E=-1.784065D-01
MO Center= -9.7D-01, 4.5D-10, -5.4D-10, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.623971 1 La s 60 -0.492036 2 N s
16 -0.412368 1 La px 31 0.406945 1 La dxx
10 0.369048 1 La px 57 0.236292 2 N px
61 0.234485 2 N px 6 0.218818 1 La s
34 -0.207776 1 La dyy 36 -0.208042 1 La dzz
Vector 16 Occ=0.000000D+00 E=-1.496691D-01
MO Center= 3.9D-01, -4.5D-10, 1.7D-10, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.889279 1 La pz 15 0.747933 1 La pz
12 -0.465474 1 La pz 39 -0.439143 1 La fxxz
21 0.422583 1 La dxz 27 0.389297 1 La dxz
17 0.351033 1 La py 33 0.313745 1 La dxz
14 0.295245 1 La py 63 -0.259772 2 N pz
Vector 17 Occ=0.000000D+00 E=-1.468820D-01
MO Center= 4.6D-01, -1.2D-09, 5.6D-10, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.883264 1 La py 14 0.775127 1 La py
38 -0.480539 1 La fxxy 11 -0.464211 1 La py
20 0.446632 1 La dxy 26 0.411961 1 La dxy
32 0.378845 1 La dxy 18 -0.348659 1 La pz
62 -0.316231 2 N py 15 -0.305966 1 La pz
Vector 18 Occ=0.000000D+00 E=-9.459311D-02
MO Center= 1.8D+00, 1.1D-09, -4.1D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.364204 1 La s 16 1.308659 1 La px
60 -1.258669 2 N s 5 1.225489 1 La s
13 0.775648 1 La px 4 -0.769907 1 La s
34 -0.708350 1 La dyy 36 -0.701408 1 La dzz
30 -0.550341 1 La dzz 28 -0.543577 1 La dyy
Vector 19 Occ=0.000000D+00 E=-7.221212D-02
MO Center= -1.4D+00, 7.0D-10, -7.2D-11, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.391754 1 La s 60 2.790251 2 N s
31 -2.266695 1 La dxx 16 -1.796917 1 La px
4 -1.150495 1 La s 5 -0.944486 1 La s
13 -0.887171 1 La px 34 -0.862577 1 La dyy
36 -0.860736 1 La dzz 25 -0.848148 1 La dxx
Vector 20 Occ=0.000000D+00 E=-3.457221D-02
MO Center= -4.8D-02, 3.0D-09, -1.3D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.120000 1 La dxz 32 0.836722 1 La dxy
27 -0.772331 1 La dxz 21 -0.462425 1 La dxz
26 -0.304824 1 La dxy 20 -0.182510 1 La dxy
63 -0.165329 2 N pz 18 0.158036 1 La pz
39 -0.100546 1 La fxxz 15 0.086341 1 La pz
Vector 21 Occ=0.000000D+00 E=-3.190014D-02
MO Center= -4.8D-03, -2.5D-09, 8.4D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.507668 1 La dyz 34 0.705684 1 La dyy
36 -0.705672 1 La dzz 29 -0.593446 1 La dyz
23 -0.396442 1 La dyz 28 -0.277777 1 La dyy
30 0.277759 1 La dzz 22 -0.185558 1 La dyy
24 0.185552 1 La dzz
Vector 22 Occ=0.000000D+00 E=-3.130936D-02
MO Center= -5.4D-03, 5.3D-08, -2.1D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.410425 1 La dyz 34 -0.757478 1 La dyy
36 0.749200 1 La dzz 29 -0.554423 1 La dyz
23 -0.370658 1 La dyz 28 0.313616 1 La dyy
30 -0.278644 1 La dzz 22 0.203514 1 La dyy
24 -0.192432 1 La dzz 5 -0.110949 1 La s
Vector 23 Occ=0.000000D+00 E=-3.095716D-02
MO Center= -7.7D-02, -5.6D-08, 2.2D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.135156 1 La dxy 33 -0.842708 1 La dxz
26 -0.761604 1 La dxy 20 -0.463263 1 La dxy
27 0.300591 1 La dxz 21 0.182841 1 La dxz
62 -0.181920 2 N py 17 0.163093 1 La py
38 -0.111427 1 La fxxy 14 0.102226 1 La py
Vector 24 Occ=0.000000D+00 E=-4.529683D-04
MO Center= -7.5D-01, 2.0D-09, -7.5D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.078872 2 N s 6 1.409513 1 La s
56 -1.286539 2 N s 61 -1.275198 2 N px
36 -1.242025 1 La dzz 34 -1.189878 1 La dyy
4 -0.913932 1 La s 25 -0.897059 1 La dxx
16 -0.623728 1 La px 13 0.606162 1 La px
Vector 25 Occ=0.000000D+00 E= 1.495624D-02
MO Center= 2.2D+00, 8.1D-10, -2.2D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.938185 1 La s 4 -4.045536 1 La s
6 3.681930 1 La s 34 -2.783970 1 La dyy
36 -2.778100 1 La dzz 60 -2.405217 2 N s
25 -2.364220 1 La dxx 31 -2.245913 1 La dxx
61 1.881409 2 N px 28 -1.708468 1 La dyy
Vector 26 Occ=0.000000D+00 E= 5.463189D-02
MO Center= 1.3D+00, 2.6D-08, -9.1D-09, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.672888 1 La s 6 5.580249 1 La s
4 -4.715185 1 La s 34 -3.470985 1 La dyy
36 -3.464654 1 La dzz 60 -2.790732 2 N s
31 -2.514857 1 La dxx 28 -2.374693 1 La dyy
30 -2.376432 1 La dzz 25 -2.051474 1 La dxx
Vector 27 Occ=0.000000D+00 E= 5.535889D-02
MO Center= 1.6D+00, -5.4D-10, -1.0D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 -2.421895 2 N pz 33 2.264298 1 La dxz
18 1.554923 1 La pz 15 -1.131384 1 La pz
62 -0.955877 2 N py 32 0.893680 1 La dxy
17 0.613690 1 La py 12 0.549862 1 La pz
59 0.516828 2 N pz 14 -0.446472 1 La py
Vector 28 Occ=0.000000D+00 E= 5.901099D-02
MO Center= 1.4D+00, -2.6D-08, 1.0D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -2.327735 2 N py 32 2.150340 1 La dxy
14 -1.890852 1 La py 17 1.606312 1 La py
63 0.918696 2 N pz 11 0.882277 1 La py
33 -0.848679 1 La dxz 15 0.746366 1 La pz
18 -0.633984 1 La pz 45 0.620194 1 La fyzz
Vector 29 Occ=0.000000D+00 E= 7.258272D-02
MO Center= 3.7D-01, 6.3D-09, -2.5D-09, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.549443 1 La py 11 -2.855495 1 La py
15 -2.586676 1 La pz 38 -2.321067 1 La fxxy
45 -2.088879 1 La fyzz 43 -2.077801 1 La fyyy
12 1.127768 1 La pz 32 1.014572 1 La dxy
62 -0.999650 2 N py 39 0.916692 1 La fxxz
Vector 30 Occ=0.000000D+00 E= 7.375878D-02
MO Center= 1.9D-01, -1.2D-10, 3.4D-10, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.767089 1 La pz 12 -2.957536 1 La pz
14 2.672571 1 La py 39 -2.370910 1 La fxxz
46 -2.163394 1 La fzzz 44 -2.152350 1 La fyyz
11 -1.168037 1 La py 38 -0.936363 1 La fxxy
45 -0.870782 1 La fyzz 43 -0.847489 1 La fyyy
Vector 31 Occ=0.000000D+00 E= 7.830473D-02
MO Center= 5.3D-02, -9.4D-09, 3.2D-09, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.871265 2 N s 31 -5.161506 1 La dxx
5 4.148115 1 La s 4 -3.889452 1 La s
16 -3.431386 1 La px 56 -3.213746 2 N s
6 3.094706 1 La s 34 -2.192661 1 La dyy
36 -2.183902 1 La dzz 28 -1.993893 1 La dyy
Vector 32 Occ=0.000000D+00 E= 2.437006D-01
MO Center= -5.1D-03, 2.0D-10, -8.3D-11, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.166419 1 La fyyz 45 0.954061 1 La fyzz
46 -0.691645 1 La fzzz 43 -0.395160 1 La fyyy
14 0.113417 1 La py 11 -0.046753 1 La py
15 -0.044844 1 La pz 38 0.032152 1 La fxxy
32 0.029084 1 La dxy
Vector 33 Occ=0.000000D+00 E= 2.437304D-01
MO Center= -5.1D-03, 1.8D-10, -7.9D-11, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.121513 1 La fyzz 44 -1.067254 1 La fyyz
43 -0.736570 1 La fyyy 46 0.281981 1 La fzzz
15 0.106276 1 La pz 12 -0.043836 1 La pz
14 0.042342 1 La py 39 0.035430 1 La fxxz
33 0.028598 1 La dxz
Vector 34 Occ=0.000000D+00 E= 2.473664D-01
MO Center= 6.8D-02, -2.6D-10, 1.0D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.761001 1 La fxyz 40 1.288537 1 La fxyy
42 -1.289260 1 La fxzz 74 0.120847 2 N dyz
73 0.056403 2 N dyy 75 -0.056430 2 N dzz
23 0.032166 1 La dyz
Vector 35 Occ=0.000000D+00 E= 2.479265D-01
MO Center= 8.1D-02, -2.8D-10, 1.0D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.554100 1 La fxyz 5 2.139313 1 La s
40 -1.854222 1 La fxyy 13 1.801276 1 La px
60 -1.124161 2 N s 42 0.881471 1 La fxzz
10 -0.712252 1 La px 4 -0.630780 1 La s
37 -0.593628 1 La fxxx 61 0.421288 2 N px
Vector 36 Occ=0.000000D+00 E= 2.543233D-01
MO Center= 7.3D-01, -1.9D-10, 1.1D-10, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 13.184315 1 La s 13 12.957632 1 La px
60 -7.497146 2 N s 10 -5.113188 1 La px
37 -4.333351 1 La fxxx 42 -3.650943 1 La fxzz
4 -3.560102 1 La s 40 -3.266273 1 La fxyy
61 2.838789 2 N px 28 -1.846245 1 La dyy
Vector 37 Occ=0.000000D+00 E= 3.025329D-01
MO Center= 2.8D-02, 3.0D-10, -9.5D-11, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.108582 1 La s 4 -16.180110 1 La s
25 -9.323878 1 La dxx 28 -8.426367 1 La dyy
30 -8.424529 1 La dzz 34 -6.777636 1 La dyy
36 -6.779356 1 La dzz 31 -6.587812 1 La dxx
6 5.969731 1 La s 3 2.688490 1 La s
Vector 38 Occ=0.000000D+00 E= 3.259474D-01
MO Center= 4.4D-02, 3.7D-11, 3.9D-11, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.087471 1 La fxxz 33 0.833673 1 La dxz
38 0.823821 1 La fxxy 46 -0.804715 1 La fzzz
44 -0.762050 1 La fyyz 15 0.737959 1 La pz
27 -0.507287 1 La dxz 21 0.484729 1 La dxz
45 -0.380925 1 La fyzz 32 0.329005 1 La dxy
Vector 39 Occ=0.000000D+00 E= 3.292897D-01
MO Center= 3.3D-02, -4.8D-10, 1.9D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.006955 1 La fxxy 14 0.925331 1 La py
45 -0.899151 1 La fyzz 43 -0.856235 1 La fyyy
32 0.844433 1 La dxy 39 -0.792034 1 La fxxz
26 -0.544723 1 La dxy 20 0.524379 1 La dxy
11 -0.391092 1 La py 15 -0.365198 1 La pz
Vector 40 Occ=0.000000D+00 E= 4.261506D-01
MO Center= -3.0D-01, 3.1D-10, -1.9D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.480445 1 La s 28 -2.436910 1 La dyy
31 -2.274155 1 La dxx 56 -1.602193 2 N s
30 -1.548595 1 La dzz 25 1.470022 1 La dxx
4 -1.321660 1 La s 19 -1.110757 1 La dxx
13 0.968999 1 La px 57 0.914535 2 N px
Vector 41 Occ=0.000000D+00 E= 4.326844D-01
MO Center= 3.8D-03, 3.2D-10, -1.4D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.263050 1 La dyz 23 -1.649860 1 La dyz
35 -1.072530 1 La dyz 28 1.056490 1 La dyy
30 -1.051585 1 La dzz 22 -0.769021 1 La dyy
24 0.767857 1 La dzz 34 -0.498928 1 La dyy
36 0.500158 1 La dzz 74 0.039530 2 N dyz
Vector 42 Occ=0.000000D+00 E= 4.340943D-01
MO Center= -5.3D-02, 1.3D-10, -9.8D-11, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.937345 1 La dyz 5 1.891941 1 La s
30 -1.899778 1 La dzz 23 1.412202 1 La dyz
31 -0.989212 1 La dxx 24 0.962585 1 La dzz
35 0.917210 1 La dyz 56 -0.772643 2 N s
34 -0.705911 1 La dyy 25 0.630102 1 La dxx
Vector 43 Occ=0.000000D+00 E= 4.622124D-01
MO Center= 9.2D-02, -9.6D-11, 7.9D-11, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.041010 1 La dxz 21 -2.043089 1 La dxz
33 -1.457714 1 La dxz 26 1.200555 1 La dxy
20 -0.806586 1 La dxy 39 0.579870 1 La fxxz
32 -0.575490 1 La dxy 15 0.446396 1 La pz
46 -0.307006 1 La fzzz 44 -0.302764 1 La fyyz
Vector 44 Occ=0.000000D+00 E= 4.648505D-01
MO Center= 8.9D-02, 2.3D-11, -3.7D-12, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 3.065729 1 La dxy 20 -2.034138 1 La dxy
32 -1.478208 1 La dxy 27 -1.210308 1 La dxz
21 0.803052 1 La dxz 38 0.613682 1 La fxxy
33 0.583575 1 La dxz 14 0.510271 1 La py
45 -0.347718 1 La fyzz 43 -0.343167 1 La fyyy
Vector 45 Occ=0.000000D+00 E= 5.661250D-01
MO Center= 1.5D+00, 1.7D-10, -1.2D-10, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 8.433407 2 N s 60 -8.000517 2 N s
13 4.578579 1 La px 52 -3.409832 2 N s
4 2.666053 1 La s 16 2.295855 1 La px
31 2.228411 1 La dxx 42 -2.090789 1 La fxzz
40 -2.071376 1 La fxyy 10 -1.927089 1 La px
Vector 46 Occ=0.000000D+00 E= 6.413893D-01
MO Center= 1.6D+00, -8.1D-10, 2.9D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -11.417283 2 N s 13 11.011846 1 La px
25 4.860250 1 La dxx 57 4.743529 2 N px
40 -4.067751 1 La fxyy 42 -4.041740 1 La fxzz
10 -3.541341 1 La px 4 3.265531 1 La s
52 2.666267 2 N s 5 -1.865229 1 La s
Vector 47 Occ=0.000000D+00 E= 6.871971D-01
MO Center= 2.1D+00, 1.7D-10, 1.7D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.909876 2 N pz 63 -1.487352 2 N pz
27 -1.174386 1 La dxz 33 1.131886 1 La dxz
55 -0.800996 2 N pz 58 0.753842 2 N py
39 -0.741375 1 La fxxz 62 -0.587068 2 N py
18 0.570607 1 La pz 26 -0.463538 1 La dxy
Vector 48 Occ=0.000000D+00 E= 7.015920D-01
MO Center= 2.2D+00, 6.6D-08, -2.6D-08, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.888666 2 N py 62 -1.471095 2 N py
26 -1.103854 1 La dxy 32 1.098423 1 La dxy
54 -0.813413 2 N py 38 -0.786724 1 La fxxy
59 -0.745469 2 N pz 63 0.580651 2 N pz
17 0.553723 1 La py 14 0.488183 1 La py
Vector 49 Occ=0.000000D+00 E= 7.031571D-01
MO Center= 1.3D+00, -6.5D-08, 2.5D-08, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 13.180745 1 La px 56 -6.546466 2 N s
40 -6.126654 1 La fxyy 42 -6.140450 1 La fxzz
10 -4.859156 1 La px 25 4.483688 1 La dxx
5 -3.309758 1 La s 37 -2.933876 1 La fxxx
4 1.611941 1 La s 52 1.205564 2 N s
Vector 50 Occ=0.000000D+00 E= 7.830994D-01
MO Center= 2.2D-02, -1.2D-10, 4.8D-11, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.419423 1 La py 43 -5.932549 1 La fyyy
45 -5.934880 1 La fyzz 38 -5.631371 1 La fxxy
15 -4.894523 1 La pz 11 -4.378600 1 La py
44 2.334631 1 La fyyz 46 2.339466 1 La fzzz
39 2.219344 1 La fxxz 12 1.725618 1 La pz
Vector 51 Occ=0.000000D+00 E= 7.853444D-01
MO Center= 2.2D-02, 1.9D-11, 7.3D-11, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 12.421540 1 La pz 44 -5.938133 1 La fyyz
46 -5.940574 1 La fzzz 39 -5.613624 1 La fxxz
14 4.895350 1 La py 12 -4.378522 1 La pz
43 -2.339652 1 La fyyy 45 -2.344860 1 La fyzz
38 -2.212330 1 La fxxy 11 -1.725582 1 La py
Vector 52 Occ=0.000000D+00 E= 8.976002D-01
MO Center= 1.9D+00, -1.5D-10, 6.9D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.295222 2 N dyz 41 -0.872921 1 La fxyz
73 0.605532 2 N dyy 75 -0.605526 2 N dzz
40 -0.408100 1 La fxyy 42 0.408101 1 La fxzz
29 -0.288182 1 La dyz 28 -0.134722 1 La dyy
30 0.134743 1 La dzz 23 0.110074 1 La dyz
Vector 53 Occ=0.000000D+00 E= 9.040072D-01
MO Center= 1.9D+00, -5.6D-10, 2.3D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.211260 2 N dyz 41 -0.809952 1 La fxyz
75 0.688853 2 N dzz 42 -0.627025 1 La fxzz
73 -0.606584 2 N dyy 13 0.499225 1 La px
5 -0.293625 1 La s 29 -0.266293 1 La dyz
56 -0.265430 2 N s 40 0.239219 1 La fxyy
Vector 54 Occ=0.000000D+00 E= 9.869424D-01
MO Center= -3.7D-01, -1.8D-11, 5.0D-11, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 19.200848 1 La px 5 16.809721 1 La s
37 -8.395905 1 La fxxx 40 -8.105272 1 La fxyy
42 -8.092042 1 La fxzz 10 -7.007400 1 La px
60 -5.230130 2 N s 28 -3.877107 1 La dyy
30 -3.876189 1 La dzz 25 -3.487054 1 La dxx
Vector 55 Occ=0.000000D+00 E= 1.036046D+00
MO Center= 5.5D-01, -7.2D-11, -2.3D-11, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 20.231987 1 La s 13 -9.132380 1 La px
25 -7.098917 1 La dxx 28 -6.544934 1 La dyy
30 -6.552518 1 La dzz 3 -6.277959 1 La s
31 -3.899336 1 La dxx 40 3.693769 1 La fxyy
42 3.675971 1 La fxzz 37 3.517580 1 La fxxx
Vector 56 Occ=0.000000D+00 E= 1.166188D+00
MO Center= 1.6D+00, 7.3D-11, -2.6D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.253311 1 La fxxz 72 2.046133 2 N dxz
27 1.181198 1 La dxz 59 -0.932320 2 N pz
38 0.889401 1 La fxxy 71 0.807623 2 N dxy
26 0.466226 1 La dxy 15 -0.461262 1 La pz
58 -0.367993 2 N py 33 -0.315423 1 La dxz
Vector 57 Occ=0.000000D+00 E= 1.173376D+00
MO Center= 1.6D+00, 3.8D-10, -1.5D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.240367 1 La fxxy 71 2.046436 2 N dxy
26 1.178591 1 La dxy 58 -0.942050 2 N py
39 -0.884285 1 La fxxz 72 -0.807743 2 N dxz
27 -0.465199 1 La dxz 14 -0.447400 1 La py
59 0.371834 2 N pz 32 -0.317807 1 La dxy
Vector 58 Occ=0.000000D+00 E= 1.633143D+00
MO Center= 1.5D+00, -2.9D-11, 5.9D-12, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 10.204812 2 N s 4 -7.796493 1 La s
3 4.768284 1 La s 57 -4.559549 2 N px
13 -3.099040 1 La px 52 -2.603530 2 N s
25 -2.394226 1 La dxx 37 -2.126897 1 La fxxx
73 -2.045247 2 N dyy 75 -2.034489 2 N dzz
Vector 59 Occ=0.000000D+00 E= 1.959470D+00
MO Center= 2.0D+00, 2.9D-11, -5.7D-12, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 11.119203 2 N s 60 -4.581693 2 N s
73 -3.231406 2 N dyy 75 -3.232176 2 N dzz
70 -3.145467 2 N dxx 52 -2.450735 2 N s
16 1.203547 1 La px 4 1.030790 1 La s
31 0.932103 1 La dxx 5 0.886797 1 La s
Vector 60 Occ=0.000000D+00 E= 3.597176D+00
MO Center= 2.0D+00, -6.5D-13, -3.3D-12, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.506051 2 N pz 51 -1.208493 2 N pz
59 -1.020356 2 N pz 54 0.594453 2 N py
63 0.566739 2 N pz 50 -0.477004 2 N py
58 -0.402745 2 N py 33 -0.353141 1 La dxz
15 0.345414 1 La pz 27 0.340221 1 La dxz
Vector 61 Occ=0.000000D+00 E= 3.620791D+00
MO Center= 2.0D+00, -5.4D-11, 2.1D-11, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.502430 2 N py 50 -1.209940 2 N py
58 -1.014795 2 N py 55 -0.593024 2 N pz
62 0.563583 2 N py 51 0.477575 2 N pz
59 0.400550 2 N pz 32 -0.350767 1 La dxy
14 0.341802 1 La py 26 0.336936 1 La dxy
Vector 62 Occ=0.000000D+00 E= 3.713701D+00
MO Center= 1.9D+00, 4.2D-11, -2.7D-11, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.737768 1 La px 53 -1.749238 2 N px
37 -1.454917 1 La fxxx 49 1.317947 2 N px
57 0.940606 2 N px 10 -0.908999 1 La px
60 -0.863050 2 N s 40 -0.815160 1 La fxyy
42 -0.814578 1 La fxzz 4 0.569069 1 La s
Vector 63 Occ=0.000000D+00 E= 4.314865D+00
MO Center= 2.9D-03, 3.6D-12, 4.9D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 38.828185 1 La s 3 -21.431611 1 La s
5 12.786739 1 La s 22 -10.564683 1 La dyy
24 -10.565165 1 La dzz 19 -10.417008 1 La dxx
2 -4.941900 1 La s 28 -4.529806 1 La dyy
30 -4.529770 1 La dzz 25 -4.180477 1 La dxx
Vector 64 Occ=0.000000D+00 E= 4.549223D+00
MO Center= 2.0D+00, -7.4D-11, 3.0D-11, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.428686 2 N dyz 74 -0.690147 2 N dyz
67 0.667975 2 N dyy 69 -0.667975 2 N dzz
73 -0.322675 2 N dyy 75 0.322674 2 N dzz
41 0.211738 1 La fxyz 40 0.098997 1 La fxyy
42 -0.098997 1 La fxzz 29 0.069993 1 La dyz
Vector 65 Occ=0.000000D+00 E= 4.561524D+00
MO Center= 2.0D+00, -1.8D-10, 7.3D-11, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.334351 2 N dyz 69 0.742535 2 N dzz
67 -0.684442 2 N dyy 74 -0.643773 2 N dyz
75 -0.390584 2 N dzz 73 0.297877 2 N dyy
41 0.197282 1 La fxyz 56 0.196886 2 N s
5 0.170676 1 La s 4 0.153631 1 La s
Vector 66 Occ=0.000000D+00 E= 4.686065D+00
MO Center= 2.0D+00, 6.6D-11, -3.5D-11, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.863322 2 N dxz 72 -1.204256 2 N dxz
65 0.735452 2 N dxy 39 -0.505641 1 La fxxz
71 -0.475319 2 N dxy 27 -0.447138 1 La dxz
59 0.324876 2 N pz 15 -0.310500 1 La pz
38 -0.199576 1 La fxxy 26 -0.176485 1 La dxy
Vector 67 Occ=0.000000D+00 E= 4.706192D+00
MO Center= 2.0D+00, 1.9D-10, -7.3D-11, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.863384 2 N dxy 71 -1.202409 2 N dxy
66 -0.735476 2 N dxz 38 -0.504203 1 La fxxy
72 0.474590 2 N dxz 26 -0.445829 1 La dxy
58 0.324577 2 N py 14 -0.309656 1 La py
39 0.199008 1 La fxxz 27 0.175968 1 La dxz
Vector 68 Occ=0.000000D+00 E= 4.972174D+00
MO Center= 2.0D+00, -2.4D-11, 1.6D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 4.616930 2 N s 13 -2.401852 1 La px
57 -2.036607 2 N px 5 1.972440 1 La s
25 -1.903626 1 La dxx 64 -1.211148 2 N dxx
73 -1.193396 2 N dyy 52 -1.167485 2 N s
4 -1.155483 1 La s 75 -1.161242 2 N dzz
Vector 69 Occ=0.000000D+00 E= 1.242150D+01
MO Center= 2.0D+00, -4.2D-11, -4.2D-11, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 7.015631 2 N s 56 5.820829 2 N s
64 -3.201025 2 N dxx 67 -3.200287 2 N dyy
69 -3.200019 2 N dzz 70 -2.441594 2 N dxx
73 -2.446145 2 N dyy 75 -2.446257 2 N dzz
60 -1.996323 2 N s 48 -1.847066 2 N s
Vector 70 Occ=0.000000D+00 E= 1.326022D+01
MO Center= -5.4D-03, 1.9D-11, -7.6D-12, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.566465 1 La py 38 -2.858471 1 La fxxy
43 -2.855160 1 La fyyy 45 -2.855170 1 La fyzz
8 -2.609146 1 La py 15 -1.802843 1 La pz
11 1.690645 1 La py 39 1.128526 1 La fxxz
44 1.127203 1 La fyyz 46 1.127225 1 La fzzz
Vector 71 Occ=0.000000D+00 E= 1.326248D+01
MO Center= -5.4D-03, 1.5D-11, 3.9D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 4.565773 1 La pz 39 -2.858245 1 La fxxz
44 -2.854808 1 La fyyz 46 -2.854812 1 La fzzz
9 -2.609186 1 La pz 14 1.802569 1 La py
12 1.690853 1 La pz 38 -1.128436 1 La fxxy
43 -1.127079 1 La fyyy 45 -1.127087 1 La fyzz
Vector 72 Occ=0.000000D+00 E= 1.341520D+01
MO Center= -1.1D-04, 5.9D-12, 9.4D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 6.871951 1 La px 40 -3.799158 1 La fxyy
42 -3.799231 1 La fxzz 37 -3.664500 1 La fxxx
7 -2.810244 1 La px 5 1.215301 1 La s
10 1.132032 1 La px 60 -1.046575 2 N s
61 0.363878 2 N px 52 -0.241689 2 N s
Vector 73 Occ=0.000000D+00 E= 1.728439D+01
MO Center= -6.7D-03, 3.1D-12, 2.9D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 32.680649 1 La s 3 -14.547975 1 La s
2 -10.999427 1 La s 19 -9.105911 1 La dxx
22 -9.139314 1 La dyy 24 -9.139325 1 La dzz
1 6.826959 1 La s 5 6.253878 1 La s
28 -2.322532 1 La dyy 30 -2.322526 1 La dzz
Vector 74 Occ=0.000000D+00 E= 3.543934D+01
MO Center= -5.4D-03, 3.8D-15, -1.9D-16, r^2= 8.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 15.033514 1 La s 2 -6.704491 1 La s
3 -6.377536 1 La s 1 5.619488 1 La s
19 -4.215290 1 La dxx 22 -4.227578 1 La dyy
24 -4.227579 1 La dzz 5 2.579683 1 La s
28 -0.971345 1 La dyy 30 -0.971344 1 La dzz
Vector 75 Occ=0.000000D+00 E= 4.892306D+01
MO Center= 2.0D+00, 1.3D-12, 1.3D-12, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.346299 2 N s 52 5.213685 2 N s
48 -4.334615 2 N s 47 2.611928 2 N s
70 -2.500309 2 N dxx 73 -2.482438 2 N dyy
75 -2.482388 2 N dzz 64 -2.467679 2 N dxx
67 -2.472474 2 N dyy 69 -2.472638 2 N dzz
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 17
Alpha electrons : 9
Beta electrons : 8
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 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
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
La 1.95 123 11.0 590
N 0.65 49 11.0 434
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=pbe formula=La1N1 charge=1 mult=2
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 La -0.010087 0.000000 0.000000 0.024832 -0.000000 0.000000
2 N 3.739476 0.000000 0.000000 -0.024832 0.000000 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 0.33 |
----------------------------------------
| WALL | 0.02 | 0.40 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -85.97228066 -1.2D-02 0.02483 0.02483 0.12989 0.22497 144.4
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 1.98418 -0.02483
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=pbe formula=La1N1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
La Def2-TZVP 14 46 6s4p3d1f
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 17
Alpha electrons : 9
Beta electrons : 8
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 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
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
La 1.95 123 11.0 590
N 0.65 49 12.0 434
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=pbe formula=La1N1 charge=1 mult=2
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-08
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -85.9719956985 1.31D-01 3.77D-02 125.3
2 -85.9731340074 3.06D-03 1.08D-03 128.5
3 -85.9731374588 8.22D-04 3.17D-04 133.5
4 -85.9731377903 2.76D-04 1.16D-04 137.4
Total DFT energy = -85.973137790299
One electron energy = -162.790482766957
Coulomb energy = 67.872191323356
Exchange-Corr. energy = -10.913752466503
Nuclear repulsion energy = 19.858906119806
Numeric. integr. density = 16.999996901791
Total iterative time = 12.8s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.415210D+01
MO Center= 2.0D+00, -3.5D-12, 1.3D-12, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.559313 2 N s 48 0.456584 2 N s
56 0.047395 2 N s 52 0.026649 2 N s
Vector 2 Occ=1.000000D+00 E=-1.643563D+00
MO Center= -3.6D-02, -3.7D-11, 1.6D-11, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.049598 1 La s 3 -0.979308 1 La s
1 -0.482344 1 La s 4 -0.353148 1 La s
Vector 3 Occ=1.000000D+00 E=-1.033952D+00
MO Center= 2.6D-01, -6.7D-10, 2.7D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.473619 1 La px 7 0.308975 1 La px
52 0.191231 2 N s 56 0.101206 2 N s
13 0.076708 1 La px 48 -0.065797 2 N s
53 -0.059846 2 N px 40 0.050110 1 La fxyy
47 -0.043808 2 N s 57 -0.042406 2 N px
Vector 4 Occ=1.000000D+00 E=-1.024017D+00
MO Center= -4.3D-02, 9.3D-10, -3.7D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.473099 1 La py 8 0.322903 1 La py
12 -0.186735 1 La pz 14 0.164251 1 La py
9 -0.127452 1 La pz 15 -0.064831 1 La pz
Vector 5 Occ=1.000000D+00 E=-1.014342D+00
MO Center= -4.6D-02, -5.0D-11, 2.0D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.470739 1 La pz 9 0.323145 1 La pz
11 0.185803 1 La py 15 0.171906 1 La pz
8 0.127547 1 La py 14 0.067852 1 La py
Vector 6 Occ=1.000000D+00 E=-7.545290D-01
MO Center= 1.6D+00, -1.6D-09, 6.3D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.570390 2 N s 56 0.310660 2 N s
10 -0.247976 1 La px 3 -0.187039 1 La s
48 -0.183257 2 N s 7 -0.156476 1 La px
2 0.150555 1 La s 47 -0.120792 2 N s
19 0.098374 1 La dxx 13 -0.094542 1 La px
Vector 7 Occ=1.000000D+00 E=-4.287190D-01
MO Center= 1.6D+00, -5.6D-09, 2.2D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.357268 2 N py 20 0.350017 1 La dxy
58 0.323983 2 N py 26 0.256490 1 La dxy
50 0.238062 2 N py 55 -0.141016 2 N pz
21 -0.138154 1 La dxz 59 -0.127878 2 N pz
27 -0.101238 1 La dxz 51 -0.093965 2 N pz
Vector 8 Occ=1.000000D+00 E=-3.895206D-01
MO Center= 1.5D+00, -8.1D-11, -5.7D-11, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.410267 1 La dxz 55 0.329187 2 N pz
27 0.313891 1 La dxz 59 0.306188 2 N pz
51 0.223053 2 N pz 20 0.161935 1 La dxy
54 0.129932 2 N py 26 0.123895 1 La dxy
58 0.120854 2 N py 50 0.088040 2 N py
Vector 9 Occ=1.000000D+00 E=-3.770257D-01
MO Center= 1.4D+00, 7.6D-09, -2.9D-09, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.368168 2 N px 19 -0.320359 1 La dxx
57 0.272742 2 N px 25 -0.263996 1 La dxx
49 0.250868 2 N px 56 0.202466 2 N s
22 0.172875 1 La dyy 3 0.171220 1 La s
24 0.164410 1 La dzz 60 0.146838 2 N s
Vector 10 Occ=0.000000D+00 E=-2.904907D-01
MO Center= -9.5D-02, -4.8D-09, 1.9D-09, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.571466 1 La dyz 29 0.486619 1 La dyz
5 -0.356464 1 La s 28 -0.345563 1 La dyy
22 -0.338880 1 La dyy 3 0.293108 1 La s
24 0.272602 1 La dzz 2 -0.219960 1 La s
30 0.175140 1 La dzz 35 0.158888 1 La dyz
Vector 11 Occ=0.000000D+00 E=-2.886843D-01
MO Center= -5.7D-02, -1.7D-09, 6.9D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.690237 1 La dyz 29 0.582032 1 La dyz
22 0.322570 1 La dyy 24 -0.322593 1 La dzz
28 0.271988 1 La dyy 30 -0.272046 1 La dzz
35 0.190857 1 La dyz 34 0.089183 1 La dyy
36 -0.089202 1 La dzz 41 -0.054765 1 La fxyz
Vector 12 Occ=0.000000D+00 E=-2.815455D-01
MO Center= -2.8D-01, -1.7D-09, 6.7D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.744107 1 La s 3 -0.530173 1 La s
2 0.405697 1 La s 23 0.299336 1 La dyz
30 0.281085 1 La dzz 29 0.242913 1 La dyz
24 0.224890 1 La dzz 13 -0.199731 1 La px
1 -0.178128 1 La s 4 -0.177754 1 La s
Vector 13 Occ=0.000000D+00 E=-2.393084D-01
MO Center= -2.4D-01, -4.0D-09, 1.6D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.750094 1 La dxy 26 0.688436 1 La dxy
14 -0.404920 1 La py 32 0.395023 1 La dxy
11 0.294766 1 La py 21 -0.296066 1 La dxz
27 -0.271730 1 La dxz 58 -0.215745 2 N py
54 -0.182561 2 N py 15 0.159825 1 La pz
Vector 14 Occ=0.000000D+00 E=-2.262636D-01
MO Center= -2.5D-01, 1.1D-09, -3.2D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.676799 1 La dxz 27 0.634846 1 La dxz
15 -0.488357 1 La pz 33 0.427338 1 La dxz
12 0.354341 1 La pz 20 0.267136 1 La dxy
26 0.250577 1 La dxy 59 -0.221857 2 N pz
18 -0.213525 1 La pz 14 -0.192756 1 La py
Vector 15 Occ=0.000000D+00 E=-1.895068D-01
MO Center= -1.0D+00, 2.8D-09, -1.2D-09, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.680828 1 La s 60 -0.518520 2 N s
10 0.400362 1 La px 31 0.396754 1 La dxx
16 -0.360426 1 La px 61 0.236250 2 N px
57 0.228824 2 N px 30 -0.208930 1 La dzz
28 -0.199978 1 La dyy 6 0.185228 1 La s
Vector 16 Occ=0.000000D+00 E=-1.639787D-01
MO Center= 1.9D-01, 3.7D-09, -1.4D-09, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.937572 1 La py 17 0.860974 1 La py
11 -0.587068 1 La py 38 -0.428944 1 La fxxy
15 -0.370070 1 La pz 18 -0.339830 1 La pz
20 0.322568 1 La dxy 26 0.274859 1 La dxy
45 -0.266879 1 La fyzz 43 -0.261487 1 La fyyy
Vector 17 Occ=0.000000D+00 E=-1.549144D-01
MO Center= 2.7D-01, -1.8D-09, 8.0D-10, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.875601 1 La pz 15 0.812218 1 La pz
12 -0.516000 1 La pz 39 -0.420479 1 La fxxz
21 0.379124 1 La dxz 17 0.345605 1 La py
27 0.329664 1 La dxz 14 0.320580 1 La py
46 -0.218707 1 La fzzz 44 -0.213149 1 La fyyz
Vector 18 Occ=0.000000D+00 E=-1.017338D-01
MO Center= 1.8D+00, -1.0D-08, 4.0D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.754069 1 La s 16 1.452158 1 La px
60 -1.332058 2 N s 5 1.097370 1 La s
13 0.774122 1 La px 4 -0.587083 1 La s
36 -0.539166 1 La dzz 34 -0.504038 1 La dyy
28 -0.438875 1 La dyy 30 -0.426121 1 La dzz
Vector 19 Occ=0.000000D+00 E=-7.529200D-02
MO Center= -1.5D+00, -1.6D-09, 7.2D-10, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.741456 1 La s 60 2.285911 2 N s
31 -2.152209 1 La dxx 16 -1.489856 1 La px
4 -1.258216 1 La s 36 -0.997981 1 La dzz
34 -0.988123 1 La dyy 25 -0.878979 1 La dxx
28 -0.723603 1 La dyy 30 -0.719084 1 La dzz
Vector 20 Occ=0.000000D+00 E=-3.926422D-02
MO Center= -1.9D-02, 1.2D-08, -4.8D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.053685 1 La dxy 33 -0.810597 1 La dxz
26 -0.736696 1 La dxy 20 -0.454531 1 La dxy
27 0.290777 1 La dxz 21 0.179405 1 La dxz
17 0.130768 1 La py 62 -0.095722 2 N py
38 -0.080047 1 La fxxy 58 -0.063956 2 N py
Vector 21 Occ=0.000000D+00 E=-3.485956D-02
MO Center= -6.8D-02, 1.5D-09, -6.5D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.118051 1 La dxz 32 0.836002 1 La dxy
27 -0.764689 1 La dxz 21 -0.455774 1 La dxz
26 -0.301826 1 La dxy 20 -0.179895 1 La dxy
18 0.165128 1 La pz 63 -0.155034 2 N pz
39 -0.089453 1 La fxxz 17 0.065176 1 La py
Vector 22 Occ=0.000000D+00 E=-3.332322D-02
MO Center= -3.8D-02, -1.2D-10, 5.7D-11, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.521559 1 La dyz 34 0.694551 1 La dyy
36 -0.696898 1 La dzz 29 -0.590239 1 La dyz
23 -0.402344 1 La dyz 28 -0.270337 1 La dyy
30 0.269443 1 La dzz 22 -0.183912 1 La dyy
24 0.184015 1 La dzz
Vector 23 Occ=0.000000D+00 E=-3.328647D-02
MO Center= -3.6D-02, 6.7D-10, -2.2D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.390153 1 La dyz 34 -0.867026 1 La dyy
36 0.653194 1 La dzz 29 -0.539176 1 La dyz
23 -0.367366 1 La dyz 30 -0.335361 1 La dzz
28 0.254277 1 La dyy 22 0.205626 1 La dyy
24 -0.196099 1 La dzz 5 0.190713 1 La s
Vector 24 Occ=0.000000D+00 E=-5.112097D-03
MO Center= -8.5D-01, -6.2D-09, 2.4D-09, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.508148 2 N s 6 1.311339 1 La s
36 -1.263260 1 La dzz 34 -1.222607 1 La dyy
56 -1.140706 2 N s 4 -0.956861 1 La s
25 -0.949323 1 La dxx 13 0.914351 1 La px
61 -0.910671 2 N px 10 -0.584432 1 La px
Vector 25 Occ=0.000000D+00 E= 1.183325D-02
MO Center= 2.3D+00, -6.5D-09, 2.6D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.278376 1 La s 4 -3.506548 1 La s
6 3.216809 1 La s 60 -2.892793 2 N s
36 -2.439341 1 La dzz 34 -2.405225 1 La dyy
25 -2.065695 1 La dxx 61 2.001533 2 N px
31 -1.850764 1 La dxx 28 -1.540717 1 La dyy
Vector 26 Occ=0.000000D+00 E= 4.600932D-02
MO Center= 1.7D+00, -6.9D-08, 2.7D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -2.374453 2 N py 32 2.289698 1 La dxy
17 1.425796 1 La py 63 0.937208 2 N pz
33 -0.903755 1 La dxz 18 -0.562768 1 La pz
14 -0.507854 1 La py 58 0.455688 2 N py
26 -0.278860 1 La dxy 11 0.269268 1 La py
Vector 27 Occ=0.000000D+00 E= 5.240827D-02
MO Center= 1.2D+00, 7.4D-08, -2.9D-08, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.710538 1 La s 6 5.757259 1 La s
4 -4.846697 1 La s 34 -3.583654 1 La dyy
36 -3.592724 1 La dzz 60 -2.691761 2 N s
31 -2.555014 1 La dxx 28 -2.378829 1 La dyy
30 -2.375721 1 La dzz 25 -2.136238 1 La dxx
Vector 28 Occ=0.000000D+00 E= 5.360640D-02
MO Center= 1.8D+00, -5.2D-10, -4.5D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 -2.382912 2 N pz 33 2.242079 1 La dxz
18 1.422609 1 La pz 62 -0.940546 2 N py
32 0.884958 1 La dxy 15 -0.568899 1 La pz
17 0.561512 1 La py 59 0.492032 2 N pz
12 0.294922 1 La pz 27 -0.279650 1 La dxz
Vector 29 Occ=0.000000D+00 E= 6.632877D-02
MO Center= -6.7D-04, 2.5D-08, -9.8D-09, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.743887 1 La py 11 -2.957821 1 La py
15 -2.661894 1 La pz 38 -2.326785 1 La fxxy
45 -2.165752 1 La fyzz 43 -2.150701 1 La fyyy
12 1.167487 1 La pz 39 0.918410 1 La fxxz
46 0.858300 1 La fzzz 44 0.826677 1 La fyyz
Vector 30 Occ=0.000000D+00 E= 6.882225D-02
MO Center= 4.9D-02, -1.7D-08, 6.8D-09, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.720701 2 N s 31 -5.250639 1 La dxx
5 4.551406 1 La s 4 -4.073747 1 La s
16 -3.468475 1 La px 6 3.269837 1 La s
56 -2.979301 2 N s 34 -2.318856 1 La dyy
36 -2.315904 1 La dzz 28 -2.014994 1 La dyy
Vector 31 Occ=0.000000D+00 E= 7.140529D-02
MO Center= 2.6D-02, 3.5D-10, -5.4D-10, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.779299 1 La pz 12 -2.972468 1 La pz
14 2.675857 1 La py 39 -2.344384 1 La fxxz
46 -2.173713 1 La fzzz 44 -2.157703 1 La fyyz
11 -1.173263 1 La py 38 -0.925352 1 La fxxy
45 -0.881796 1 La fyzz 43 -0.847942 1 La fyyy
Vector 32 Occ=0.000000D+00 E= 2.371023D-01
MO Center= 1.6D-01, 3.5D-10, -1.2D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 4.695173 1 La px 5 3.625931 1 La s
60 -2.895516 2 N s 42 -2.517341 1 La fxzz
41 -2.391656 1 La fxyz 10 -1.863904 1 La px
37 -1.575727 1 La fxxx 61 1.095319 2 N px
4 -0.742878 1 La s 16 0.699843 1 La px
Vector 33 Occ=0.000000D+00 E= 2.380009D-01
MO Center= 4.4D-02, 9.6D-10, -3.8D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.757837 1 La fxyz 40 1.289521 1 La fxyy
42 -1.289784 1 La fxzz 74 0.132942 2 N dyz
73 0.062164 2 N dyy 75 -0.062171 2 N dzz
Vector 34 Occ=0.000000D+00 E= 2.404444D-01
MO Center= -3.9D-02, -7.1D-10, 3.4D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.205925 1 La fyzz 44 -0.851521 1 La fyyz
43 -0.770078 1 La fyyy 46 0.216615 1 La fzzz
15 0.126273 1 La pz 14 0.064651 1 La py
12 -0.051174 1 La pz 39 -0.032709 1 La fxxz
11 -0.026186 1 La py
Vector 35 Occ=0.000000D+00 E= 2.404448D-01
MO Center= -3.9D-02, -3.1D-10, 6.1D-11, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.257805 1 La fyyz 45 0.750423 1 La fyzz
46 -0.718162 1 La fzzz 43 -0.317686 1 La fyyy
14 0.121903 1 La py 15 -0.062777 1 La pz
11 -0.049316 1 La py 12 0.025411 1 La pz
Vector 36 Occ=0.000000D+00 E= 2.457243D-01
MO Center= 6.7D-01, 9.8D-11, -4.6D-11, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 11.793741 1 La px 5 10.978833 1 La s
60 -6.751026 2 N s 10 -4.678863 1 La px
37 -3.969306 1 La fxxx 40 -3.670169 1 La fxyy
4 -2.920856 1 La s 42 -2.641131 1 La fxzz
61 2.585662 2 N px 16 1.598168 1 La px
Vector 37 Occ=0.000000D+00 E= 2.995360D-01
MO Center= -5.4D-02, -5.3D-10, 2.1D-10, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.720059 1 La s 4 -16.259412 1 La s
25 -9.207275 1 La dxx 28 -8.535042 1 La dyy
30 -8.541212 1 La dzz 34 -6.847573 1 La dyy
36 -6.839570 1 La dzz 31 -6.715143 1 La dxx
6 6.033832 1 La s 3 2.702639 1 La s
Vector 38 Occ=0.000000D+00 E= 3.007558D-01
MO Center= 5.5D-02, 4.7D-10, -1.9D-10, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.146596 1 La fxxy 39 -0.847280 1 La fxxz
32 0.803937 1 La dxy 45 -0.724949 1 La fyzz
43 -0.710529 1 La fyyy 14 0.516215 1 La py
62 -0.400598 2 N py 26 -0.373333 1 La dxy
33 -0.317322 1 La dxz 20 0.296503 1 La dxy
Vector 39 Occ=0.000000D+00 E= 3.145239D-01
MO Center= 4.7D-02, 1.2D-11, 7.5D-12, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.132111 1 La fxxz 38 0.841565 1 La fxxy
33 0.800278 1 La dxz 46 -0.737784 1 La fzzz
44 -0.727466 1 La fyyz 15 0.563957 1 La pz
27 -0.417167 1 La dxz 63 -0.371235 2 N pz
21 0.363256 1 La dxz 32 0.315876 1 La dxy
Vector 40 Occ=0.000000D+00 E= 4.175043D-01
MO Center= -4.0D-01, 5.2D-10, -2.2D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.150796 1 La s 31 -2.386053 1 La dxx
28 -2.110484 1 La dyy 30 -1.866131 1 La dzz
4 -1.647414 1 La s 56 -1.396496 2 N s
25 1.323119 1 La dxx 60 1.318113 2 N s
19 -1.172113 1 La dxx 57 0.704021 2 N px
Vector 41 Occ=0.000000D+00 E= 4.288066D-01
MO Center= -3.2D-02, 8.1D-10, -3.3D-10, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.285264 1 La dyz 23 -1.662383 1 La dyz
35 -1.087170 1 La dyz 28 1.044530 1 La dyy
30 -1.040728 1 La dzz 22 -0.759225 1 La dyy
24 0.757675 1 La dzz 34 -0.496038 1 La dyy
36 0.495976 1 La dzz 74 0.051885 2 N dyz
Vector 42 Occ=0.000000D+00 E= 4.290300D-01
MO Center= -3.5D-02, 8.4D-10, -3.4D-10, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.072562 1 La dyz 23 -1.507708 1 La dyz
30 1.284511 1 La dzz 28 -0.987510 1 La dyy
35 -0.985997 1 La dyz 24 -0.887530 1 La dzz
22 0.765286 1 La dyy 36 -0.544134 1 La dzz
34 0.536745 1 La dyy 5 -0.215414 1 La s
Vector 43 Occ=0.000000D+00 E= 4.483578D-01
MO Center= 3.4D-02, -4.8D-10, 1.9D-10, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.976624 1 La dxy 20 -2.073843 1 La dxy
32 -1.482351 1 La dxy 27 -1.174888 1 La dxz
21 0.818556 1 La dxz 33 0.585091 1 La dxz
38 0.340556 1 La fxxy 14 0.271087 1 La py
43 -0.186118 1 La fyyy 45 -0.183243 1 La fyzz
Vector 44 Occ=0.000000D+00 E= 4.583065D-01
MO Center= 3.8D-02, -5.3D-10, 2.1D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.998584 1 La dxz 21 -2.074156 1 La dxz
33 -1.486777 1 La dxz 26 1.183556 1 La dxy
20 -0.818679 1 La dxy 32 -0.586838 1 La dxy
39 0.409036 1 La fxxz 15 0.325563 1 La pz
44 -0.221670 1 La fyyz 46 -0.218221 1 La fzzz
Vector 45 Occ=0.000000D+00 E= 5.431197D-01
MO Center= 1.5D+00, -6.6D-09, 2.6D-09, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 7.718102 2 N s 60 -7.717276 2 N s
13 5.212302 1 La px 52 -3.197992 2 N s
40 -2.344982 1 La fxyy 4 2.314228 1 La s
42 -2.320140 1 La fxzz 16 2.234720 1 La px
10 -2.164767 1 La px 31 1.958842 1 La dxx
Vector 46 Occ=0.000000D+00 E= 6.355517D-01
MO Center= 1.4D+00, 6.8D-09, -2.7D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -11.210426 2 N s 13 10.585471 1 La px
25 4.458138 1 La dxx 57 4.379357 2 N px
42 -4.232614 1 La fxzz 40 -4.179775 1 La fxyy
10 -3.580721 1 La px 52 2.769556 2 N s
60 2.502341 2 N s 4 1.969651 1 La s
Vector 47 Occ=0.000000D+00 E= 6.540720D-01
MO Center= 2.1D+00, -1.7D-08, 6.6D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.886615 2 N py 62 -1.462521 2 N py
26 -1.209669 1 La dxy 32 1.135131 1 La dxy
54 -0.779875 2 N py 59 -0.744659 2 N pz
38 -0.696385 1 La fxxy 63 0.577266 2 N pz
17 0.555698 1 La py 27 0.477464 1 La dxz
Vector 48 Occ=0.000000D+00 E= 6.799621D-01
MO Center= 2.2D+00, -1.5D-09, 7.3D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.872847 2 N pz 63 -1.434436 2 N pz
27 -1.137943 1 La dxz 33 1.088376 1 La dxz
55 -0.793886 2 N pz 58 0.739224 2 N py
39 -0.714867 1 La fxxz 62 -0.566181 2 N py
18 0.538821 1 La pz 26 -0.449153 1 La dxy
Vector 49 Occ=0.000000D+00 E= 6.873516D-01
MO Center= 1.6D+00, 1.4D-08, -5.8D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.382890 1 La px 56 -5.462514 2 N s
40 -5.045784 1 La fxyy 42 -5.032654 1 La fxzz
10 -3.919805 1 La px 25 3.474697 1 La dxx
5 -2.409692 1 La s 37 -2.418101 1 La fxxx
60 1.182659 2 N s 52 1.147024 2 N s
Vector 50 Occ=0.000000D+00 E= 7.745992D-01
MO Center= -9.1D-03, 7.8D-10, -3.1D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.426979 1 La py 43 -5.945067 1 La fyyy
45 -5.949819 1 La fyzz 38 -5.591505 1 La fxxy
15 -4.905044 1 La pz 11 -4.385677 1 La py
44 2.339600 1 La fyyz 46 2.349523 1 La fzzz
39 2.207019 1 La fxxz 12 1.731068 1 La pz
Vector 51 Occ=0.000000D+00 E= 7.824732D-01
MO Center= -1.1D-02, 2.5D-10, -8.7D-11, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 12.409323 1 La pz 44 -5.934725 1 La fyyz
46 -5.939411 1 La fzzz 39 -5.604880 1 La fxxz
14 4.898077 1 La py 12 -4.377441 1 La pz
43 -2.341388 1 La fyyy 45 -2.351352 1 La fyzz
38 -2.212300 1 La fxxy 11 -1.727818 1 La py
Vector 52 Occ=0.000000D+00 E= 8.541103D-01
MO Center= 1.9D+00, 2.5D-09, -9.7D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.282692 2 N dyz 41 -0.822424 1 La fxyz
73 0.599561 2 N dyy 75 -0.599588 2 N dzz
40 -0.384381 1 La fxyy 42 0.384479 1 La fxzz
29 -0.288003 1 La dyz 28 -0.134636 1 La dyy
30 0.134614 1 La dzz 23 0.126406 1 La dyz
Vector 53 Occ=0.000000D+00 E= 8.548576D-01
MO Center= 1.9D+00, 2.1D-09, -8.2D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.196635 2 N dyz 13 -1.065647 1 La px
40 0.827935 1 La fxyy 41 -0.765893 1 La fxyz
73 -0.755379 2 N dyy 56 0.687828 2 N s
75 0.524626 2 N dzz 5 0.389377 1 La s
10 0.354560 1 La px 25 -0.330801 1 La dxx
Vector 54 Occ=0.000000D+00 E= 9.656838D-01
MO Center= -1.1D-02, 3.4D-10, -1.2D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 21.068530 1 La px 5 9.225497 1 La s
37 -8.892518 1 La fxxx 40 -8.897061 1 La fxyy
42 -8.931979 1 La fxzz 10 -7.612704 1 La px
60 -5.438370 2 N s 61 1.676094 2 N px
30 -1.630294 1 La dzz 28 -1.621894 1 La dyy
Vector 55 Occ=0.000000D+00 E= 1.015787D+00
MO Center= 1.4D-01, 2.8D-11, -2.2D-11, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 24.687216 1 La s 25 -8.083452 1 La dxx
28 -7.469319 1 La dyy 30 -7.470970 1 La dzz
3 -6.663324 1 La s 31 -4.106529 1 La dxx
34 -3.977573 1 La dyy 36 -3.975326 1 La dzz
13 -3.293262 1 La px 6 2.864741 1 La s
Vector 56 Occ=0.000000D+00 E= 1.108361D+00
MO Center= 1.6D+00, 2.1D-10, -8.1D-11, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.140402 1 La fxxy 71 1.972240 2 N dxy
26 1.170209 1 La dxy 39 -0.844829 1 La fxxz
58 -0.817785 2 N py 72 -0.778454 2 N dxz
14 -0.476288 1 La py 27 -0.461888 1 La dxz
59 0.322784 2 N pz 32 -0.306984 1 La dxy
Vector 57 Occ=0.000000D+00 E= 1.136272D+00
MO Center= 1.6D+00, -7.2D-10, 2.8D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.083179 1 La fxxz 72 1.975974 2 N dxz
27 1.157057 1 La dxz 38 0.822243 1 La fxxy
59 -0.821003 2 N pz 71 0.779928 2 N dxy
26 0.456697 1 La dxy 15 -0.399981 1 La pz
58 -0.324054 2 N py 33 -0.304815 1 La dxz
Vector 58 Occ=0.000000D+00 E= 1.589775D+00
MO Center= 1.5D+00, -3.7D-10, 1.4D-10, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 9.170842 2 N s 4 -6.818350 1 La s
3 4.508408 1 La s 57 -4.138025 2 N px
52 -2.479210 2 N s 37 -2.317169 1 La fxxx
13 -2.130417 1 La px 25 -2.090402 1 La dxx
75 -1.928307 2 N dzz 73 -1.909806 2 N dyy
Vector 59 Occ=0.000000D+00 E= 1.928205D+00
MO Center= 2.0D+00, -3.5D-10, 1.4D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 11.314188 2 N s 60 -4.616278 2 N s
73 -3.272171 2 N dyy 75 -3.279711 2 N dzz
70 -3.112309 2 N dxx 52 -2.508117 2 N s
16 1.235663 1 La px 5 0.981274 1 La s
31 0.946852 1 La dxx 4 0.819374 1 La s
Vector 60 Occ=0.000000D+00 E= 3.540380D+00
MO Center= 2.0D+00, 4.2D-10, -1.7D-10, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.506953 2 N py 50 -1.207195 2 N py
58 -1.014451 2 N py 55 -0.594803 2 N pz
62 0.551621 2 N py 51 0.476487 2 N pz
59 0.400410 2 N pz 14 0.347160 1 La py
32 -0.336899 1 La dxy 26 0.324507 1 La dxy
Vector 61 Occ=0.000000D+00 E= 3.582105D+00
MO Center= 2.0D+00, 1.5D-11, -6.7D-12, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.505164 2 N pz 51 -1.207588 2 N pz
59 -1.008309 2 N pz 54 0.594097 2 N py
63 0.547567 2 N pz 50 -0.476642 2 N py
58 -0.397985 2 N py 15 0.345038 1 La pz
33 -0.334041 1 La dxz 27 0.321151 1 La dxz
Vector 62 Occ=0.000000D+00 E= 3.672174D+00
MO Center= 2.0D+00, -1.1D-10, 4.2D-11, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.595386 1 La px 4 2.140356 1 La s
53 -1.712789 2 N px 49 1.308662 2 N px
37 -1.241387 1 La fxxx 57 1.085359 2 N px
3 -0.879466 1 La s 10 -0.819171 1 La px
5 0.800421 1 La s 40 -0.787127 1 La fxyy
Vector 63 Occ=0.000000D+00 E= 4.314892D+00
MO Center= -2.0D-02, 1.4D-11, -4.3D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 38.753171 1 La s 3 -21.407025 1 La s
5 12.763060 1 La s 22 -10.546187 1 La dyy
24 -10.547065 1 La dzz 19 -10.403975 1 La dxx
2 -4.927554 1 La s 28 -4.525082 1 La dyy
30 -4.523624 1 La dzz 25 -4.179260 1 La dxx
Vector 64 Occ=0.000000D+00 E= 4.473298D+00
MO Center= 2.0D+00, 3.1D-10, -1.2D-10, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.333414 2 N dyz 67 -0.745377 2 N dyy
69 0.680258 2 N dzz 74 -0.643016 2 N dyz
73 0.383967 2 N dyy 4 -0.356312 1 La s
75 -0.303521 2 N dzz 5 -0.230941 1 La s
3 0.213272 1 La s 41 0.180665 1 La fxyz
Vector 65 Occ=0.000000D+00 E= 4.474072D+00
MO Center= 2.0D+00, 3.1D-10, -1.2D-10, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.427484 2 N dyz 74 -0.688295 2 N dyz
67 0.667575 2 N dyy 69 -0.667568 2 N dzz
73 -0.321890 2 N dyy 75 0.321880 2 N dzz
41 0.193423 1 La fxyz 40 0.090460 1 La fxyy
42 -0.090451 1 La fxzz 29 0.064031 1 La dyz
Vector 66 Occ=0.000000D+00 E= 4.621820D+00
MO Center= 2.0D+00, 6.4D-11, -2.5D-11, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.857634 2 N dxy 71 -1.163627 2 N dxy
66 -0.733219 2 N dxz 72 0.459290 2 N dxz
38 -0.451385 1 La fxxy 26 -0.418819 1 La dxy
14 -0.317557 1 La py 58 0.280557 2 N py
39 0.178164 1 La fxxz 27 0.165310 1 La dxz
Vector 67 Occ=0.000000D+00 E= 4.662310D+00
MO Center= 2.0D+00, -2.1D-10, 8.0D-11, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.857715 2 N dxz 72 -1.160033 2 N dxz
65 0.733251 2 N dxy 71 -0.457872 2 N dxy
39 -0.448704 1 La fxxz 27 -0.416739 1 La dxz
15 -0.316459 1 La pz 59 0.280153 2 N pz
38 -0.177106 1 La fxxy 26 -0.164490 1 La dxy
Vector 68 Occ=0.000000D+00 E= 4.927988D+00
MO Center= 2.0D+00, -1.6D-10, 6.4D-11, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 4.215538 2 N s 13 -2.268237 1 La px
5 1.945663 1 La s 57 -1.882341 2 N px
25 -1.839974 1 La dxx 64 -1.200655 2 N dxx
75 -1.146026 2 N dzz 52 -1.130668 2 N s
73 -1.113197 2 N dyy 19 -0.767924 1 La dxx
Vector 69 Occ=0.000000D+00 E= 1.238521D+01
MO Center= 2.0D+00, -1.6D-11, -1.4D-11, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 7.031663 2 N s 56 5.735645 2 N s
64 -3.201210 2 N dxx 67 -3.197544 2 N dyy
69 -3.199189 2 N dzz 70 -2.426717 2 N dxx
73 -2.434886 2 N dyy 75 -2.434092 2 N dzz
60 -1.981239 2 N s 48 -1.847316 2 N s
Vector 70 Occ=0.000000D+00 E= 1.325359D+01
MO Center= -3.9D-02, 1.3D-11, -5.1D-12, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.558202 1 La py 38 -2.855586 1 La fxxy
43 -2.852024 1 La fyyy 45 -2.852011 1 La fyzz
8 -2.609216 1 La py 15 -1.799156 1 La pz
11 1.693904 1 La py 39 1.127121 1 La fxxz
44 1.125735 1 La fyyz 46 1.125707 1 La fzzz
Vector 71 Occ=0.000000D+00 E= 1.325703D+01
MO Center= -3.9D-02, 5.5D-12, 1.4D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 4.557064 1 La pz 39 -2.854979 1 La fxxz
44 -2.851477 1 La fyyz 46 -2.851464 1 La fzzz
9 -2.609267 1 La pz 14 1.798707 1 La py
12 1.694271 1 La pz 38 -1.126881 1 La fxxy
43 -1.125502 1 La fyyy 45 -1.125475 1 La fyzz
Vector 72 Occ=0.000000D+00 E= 1.339796D+01
MO Center= -3.2D-02, -2.6D-12, 5.6D-12, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 6.772063 1 La px 40 -3.765205 1 La fxyy
42 -3.765165 1 La fxzz 37 -3.657340 1 La fxxx
7 -2.808944 1 La px 10 1.155586 1 La px
5 1.124684 1 La s 60 -0.992994 2 N s
61 0.354056 2 N px 52 -0.323137 2 N s
Vector 73 Occ=0.000000D+00 E= 1.728072D+01
MO Center= -4.0D-02, 5.1D-13, 2.4D-13, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 32.686142 1 La s 3 -14.556054 1 La s
2 -11.001544 1 La s 19 -9.112622 1 La dxx
22 -9.143217 1 La dyy 24 -9.143249 1 La dzz
1 6.828168 1 La s 5 6.265034 1 La s
28 -2.327557 1 La dyy 30 -2.327526 1 La dzz
Vector 74 Occ=0.000000D+00 E= 3.543438D+01
MO Center= -3.9D-02, 9.6D-15, -1.5D-15, r^2= 8.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 15.036666 1 La s 2 -6.705864 1 La s
3 -6.380866 1 La s 1 5.620337 1 La s
19 -4.217827 1 La dxx 22 -4.229361 1 La dyy
24 -4.229365 1 La dzz 5 2.584538 1 La s
28 -0.973003 1 La dyy 30 -0.972998 1 La dzz
Vector 75 Occ=0.000000D+00 E= 4.886439D+01
MO Center= 2.0D+00, 4.5D-13, 2.4D-13, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.257709 2 N s 52 5.222882 2 N s
48 -4.330167 2 N s 47 2.611140 2 N s
70 -2.477073 2 N dxx 64 -2.464627 2 N dxx
67 -2.467611 2 N dyy 69 -2.467570 2 N dzz
73 -2.467002 2 N dyy 75 -2.466981 2 N dzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.413681D+01
MO Center= 2.0D+00, -1.9D-12, 6.6D-13, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.559762 2 N s 48 0.457004 2 N s
56 0.042685 2 N s 52 0.025081 2 N s
Vector 2 Occ=1.000000D+00 E=-1.642018D+00
MO Center= -3.8D-02, -2.0D-12, 1.9D-12, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.050765 1 La s 3 -0.983538 1 La s
1 -0.482808 1 La s 4 -0.347649 1 La s
Vector 3 Occ=1.000000D+00 E=-1.025073D+00
MO Center= 1.9D-01, -1.0D-09, 4.1D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.485168 1 La px 7 0.317605 1 La px
52 0.161880 2 N s 13 0.088835 1 La px
56 0.079525 2 N s 53 -0.056932 2 N px
48 -0.055918 2 N s 42 0.040971 1 La fxzz
40 0.039073 1 La fxyy 47 -0.037369 2 N s
Vector 4 Occ=1.000000D+00 E=-1.020124D+00
MO Center= -4.5D-02, 9.6D-10, -3.8D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.472050 1 La py 8 0.323546 1 La py
12 -0.186320 1 La pz 14 0.169530 1 La py
9 -0.127705 1 La pz 15 -0.066916 1 La pz
Vector 5 Occ=1.000000D+00 E=-1.014753D+00
MO Center= -4.6D-02, -3.7D-11, 1.6D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.471028 1 La pz 9 0.323097 1 La pz
11 0.185917 1 La py 15 0.171055 1 La pz
8 0.127528 1 La py 14 0.067515 1 La py
Vector 6 Occ=1.000000D+00 E=-7.120392D-01
MO Center= 1.6D+00, -1.8D-10, 6.9D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.561239 2 N s 56 0.326276 2 N s
10 -0.218939 1 La px 3 -0.196611 1 La s
48 -0.183067 2 N s 2 0.154430 1 La s
7 -0.140610 1 La px 47 -0.121173 2 N s
19 0.110906 1 La dxx 13 -0.104434 1 La px
Vector 7 Occ=1.000000D+00 E=-3.744007D-01
MO Center= 1.4D+00, 4.0D-12, -7.0D-11, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.453781 1 La dxz 27 0.352076 1 La dxz
55 0.311063 2 N pz 59 0.291521 2 N pz
51 0.211978 2 N pz 20 0.179110 1 La dxy
26 0.138966 1 La dxy 54 0.122779 2 N py
58 0.115065 2 N py 39 0.085750 1 La fxxz
Vector 8 Occ=1.000000D+00 E=-3.621430D-01
MO Center= 1.4D+00, 1.2D-08, -4.8D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -0.352533 2 N px 19 0.341242 1 La dxx
25 0.267069 1 La dxx 57 -0.257685 2 N px
49 -0.241117 2 N px 56 -0.224072 2 N s
22 -0.190169 1 La dyy 24 -0.168591 1 La dzz
60 -0.153583 2 N s 3 -0.146006 1 La s
Vector 9 Occ=0.000000D+00 E=-3.566985D-01
MO Center= 1.3D+00, -1.3D-08, 5.2D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.508590 1 La dxy 26 0.392640 1 La dxy
54 0.288540 2 N py 58 0.273842 2 N py
21 -0.200744 1 La dxz 50 0.195549 2 N py
27 -0.154978 1 La dxz 55 -0.113888 2 N pz
59 -0.108087 2 N pz 32 0.094172 1 La dxy
Vector 10 Occ=0.000000D+00 E=-2.877065D-01
MO Center= -7.2D-02, -1.9D-09, 7.4D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.620109 1 La dyz 29 0.524942 1 La dyz
22 -0.348397 1 La dyy 28 -0.332749 1 La dyy
24 0.317348 1 La dzz 30 0.230825 1 La dzz
5 -0.210743 1 La s 3 0.169999 1 La s
35 0.170235 1 La dyz 2 -0.131749 1 La s
Vector 11 Occ=0.000000D+00 E=-2.875033D-01
MO Center= -5.9D-02, -1.4D-09, 5.7D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.691122 1 La dyz 29 0.582525 1 La dyz
22 0.321936 1 La dyy 24 -0.322001 1 La dzz
28 0.271268 1 La dyy 30 -0.271486 1 La dzz
35 0.192405 1 La dyz 34 0.089601 1 La dyy
36 -0.089671 1 La dzz 41 -0.058503 1 La fxyz
Vector 12 Occ=0.000000D+00 E=-2.816899D-01
MO Center= -3.4D-01, -1.6D-09, 5.6D-10, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.812505 1 La s 3 -0.586035 1 La s
2 0.444124 1 La s 13 -0.237639 1 La px
30 0.236886 1 La dzz 1 -0.194917 1 La s
60 -0.190391 2 N s 4 -0.180316 1 La s
23 0.172586 1 La dyz 24 0.155443 1 La dzz
Vector 13 Occ=0.000000D+00 E=-2.234246D-01
MO Center= -2.2D-01, 1.7D-09, -5.8D-10, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.635871 1 La dxz 27 0.599118 1 La dxz
15 -0.530292 1 La pz 33 0.429415 1 La dxz
12 0.383627 1 La pz 20 0.250983 1 La dxy
18 -0.246657 1 La pz 26 0.236476 1 La dxy
59 -0.227003 2 N pz 14 -0.209309 1 La py
Vector 14 Occ=0.000000D+00 E=-2.169110D-01
MO Center= -1.7D-01, 1.3D-08, -5.0D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.607638 1 La py 20 -0.588808 1 La dxy
26 -0.552684 1 La dxy 11 -0.429866 1 La py
32 -0.404970 1 La dxy 17 0.294842 1 La py
15 -0.239841 1 La pz 21 0.232407 1 La dxz
58 0.232147 2 N py 27 0.218149 1 La dxz
Vector 15 Occ=0.000000D+00 E=-1.864082D-01
MO Center= -9.6D-01, -1.3D-09, 3.7D-10, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.641471 1 La s 60 -0.511598 2 N s
31 0.417198 1 La dxx 10 0.372269 1 La px
16 -0.358880 1 La px 57 0.236255 2 N px
61 0.234803 2 N px 30 -0.202662 1 La dzz
6 0.198589 1 La s 28 -0.196125 1 La dyy
Vector 16 Occ=0.000000D+00 E=-1.534389D-01
MO Center= 3.1D-01, -9.2D-10, 1.7D-10, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.879579 1 La pz 15 0.770732 1 La pz
12 -0.488655 1 La pz 39 -0.428238 1 La fxxz
21 0.402746 1 La dxz 27 0.354071 1 La dxz
17 0.347195 1 La py 14 0.304221 1 La py
33 0.236925 1 La dxz 63 -0.227927 2 N pz
Vector 17 Occ=0.000000D+00 E=-1.505017D-01
MO Center= 3.8D-01, -9.1D-10, 3.3D-10, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.873343 1 La py 14 0.797936 1 La py
11 -0.488509 1 La py 38 -0.470665 1 La fxxy
20 0.428467 1 La dxy 26 0.375546 1 La dxy
18 -0.344729 1 La pz 15 -0.314973 1 La pz
32 0.297040 1 La dxy 62 -0.281855 2 N py
Vector 18 Occ=0.000000D+00 E=-9.601979D-02
MO Center= 1.8D+00, 4.3D-09, -1.7D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.154414 1 La s 16 1.397985 1 La px
60 -1.343771 2 N s 5 1.228858 1 La s
13 0.782524 1 La px 4 -0.726910 1 La s
34 -0.637300 1 La dyy 36 -0.626606 1 La dzz
30 -0.513042 1 La dzz 28 -0.504056 1 La dyy
Vector 19 Occ=0.000000D+00 E=-7.464108D-02
MO Center= -1.5D+00, 1.4D-09, -6.5D-10, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.512434 1 La s 60 2.604978 2 N s
31 -2.192566 1 La dxx 16 -1.709749 1 La px
4 -1.156959 1 La s 34 -0.915143 1 La dyy
36 -0.908560 1 La dzz 25 -0.845757 1 La dxx
5 -0.830988 1 La s 13 -0.722452 1 La px
Vector 20 Occ=0.000000D+00 E=-3.495797D-02
MO Center= -1.0D-01, 1.1D-08, -4.3D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.158614 1 La dxz 32 0.852011 1 La dxy
27 -0.768261 1 La dxz 21 -0.455161 1 La dxz
26 -0.303235 1 La dxy 63 -0.196052 2 N pz
18 0.187777 1 La pz 20 -0.179654 1 La dxy
39 -0.106599 1 La fxxz 15 0.089879 1 La pz
Vector 21 Occ=0.000000D+00 E=-3.303110D-02
MO Center= -3.9D-02, -1.0D-08, 4.0D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.506740 1 La dyz 34 0.704753 1 La dyy
36 -0.704704 1 La dzz 29 -0.586551 1 La dyz
23 -0.397083 1 La dyz 28 -0.274345 1 La dyy
30 0.274345 1 La dzz 22 -0.185718 1 La dyy
24 0.185712 1 La dzz
Vector 22 Occ=0.000000D+00 E=-3.232271D-02
MO Center= -3.9D-02, 3.6D-08, -1.4D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.408223 1 La dyz 36 0.758958 1 La dzz
34 -0.746479 1 La dyy 29 -0.547205 1 La dyz
23 -0.370973 1 La dyz 28 0.319359 1 La dyy
30 -0.265632 1 La dzz 22 0.204276 1 La dyy
24 -0.192291 1 La dzz 5 -0.123035 1 La s
Vector 23 Occ=0.000000D+00 E=-3.081719D-02
MO Center= -1.4D-01, -4.5D-08, 1.8D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.177185 1 La dxy 33 -0.859345 1 La dxz
26 -0.756941 1 La dxy 20 -0.456139 1 La dxy
27 0.298768 1 La dxz 62 -0.216912 2 N py
17 0.193549 1 La py 21 0.180039 1 La dxz
38 -0.122573 1 La fxxy 14 0.117722 1 La py
Vector 24 Occ=0.000000D+00 E=-3.764018D-03
MO Center= -8.0D-01, 5.8D-09, -2.3D-09, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.571411 1 La s 36 -1.432721 1 La dzz
34 -1.376409 1 La dyy 4 -1.124121 1 La s
60 1.120332 2 N s 56 -1.068613 2 N s
25 -1.058018 1 La dxx 13 0.968092 1 La px
61 -0.821018 2 N px 5 0.690592 1 La s
Vector 25 Occ=0.000000D+00 E= 1.477874D-02
MO Center= 2.2D+00, 9.4D-10, -4.3D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.713784 1 La s 4 -3.772877 1 La s
6 3.426379 1 La s 60 -2.684967 2 N s
34 -2.550806 1 La dyy 36 -2.536728 1 La dzz
31 -2.178117 1 La dxx 25 -2.142976 1 La dxx
61 1.998028 2 N px 28 -1.676784 1 La dyy
Vector 26 Occ=0.000000D+00 E= 5.461869D-02
MO Center= 1.1D+00, 5.0D-08, -2.1D-08, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.717227 1 La s 6 5.830423 1 La s
4 -4.989188 1 La s 34 -3.633435 1 La dyy
36 -3.625942 1 La dzz 31 -2.841948 1 La dxx
28 -2.457714 1 La dyy 30 -2.459908 1 La dzz
25 -2.157529 1 La dxx 60 -2.150711 2 N s
Vector 27 Occ=0.000000D+00 E= 5.579399D-02
MO Center= 1.7D+00, 2.7D-10, 1.3D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 -2.366507 2 N pz 33 2.187838 1 La dxz
18 1.444242 1 La pz 62 -0.934050 2 N py
32 0.863533 1 La dxy 15 -0.840431 1 La pz
17 0.570023 1 La py 59 0.510979 2 N pz
12 0.414152 1 La pz 14 -0.331633 1 La py
Vector 28 Occ=0.000000D+00 E= 6.009381D-02
MO Center= 1.6D+00, -5.0D-08, 2.0D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -2.291765 2 N py 32 2.089239 1 La dxy
14 -1.631763 1 La py 17 1.512625 1 La py
63 0.904529 2 N pz 33 -0.824590 1 La dxz
11 0.761642 1 La py 15 0.644199 1 La pz
18 -0.597038 1 La pz 43 0.540429 1 La fyyy
Vector 29 Occ=0.000000D+00 E= 6.963090D-02
MO Center= 2.6D-01, 2.3D-08, -9.1D-09, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.559010 1 La py 11 -2.868064 1 La py
15 -2.592694 1 La pz 38 -2.310144 1 La fxxy
45 -2.092857 1 La fyzz 43 -2.081796 1 La fyyy
12 1.133712 1 La pz 39 0.913154 1 La fxxz
46 0.829830 1 La fzzz 32 0.817934 1 La dxy
Vector 30 Occ=0.000000D+00 E= 7.068586D-02
MO Center= 8.5D-02, -4.5D-10, 5.3D-10, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.751635 1 La pz 12 -2.958594 1 La pz
14 2.668652 1 La py 39 -2.343951 1 La fxxz
44 -2.150768 1 La fyyz 46 -2.161433 1 La fzzz
11 -1.169412 1 La py 38 -0.926486 1 La fxxy
45 -0.870217 1 La fyzz 43 -0.847617 1 La fyyy
Vector 31 Occ=0.000000D+00 E= 7.346413D-02
MO Center= 1.9D-01, -3.2D-08, 1.3D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 8.039647 2 N s 31 -4.995948 1 La dxx
4 -3.678382 1 La s 5 3.642426 1 La s
16 -3.576029 1 La px 56 -3.222809 2 N s
6 2.826223 1 La s 34 -2.050995 1 La dyy
36 -2.041086 1 La dzz 28 -1.819385 1 La dyy
Vector 32 Occ=0.000000D+00 E= 2.405965D-01
MO Center= -3.9D-02, 5.5D-10, -2.2D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.162752 1 La fyyz 45 0.959817 1 La fyzz
46 -0.689651 1 La fzzz 43 -0.400093 1 La fyyy
14 0.111454 1 La py 11 -0.045988 1 La py
38 0.044191 1 La fxxy 15 -0.043459 1 La pz
32 0.033116 1 La dxy
Vector 33 Occ=0.000000D+00 E= 2.406277D-01
MO Center= -3.9D-02, 5.2D-10, -2.1D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.116777 1 La fyzz 44 -1.076893 1 La fyyz
43 -0.735609 1 La fyyy 46 0.283020 1 La fzzz
15 0.102195 1 La pz 39 0.048942 1 La fxxz
12 -0.042211 1 La pz 14 0.040410 1 La py
33 0.032763 1 La dxz
Vector 34 Occ=0.000000D+00 E= 2.462516D-01
MO Center= 3.1D-02, -7.2D-10, 2.9D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.770797 1 La fxyz 40 1.292874 1 La fxyy
42 -1.294162 1 La fxzz 74 0.115546 2 N dyz
73 0.053923 2 N dyy 75 -0.053964 2 N dzz
23 0.038520 1 La dyz
Vector 35 Occ=0.000000D+00 E= 2.464588D-01
MO Center= 1.3D-01, -7.0D-10, 3.0D-10, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.187819 1 La s 13 4.743361 1 La px
60 -2.845581 2 N s 40 -2.553522 1 La fxyy
41 2.395068 1 La fxyz 10 -1.883660 1 La px
37 -1.592185 1 La fxxx 4 -1.512402 1 La s
61 1.076887 2 N px 30 -0.783510 1 La dzz
Vector 36 Occ=0.000000D+00 E= 2.492267D-01
MO Center= 6.4D-01, -4.9D-10, 1.8D-10, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 12.021319 1 La s 13 11.613164 1 La px
60 -6.749407 2 N s 10 -4.610361 1 La px
37 -3.925574 1 La fxxx 42 -3.621029 1 La fxzz
4 -3.409492 1 La s 40 -2.571312 1 La fxyy
61 2.569932 2 N px 28 -1.742054 1 La dyy
Vector 37 Occ=0.000000D+00 E= 3.015323D-01
MO Center= -9.7D-03, 7.2D-10, -2.7D-10, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.105030 1 La s 4 -16.065013 1 La s
25 -9.139318 1 La dxx 28 -8.447596 1 La dyy
30 -8.443945 1 La dzz 34 -6.769054 1 La dyy
36 -6.771954 1 La dzz 31 -6.685933 1 La dxx
6 5.981841 1 La s 3 2.660643 1 La s
Vector 38 Occ=0.000000D+00 E= 3.155084D-01
MO Center= 4.2D-02, 5.9D-11, -9.9D-12, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.116616 1 La fxxz 38 0.835343 1 La fxxy
33 0.805964 1 La dxz 46 -0.761766 1 La fzzz
44 -0.711829 1 La fyyz 15 0.601795 1 La pz
27 -0.443911 1 La dxz 21 0.396936 1 La dxz
45 -0.374856 1 La fyzz 63 -0.358122 2 N pz
Vector 39 Occ=0.000000D+00 E= 3.191968D-01
MO Center= 3.0D-02, -1.1D-09, 4.4D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.034187 1 La fxxy 45 -0.865182 1 La fyzz
32 0.816708 1 La dxy 43 -0.815349 1 La fyyy
14 0.803049 1 La py 39 -0.802809 1 La fxxz
26 -0.479709 1 La dxy 20 0.435135 1 La dxy
46 0.352890 1 La fzzz 11 -0.341732 1 La py
Vector 40 Occ=0.000000D+00 E= 4.188704D-01
MO Center= -3.9D-01, 6.8D-10, -2.9D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.327000 1 La s 31 -2.399880 1 La dxx
28 -2.300573 1 La dyy 30 -1.750558 1 La dzz
4 -1.699812 1 La s 56 -1.522862 2 N s
60 1.364387 2 N s 25 1.250779 1 La dxx
19 -1.152542 1 La dxx 22 0.751861 1 La dyy
Vector 41 Occ=0.000000D+00 E= 4.298859D-01
MO Center= -2.9D-02, 6.7D-10, -2.6D-10, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.269387 1 La dyz 23 -1.650467 1 La dyz
35 -1.077404 1 La dyz 28 1.055482 1 La dyy
30 -1.050784 1 La dzz 22 -0.766537 1 La dyy
24 0.765305 1 La dzz 34 -0.499392 1 La dyy
36 0.500567 1 La dzz 74 0.041273 2 N dyz
Vector 42 Occ=0.000000D+00 E= 4.307825D-01
MO Center= -5.2D-02, 3.1D-10, -1.2D-10, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.042615 1 La dyz 30 1.622824 1 La dzz
23 -1.485496 1 La dyz 5 -1.095969 1 La s
35 -0.969257 1 La dyz 24 -0.936543 1 La dzz
22 0.664875 1 La dyy 34 0.651971 1 La dyy
31 0.624683 1 La dxx 28 -0.579176 1 La dyy
Vector 43 Occ=0.000000D+00 E= 4.594896D-01
MO Center= 3.8D-02, -2.6D-10, 1.3D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.013053 1 La dxz 21 -2.071178 1 La dxz
33 -1.493835 1 La dxz 26 1.189325 1 La dxy
20 -0.817544 1 La dxy 32 -0.589654 1 La dxy
39 0.448752 1 La fxxz 15 0.347067 1 La pz
46 -0.235355 1 La fzzz 44 -0.231556 1 La fyyz
Vector 44 Occ=0.000000D+00 E= 4.623565D-01
MO Center= 3.7D-02, -4.3D-10, 1.7D-10, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 3.036247 1 La dxy 20 -2.063739 1 La dxy
32 -1.512908 1 La dxy 27 -1.198478 1 La dxz
21 0.814607 1 La dxz 33 0.597179 1 La dxz
38 0.482302 1 La fxxy 14 0.402835 1 La py
45 -0.271611 1 La fyzz 43 -0.267556 1 La fyyy
Vector 45 Occ=0.000000D+00 E= 5.598314D-01
MO Center= 1.5D+00, 6.0D-10, -2.4D-10, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -7.434047 2 N s 56 6.887060 2 N s
13 5.942870 1 La px 52 -2.999114 2 N s
42 -2.611730 1 La fxzz 40 -2.591759 1 La fxyy
4 2.481727 1 La s 10 -2.405186 1 La px
16 2.141894 1 La px 25 1.983265 1 La dxx
Vector 46 Occ=0.000000D+00 E= 6.473367D-01
MO Center= 1.3D+00, -1.4D-09, 5.7D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 12.199944 2 N s 13 -11.040496 1 La px
25 -4.658435 1 La dxx 40 4.445934 1 La fxyy
42 4.423447 1 La fxzz 57 -4.348874 2 N px
10 3.732657 1 La px 52 -3.093283 2 N s
60 -3.079893 2 N s 4 -1.960011 1 La s
Vector 47 Occ=0.000000D+00 E= 6.912243D-01
MO Center= 2.2D+00, 2.4D-10, -7.6D-11, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.862554 2 N pz 63 -1.420640 2 N pz
27 -1.093938 1 La dxz 33 1.063292 1 La dxz
55 -0.801338 2 N pz 39 -0.737387 1 La fxxz
58 0.735166 2 N py 62 -0.560738 2 N py
18 0.528225 1 La pz 26 -0.431787 1 La dxy
Vector 48 Occ=0.000000D+00 E= 6.983611D-01
MO Center= 1.6D+00, 3.2D-08, -1.3D-08, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 9.936041 1 La px 40 -4.845813 1 La fxyy
42 -4.863394 1 La fxzz 56 -4.523521 2 N s
10 -3.782093 1 La px 25 3.191440 1 La dxx
37 -2.447963 1 La fxxx 5 -2.319818 1 La s
61 0.925534 2 N px 6 -0.912626 1 La s
Vector 49 Occ=0.000000D+00 E= 7.061646D-01
MO Center= 2.2D+00, -3.1D-08, 1.2D-08, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.843135 2 N py 62 -1.404594 2 N py
26 -1.027316 1 La dxy 32 1.030634 1 La dxy
54 -0.813126 2 N py 38 -0.791926 1 La fxxy
59 -0.727500 2 N pz 63 0.554405 2 N pz
14 0.509090 1 La py 17 0.511039 1 La py
Vector 50 Occ=0.000000D+00 E= 7.798445D-01
MO Center= -9.6D-03, -3.5D-10, 1.4D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.409145 1 La py 43 -5.930818 1 La fyyy
45 -5.933247 1 La fyzz 38 -5.627890 1 La fxxy
15 -4.886128 1 La pz 11 -4.378124 1 La py
44 2.331758 1 La fyyz 46 2.336757 1 La fzzz
39 2.216005 1 La fxxz 12 1.723897 1 La pz
Vector 51 Occ=0.000000D+00 E= 7.819899D-01
MO Center= -1.1D-02, -1.1D-11, 4.3D-11, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 12.410100 1 La pz 44 -5.935876 1 La fyyz
46 -5.938359 1 La fzzz 39 -5.612654 1 La fxxz
14 4.886506 1 La py 12 -4.377364 1 La pz
43 -2.336675 1 La fyyy 45 -2.341989 1 La fyzz
38 -2.209985 1 La fxxy 11 -1.723596 1 La py
Vector 52 Occ=0.000000D+00 E= 8.971609D-01
MO Center= 1.9D+00, -4.3D-10, 1.7D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.287113 2 N dyz 41 -0.786425 1 La fxyz
73 0.601759 2 N dyy 75 -0.601754 2 N dzz
40 -0.367671 1 La fxyy 42 0.367677 1 La fxzz
29 -0.267710 1 La dyz 28 -0.125139 1 La dyy
30 0.125190 1 La dzz 23 0.113344 1 La dyz
Vector 53 Occ=0.000000D+00 E= 9.034303D-01
MO Center= 1.9D+00, -1.4D-09, 5.4D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.203343 2 N dyz 41 -0.729539 1 La fxyz
13 0.698497 1 La px 75 0.685540 2 N dzz
42 -0.673428 1 La fxzz 73 -0.601391 2 N dyy
56 -0.265902 2 N s 5 -0.263256 1 La s
29 -0.247341 1 La dyz 10 -0.237557 1 La px
Vector 54 Occ=0.000000D+00 E= 9.723900D-01
MO Center= -1.3D-01, -2.4D-10, 1.0D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 20.529124 1 La px 5 11.532980 1 La s
37 -8.763274 1 La fxxx 40 -8.710601 1 La fxyy
42 -8.687618 1 La fxzz 10 -7.432775 1 La px
60 -5.352058 2 N s 28 -2.328221 1 La dyy
30 -2.323491 1 La dzz 25 -1.754186 1 La dxx
Vector 55 Occ=0.000000D+00 E= 1.020938D+00
MO Center= 2.6D-01, 6.5D-12, -1.8D-11, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 23.663048 1 La s 25 -7.896370 1 La dxx
28 -7.271941 1 La dyy 30 -7.279279 1 La dzz
3 -6.601500 1 La s 13 -5.083990 1 La px
31 -4.096250 1 La dxx 34 -3.862034 1 La dyy
36 -3.861445 1 La dzz 6 2.807207 1 La s
Vector 56 Occ=0.000000D+00 E= 1.145007D+00
MO Center= 1.6D+00, 1.9D-10, -7.6D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.057225 1 La fxxz 72 1.977202 2 N dxz
27 1.151885 1 La dxz 59 -0.825021 2 N pz
38 0.811993 1 La fxxy 71 0.780404 2 N dxy
26 0.454650 1 La dxy 15 -0.366249 1 La pz
58 -0.325637 2 N py 33 -0.304693 1 La dxz
Vector 57 Occ=0.000000D+00 E= 1.152747D+00
MO Center= 1.6D+00, 8.6D-10, -3.4D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.047833 1 La fxxy 71 1.977357 2 N dxy
26 1.149343 1 La dxy 58 -0.835229 2 N py
39 -0.808279 1 La fxxz 72 -0.780465 2 N dxz
27 -0.453647 1 La dxz 14 -0.357693 1 La py
59 0.329666 2 N pz 32 -0.307107 1 La dxy
Vector 58 Occ=0.000000D+00 E= 1.609208D+00
MO Center= 1.5D+00, -5.0D-11, 1.9D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 9.115089 2 N s 4 -6.802630 1 La s
3 4.471843 1 La s 57 -4.127825 2 N px
52 -2.482594 2 N s 37 -2.267378 1 La fxxx
13 -2.198633 1 La px 25 -2.099556 1 La dxx
73 -1.915187 2 N dyy 75 -1.904173 2 N dzz
Vector 59 Occ=0.000000D+00 E= 1.962693D+00
MO Center= 2.0D+00, 5.8D-11, -2.2D-11, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 11.222406 2 N s 60 -4.567448 2 N s
73 -3.259031 2 N dyy 75 -3.259471 2 N dzz
70 -3.092979 2 N dxx 52 -2.468327 2 N s
16 1.222016 1 La px 5 0.970375 1 La s
31 0.936020 1 La dxx 4 0.824948 1 La s
Vector 60 Occ=0.000000D+00 E= 3.600988D+00
MO Center= 2.0D+00, 1.3D-12, -1.2D-12, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.503826 2 N pz 51 -1.207962 2 N pz
59 -1.004944 2 N pz 54 0.593583 2 N py
63 0.545467 2 N pz 50 -0.476801 2 N py
58 -0.396667 2 N py 15 0.343375 1 La pz
33 -0.332522 1 La dxz 27 0.319236 1 La dxz
Vector 61 Occ=0.000000D+00 E= 3.624832D+00
MO Center= 2.0D+00, -2.0D-10, 8.0D-11, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.500278 2 N py 50 -1.209379 2 N py
58 -0.999631 2 N py 55 -0.592183 2 N pz
62 0.542483 2 N py 51 0.477361 2 N pz
59 0.394569 2 N pz 14 0.339837 1 La py
32 -0.330277 1 La dxy 26 0.316142 1 La dxy
Vector 62 Occ=0.000000D+00 E= 3.691075D+00
MO Center= 2.0D+00, 1.8D-10, -7.6D-11, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.586698 1 La px 4 2.241940 1 La s
53 -1.711103 2 N px 49 1.308592 2 N px
37 -1.237810 1 La fxxx 57 1.082448 2 N px
3 -0.935759 1 La s 5 0.833501 1 La s
10 -0.815825 1 La px 40 -0.785147 1 La fxyy
Vector 63 Occ=0.000000D+00 E= 4.316986D+00
MO Center= -2.0D-02, -3.2D-12, 2.7D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 38.746548 1 La s 3 -21.406316 1 La s
5 12.765950 1 La s 22 -10.545352 1 La dyy
24 -10.545833 1 La dzz 19 -10.404672 1 La dxx
2 -4.926435 1 La s 28 -4.525910 1 La dyy
30 -4.525850 1 La dzz 25 -4.185355 1 La dxx
Vector 64 Occ=0.000000D+00 E= 4.551769D+00
MO Center= 2.0D+00, -1.8D-10, 7.2D-11, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.427684 2 N dyz 74 -0.683797 2 N dyz
67 0.667501 2 N dyy 69 -0.667499 2 N dzz
73 -0.319705 2 N dyy 75 0.319701 2 N dzz
41 0.190874 1 La fxyz 40 0.089243 1 La fxyy
42 -0.089240 1 La fxzz 29 0.063089 1 La dyz
Vector 65 Occ=0.000000D+00 E= 4.563697D+00
MO Center= 2.0D+00, -4.4D-10, 1.7D-10, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.333330 2 N dyz 69 0.742590 2 N dzz
67 -0.683307 2 N dyy 74 -0.637832 2 N dyz
75 -0.387003 2 N dzz 73 0.295111 2 N dyy
4 0.183743 1 La s 56 0.183205 2 N s
41 0.177839 1 La fxyz 5 0.170704 1 La s
Vector 66 Occ=0.000000D+00 E= 4.676980D+00
MO Center= 2.0D+00, 1.7D-10, -6.9D-11, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.857753 2 N dxz 72 -1.158512 2 N dxz
65 0.733213 2 N dxy 71 -0.457238 2 N dxy
39 -0.447599 1 La fxxz 27 -0.415809 1 La dxz
15 -0.315875 1 La pz 59 0.280143 2 N pz
38 -0.176657 1 La fxxy 26 -0.164110 1 La dxy
Vector 67 Occ=0.000000D+00 E= 4.697536D+00
MO Center= 2.0D+00, 4.5D-10, -1.8D-10, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.857813 2 N dxy 71 -1.156725 2 N dxy
66 -0.733237 2 N dxz 72 0.456533 2 N dxz
38 -0.446426 1 La fxxy 26 -0.414609 1 La dxy
14 -0.314849 1 La py 58 0.279955 2 N py
39 0.176194 1 La fxxz 27 0.163637 1 La dxz
Vector 68 Occ=0.000000D+00 E= 4.966813D+00
MO Center= 2.0D+00, -6.3D-11, 2.7D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 4.249286 2 N s 13 -2.257999 1 La px
5 1.904392 1 La s 57 -1.874628 2 N px
25 -1.819952 1 La dxx 64 -1.203797 2 N dxx
73 -1.160227 2 N dyy 52 -1.122061 2 N s
75 -1.127619 2 N dzz 19 -0.737175 1 La dxx
Vector 69 Occ=0.000000D+00 E= 1.242632D+01
MO Center= 2.0D+00, -1.6D-11, -1.5D-11, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 7.030794 2 N s 56 5.726554 2 N s
64 -3.199119 2 N dxx 67 -3.198087 2 N dyy
69 -3.197781 2 N dzz 70 -2.425422 2 N dxx
73 -2.431483 2 N dyy 75 -2.431607 2 N dzz
60 -1.980733 2 N s 48 -1.845586 2 N s
Vector 70 Occ=0.000000D+00 E= 1.325471D+01
MO Center= -3.9D-02, 1.2D-11, -4.7D-12, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.557653 1 La py 38 -2.855111 1 La fxxy
43 -2.851751 1 La fyyy 45 -2.851762 1 La fyzz
8 -2.609136 1 La py 15 -1.799397 1 La pz
11 1.693988 1 La py 39 1.127220 1 La fxxz
44 1.125878 1 La fyyz 46 1.125900 1 La fzzz
Vector 71 Occ=0.000000D+00 E= 1.325699D+01
MO Center= -3.9D-02, 5.9D-12, 1.5D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 4.556937 1 La pz 39 -2.854869 1 La fxxz
44 -2.851388 1 La fyyz 46 -2.851391 1 La fzzz
9 -2.609176 1 La pz 14 1.799113 1 La py
12 1.694205 1 La pz 38 -1.127124 1 La fxxy
43 -1.125748 1 La fyyy 45 -1.125756 1 La fyzz
Vector 72 Occ=0.000000D+00 E= 1.339875D+01
MO Center= -3.2D-02, -2.0D-12, 5.4D-12, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 6.769842 1 La px 40 -3.764082 1 La fxyy
42 -3.764151 1 La fxzz 37 -3.656251 1 La fxxx
7 -2.808766 1 La px 10 1.156238 1 La px
5 1.125166 1 La s 60 -0.988886 2 N s
61 0.353281 2 N px 52 -0.336768 2 N s
Vector 73 Occ=0.000000D+00 E= 1.728116D+01
MO Center= -4.0D-02, 2.0D-13, 2.1D-13, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 32.687652 1 La s 3 -14.556900 1 La s
2 -11.001675 1 La s 19 -9.113024 1 La dxx
22 -9.143608 1 La dyy 24 -9.143619 1 La dzz
1 6.828236 1 La s 5 6.265274 1 La s
28 -2.327678 1 La dyy 30 -2.327672 1 La dzz
Vector 74 Occ=0.000000D+00 E= 3.543461D+01
MO Center= -3.9D-02, 3.7D-15, 4.7D-16, r^2= 8.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 15.037021 1 La s 2 -6.705935 1 La s
3 -6.381044 1 La s 1 5.620380 1 La s
19 -4.217922 1 La dxx 22 -4.229454 1 La dyy
24 -4.229455 1 La dzz 5 2.584571 1 La s
28 -0.973024 1 La dyy 30 -0.973024 1 La dzz
Vector 75 Occ=0.000000D+00 E= 4.888493D+01
MO Center= 2.0D+00, 3.5D-13, 2.8D-13, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.259071 2 N s 52 5.225181 2 N s
48 -4.330795 2 N s 47 2.611010 2 N s
64 -2.465606 2 N dxx 67 -2.468359 2 N dyy
69 -2.468522 2 N dzz 70 -2.477790 2 N dxx
73 -2.467705 2 N dyy 75 -2.467656 2 N dzz
Line search:
step= 1.00 grad=-3.2D-03 hess= 2.3D-03 energy= -85.973138 mode=downhill
new step= 0.69 predicted energy= -85.973368
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 3
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 La 57.0000 -0.02850006 0.00000000 0.00000000
2 N 7.0000 2.00200787 0.00000000 0.00000000
Atomic Mass
-----------
La 138.906100
N 14.003070
Effective nuclear repulsion energy (a.u.) 103.9846825692
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
23.4128580217 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=La1N1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
La Def2-TZVP 14 46 6s4p3d1f
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 17
Alpha electrons : 9
Beta electrons : 8
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 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
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
La 1.95 123 11.0 590
N 0.65 49 12.0 434
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=pbe formula=La1N1 charge=1 mult=2
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-08
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -85.9732294901 4.06D-02 1.19D-02 139.6
2 -85.9733361521 1.02D-03 3.08D-04 142.9
3 -85.9733365187 2.54D-04 9.88D-05 146.9
Total DFT energy = -85.973336518652
One electron energy = -163.192391826544
Coulomb energy = 68.074292903960
Exchange-Corr. energy = -10.922457039244
Nuclear repulsion energy = 20.067219443176
Numeric. integr. density = 16.999998460759
Total iterative time = 8.0s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.415242D+01
MO Center= 2.0D+00, -6.2D-12, 2.3D-12, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.559310 2 N s 48 0.456567 2 N s
56 0.047586 2 N s 52 0.026658 2 N s
Vector 2 Occ=1.000000D+00 E=-1.642527D+00
MO Center= -2.3D-02, -7.1D-11, 3.0D-11, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.048835 1 La s 3 -0.978511 1 La s
1 -0.481999 1 La s 4 -0.352622 1 La s
Vector 3 Occ=1.000000D+00 E=-1.036978D+00
MO Center= 2.8D-01, -8.6D-10, 3.4D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.469829 1 La px 7 0.306311 1 La px
52 0.199198 2 N s 56 0.102160 2 N s
13 0.072608 1 La px 48 -0.068392 2 N s
53 -0.062418 2 N px 40 0.049616 1 La fxyy
2 0.045693 1 La s 47 -0.045543 2 N s
Vector 4 Occ=1.000000D+00 E=-1.022771D+00
MO Center= -3.1D-02, 1.4D-09, -5.4D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.472920 1 La py 8 0.322733 1 La py
12 -0.186664 1 La pz 14 0.163926 1 La py
9 -0.127385 1 La pz 15 -0.064703 1 La pz
Vector 5 Occ=1.000000D+00 E=-1.013030D+00
MO Center= -3.4D-02, -9.1D-11, 3.7D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.470568 1 La pz 9 0.322992 1 La pz
11 0.185736 1 La py 15 0.171640 1 La pz
8 0.127487 1 La py 14 0.067747 1 La py
Vector 6 Occ=1.000000D+00 E=-7.533063D-01
MO Center= 1.5D+00, -3.0D-09, 1.2D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.568355 2 N s 56 0.306268 2 N s
10 -0.256076 1 La px 3 -0.189772 1 La s
48 -0.182374 2 N s 7 -0.160964 1 La px
2 0.154433 1 La s 47 -0.120182 2 N s
19 0.101240 1 La dxx 13 -0.095157 1 La px
Vector 7 Occ=1.000000D+00 E=-4.321889D-01
MO Center= 1.6D+00, -1.0D-08, 4.0D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.357376 2 N py 20 0.352244 1 La dxy
58 0.322937 2 N py 26 0.254094 1 La dxy
50 0.237841 2 N py 55 -0.141059 2 N pz
21 -0.139033 1 La dxz 59 -0.127466 2 N pz
27 -0.100293 1 La dxz 38 0.096030 1 La fxxy
Vector 8 Occ=1.000000D+00 E=-3.926553D-01
MO Center= 1.5D+00, -1.6D-10, -2.3D-11, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.411022 1 La dxz 55 0.329714 2 N pz
27 0.310259 1 La dxz 59 0.305570 2 N pz
51 0.223205 2 N pz 20 0.162234 1 La dxy
54 0.130140 2 N py 26 0.122462 1 La dxy
58 0.120611 2 N py 39 0.091925 1 La fxxz
Vector 9 Occ=1.000000D+00 E=-3.783569D-01
MO Center= 1.4D+00, 1.4D-08, -5.3D-09, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.368315 2 N px 19 -0.323704 1 La dxx
57 0.270035 2 N px 25 -0.263410 1 La dxx
49 0.250954 2 N px 56 0.208899 2 N s
22 0.174158 1 La dyy 3 0.168261 1 La s
24 0.165612 1 La dzz 60 0.147882 2 N s
Vector 10 Occ=0.000000D+00 E=-2.896049D-01
MO Center= -8.5D-02, -9.1D-09, 3.6D-09, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.568563 1 La dyz 29 0.485410 1 La dyz
5 -0.364697 1 La s 28 -0.344331 1 La dyy
22 -0.336573 1 La dyy 3 0.296343 1 La s
24 0.271851 1 La dzz 2 -0.222676 1 La s
30 0.175115 1 La dzz 35 0.159473 1 La dyz
Vector 11 Occ=0.000000D+00 E=-2.877622D-01
MO Center= -4.5D-02, -3.2D-09, 1.3D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.688982 1 La dyz 29 0.582364 1 La dyz
22 0.321967 1 La dyy 24 -0.321992 1 La dzz
28 0.272125 1 La dyy 30 -0.272190 1 La dzz
35 0.192136 1 La dyz 34 0.089775 1 La dyy
36 -0.089796 1 La dzz 41 -0.052460 1 La fxyz
Vector 12 Occ=0.000000D+00 E=-2.807007D-01
MO Center= -2.7D-01, -3.3D-09, 1.2D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.750128 1 La s 3 -0.527987 1 La s
2 0.404689 1 La s 23 0.302251 1 La dyz
30 0.279347 1 La dzz 29 0.245946 1 La dyz
24 0.224294 1 La dzz 13 -0.198511 1 La px
4 -0.181624 1 La s 1 -0.177695 1 La s
Vector 13 Occ=0.000000D+00 E=-2.371271D-01
MO Center= -2.5D-01, -7.3D-09, 2.9D-09, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.744372 1 La dxy 26 0.687830 1 La dxy
14 -0.410811 1 La py 32 0.401217 1 La dxy
11 0.301070 1 La py 21 -0.293808 1 La dxz
27 -0.271491 1 La dxz 58 -0.216716 2 N py
54 -0.181769 2 N py 15 0.162151 1 La pz
Vector 14 Occ=0.000000D+00 E=-2.242217D-01
MO Center= -2.6D-01, 2.0D-09, -6.1D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.670003 1 La dxz 27 0.633049 1 La dxz
15 -0.493627 1 La pz 33 0.433472 1 La dxz
12 0.360491 1 La pz 20 0.264454 1 La dxy
26 0.249869 1 La dxy 18 -0.221553 1 La pz
59 -0.221014 2 N pz 14 -0.194836 1 La py
Vector 15 Occ=0.000000D+00 E=-1.870910D-01
MO Center= -1.0D+00, 3.8D-09, -1.7D-09, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.678130 1 La s 60 -0.516645 2 N s
10 0.399772 1 La px 31 0.394300 1 La dxx
16 -0.375537 1 La px 61 0.237319 2 N px
57 0.229614 2 N px 30 -0.207805 1 La dzz
28 -0.198874 1 La dyy 6 0.190689 1 La s
Vector 16 Occ=0.000000D+00 E=-1.631163D-01
MO Center= 2.2D-01, 7.3D-09, -2.9D-09, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.931811 1 La py 17 0.863625 1 La py
11 -0.581686 1 La py 38 -0.431624 1 La fxxy
15 -0.367796 1 La pz 18 -0.340876 1 La pz
20 0.329094 1 La dxy 26 0.285337 1 La dxy
45 -0.264457 1 La fyzz 43 -0.259032 1 La fyyy
Vector 17 Occ=0.000000D+00 E=-1.538350D-01
MO Center= 3.0D-01, -3.6D-09, 1.2D-09, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.878424 1 La pz 15 0.805078 1 La pz
12 -0.509215 1 La pz 39 -0.423703 1 La fxxz
21 0.385877 1 La dxz 17 0.346719 1 La py
27 0.340735 1 La dxz 14 0.317762 1 La py
33 0.232116 1 La dxz 46 -0.215608 1 La fzzz
Vector 18 Occ=0.000000D+00 E=-1.010348D-01
MO Center= 1.8D+00, -1.9D-08, 7.4D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.818854 1 La s 16 1.431124 1 La px
60 -1.317063 2 N s 5 1.104351 1 La s
13 0.777679 1 La px 4 -0.601713 1 La s
36 -0.562478 1 La dzz 34 -0.527183 1 La dyy
28 -0.451699 1 La dyy 30 -0.438841 1 La dzz
Vector 19 Occ=0.000000D+00 E=-7.464993D-02
MO Center= -1.5D+00, -4.0D-09, 1.5D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.715600 1 La s 60 2.341577 2 N s
31 -2.178290 1 La dxx 16 -1.517757 1 La px
4 -1.258271 1 La s 36 -0.986685 1 La dzz
34 -0.976836 1 La dyy 25 -0.882150 1 La dxx
28 -0.720907 1 La dyy 30 -0.716366 1 La dzz
Vector 20 Occ=0.000000D+00 E=-3.925125D-02
MO Center= -3.5D-03, 2.3D-08, -9.0D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.044264 1 La dxy 33 -0.806879 1 La dxz
26 -0.736895 1 La dxy 20 -0.456121 1 La dxy
27 0.290856 1 La dxz 21 0.180033 1 La dxz
17 0.123411 1 La py 62 -0.089147 2 N py
38 -0.080071 1 La fxxy 58 -0.059222 2 N py
Vector 21 Occ=0.000000D+00 E=-3.480001D-02
MO Center= -5.3D-02, 1.2D-09, -4.1D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.108437 1 La dxz 32 0.832209 1 La dxy
27 -0.765425 1 La dxz 21 -0.457692 1 La dxz
26 -0.302117 1 La dxy 20 -0.180653 1 La dxy
18 0.157577 1 La pz 63 -0.148010 2 N pz
39 -0.089036 1 La fxxz 17 0.062196 1 La py
Vector 22 Occ=0.000000D+00 E=-3.297399D-02
MO Center= -2.8D-02, 1.4D-09, -5.8D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.517080 1 La dyz 34 0.697749 1 La dyy
36 -0.699377 1 La dzz 29 -0.590347 1 La dyz
23 -0.400974 1 La dyz 28 -0.272153 1 La dyy
30 0.271527 1 La dzz 22 -0.184593 1 La dyy
24 0.184664 1 La dzz
Vector 23 Occ=0.000000D+00 E=-3.294214D-02
MO Center= -2.5D-02, 1.5D-09, -5.7D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.395837 1 La dyz 34 -0.866625 1 La dyy
36 0.649115 1 La dzz 29 -0.543082 1 La dyz
23 -0.368691 1 La dyz 30 -0.336502 1 La dzz
28 0.253243 1 La dyy 22 0.204988 1 La dyy
24 -0.195359 1 La dzz 5 0.193242 1 La s
Vector 24 Occ=0.000000D+00 E=-4.172036D-03
MO Center= -8.4D-01, -1.0D-08, 4.1D-09, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.814700 2 N s 6 1.263161 1 La s
56 -1.212204 2 N s 36 -1.203827 1 La dzz
34 -1.165207 1 La dyy 61 -1.052725 2 N px
25 -0.897010 1 La dxx 4 -0.892143 1 La s
13 0.815668 1 La px 16 -0.607085 1 La px
Vector 25 Occ=0.000000D+00 E= 1.190540D-02
MO Center= 2.3D+00, -1.4D-08, 5.3D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.348710 1 La s 4 -3.590462 1 La s
6 3.293693 1 La s 60 -2.799118 2 N s
36 -2.515060 1 La dzz 34 -2.478910 1 La dyy
25 -2.136180 1 La dxx 61 1.963068 2 N px
31 -1.870388 1 La dxx 28 -1.550331 1 La dyy
Vector 26 Occ=0.000000D+00 E= 4.599060D-02
MO Center= 1.7D+00, -1.2D-07, 4.9D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -2.395156 2 N py 32 2.313935 1 La dxy
17 1.463971 1 La py 63 0.945384 2 N pz
33 -0.913325 1 La dxz 14 -0.605904 1 La py
18 -0.577839 1 La pz 58 0.458037 2 N py
11 0.315104 1 La py 26 -0.287433 1 La dxy
Vector 27 Occ=0.000000D+00 E= 5.241969D-02
MO Center= 1.2D+00, 1.3D-07, -5.4D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.690629 1 La s 6 5.687970 1 La s
4 -4.771428 1 La s 34 -3.539018 1 La dyy
36 -3.548180 1 La dzz 60 -2.849373 2 N s
31 -2.469389 1 La dxx 28 -2.356386 1 La dyy
30 -2.353148 1 La dzz 25 -2.106277 1 La dxx
Vector 28 Occ=0.000000D+00 E= 5.359415D-02
MO Center= 1.7D+00, -5.1D-11, 1.4D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 -2.402952 2 N pz 33 2.266562 1 La dxz
18 1.460765 1 La pz 62 -0.948461 2 N py
32 0.894627 1 La dxy 15 -0.671987 1 La pz
17 0.576574 1 La py 59 0.494436 2 N pz
12 0.342826 1 La pz 27 -0.289173 1 La dxz
Vector 29 Occ=0.000000D+00 E= 6.715723D-02
MO Center= 3.0D-02, 3.6D-08, -1.4D-08, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.752648 1 La py 11 -2.959458 1 La py
15 -2.665385 1 La pz 38 -2.337796 1 La fxxy
45 -2.167322 1 La fyzz 43 -2.152223 1 La fyyy
12 1.168148 1 La pz 39 0.922768 1 La fxxz
46 0.858946 1 La fzzz 44 0.827201 1 La fyyz
Vector 30 Occ=0.000000D+00 E= 7.033084D-02
MO Center= 1.3D-02, -2.0D-08, 8.8D-09, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.675926 2 N s 31 -5.291757 1 La dxx
5 4.675653 1 La s 4 -4.125793 1 La s
16 -3.428168 1 La px 6 3.334465 1 La s
56 -2.974552 2 N s 34 -2.352051 1 La dyy
36 -2.348885 1 La dzz 28 -2.059913 1 La dyy
Vector 31 Occ=0.000000D+00 E= 7.227998D-02
MO Center= 5.9D-02, 7.0D-10, -9.2D-10, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.786603 1 La pz 12 -2.973436 1 La pz
14 2.678775 1 La py 39 -2.354394 1 La fxxz
46 -2.174885 1 La fzzz 44 -2.158825 1 La fyyz
11 -1.173661 1 La py 38 -0.929315 1 La fxxy
45 -0.882329 1 La fyzz 43 -0.848390 1 La fyyy
Vector 32 Occ=0.000000D+00 E= 2.373473D-01
MO Center= 1.4D-01, 5.2D-10, -2.3D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 4.112052 1 La px 5 3.057324 1 La s
60 -2.562438 2 N s 41 -2.436863 1 La fxyz
42 -2.385239 1 La fxzz 10 -1.629563 1 La px
37 -1.374812 1 La fxxx 61 0.965178 2 N px
16 0.612295 1 La px 4 -0.570902 1 La s
Vector 33 Occ=0.000000D+00 E= 2.380915D-01
MO Center= 5.6D-02, 1.2D-09, -4.9D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.753566 1 La fxyz 40 1.287846 1 La fxyy
42 -1.288613 1 La fxzz 74 0.135129 2 N dyz
73 0.063208 2 N dyy 75 -0.063229 2 N dzz
Vector 34 Occ=0.000000D+00 E= 2.413309D-01
MO Center= -2.9D-02, -7.8D-10, 3.4D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.160950 1 La fyzz 44 -0.975359 1 La fyyz
43 -0.751295 1 La fyyy 46 0.256058 1 La fzzz
15 0.130458 1 La pz 14 0.058190 1 La py
12 -0.052855 1 La pz 39 -0.034990 1 La fxxz
Vector 35 Occ=0.000000D+00 E= 2.413316D-01
MO Center= -2.9D-02, -3.8D-10, 1.2D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.207129 1 La fyyz 45 0.871601 1 La fyzz
46 -0.705088 1 La fzzz 43 -0.359797 1 La fyyy
14 0.126234 1 La py 15 -0.056105 1 La pz
11 -0.051052 1 La py 38 -0.026604 1 La fxxy
Vector 36 Occ=0.000000D+00 E= 2.473463D-01
MO Center= 7.0D-01, 1.7D-10, -2.8D-11, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 12.179604 1 La px 5 11.279139 1 La s
60 -6.970811 2 N s 10 -4.822857 1 La px
37 -4.087544 1 La fxxx 40 -3.702409 1 La fxyy
4 -2.946966 1 La s 42 -2.812338 1 La fxzz
61 2.664624 2 N px 16 1.625758 1 La px
Vector 37 Occ=0.000000D+00 E= 2.999188D-01
MO Center= -4.2D-02, -1.0D-09, 4.2D-10, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.709672 1 La s 4 -16.284031 1 La s
25 -9.258015 1 La dxx 28 -8.525502 1 La dyy
30 -8.531861 1 La dzz 34 -6.848285 1 La dyy
36 -6.840183 1 La dzz 31 -6.684802 1 La dxx
6 6.028705 1 La s 3 2.708601 1 La s
Vector 38 Occ=0.000000D+00 E= 3.037375D-01
MO Center= 5.4D-02, 9.1D-10, -3.6D-10, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.140740 1 La fxxy 39 -0.844971 1 La fxxz
32 0.813743 1 La dxy 45 -0.737488 1 La fyzz
43 -0.724048 1 La fyyy 14 0.556479 1 La py
26 -0.392185 1 La dxy 62 -0.393165 2 N py
20 0.321667 1 La dxy 33 -0.321194 1 La dxz
Vector 39 Occ=0.000000D+00 E= 3.176008D-01
MO Center= 4.7D-02, 5.4D-11, 1.3D-12, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.124959 1 La fxxz 38 0.838745 1 La fxxy
33 0.809776 1 La dxz 46 -0.750963 1 La fzzz
44 -0.741311 1 La fyyz 15 0.604518 1 La pz
27 -0.436489 1 La dxz 21 0.389557 1 La dxz
63 -0.363488 2 N pz 32 0.319627 1 La dxy
Vector 40 Occ=0.000000D+00 E= 4.199113D-01
MO Center= -3.8D-01, 8.3D-10, -3.6D-10, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.306417 1 La s 31 -2.386164 1 La dxx
28 -2.159809 1 La dyy 30 -1.879596 1 La dzz
4 -1.571473 1 La s 56 -1.422569 2 N s
25 1.408620 1 La dxx 19 -1.180179 1 La dxx
60 1.155410 2 N s 57 0.781378 2 N px
Vector 41 Occ=0.000000D+00 E= 4.296238D-01
MO Center= -2.1D-02, 1.5D-09, -5.9D-10, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.287396 1 La dyz 23 -1.665195 1 La dyz
35 -1.087712 1 La dyz 28 1.043231 1 La dyy
30 -1.037962 1 La dzz 22 -0.758524 1 La dyy
24 0.756563 1 La dzz 34 -0.494744 1 La dyy
36 0.494906 1 La dzz 74 0.051613 2 N dyz
Vector 42 Occ=0.000000D+00 E= 4.298632D-01
MO Center= -2.6D-02, 1.6D-09, -6.2D-10, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.064471 1 La dyz 23 -1.502999 1 La dyz
30 1.317744 1 La dzz 35 -0.981737 1 La dyz
28 -0.952275 1 La dyy 24 -0.895068 1 La dzz
22 0.757584 1 La dyy 34 0.543822 1 La dyy
36 -0.535653 1 La dzz 5 -0.296275 1 La s
Vector 43 Occ=0.000000D+00 E= 4.490438D-01
MO Center= 5.2D-02, -9.2D-10, 3.6D-10, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.984592 1 La dxy 20 -2.067665 1 La dxy
32 -1.470830 1 La dxy 27 -1.178034 1 La dxz
21 0.816118 1 La dxz 33 0.580544 1 La dxz
38 0.378953 1 La fxxy 14 0.298824 1 La py
43 -0.206863 1 La fyyy 45 -0.203935 1 La fyzz
Vector 44 Occ=0.000000D+00 E= 4.591119D-01
MO Center= 5.5D-02, -9.2D-10, 3.9D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.007353 1 La dxz 21 -2.067104 1 La dxz
33 -1.476177 1 La dxz 26 1.187018 1 La dxy
20 -0.815897 1 La dxy 32 -0.582655 1 La dxy
39 0.448402 1 La fxxz 15 0.354890 1 La pz
44 -0.243225 1 La fyyz 46 -0.239710 1 La fzzz
Vector 45 Occ=0.000000D+00 E= 5.449011D-01
MO Center= 1.5D+00, -1.2D-08, 4.9D-09, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 8.132468 2 N s 60 -7.885442 2 N s
13 4.875866 1 La px 52 -3.310555 2 N s
4 2.397729 1 La s 16 2.279364 1 La px
40 -2.223376 1 La fxyy 42 -2.197297 1 La fxzz
31 2.087856 1 La dxx 10 -2.048128 1 La px
Vector 46 Occ=0.000000D+00 E= 6.338172D-01
MO Center= 1.5D+00, 1.3D-08, -5.2D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -10.962714 2 N s 13 10.597775 1 La px
25 4.520263 1 La dxx 57 4.496519 2 N px
42 -4.127509 1 La fxzz 40 -4.073389 1 La fxyy
10 -3.532382 1 La px 52 2.637105 2 N s
4 2.365836 1 La s 60 2.100175 2 N s
Vector 47 Occ=0.000000D+00 E= 6.529945D-01
MO Center= 2.1D+00, -2.8D-08, 1.1D-08, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.901489 2 N py 62 -1.483280 2 N py
26 -1.235737 1 La dxy 32 1.156897 1 La dxy
54 -0.779481 2 N py 59 -0.750532 2 N pz
38 -0.701904 1 La fxxy 63 0.585461 2 N pz
17 0.568668 1 La py 27 0.487754 1 La dxz
Vector 48 Occ=0.000000D+00 E= 6.789506D-01
MO Center= 2.2D+00, -2.8D-09, 1.2D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.887272 2 N pz 63 -1.454768 2 N pz
27 -1.162137 1 La dxz 33 1.109194 1 La dxz
55 -0.793735 2 N pz 58 0.744920 2 N py
39 -0.718635 1 La fxxz 62 -0.574208 2 N py
18 0.551589 1 La pz 26 -0.458704 1 La dxy
Vector 49 Occ=0.000000D+00 E= 6.888721D-01
MO Center= 1.4D+00, 2.4D-08, -9.6D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 11.358116 1 La px 56 -6.072578 2 N s
40 -5.433938 1 La fxyy 42 -5.423540 1 La fxzz
10 -4.246858 1 La px 25 3.852751 1 La dxx
5 -2.664601 1 La s 37 -2.562681 1 La fxxx
52 1.243748 2 N s 60 1.162666 2 N s
Vector 50 Occ=0.000000D+00 E= 7.754540D-01
MO Center= 1.6D-03, 1.5D-09, -5.8D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.430209 1 La py 43 -5.945996 1 La fyyy
45 -5.950783 1 La fyzz 38 -5.588435 1 La fxxy
15 -4.906236 1 La pz 11 -4.385979 1 La py
44 2.339880 1 La fyyz 46 2.349870 1 La fzzz
39 2.205770 1 La fxxz 12 1.731157 1 La pz
Vector 51 Occ=0.000000D+00 E= 7.834040D-01
MO Center= -2.1D-04, 4.9D-10, -1.5D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 12.412509 1 La pz 44 -5.935525 1 La fyyz
46 -5.940240 1 La fzzz 39 -5.603014 1 La fxxz
14 4.899250 1 La py 12 -4.377719 1 La pz
43 -2.341655 1 La fyyy 45 -2.351686 1 La fyzz
38 -2.211525 1 La fxxy 11 -1.727897 1 La py
Vector 52 Occ=0.000000D+00 E= 8.544644D-01
MO Center= 1.9D+00, 4.5D-09, -1.8D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.285055 2 N dyz 41 -0.849995 1 La fxyz
73 0.600562 2 N dyy 75 -0.600608 2 N dzz
40 -0.397178 1 La fxyy 42 0.397335 1 La fxzz
29 -0.294894 1 La dyz 28 -0.137847 1 La dyy
30 0.137805 1 La dzz 23 0.125841 1 La dyz
Vector 53 Occ=0.000000D+00 E= 8.552136D-01
MO Center= 1.9D+00, 3.8D-09, -1.5D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.198800 2 N dyz 13 -1.024691 1 La px
40 0.819910 1 La fxyy 41 -0.791577 1 La fxyz
73 -0.757162 2 N dyy 56 0.695381 2 N s
75 0.525359 2 N dzz 5 0.404427 1 La s
10 0.336739 1 La px 25 -0.332369 1 La dxx
Vector 54 Occ=0.000000D+00 E= 9.713385D-01
MO Center= -9.0D-02, 6.4D-10, -2.4D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 20.889306 1 La px 5 10.904248 1 La s
37 -8.889784 1 La fxxx 40 -8.803419 1 La fxyy
42 -8.835838 1 La fxzz 10 -7.560262 1 La px
60 -5.475428 2 N s 28 -2.096849 1 La dyy
30 -2.104928 1 La dzz 61 1.693114 2 N px
Vector 55 Occ=0.000000D+00 E= 1.018986D+00
MO Center= 2.4D-01, 5.3D-11, -4.3D-11, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 23.996213 1 La s 25 -7.954624 1 La dxx
28 -7.344627 1 La dyy 30 -7.345794 1 La dzz
3 -6.624556 1 La s 13 -4.523000 1 La px
31 -4.100603 1 La dxx 34 -3.897954 1 La dyy
36 -3.895841 1 La dzz 6 2.824289 1 La s
Vector 56 Occ=0.000000D+00 E= 1.114940D+00
MO Center= 1.6D+00, 3.8D-10, -1.5D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.203588 1 La fxxy 71 1.992982 2 N dxy
26 1.178696 1 La dxy 39 -0.869771 1 La fxxz
58 -0.850636 2 N py 72 -0.786644 2 N dxz
14 -0.510262 1 La py 27 -0.465239 1 La dxz
59 0.335752 2 N pz 32 -0.309998 1 La dxy
Vector 57 Occ=0.000000D+00 E= 1.142941D+00
MO Center= 1.6D+00, -1.3D-09, 5.0D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.145206 1 La fxxz 72 1.996745 2 N dxz
27 1.165887 1 La dxz 59 -0.853573 2 N pz
38 0.846728 1 La fxxy 71 0.788129 2 N dxy
26 0.460184 1 La dxy 15 -0.432655 1 La pz
58 -0.336911 2 N py 33 -0.307994 1 La dxz
Vector 58 Occ=0.000000D+00 E= 1.597734D+00
MO Center= 1.5D+00, -6.3D-10, 2.5D-10, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 9.507186 2 N s 4 -7.129405 1 La s
3 4.611324 1 La s 57 -4.270975 2 N px
52 -2.519160 2 N s 13 -2.388851 1 La px
37 -2.283386 1 La fxxx 25 -2.176065 1 La dxx
75 -1.970082 2 N dzz 73 -1.951453 2 N dyy
Vector 59 Occ=0.000000D+00 E= 1.927299D+00
MO Center= 2.0D+00, -6.3D-10, 2.5D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 11.283465 2 N s 60 -4.619362 2 N s
73 -3.263567 2 N dyy 75 -3.271074 2 N dzz
70 -3.127630 2 N dxx 52 -2.502149 2 N s
16 1.229419 1 La px 5 0.960027 1 La s
31 0.944372 1 La dxx 4 0.885333 1 La s
Vector 60 Occ=0.000000D+00 E= 3.539231D+00
MO Center= 2.0D+00, 7.3D-10, -2.9D-10, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.507629 2 N py 50 -1.207349 2 N py
58 -1.019427 2 N py 55 -0.595072 2 N pz
62 0.558293 2 N py 51 0.476549 2 N pz
59 0.402375 2 N pz 14 0.348286 1 La py
32 -0.343369 1 La dxy 26 0.331114 1 La dxy
Vector 61 Occ=0.000000D+00 E= 3.581182D+00
MO Center= 2.0D+00, 2.7D-11, -1.2D-11, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.505837 2 N pz 51 -1.207742 2 N pz
59 -1.013178 2 N pz 54 0.594364 2 N py
63 0.554154 2 N pz 50 -0.476705 2 N py
58 -0.399909 2 N py 15 0.346188 1 La pz
33 -0.340438 1 La dxz 27 0.327671 1 La dxz
Vector 62 Occ=0.000000D+00 E= 3.678735D+00
MO Center= 1.9D+00, -1.7D-10, 6.4D-11, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.653237 1 La px 53 -1.723372 2 N px
4 1.694995 1 La s 37 -1.310329 1 La fxxx
49 1.311490 2 N px 57 1.045368 2 N px
10 -0.848863 1 La px 40 -0.799953 1 La fxyy
42 -0.800595 1 La fxzz 60 -0.738289 2 N s
Vector 63 Occ=0.000000D+00 E= 4.314122D+00
MO Center= -1.3D-02, 2.6D-11, -8.2D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 38.786821 1 La s 3 -21.420778 1 La s
5 12.768604 1 La s 22 -10.553882 1 La dyy
24 -10.554762 1 La dzz 19 -10.405920 1 La dxx
2 -4.931724 1 La s 28 -4.527627 1 La dyy
30 -4.526130 1 La dzz 25 -4.174611 1 La dxx
Vector 64 Occ=0.000000D+00 E= 4.472786D+00
MO Center= 2.0D+00, 5.7D-10, -2.2D-10, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.333672 2 N dyz 67 -0.745578 2 N dyy
69 0.680383 2 N dzz 74 -0.644760 2 N dyz
73 0.385167 2 N dyy 4 -0.359087 1 La s
75 -0.304211 2 N dzz 5 -0.235770 1 La s
3 0.216392 1 La s 41 0.186744 1 La fxyz
Vector 65 Occ=0.000000D+00 E= 4.473573D+00
MO Center= 2.0D+00, 5.6D-10, -2.2D-10, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.427808 2 N dyz 74 -0.690184 2 N dyz
67 0.667702 2 N dyy 69 -0.667696 2 N dzz
73 -0.322761 2 N dyy 75 0.322753 2 N dzz
41 0.199937 1 La fxyz 40 0.093502 1 La fxyy
42 -0.093495 1 La fxzz 29 0.066208 1 La dyz
Vector 66 Occ=0.000000D+00 E= 4.624799D+00
MO Center= 2.0D+00, 1.0D-10, -4.1D-11, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.859337 2 N dxy 71 -1.177543 2 N dxy
66 -0.733894 2 N dxz 38 -0.469340 1 La fxxy
72 0.464785 2 N dxz 26 -0.428392 1 La dxy
14 -0.315914 1 La py 58 0.294158 2 N py
39 0.185252 1 La fxxz 27 0.169089 1 La dxz
Vector 67 Occ=0.000000D+00 E= 4.665501D+00
MO Center= 2.0D+00, -3.8D-10, 1.5D-10, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.859421 2 N dxz 72 -1.173866 2 N dxz
65 0.733927 2 N dxy 39 -0.466510 1 La fxxz
71 -0.463333 2 N dxy 27 -0.426258 1 La dxz
15 -0.314870 1 La pz 59 0.293675 2 N pz
38 -0.184135 1 La fxxy 26 -0.168247 1 La dxy
Vector 68 Occ=0.000000D+00 E= 4.930640D+00
MO Center= 2.0D+00, -2.8D-10, 1.1D-10, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 4.328011 2 N s 13 -2.315224 1 La px
5 1.996117 1 La s 57 -1.932574 2 N px
25 -1.876553 1 La dxx 64 -1.202889 2 N dxx
75 -1.156488 2 N dzz 52 -1.145256 2 N s
73 -1.123626 2 N dyy 19 -0.800743 1 La dxx
Vector 69 Occ=0.000000D+00 E= 1.238399D+01
MO Center= 2.0D+00, -2.2D-11, -1.9D-11, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 7.026875 2 N s 56 5.761976 2 N s
64 -3.201516 2 N dxx 67 -3.197994 2 N dyy
69 -3.199656 2 N dzz 70 -2.431726 2 N dxx
73 -2.439002 2 N dyy 75 -2.438198 2 N dzz
60 -1.988819 2 N s 48 -1.847625 2 N s
Vector 70 Occ=0.000000D+00 E= 1.325527D+01
MO Center= -2.9D-02, 2.1D-11, -8.1D-12, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.560820 1 La py 38 -2.856636 1 La fxxy
43 -2.853041 1 La fyyy 45 -2.853028 1 La fyzz
8 -2.609216 1 La py 15 -1.800186 1 La pz
11 1.692912 1 La py 39 1.127533 1 La fxxz
44 1.126134 1 La fyyz 46 1.126106 1 La fzzz
Vector 71 Occ=0.000000D+00 E= 1.325873D+01
MO Center= -2.9D-02, 7.0D-12, 1.8D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 4.559673 1 La pz 39 -2.856022 1 La fxxz
44 -2.852490 1 La fyyz 46 -2.852477 1 La fzzz
9 -2.609266 1 La pz 14 1.799733 1 La py
12 1.693284 1 La pz 38 -1.127291 1 La fxxy
43 -1.125899 1 La fyyy 45 -1.125873 1 La fyzz
Vector 72 Occ=0.000000D+00 E= 1.340304D+01
MO Center= -2.2D-02, -6.5D-12, 8.8D-12, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 6.803872 1 La px 40 -3.775958 1 La fxyy
42 -3.775916 1 La fxzz 37 -3.659469 1 La fxxx
7 -2.809290 1 La px 5 1.152607 1 La s
10 1.147566 1 La px 60 -1.007087 2 N s
61 0.356852 2 N px 52 -0.308962 2 N s
Vector 73 Occ=0.000000D+00 E= 1.728173D+01
MO Center= -3.0D-02, 1.2D-12, 5.6D-13, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 32.684462 1 La s 3 -14.554015 1 La s
2 -11.000887 1 La s 19 -9.110499 1 La dxx
22 -9.142166 1 La dyy 24 -9.142198 1 La dzz
1 6.827810 1 La s 5 6.262629 1 La s
28 -2.326457 1 La dyy 30 -2.326427 1 La dzz
Vector 74 Occ=0.000000D+00 E= 3.543587D+01
MO Center= -2.9D-02, 1.7D-14, -4.7D-15, r^2= 8.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 15.035780 1 La s 2 -6.705435 1 La s
3 -6.380047 1 La s 1 5.620076 1 La s
19 -4.217032 1 La dxx 22 -4.228886 1 La dyy
24 -4.228891 1 La dzz 5 2.583422 1 La s
28 -0.972654 1 La dyy 30 -0.972650 1 La dzz
Vector 75 Occ=0.000000D+00 E= 4.887720D+01
MO Center= 2.0D+00, 7.1D-13, 3.6D-13, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.282332 2 N s 52 5.220130 2 N s
48 -4.331455 2 N s 47 2.611445 2 N s
70 -2.483941 2 N dxx 64 -2.465346 2 N dxx
67 -2.469035 2 N dyy 69 -2.468994 2 N dzz
73 -2.471338 2 N dyy 75 -2.471316 2 N dzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.413719D+01
MO Center= 2.0D+00, -3.6D-12, 1.3D-12, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.559759 2 N s 48 0.456988 2 N s
56 0.042840 2 N s 52 0.025098 2 N s
Vector 2 Occ=1.000000D+00 E=-1.640872D+00
MO Center= -2.4D-02, -9.5D-12, 6.0D-12, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.050094 1 La s 3 -0.982968 1 La s
1 -0.482503 1 La s 4 -0.346949 1 La s
Vector 3 Occ=1.000000D+00 E=-1.027466D+00
MO Center= 2.1D-01, -1.2D-09, 4.8D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.481706 1 La px 7 0.315339 1 La px
52 0.169327 2 N s 13 0.085910 1 La px
56 0.080622 2 N s 53 -0.059474 2 N px
48 -0.058398 2 N s 42 0.040241 1 La fxzz
47 -0.039031 2 N s 4 -0.038521 1 La s
Vector 4 Occ=1.000000D+00 E=-1.018728D+00
MO Center= -3.3D-02, 1.1D-09, -4.3D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.471835 1 La py 8 0.323408 1 La py
12 -0.186235 1 La pz 14 0.169447 1 La py
9 -0.127651 1 La pz 15 -0.066883 1 La pz
Vector 5 Occ=1.000000D+00 E=-1.013374D+00
MO Center= -3.5D-02, -6.7D-11, 2.8D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.470839 1 La pz 9 0.322954 1 La pz
11 0.185844 1 La py 15 0.170878 1 La pz
8 0.127472 1 La py 14 0.067445 1 La py
Vector 6 Occ=1.000000D+00 E=-7.113926D-01
MO Center= 1.6D+00, -4.3D-10, 1.6D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.559616 2 N s 56 0.322333 2 N s
10 -0.226812 1 La px 3 -0.199308 1 La s
48 -0.182372 2 N s 2 0.158416 1 La s
7 -0.144929 1 La px 47 -0.120691 2 N s
19 0.114067 1 La dxx 13 -0.105191 1 La px
Vector 7 Occ=1.000000D+00 E=-3.775358D-01
MO Center= 1.4D+00, -3.8D-11, -1.3D-10, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.453007 1 La dxz 27 0.347183 1 La dxz
55 0.312092 2 N pz 59 0.291435 2 N pz
51 0.212505 2 N pz 20 0.178805 1 La dxy
26 0.137036 1 La dxy 54 0.123185 2 N py
58 0.115032 2 N py 39 0.090587 1 La fxxz
Vector 8 Occ=1.000000D+00 E=-3.636277D-01
MO Center= 1.4D+00, 2.3D-08, -8.9D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -0.352957 2 N px 19 0.343897 1 La dxx
25 0.266266 1 La dxx 57 -0.255411 2 N px
49 -0.241489 2 N px 56 -0.229217 2 N s
22 -0.190398 1 La dyy 24 -0.169439 1 La dzz
60 -0.154903 2 N s 3 -0.142686 1 La s
Vector 9 Occ=0.000000D+00 E=-3.597926D-01
MO Center= 1.3D+00, -2.4D-08, 9.6D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.505449 1 La dxy 26 0.385903 1 La dxy
54 0.290570 2 N py 58 0.274602 2 N py
21 -0.199505 1 La dxz 50 0.196744 2 N py
27 -0.152319 1 La dxz 55 -0.114690 2 N pz
59 -0.108387 2 N pz 32 0.090630 1 La dxy
Vector 10 Occ=0.000000D+00 E=-2.866973D-01
MO Center= -6.1D-02, -3.7D-09, 1.5D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.618010 1 La dyz 29 0.524423 1 La dyz
22 -0.347256 1 La dyy 28 -0.332335 1 La dyy
24 0.316786 1 La dzz 30 0.231142 1 La dzz
5 -0.216322 1 La s 3 0.171682 1 La s
35 0.171352 1 La dyz 2 -0.133410 1 La s
Vector 11 Occ=0.000000D+00 E=-2.864898D-01
MO Center= -4.8D-02, -2.7D-09, 1.1D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.690062 1 La dyz 29 0.583015 1 La dyz
22 0.321195 1 La dyy 24 -0.321271 1 La dzz
28 0.271271 1 La dyy 30 -0.271527 1 La dzz
35 0.193892 1 La dyz 34 0.090221 1 La dyy
36 -0.090302 1 La dzz 41 -0.056146 1 La fxyz
Vector 12 Occ=0.000000D+00 E=-2.807807D-01
MO Center= -3.3D-01, -3.1D-09, 1.2D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.820254 1 La s 3 -0.584562 1 La s
2 0.443806 1 La s 13 -0.236256 1 La px
30 0.234768 1 La dzz 1 -0.194792 1 La s
60 -0.194078 2 N s 4 -0.184902 1 La s
23 0.174669 1 La dyz 24 0.154506 1 La dzz
Vector 13 Occ=0.000000D+00 E=-2.214610D-01
MO Center= -2.4D-01, 3.2D-09, -1.0D-09, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.629527 1 La dxz 27 0.597657 1 La dxz
15 -0.534067 1 La pz 33 0.435241 1 La dxz
12 0.388915 1 La pz 18 -0.254866 1 La pz
20 0.248480 1 La dxy 26 0.235900 1 La dxy
59 -0.225185 2 N pz 14 -0.210801 1 La py
Vector 14 Occ=0.000000D+00 E=-2.152466D-01
MO Center= -2.0D-01, 2.2D-08, -8.8D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.610893 1 La py 20 -0.583585 1 La dxy
26 -0.552339 1 La dxy 11 -0.434570 1 La py
32 -0.409586 1 La dxy 17 0.303331 1 La py
15 -0.241125 1 La pz 21 0.230346 1 La dxz
58 0.229050 2 N py 43 -0.219422 1 La fyyy
Vector 15 Occ=0.000000D+00 E=-1.839373D-01
MO Center= -9.6D-01, -7.3D-10, 1.2D-10, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.637053 1 La s 60 -0.507196 2 N s
31 0.414635 1 La dxx 16 -0.374545 1 La px
10 0.370983 1 La px 57 0.236420 2 N px
61 0.234793 2 N px 6 0.204763 1 La s
30 -0.201506 1 La dzz 36 -0.197943 1 La dzz
Vector 16 Occ=0.000000D+00 E=-1.522856D-01
MO Center= 3.4D-01, -1.6D-09, 6.7D-10, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.882717 1 La pz 15 0.763383 1 La pz
12 -0.481541 1 La pz 39 -0.431541 1 La fxxz
21 0.408815 1 La dxz 27 0.364649 1 La dxz
17 0.348440 1 La py 14 0.301332 1 La py
33 0.259644 1 La dxz 63 -0.237368 2 N pz
Vector 17 Occ=0.000000D+00 E=-1.493974D-01
MO Center= 4.1D-01, -2.6D-09, 1.0D-09, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.876597 1 La py 14 0.790603 1 La py
11 -0.481079 1 La py 38 -0.473670 1 La fxxy
20 0.434189 1 La dxy 26 0.386583 1 La dxy
18 -0.346022 1 La pz 32 0.321433 1 La dxy
15 -0.312080 1 La pz 62 -0.292084 2 N py
Vector 18 Occ=0.000000D+00 E=-9.554418D-02
MO Center= 1.8D+00, 6.8D-09, -2.7D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.223990 1 La s 16 1.369927 1 La px
60 -1.317523 2 N s 5 1.228140 1 La s
13 0.782128 1 La px 4 -0.741526 1 La s
34 -0.660601 1 La dyy 36 -0.651068 1 La dzz
30 -0.525439 1 La dzz 28 -0.517135 1 La dyy
Vector 19 Occ=0.000000D+00 E=-7.389127D-02
MO Center= -1.5D+00, 2.7D-09, -9.6D-10, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.474131 1 La s 60 2.667628 2 N s
31 -2.216805 1 La dxx 16 -1.740620 1 La px
4 -1.153642 1 La s 34 -0.898736 1 La dyy
36 -0.893643 1 La dzz 5 -0.869805 1 La s
25 -0.846841 1 La dxx 13 -0.776158 1 La px
Vector 20 Occ=0.000000D+00 E=-3.485593D-02
MO Center= -8.7D-02, 1.7D-08, -6.8D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.147980 1 La dxz 32 0.847804 1 La dxy
27 -0.769303 1 La dxz 21 -0.457254 1 La dxz
26 -0.303643 1 La dxy 63 -0.187719 2 N pz
18 0.179667 1 La pz 20 -0.180478 1 La dxy
39 -0.104880 1 La fxxz 15 0.088661 1 La pz
Vector 21 Occ=0.000000D+00 E=-3.268065D-02
MO Center= -2.8D-02, -1.5D-08, 5.9D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.507019 1 La dyz 34 0.705049 1 La dyy
36 -0.705013 1 La dzz 29 -0.588702 1 La dyz
23 -0.396886 1 La dyz 28 -0.275421 1 La dyy
30 0.275414 1 La dzz 22 -0.185672 1 La dyy
24 0.185666 1 La dzz
Vector 22 Occ=0.000000D+00 E=-3.201006D-02
MO Center= -2.9D-02, 8.0D-08, -3.2D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.408931 1 La dyz 36 0.755988 1 La dzz
34 -0.749835 1 La dyy 29 -0.549470 1 La dyz
23 -0.370884 1 La dyz 28 0.317622 1 La dyy
30 -0.269644 1 La dzz 22 0.204032 1 La dyy
24 -0.192344 1 La dzz 5 -0.119597 1 La s
Vector 23 Occ=0.000000D+00 E=-3.087714D-02
MO Center= -1.2D-01, -9.6D-08, 3.8D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.165477 1 La dxy 33 -0.854714 1 La dxz
26 -0.758176 1 La dxy 20 -0.458210 1 La dxy
27 0.299253 1 La dxz 62 -0.207220 2 N py
17 0.185219 1 La py 21 0.180855 1 La dxz
38 -0.119189 1 La fxxy 14 0.112625 1 La py
Vector 24 Occ=0.000000D+00 E=-2.671595D-03
MO Center= -8.0D-01, 9.9D-09, -3.9D-09, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.544648 1 La s 60 1.405432 2 N s
36 -1.392580 1 La dzz 34 -1.337581 1 La dyy
56 -1.133825 2 N s 4 -1.084180 1 La s
25 -1.024559 1 La dxx 61 -0.951071 2 N px
13 0.868675 1 La px 10 -0.574435 1 La px
Vector 25 Occ=0.000000D+00 E= 1.472764D-02
MO Center= 2.2D+00, 2.1D-09, -7.9D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.792026 1 La s 4 -3.842442 1 La s
6 3.488819 1 La s 60 -2.635204 2 N s
34 -2.611792 1 La dyy 36 -2.600006 1 La dzz
25 -2.203318 1 La dxx 31 -2.191180 1 La dxx
61 1.977628 2 N px 28 -1.682502 1 La dyy
Vector 26 Occ=0.000000D+00 E= 5.463802D-02
MO Center= 1.2D+00, 9.5D-08, -3.7D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.704809 1 La s 6 5.753653 1 La s
4 -4.904609 1 La s 34 -3.583087 1 La dyy
36 -3.575980 1 La dzz 31 -2.736552 1 La dxx
28 -2.432072 1 La dyy 30 -2.434125 1 La dzz
60 -2.358399 2 N s 25 -2.125067 1 La dxx
Vector 27 Occ=0.000000D+00 E= 5.567771D-02
MO Center= 1.7D+00, -5.4D-10, -2.5D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 -2.384122 2 N pz 33 2.211619 1 La dxz
18 1.480956 1 La pz 15 -0.944217 1 La pz
62 -0.940994 2 N py 32 0.872912 1 La dxy
17 0.584509 1 La py 59 0.512844 2 N pz
12 0.462223 1 La pz 14 -0.372590 1 La py
Vector 28 Occ=0.000000D+00 E= 5.976985D-02
MO Center= 1.5D+00, -9.5D-08, 3.8D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -2.301817 2 N py 32 2.106849 1 La dxy
14 -1.733121 1 La py 17 1.544433 1 La py
63 0.908487 2 N pz 33 -0.831532 1 La dxz
11 0.808297 1 La py 15 0.684187 1 La pz
18 -0.609584 1 La pz 43 0.570903 1 La fyyy
Vector 29 Occ=0.000000D+00 E= 7.051663D-02
MO Center= 3.0D-01, 3.5D-08, -1.4D-08, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.550597 1 La py 11 -2.861798 1 La py
15 -2.588825 1 La pz 38 -2.312124 1 La fxxy
45 -2.089762 1 La fyzz 43 -2.078687 1 La fyyy
12 1.130998 1 La pz 39 0.913749 1 La fxxz
32 0.884316 1 La dxy 62 -0.868846 2 N py
Vector 30 Occ=0.000000D+00 E= 7.161009D-02
MO Center= 1.2D-01, -9.2D-10, 6.1D-10, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.754908 1 La pz 12 -2.957697 1 La pz
14 2.669415 1 La py 39 -2.352219 1 La fxxz
46 -2.161442 1 La fzzz 44 -2.150652 1 La fyyz
11 -1.168825 1 La py 38 -0.929566 1 La fxxy
45 -0.870223 1 La fyzz 43 -0.847381 1 La fyyy
Vector 31 Occ=0.000000D+00 E= 7.489884D-02
MO Center= 1.5D-01, -5.0D-08, 2.0D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.995783 2 N s 31 -5.057334 1 La dxx
5 3.817140 1 La s 4 -3.760605 1 La s
16 -3.533399 1 La px 56 -3.217026 2 N s
6 2.923970 1 La s 34 -2.104274 1 La dyy
36 -2.094703 1 La dzz 28 -1.879421 1 La dyy
Vector 32 Occ=0.000000D+00 E= 2.415664D-01
MO Center= -2.8D-02, 9.7D-10, -3.8D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.164258 1 La fyyz 45 0.957294 1 La fyzz
46 -0.690376 1 La fzzz 43 -0.398339 1 La fyyy
14 0.112152 1 La py 11 -0.046270 1 La py
15 -0.043924 1 La pz 38 0.040413 1 La fxxy
32 0.031881 1 La dxy
Vector 33 Occ=0.000000D+00 E= 2.415974D-01
MO Center= -2.8D-02, 9.2D-10, -3.7D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.118559 1 La fyzz 44 -1.073188 1 La fyyz
43 -0.736070 1 La fyyy 46 0.282452 1 La fzzz
15 0.103540 1 La pz 39 0.044686 1 La fxxz
12 -0.042755 1 La pz 14 0.041113 1 La py
33 0.031474 1 La dxz
Vector 34 Occ=0.000000D+00 E= 2.466063D-01
MO Center= 4.3D-02, -1.3D-09, 5.0D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.768164 1 La fxyz 40 1.291345 1 La fxyy
42 -1.292489 1 La fxzz 74 0.117278 2 N dyz
73 0.054717 2 N dyy 75 -0.054757 2 N dzz
23 0.036537 1 La dyz
Vector 35 Occ=0.000000D+00 E= 2.469855D-01
MO Center= 8.9D-02, -1.3D-09, 4.9D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.616599 1 La s 13 3.226785 1 La px
41 2.499557 1 La fxyz 40 -2.205498 1 La fxyy
60 -1.958622 2 N s 10 -1.279544 1 La px
37 -1.077065 1 La fxxx 4 -1.057544 1 La s
61 0.738386 2 N px 30 -0.553239 1 La dzz
Vector 36 Occ=0.000000D+00 E= 2.508222D-01
MO Center= 6.9D-01, -8.6D-10, 3.6D-10, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 12.712076 1 La s 13 12.290792 1 La px
60 -7.137271 2 N s 10 -4.870630 1 La px
37 -4.141454 1 La fxxx 42 -3.631149 1 La fxzz
4 -3.565789 1 La s 40 -2.925510 1 La fxyy
61 2.711823 2 N px 28 -1.827678 1 La dyy
Vector 37 Occ=0.000000D+00 E= 3.018840D-01
MO Center= 3.1D-03, 1.3D-09, -4.9D-10, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.088297 1 La s 4 -16.089047 1 La s
25 -9.191646 1 La dxx 28 -8.438056 1 La dyy
30 -8.434978 1 La dzz 34 -6.769203 1 La dyy
36 -6.771738 1 La dzz 31 -6.654548 1 La dxx
6 5.976349 1 La s 3 2.666064 1 La s
Vector 38 Occ=0.000000D+00 E= 3.187145D-01
MO Center= 4.2D-02, 9.9D-11, -1.7D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.108255 1 La fxxz 38 0.832028 1 La fxxy
33 0.814957 1 La dxz 46 -0.775137 1 La fzzz
44 -0.727508 1 La fyyz 15 0.643815 1 La pz
27 -0.463022 1 La dxz 21 0.423174 1 La dxz
45 -0.376699 1 La fyzz 63 -0.350180 2 N pz
Vector 39 Occ=0.000000D+00 E= 3.223082D-01
MO Center= 3.1D-02, -2.0D-09, 8.0D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.026352 1 La fxxy 45 -0.875914 1 La fyzz
14 0.841074 1 La py 32 0.825715 1 La dxy
43 -0.828243 1 La fyyy 39 -0.799698 1 La fxxz
26 -0.499299 1 La dxy 20 0.461874 1 La dxy
11 -0.357204 1 La py 46 0.356625 1 La fzzz
Vector 40 Occ=0.000000D+00 E= 4.213366D-01
MO Center= -3.6D-01, 1.3D-09, -5.6D-10, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.416035 1 La s 31 -2.377569 1 La dxx
28 -2.353223 1 La dyy 30 -1.712776 1 La dzz
4 -1.600861 1 La s 56 -1.558720 2 N s
25 1.328673 1 La dxx 60 1.208954 2 N s
19 -1.148903 1 La dxx 57 0.784304 2 N px
Vector 41 Occ=0.000000D+00 E= 4.307555D-01
MO Center= -1.8D-02, 1.2D-09, -5.0D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.267976 1 La dyz 23 -1.650703 1 La dyz
35 -1.076162 1 La dyz 28 1.055743 1 La dyy
30 -1.050418 1 La dzz 22 -0.767146 1 La dyy
24 0.765789 1 La dzz 34 -0.499025 1 La dyy
36 0.500355 1 La dzz 74 0.040843 2 N dyz
Vector 42 Occ=0.000000D+00 E= 4.317825D-01
MO Center= -5.0D-02, 5.7D-10, -2.4D-10, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.019260 1 La dyz 30 1.700512 1 La dzz
23 -1.469604 1 La dyz 5 -1.305518 1 La s
35 -0.957525 1 La dyz 24 -0.947300 1 La dzz
31 0.723466 1 La dxx 34 0.667457 1 La dyy
22 0.636360 1 La dyy 56 0.532824 2 N s
Vector 43 Occ=0.000000D+00 E= 4.603949D-01
MO Center= 5.5D-02, -4.7D-10, 2.0D-10, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.021959 1 La dxz 21 -2.063718 1 La dxz
33 -1.483505 1 La dxz 26 1.192958 1 La dxy
20 -0.814678 1 La dxy 32 -0.585635 1 La dxy
39 0.487749 1 La fxxz 15 0.377292 1 La pz
46 -0.257279 1 La fzzz 44 -0.253329 1 La fyyz
Vector 44 Occ=0.000000D+00 E= 4.631934D-01
MO Center= 5.3D-02, -5.3D-10, 2.1D-10, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 3.045595 1 La dxy 20 -2.055814 1 La dxy
32 -1.502959 1 La dxy 27 -1.202283 1 La dxz
21 0.811558 1 La dxz 33 0.593309 1 La dxz
38 0.521275 1 La fxxy 14 0.435776 1 La py
45 -0.295023 1 La fyzz 43 -0.290795 1 La fyyy
Vector 45 Occ=0.000000D+00 E= 5.618104D-01
MO Center= 1.5D+00, 1.0D-09, -4.1D-10, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -7.627618 2 N s 56 7.311409 2 N s
13 5.615729 1 La px 52 -3.120145 2 N s
4 2.588332 1 La s 42 -2.483872 1 La fxzz
40 -2.464080 1 La fxyy 10 -2.287152 1 La px
16 2.194851 1 La px 31 1.959615 1 La dxx
Vector 46 Occ=0.000000D+00 E= 6.454524D-01
MO Center= 1.4D+00, -3.0D-09, 1.2D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -12.002275 2 N s 13 11.048081 1 La px
25 4.730715 1 La dxx 57 4.491079 2 N px
40 -4.333838 1 La fxyy 42 -4.310080 1 La fxzz
10 -3.678673 1 La px 52 2.973369 2 N s
60 2.703308 2 N s 4 2.357319 1 La s
Vector 47 Occ=0.000000D+00 E= 6.900236D-01
MO Center= 2.2D+00, 4.6D-10, -3.7D-11, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.876717 2 N pz 63 -1.440984 2 N pz
27 -1.117799 1 La dxz 33 1.084068 1 La dxz
55 -0.801224 2 N pz 39 -0.739202 1 La fxxz
58 0.740760 2 N py 62 -0.568771 2 N py
18 0.541093 1 La pz 26 -0.441207 1 La dxy
Vector 48 Occ=0.000000D+00 E= 6.993572D-01
MO Center= 1.5D+00, 8.4D-08, -3.3D-08, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.975176 1 La px 40 -5.268156 1 La fxyy
42 -5.284597 1 La fxzz 56 -5.224498 2 N s
10 -4.133507 1 La px 25 3.599208 1 La dxx
5 -2.596412 1 La s 37 -2.603920 1 La fxxx
52 1.019726 2 N s 4 0.968130 1 La s
Vector 49 Occ=0.000000D+00 E= 7.047811D-01
MO Center= 2.2D+00, -8.1D-08, 3.2D-08, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.856779 2 N py 62 -1.424879 2 N py
26 -1.050018 1 La dxy 32 1.051189 1 La dxy
54 -0.813163 2 N py 38 -0.791034 1 La fxxy
59 -0.732889 2 N pz 63 0.562414 2 N pz
17 0.523994 1 La py 14 0.504162 1 La py
Vector 50 Occ=0.000000D+00 E= 7.808150D-01
MO Center= 6.0D-04, -6.4D-10, 2.5D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.411792 1 La py 43 -5.931327 1 La fyyy
45 -5.933727 1 La fyzz 38 -5.627491 1 La fxxy
15 -4.887229 1 La pz 11 -4.378104 1 La py
44 2.332027 1 La fyyz 46 2.336967 1 La fzzz
39 2.215875 1 La fxxz 12 1.723911 1 La pz
Vector 51 Occ=0.000000D+00 E= 7.829900D-01
MO Center= -6.3D-04, -3.2D-11, 4.1D-11, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 12.413168 1 La pz 44 -5.936584 1 La fyyz
46 -5.939049 1 La fzzz 39 -5.611493 1 La fxxz
14 4.887768 1 La py 12 -4.377583 1 La pz
43 -2.336983 1 La fyyy 45 -2.342263 1 La fyzz
38 -2.209552 1 La fxxy 11 -1.723701 1 La py
Vector 52 Occ=0.000000D+00 E= 8.972512D-01
MO Center= 1.9D+00, -7.3D-10, 2.9D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.289468 2 N dyz 41 -0.813030 1 La fxyz
73 0.602855 2 N dyy 75 -0.602849 2 N dzz
40 -0.380105 1 La fxyy 42 0.380113 1 La fxzz
29 -0.274333 1 La dyz 28 -0.128238 1 La dyy
30 0.128283 1 La dzz 23 0.112712 1 La dyz
Vector 53 Occ=0.000000D+00 E= 9.035601D-01
MO Center= 1.9D+00, -2.4D-09, 9.7D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.205680 2 N dyz 41 -0.754294 1 La fxyz
75 0.686564 2 N dzz 42 -0.653206 1 La fxzz
13 0.623742 1 La px 73 -0.602877 2 N dyy
5 -0.273551 1 La s 56 -0.265920 2 N s
29 -0.253477 1 La dyz 28 0.228300 1 La dyy
Vector 54 Occ=0.000000D+00 E= 9.775736D-01
MO Center= -2.1D-01, -3.7D-10, 1.6D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 20.200378 1 La px 5 13.294542 1 La s
37 -8.693346 1 La fxxx 40 -8.554106 1 La fxyy
42 -8.534415 1 La fxzz 10 -7.328454 1 La px
60 -5.342629 2 N s 28 -2.838079 1 La dyy
30 -2.834644 1 La dzz 25 -2.327528 1 La dxx
Vector 55 Occ=0.000000D+00 E= 1.024985D+00
MO Center= 3.6D-01, -2.3D-11, -9.4D-12, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 22.717097 1 La s 25 -7.694126 1 La dxx
28 -7.080617 1 La dyy 30 -7.088151 1 La dzz
3 -6.519859 1 La s 13 -6.413550 1 La px
31 -4.058695 1 La dxx 34 -3.745321 1 La dyy
36 -3.744642 1 La dzz 6 2.741620 1 La s
Vector 56 Occ=0.000000D+00 E= 1.151537D+00
MO Center= 1.6D+00, 3.4D-10, -1.3D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.119252 1 La fxxz 72 1.997936 2 N dxz
27 1.160964 1 La dxz 59 -0.857567 2 N pz
38 0.836483 1 La fxxy 71 0.788594 2 N dxy
26 0.458237 1 La dxy 15 -0.398855 1 La pz
58 -0.338485 2 N py 33 -0.307982 1 La dxz
Vector 57 Occ=0.000000D+00 E= 1.159105D+00
MO Center= 1.6D+00, 1.6D-09, -6.2D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.108760 1 La fxxy 71 1.998133 2 N dxy
26 1.158414 1 La dxy 58 -0.867644 2 N py
39 -0.832332 1 La fxxz 72 -0.788672 2 N dxz
27 -0.457231 1 La dxz 14 -0.388621 1 La py
59 0.342463 2 N pz 32 -0.310397 1 La dxy
Vector 58 Occ=0.000000D+00 E= 1.616985D+00
MO Center= 1.5D+00, -9.5D-11, 3.6D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 9.443657 2 N s 4 -7.113909 1 La s
3 4.574416 1 La s 57 -4.259894 2 N px
52 -2.520953 2 N s 13 -2.457548 1 La px
37 -2.232716 1 La fxxx 25 -2.184668 1 La dxx
73 -1.955055 2 N dyy 75 -1.944138 2 N dzz
Vector 59 Occ=0.000000D+00 E= 1.961614D+00
MO Center= 2.0D+00, 1.0D-10, -3.9D-11, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 11.196993 2 N s 60 -4.572368 2 N s
73 -3.251397 2 N dyy 75 -3.251930 2 N dzz
70 -3.107994 2 N dxx 52 -2.463547 2 N s
16 1.216289 1 La px 5 0.949310 1 La s
31 0.934309 1 La dxx 4 0.887456 1 La s
Vector 60 Occ=0.000000D+00 E= 3.599862D+00
MO Center= 2.0D+00, 2.3D-12, -2.1D-12, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.504508 2 N pz 51 -1.208115 2 N pz
59 -1.009793 2 N pz 54 0.593855 2 N py
63 0.552039 2 N pz 50 -0.476864 2 N py
58 -0.398583 2 N py 15 0.344553 1 La pz
33 -0.338902 1 La dxz 27 0.325725 1 La dxz
Vector 61 Occ=0.000000D+00 E= 3.623609D+00
MO Center= 2.0D+00, -3.1D-10, 1.2D-10, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.500941 2 N py 50 -1.209540 2 N py
58 -1.004409 2 N py 55 -0.592447 2 N pz
62 0.549005 2 N py 51 0.477426 2 N pz
59 0.396457 2 N pz 14 0.340996 1 La py
32 -0.336618 1 La dxy 26 0.322572 1 La dxy
Vector 62 Occ=0.000000D+00 E= 3.697556D+00
MO Center= 1.9D+00, 2.8D-10, -1.2D-10, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.643893 1 La px 4 1.780482 1 La s
53 -1.721769 2 N px 37 -1.306793 1 La fxxx
49 1.311478 2 N px 57 1.042085 2 N px
10 -0.845392 1 La px 40 -0.797712 1 La fxyy
42 -0.796962 1 La fxzz 60 -0.729264 2 N s
Vector 63 Occ=0.000000D+00 E= 4.316260D+00
MO Center= -1.3D-02, -5.2D-12, 4.5D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 38.781612 1 La s 3 -21.420923 1 La s
5 12.772259 1 La s 22 -10.553504 1 La dyy
24 -10.553982 1 La dzz 19 -10.407235 1 La dxx
2 -4.930858 1 La s 28 -4.528687 1 La dyy
30 -4.528646 1 La dzz 25 -4.180987 1 La dxx
Vector 64 Occ=0.000000D+00 E= 4.551031D+00
MO Center= 2.0D+00, -3.2D-10, 1.3D-10, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.427981 2 N dyz 74 -0.685665 2 N dyz
67 0.667644 2 N dyy 69 -0.667642 2 N dzz
73 -0.320580 2 N dyy 75 0.320576 2 N dzz
41 0.197302 1 La fxyz 40 0.092249 1 La fxyy
42 -0.092246 1 La fxzz 29 0.065235 1 La dyz
Vector 65 Occ=0.000000D+00 E= 4.563059D+00
MO Center= 2.0D+00, -7.9D-10, 3.1D-10, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.333646 2 N dyz 69 0.742475 2 N dzz
67 -0.683751 2 N dyy 74 -0.639587 2 N dyz
75 -0.387860 2 N dzz 73 0.296127 2 N dyy
4 0.185720 1 La s 56 0.186573 2 N s
41 0.183832 1 La fxyz 5 0.174152 1 La s
Vector 66 Occ=0.000000D+00 E= 4.679925D+00
MO Center= 2.0D+00, 3.0D-10, -1.2D-10, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.859461 2 N dxz 72 -1.172351 2 N dxz
65 0.733888 2 N dxy 39 -0.465355 1 La fxxz
71 -0.462701 2 N dxy 27 -0.425327 1 La dxz
15 -0.314347 1 La pz 59 0.293650 2 N pz
38 -0.183665 1 La fxxy 26 -0.167867 1 La dxy
Vector 67 Occ=0.000000D+00 E= 4.700324D+00
MO Center= 2.0D+00, 8.1D-10, -3.2D-10, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.859521 2 N dxy 71 -1.170550 2 N dxy
66 -0.733912 2 N dxz 38 -0.464102 1 La fxxy
72 0.461991 2 N dxz 26 -0.424095 1 La dxy
14 -0.313377 1 La py 58 0.293432 2 N py
39 0.183171 1 La fxxz 27 0.167381 1 La dxz
Vector 68 Occ=0.000000D+00 E= 4.969258D+00
MO Center= 2.0D+00, -1.1D-10, 4.8D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 4.361456 2 N s 13 -2.305555 1 La px
5 1.955277 1 La s 57 -1.924769 2 N px
25 -1.856669 1 La dxx 64 -1.206035 2 N dxx
73 -1.170550 2 N dyy 52 -1.136672 2 N s
75 -1.138182 2 N dzz 19 -0.770276 1 La dxx
Vector 69 Occ=0.000000D+00 E= 1.242499D+01
MO Center= 2.0D+00, -2.1D-11, -2.0D-11, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 7.026072 2 N s 56 5.752758 2 N s
64 -3.199447 2 N dxx 67 -3.198554 2 N dyy
69 -3.198260 2 N dzz 70 -2.430444 2 N dxx
73 -2.435592 2 N dyy 75 -2.435712 2 N dzz
60 -1.988280 2 N s 48 -1.845907 2 N s
Vector 70 Occ=0.000000D+00 E= 1.325643D+01
MO Center= -2.9D-02, 1.8D-11, -7.2D-12, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.560201 1 La py 38 -2.856116 1 La fxxy
43 -2.852729 1 La fyyy 45 -2.852740 1 La fyzz
8 -2.609113 1 La py 15 -1.800516 1 La pz
11 1.692993 1 La py 39 1.127688 1 La fxxz
44 1.126335 1 La fyyz 46 1.126357 1 La fzzz
Vector 71 Occ=0.000000D+00 E= 1.325871D+01
MO Center= -2.9D-02, 7.5D-12, 1.9D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 4.559493 1 La pz 39 -2.855879 1 La fxxz
44 -2.852370 1 La fyyz 46 -2.852373 1 La fzzz
9 -2.609153 1 La pz 14 1.800235 1 La py
12 1.693207 1 La pz 38 -1.127594 1 La fxxy
43 -1.126207 1 La fyyy 45 -1.126215 1 La fyzz
Vector 72 Occ=0.000000D+00 E= 1.340386D+01
MO Center= -2.1D-02, -5.3D-12, 8.3D-12, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 6.801640 1 La px 40 -3.774836 1 La fxyy
42 -3.774907 1 La fxzz 37 -3.658386 1 La fxxx
7 -2.809126 1 La px 5 1.153034 1 La s
10 1.148232 1 La px 60 -1.003071 2 N s
61 0.356099 2 N px 52 -0.322180 2 N s
Vector 73 Occ=0.000000D+00 E= 1.728220D+01
MO Center= -3.0D-02, 7.3D-13, 5.2D-13, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 32.686014 1 La s 3 -14.554884 1 La s
2 -11.001023 1 La s 19 -9.110916 1 La dxx
22 -9.142569 1 La dyy 24 -9.142580 1 La dzz
1 6.827881 1 La s 5 6.262884 1 La s
28 -2.326580 1 La dyy 30 -2.326574 1 La dzz
Vector 74 Occ=0.000000D+00 E= 3.543611D+01
MO Center= -2.9D-02, 6.8D-15, -5.1D-16, r^2= 8.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 15.036149 1 La s 2 -6.705509 1 La s
3 -6.380232 1 La s 1 5.620122 1 La s
19 -4.217132 1 La dxx 22 -4.228984 1 La dyy
24 -4.228985 1 La dzz 5 2.583457 1 La s
28 -0.972676 1 La dyy 30 -0.972676 1 La dzz
Vector 75 Occ=0.000000D+00 E= 4.889768D+01
MO Center= 2.0D+00, 5.4D-13, 4.2D-13, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.283689 2 N s 52 5.222425 2 N s
48 -4.332081 2 N s 47 2.611315 2 N s
70 -2.484657 2 N dxx 64 -2.466323 2 N dxx
67 -2.469781 2 N dyy 69 -2.469945 2 N dzz
73 -2.472038 2 N dyy 75 -2.471989 2 N dzz
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 17
Alpha electrons : 9
Beta electrons : 8
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 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
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
La 1.95 123 11.0 590
N 0.65 49 12.0 434
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=pbe formula=La1N1 charge=1 mult=2
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 La -0.053857 0.000000 0.000000 0.000111 -0.000000 0.000000
2 N 3.783246 0.000000 0.000000 -0.000111 0.000000 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 0.33 |
----------------------------------------
| WALL | 0.02 | 0.40 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -85.97333652 -1.1D-03 0.00011 0.00011 0.02527 0.04377 173.6
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 2.03051 -0.00011
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=pbe formula=La1N1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
La Def2-TZVP 14 46 6s4p3d1f
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 17
Alpha electrons : 9
Beta electrons : 8
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 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
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
La 1.95 123 11.0 590
N 0.65 49 12.0 434
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=pbe formula=La1N1 charge=1 mult=2
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-08
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -85.9733365309 4.45D-04 1.17D-04 150.5
Total DFT energy = -85.973336530919
One electron energy = -163.188636087577
Coulomb energy = 68.072524805155
Exchange-Corr. energy = -10.922393831268
Nuclear repulsion energy = 20.065168582771
Numeric. integr. density = 16.999998447210
Total iterative time = 0.6s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.415238D+01
MO Center= 2.0D+00, -6.2D-12, 2.3D-12, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.559310 2 N s 48 0.456567 2 N s
56 0.047586 2 N s 52 0.026658 2 N s
Vector 2 Occ=1.000000D+00 E=-1.642533D+00
MO Center= -2.3D-02, -7.2D-11, 3.1D-11, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.048843 1 La s 3 -0.978520 1 La s
1 -0.482003 1 La s 4 -0.352624 1 La s
Vector 3 Occ=1.000000D+00 E=-1.036939D+00
MO Center= 2.8D-01, -8.6D-10, 3.4D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.469879 1 La px 7 0.306344 1 La px
52 0.199124 2 N s 56 0.102129 2 N s
13 0.072630 1 La px 48 -0.068366 2 N s
53 -0.062399 2 N px 40 0.049624 1 La fxyy
2 0.045603 1 La s 47 -0.045524 2 N s
Vector 4 Occ=1.000000D+00 E=-1.022780D+00
MO Center= -3.1D-02, 1.4D-09, -5.4D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.472923 1 La py 8 0.322735 1 La py
12 -0.186665 1 La pz 14 0.163926 1 La py
9 -0.127385 1 La pz 15 -0.064703 1 La pz
Vector 5 Occ=1.000000D+00 E=-1.013040D+00
MO Center= -3.4D-02, -9.1D-11, 3.7D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.470570 1 La pz 9 0.322993 1 La pz
11 0.185737 1 La py 15 0.171640 1 La pz
8 0.127487 1 La py 14 0.067747 1 La py
Vector 6 Occ=1.000000D+00 E=-7.533035D-01
MO Center= 1.5D+00, -3.0D-09, 1.2D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.568381 2 N s 56 0.306281 2 N s
10 -0.255986 1 La px 3 -0.189725 1 La s
48 -0.182383 2 N s 7 -0.160905 1 La px
2 0.154383 1 La s 47 -0.120188 2 N s
19 0.101241 1 La dxx 13 -0.095141 1 La px
Vector 7 Occ=1.000000D+00 E=-4.321402D-01
MO Center= 1.6D+00, -1.0D-08, 4.0D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.357384 2 N py 20 0.352250 1 La dxy
58 0.322944 2 N py 26 0.254098 1 La dxy
50 0.237846 2 N py 55 -0.141062 2 N pz
21 -0.139035 1 La dxz 59 -0.127468 2 N pz
27 -0.100294 1 La dxz 38 0.096032 1 La fxxy
Vector 8 Occ=1.000000D+00 E=-3.926096D-01
MO Center= 1.5D+00, -1.6D-10, -2.3D-11, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.411030 1 La dxz 55 0.329721 2 N pz
27 0.310265 1 La dxz 59 0.305577 2 N pz
51 0.223210 2 N pz 20 0.162237 1 La dxy
54 0.130143 2 N py 26 0.122464 1 La dxy
58 0.120613 2 N py 39 0.091926 1 La fxxz
Vector 9 Occ=1.000000D+00 E=-3.783310D-01
MO Center= 1.4D+00, 1.4D-08, -5.3D-09, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.368313 2 N px 19 -0.323700 1 La dxx
57 0.270033 2 N px 25 -0.263404 1 La dxx
49 0.250953 2 N px 56 0.208886 2 N s
22 0.174155 1 La dyy 3 0.168229 1 La s
24 0.165609 1 La dzz 60 0.147876 2 N s
Vector 10 Occ=0.000000D+00 E=-2.896113D-01
MO Center= -8.5D-02, -9.1D-09, 3.6D-09, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.568583 1 La dyz 29 0.485416 1 La dyz
5 -0.364650 1 La s 28 -0.344338 1 La dyy
22 -0.336586 1 La dyy 3 0.296328 1 La s
24 0.271859 1 La dzz 2 -0.222663 1 La s
30 0.175115 1 La dzz 35 0.159468 1 La dyz
Vector 11 Occ=0.000000D+00 E=-2.877690D-01
MO Center= -4.6D-02, -3.2D-09, 1.3D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.688992 1 La dyz 29 0.582362 1 La dyz
22 0.321972 1 La dyy 24 -0.321997 1 La dzz
28 0.272124 1 La dyy 30 -0.272189 1 La dzz
35 0.192126 1 La dyz 34 0.089770 1 La dyy
36 -0.089792 1 La dzz 41 -0.052492 1 La fxyz
Vector 12 Occ=0.000000D+00 E=-2.807075D-01
MO Center= -2.7D-01, -3.3D-09, 1.2D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.750091 1 La s 3 -0.528009 1 La s
2 0.404701 1 La s 23 0.302234 1 La dyz
30 0.279358 1 La dzz 29 0.245928 1 La dyz
24 0.224294 1 La dzz 13 -0.198553 1 La px
4 -0.181594 1 La s 1 -0.177700 1 La s
Vector 13 Occ=0.000000D+00 E=-2.371441D-01
MO Center= -2.5D-01, -7.3D-09, 2.9D-09, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.744414 1 La dxy 26 0.687828 1 La dxy
14 -0.410787 1 La py 32 0.401163 1 La dxy
11 0.301029 1 La py 21 -0.293825 1 La dxz
27 -0.271490 1 La dxz 58 -0.216705 2 N py
54 -0.181771 2 N py 15 0.162141 1 La pz
Vector 14 Occ=0.000000D+00 E=-2.242371D-01
MO Center= -2.6D-01, 2.0D-09, -6.1D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.670057 1 La dxz 27 0.633059 1 La dxz
15 -0.493615 1 La pz 33 0.433416 1 La dxz
12 0.360455 1 La pz 20 0.264476 1 La dxy
26 0.249872 1 La dxy 18 -0.221500 1 La pz
59 -0.221014 2 N pz 14 -0.194832 1 La py
Vector 15 Occ=0.000000D+00 E=-1.871109D-01
MO Center= -1.0D+00, 3.8D-09, -1.7D-09, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.678154 1 La s 60 -0.516661 2 N s
10 0.399780 1 La px 31 0.394328 1 La dxx
16 -0.375392 1 La px 61 0.237312 2 N px
57 0.229613 2 N px 30 -0.207818 1 La dzz
28 -0.198887 1 La dyy 6 0.190644 1 La s
Vector 16 Occ=0.000000D+00 E=-1.631223D-01
MO Center= 2.2D-01, 7.3D-09, -2.9D-09, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.931844 1 La py 17 0.863607 1 La py
11 -0.581725 1 La py 38 -0.431602 1 La fxxy
15 -0.367808 1 La pz 18 -0.340869 1 La pz
20 0.329061 1 La dxy 26 0.285256 1 La dxy
45 -0.264472 1 La fyzz 43 -0.259047 1 La fyyy
Vector 17 Occ=0.000000D+00 E=-1.538425D-01
MO Center= 3.0D-01, -3.6D-09, 1.2D-09, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.878402 1 La pz 15 0.805120 1 La pz
12 -0.509265 1 La pz 39 -0.423679 1 La fxxz
21 0.385850 1 La dxz 17 0.346710 1 La py
27 0.340655 1 La dxz 14 0.317779 1 La py
33 0.231943 1 La dxz 46 -0.215627 1 La fzzz
Vector 18 Occ=0.000000D+00 E=-1.010383D-01
MO Center= 1.8D+00, -1.9D-08, 7.4D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.818394 1 La s 16 1.431299 1 La px
60 -1.317197 2 N s 5 1.104353 1 La s
13 0.777627 1 La px 4 -0.601640 1 La s
36 -0.562307 1 La dzz 34 -0.527012 1 La dyy
28 -0.451616 1 La dyy 30 -0.438757 1 La dzz
Vector 19 Occ=0.000000D+00 E=-7.465504D-02
MO Center= -1.5D+00, -4.0D-09, 1.5D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.715792 1 La s 60 2.341180 2 N s
31 -2.178091 1 La dxx 16 -1.517584 1 La px
4 -1.258256 1 La s 36 -0.986777 1 La dzz
34 -0.976928 1 La dyy 25 -0.882114 1 La dxx
28 -0.720924 1 La dyy 30 -0.716383 1 La dzz
Vector 20 Occ=0.000000D+00 E=-3.924873D-02
MO Center= -3.6D-03, 2.3D-08, -9.0D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.044374 1 La dxy 33 -0.806923 1 La dxz
26 -0.736890 1 La dxy 20 -0.456096 1 La dxy
27 0.290854 1 La dxz 21 0.180023 1 La dxz
17 0.123498 1 La py 62 -0.089225 2 N py
38 -0.080066 1 La fxxy 58 -0.059263 2 N py
Vector 21 Occ=0.000000D+00 E=-3.479795D-02
MO Center= -5.3D-02, 1.2D-09, -4.1D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.108549 1 La dxz 32 0.832253 1 La dxy
27 -0.765412 1 La dxz 21 -0.457661 1 La dxz
26 -0.302111 1 La dxy 20 -0.180640 1 La dxy
18 0.157666 1 La pz 63 -0.148093 2 N pz
39 -0.089036 1 La fxxz 17 0.062231 1 La py
Vector 22 Occ=0.000000D+00 E=-3.297645D-02
MO Center= -2.8D-02, 1.4D-09, -5.7D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.517119 1 La dyz 34 0.697721 1 La dyy
36 -0.699355 1 La dzz 29 -0.590348 1 La dyz
23 -0.400986 1 La dyz 28 -0.272138 1 La dyy
30 0.271509 1 La dzz 22 -0.184587 1 La dyy
24 0.184658 1 La dzz
Vector 23 Occ=0.000000D+00 E=-3.294460D-02
MO Center= -2.5D-02, 1.5D-09, -5.7D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.395787 1 La dyz 34 -0.866636 1 La dyy
36 0.649143 1 La dzz 29 -0.543049 1 La dyz
23 -0.368679 1 La dyz 30 -0.336497 1 La dzz
28 0.253249 1 La dyy 22 0.204994 1 La dyy
24 -0.195366 1 La dzz 5 0.193233 1 La s
Vector 24 Occ=0.000000D+00 E=-4.178882D-03
MO Center= -8.4D-01, -1.0D-08, 4.1D-09, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.811598 2 N s 6 1.263849 1 La s
56 -1.211494 2 N s 36 -1.204560 1 La dzz
34 -1.165916 1 La dyy 61 -1.051303 2 N px
25 -0.897636 1 La dxx 4 -0.892962 1 La s
13 0.816653 1 La px 16 -0.605951 1 La px
Vector 25 Occ=0.000000D+00 E= 1.190702D-02
MO Center= 2.3D+00, -1.3D-08, 5.3D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.348437 1 La s 4 -3.589806 1 La s
6 3.293109 1 La s 60 -2.800099 2 N s
36 -2.514417 1 La dzz 34 -2.478287 1 La dyy
25 -2.135548 1 La dxx 61 1.963491 2 N px
31 -1.870374 1 La dxx 28 -1.550330 1 La dyy
Vector 26 Occ=0.000000D+00 E= 4.599380D-02
MO Center= 1.7D+00, -1.2D-07, 4.9D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -2.394956 2 N py 32 2.313684 1 La dxy
17 1.463610 1 La py 63 0.945305 2 N pz
33 -0.913226 1 La dxz 14 -0.605074 1 La py
18 -0.577696 1 La pz 58 0.458023 2 N py
11 0.314712 1 La py 26 -0.287349 1 La dxy
Vector 27 Occ=0.000000D+00 E= 5.242152D-02
MO Center= 1.2D+00, 1.3D-07, -5.4D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.690592 1 La s 6 5.688533 1 La s
4 -4.772058 1 La s 34 -3.539368 1 La dyy
36 -3.548530 1 La dzz 60 -2.847825 2 N s
31 -2.470162 1 La dxx 28 -2.356565 1 La dyy
30 -2.353328 1 La dzz 25 -2.106505 1 La dxx
Vector 28 Occ=0.000000D+00 E= 5.359767D-02
MO Center= 1.7D+00, -5.0D-11, 1.4D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 -2.402759 2 N pz 33 2.266307 1 La dxz
18 1.460403 1 La pz 62 -0.948384 2 N py
32 0.894526 1 La dxy 15 -0.671103 1 La pz
17 0.576431 1 La py 59 0.494422 2 N pz
12 0.342413 1 La pz 27 -0.289082 1 La dxz
Vector 29 Occ=0.000000D+00 E= 6.715069D-02
MO Center= 3.0D-02, 3.6D-08, -1.4D-08, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.752563 1 La py 11 -2.959443 1 La py
15 -2.665351 1 La pz 38 -2.337700 1 La fxxy
45 -2.167305 1 La fyzz 43 -2.152207 1 La fyyy
12 1.168142 1 La pz 39 0.922730 1 La fxxz
46 0.858939 1 La fzzz 44 0.827196 1 La fyyz
Vector 30 Occ=0.000000D+00 E= 7.031911D-02
MO Center= 1.4D-02, -2.0D-08, 8.8D-09, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.676487 2 N s 31 -5.291343 1 La dxx
5 4.674319 1 La s 4 -4.125281 1 La s
16 -3.428585 1 La px 6 3.333806 1 La s
56 -2.974661 2 N s 34 -2.351714 1 La dyy
36 -2.348549 1 La dzz 28 -2.059471 1 La dyy
Vector 31 Occ=0.000000D+00 E= 7.227291D-02
MO Center= 5.9D-02, 7.0D-10, -9.1D-10, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.786527 1 La pz 12 -2.973425 1 La pz
14 2.678745 1 La py 39 -2.354306 1 La fxxz
46 -2.174871 1 La fzzz 44 -2.158812 1 La fyyz
11 -1.173656 1 La py 38 -0.929280 1 La fxxy
45 -0.882322 1 La fyzz 43 -0.848385 1 La fyyy
Vector 32 Occ=0.000000D+00 E= 2.373492D-01
MO Center= 1.4D-01, 5.2D-10, -2.3D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 4.117403 1 La px 5 3.062794 1 La s
60 -2.565477 2 N s 41 -2.436490 1 La fxyz
42 -2.386474 1 La fxzz 10 -1.631713 1 La px
37 -1.376659 1 La fxxx 61 0.966363 2 N px
16 0.613088 1 La px 4 -0.572602 1 La s
Vector 33 Occ=0.000000D+00 E= 2.380948D-01
MO Center= 5.6D-02, 1.2D-09, -4.9D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.753612 1 La fxyz 40 1.287864 1 La fxyy
42 -1.288626 1 La fxzz 74 0.135104 2 N dyz
73 0.063196 2 N dyy 75 -0.063217 2 N dzz
Vector 34 Occ=0.000000D+00 E= 2.413242D-01
MO Center= -2.9D-02, -7.9D-10, 3.4D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.161119 1 La fyzz 44 -0.974931 1 La fyyz
43 -0.751362 1 La fyyy 46 0.255927 1 La fzzz
15 0.130430 1 La pz 14 0.058207 1 La py
12 -0.052844 1 La pz 39 -0.034973 1 La fxxz
Vector 35 Occ=0.000000D+00 E= 2.413248D-01
MO Center= -2.9D-02, -3.8D-10, 1.2D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.207315 1 La fyyz 45 0.871189 1 La fyzz
46 -0.705138 1 La fzzz 43 -0.359650 1 La fyyy
14 0.126207 1 La py 15 -0.056123 1 La pz
11 -0.051041 1 La py 38 -0.026583 1 La fxxy
Vector 36 Occ=0.000000D+00 E= 2.473331D-01
MO Center= 7.0D-01, 1.7D-10, -2.8D-11, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 12.176062 1 La px 5 11.277261 1 La s
60 -6.968795 2 N s 10 -4.821547 1 La px
37 -4.086481 1 La fxxx 40 -3.702108 1 La fxyy
4 -2.947196 1 La s 42 -2.810769 1 La fxzz
61 2.663898 2 N px 16 1.625527 1 La px
Vector 37 Occ=0.000000D+00 E= 2.999167D-01
MO Center= -4.2D-02, -1.0D-09, 4.2D-10, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.709481 1 La s 4 -16.283678 1 La s
25 -9.257482 1 La dxx 28 -8.525556 1 La dyy
30 -8.531913 1 La dzz 34 -6.848240 1 La dyy
36 -6.840139 1 La dzz 31 -6.685092 1 La dxx
6 6.028728 1 La s 3 2.708516 1 La s
Vector 38 Occ=0.000000D+00 E= 3.037129D-01
MO Center= 5.4D-02, 9.1D-10, -3.6D-10, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.140786 1 La fxxy 39 -0.844990 1 La fxxz
32 0.813643 1 La dxy 45 -0.737379 1 La fyzz
43 -0.723933 1 La fyyy 14 0.556124 1 La py
26 -0.392008 1 La dxy 62 -0.393227 2 N py
20 0.321432 1 La dxy 33 -0.321155 1 La dxz
Vector 39 Occ=0.000000D+00 E= 3.175752D-01
MO Center= 4.7D-02, 5.4D-11, 1.3D-12, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.125016 1 La fxxz 38 0.838768 1 La fxxy
33 0.809678 1 La dxz 46 -0.750851 1 La fzzz
44 -0.741196 1 La fyyz 15 0.604165 1 La pz
27 -0.436306 1 La dxz 21 0.389309 1 La dxz
63 -0.363553 2 N pz 32 0.319588 1 La dxy
Vector 40 Occ=0.000000D+00 E= 4.198927D-01
MO Center= -3.8D-01, 8.3D-10, -3.6D-10, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.304983 1 La s 31 -2.386186 1 La dxx
28 -2.159364 1 La dyy 30 -1.879502 1 La dzz
4 -1.572261 1 La s 56 -1.422372 2 N s
25 1.407819 1 La dxx 19 -1.180122 1 La dxx
60 1.157007 2 N s 57 0.780640 2 N px
Vector 41 Occ=0.000000D+00 E= 4.296180D-01
MO Center= -2.1D-02, 1.5D-09, -5.9D-10, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.287393 1 La dyz 23 -1.665182 1 La dyz
35 -1.087714 1 La dyz 28 1.043235 1 La dyy
30 -1.037977 1 La dzz 22 -0.758525 1 La dyy
24 0.756566 1 La dzz 34 -0.494751 1 La dyy
36 0.494911 1 La dzz 74 0.051614 2 N dyz
Vector 42 Occ=0.000000D+00 E= 4.298572D-01
MO Center= -2.6D-02, 1.6D-09, -6.2D-10, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.064532 1 La dyz 23 -1.503034 1 La dyz
30 1.317431 1 La dzz 35 -0.981769 1 La dyz
28 -0.952630 1 La dyy 24 -0.895006 1 La dzz
22 0.757664 1 La dyy 34 0.543756 1 La dyy
36 -0.535741 1 La dzz 5 -0.295471 1 La s
Vector 43 Occ=0.000000D+00 E= 4.490417D-01
MO Center= 5.2D-02, -9.2D-10, 3.6D-10, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.984531 1 La dxy 20 -2.067727 1 La dxy
32 -1.470957 1 La dxy 27 -1.178010 1 La dxz
21 0.816143 1 La dxz 33 0.580594 1 La dxz
38 0.378581 1 La fxxy 14 0.298594 1 La py
43 -0.206680 1 La fyyy 45 -0.203752 1 La fyzz
Vector 44 Occ=0.000000D+00 E= 4.591085D-01
MO Center= 5.5D-02, -9.2D-10, 3.9D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.007284 1 La dxz 21 -2.067173 1 La dxz
33 -1.476294 1 La dxz 26 1.186991 1 La dxy
20 -0.815924 1 La dxy 32 -0.582701 1 La dxy
39 0.448019 1 La fxxz 15 0.354643 1 La pz
44 -0.243032 1 La fyyz 46 -0.239518 1 La fzzz
Vector 45 Occ=0.000000D+00 E= 5.448902D-01
MO Center= 1.5D+00, -1.2D-08, 4.9D-09, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 8.128018 2 N s 60 -7.883828 2 N s
13 4.879729 1 La px 52 -3.309389 2 N s
4 2.397160 1 La s 16 2.278936 1 La px
40 -2.224763 1 La fxyy 42 -2.198699 1 La fxzz
31 2.086602 1 La dxx 10 -2.049449 1 La px
Vector 46 Occ=0.000000D+00 E= 6.338396D-01
MO Center= 1.5D+00, 1.3D-08, -5.2D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -10.965820 2 N s 13 10.598147 1 La px
25 4.519859 1 La dxx 57 4.495475 2 N px
42 -4.128770 1 La fxzz 40 -4.074661 1 La fxyy
10 -3.533033 1 La px 52 2.638593 2 N s
4 2.361953 1 La s 60 2.104443 2 N s
Vector 47 Occ=0.000000D+00 E= 6.530148D-01
MO Center= 2.1D+00, -2.8D-08, 1.1D-08, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.901341 2 N py 62 -1.483065 2 N py
26 -1.235442 1 La dxy 32 1.156663 1 La dxy
54 -0.779489 2 N py 59 -0.750473 2 N pz
38 -0.701850 1 La fxxy 63 0.585377 2 N pz
17 0.568534 1 La py 27 0.487638 1 La dxz
Vector 48 Occ=0.000000D+00 E= 6.789713D-01
MO Center= 2.2D+00, -2.8D-09, 1.2D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.887126 2 N pz 63 -1.454556 2 N pz
27 -1.161860 1 La dxz 33 1.108970 1 La dxz
55 -0.793742 2 N pz 58 0.744863 2 N py
39 -0.718608 1 La fxxz 62 -0.574124 2 N py
18 0.551455 1 La pz 26 -0.458595 1 La dxy
Vector 49 Occ=0.000000D+00 E= 6.888624D-01
MO Center= 1.4D+00, 2.4D-08, -9.6D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 11.348395 1 La px 56 -6.066250 2 N s
40 -5.430130 1 La fxyy 42 -5.419702 1 La fxzz
10 -4.243631 1 La px 25 3.848858 1 La dxx
5 -2.661898 1 La s 37 -2.561322 1 La fxxx
52 1.242743 2 N s 60 1.162860 2 N s
Vector 50 Occ=0.000000D+00 E= 7.754476D-01
MO Center= 1.5D-03, 1.5D-09, -5.8D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.430168 1 La py 43 -5.945983 1 La fyyy
45 -5.950769 1 La fyzz 38 -5.588467 1 La fxxy
15 -4.906220 1 La pz 11 -4.385971 1 La py
44 2.339876 1 La fyyz 46 2.349865 1 La fzzz
39 2.205782 1 La fxxz 12 1.731154 1 La pz
Vector 51 Occ=0.000000D+00 E= 7.833967D-01
MO Center= -3.1D-04, 4.9D-10, -1.5D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 12.412469 1 La pz 44 -5.935513 1 La fyyz
46 -5.940227 1 La fzzz 39 -5.603034 1 La fxxz
14 4.899235 1 La py 12 -4.377711 1 La pz
43 -2.341651 1 La fyyy 45 -2.351681 1 La fyzz
38 -2.211533 1 La fxxy 11 -1.727895 1 La py
Vector 52 Occ=0.000000D+00 E= 8.544712D-01
MO Center= 1.9D+00, 4.5D-09, -1.8D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.285033 2 N dyz 41 -0.849716 1 La fxyz
73 0.600553 2 N dyy 75 -0.600599 2 N dzz
40 -0.397048 1 La fxyy 42 0.397205 1 La fxzz
29 -0.294823 1 La dyz 28 -0.137813 1 La dyy
30 0.137772 1 La dzz 23 0.125845 1 La dyz
Vector 53 Occ=0.000000D+00 E= 8.552203D-01
MO Center= 1.9D+00, 3.8D-09, -1.5D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.198779 2 N dyz 13 -1.025081 1 La px
40 0.819978 1 La fxyy 41 -0.791316 1 La fxyz
73 -0.757145 2 N dyy 56 0.695304 2 N s
75 0.525351 2 N dzz 5 0.404292 1 La s
10 0.336909 1 La px 25 -0.332356 1 La dxx
Vector 54 Occ=0.000000D+00 E= 9.712896D-01
MO Center= -8.9D-02, 6.4D-10, -2.4D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 20.891190 1 La px 5 10.888923 1 La s
37 -8.889922 1 La fxxx 40 -8.804377 1 La fxyy
42 -8.836820 1 La fxzz 10 -7.560813 1 La px
60 -5.475127 2 N s 28 -2.092508 1 La dyy
30 -2.100590 1 La dzz 61 1.692963 2 N px
Vector 55 Occ=0.000000D+00 E= 1.018956D+00
MO Center= 2.4D-01, 5.4D-11, -4.3D-11, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 24.003143 1 La s 25 -7.956005 1 La dxx
28 -7.345919 1 La dyy 30 -7.347090 1 La dzz
3 -6.624994 1 La s 13 -4.511707 1 La px
31 -4.100739 1 La dxx 34 -3.898767 1 La dyy
36 -3.896653 1 La dzz 6 2.824714 1 La s
Vector 56 Occ=0.000000D+00 E= 1.114885D+00
MO Center= 1.6D+00, 3.8D-10, -1.5D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.202951 1 La fxxy 71 1.992777 2 N dxy
26 1.178611 1 La dxy 39 -0.869520 1 La fxxz
58 -0.850310 2 N py 72 -0.786563 2 N dxz
14 -0.509909 1 La py 27 -0.465206 1 La dxz
59 0.335623 2 N pz 32 -0.309968 1 La dxy
Vector 57 Occ=0.000000D+00 E= 1.142886D+00
MO Center= 1.6D+00, -1.3D-09, 5.0D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.144579 1 La fxxz 72 1.996540 2 N dxz
27 1.165799 1 La dxz 59 -0.853248 2 N pz
38 0.846481 1 La fxxy 71 0.788049 2 N dxy
26 0.460149 1 La dxy 15 -0.432313 1 La pz
58 -0.336783 2 N py 33 -0.307962 1 La dxz
Vector 58 Occ=0.000000D+00 E= 1.597666D+00
MO Center= 1.5D+00, -6.3D-10, 2.5D-10, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 9.503827 2 N s 4 -7.126360 1 La s
3 4.610341 1 La s 57 -4.269656 2 N px
52 -2.518769 2 N s 13 -2.386245 1 La px
37 -2.283741 1 La fxxx 25 -2.175205 1 La dxx
75 -1.969670 2 N dzz 73 -1.951041 2 N dyy
Vector 59 Occ=0.000000D+00 E= 1.927320D+00
MO Center= 2.0D+00, -6.3D-10, 2.5D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 11.283765 2 N s 60 -4.619323 2 N s
73 -3.263649 2 N dyy 75 -3.271157 2 N dzz
70 -3.127467 2 N dxx 52 -2.502198 2 N s
16 1.229477 1 La px 5 0.960243 1 La s
31 0.944393 1 La dxx 4 0.884676 1 La s
Vector 60 Occ=0.000000D+00 E= 3.539264D+00
MO Center= 2.0D+00, 7.3D-10, -2.9D-10, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.507620 2 N py 50 -1.207348 2 N py
58 -1.019375 2 N py 55 -0.595069 2 N pz
62 0.558225 2 N py 51 0.476549 2 N pz
59 0.402355 2 N pz 14 0.348275 1 La py
32 -0.343304 1 La dxy 26 0.331048 1 La dxy
Vector 61 Occ=0.000000D+00 E= 3.581215D+00
MO Center= 2.0D+00, 2.7D-11, -1.2D-11, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.505828 2 N pz 51 -1.207742 2 N pz
59 -1.013126 2 N pz 54 0.594361 2 N py
63 0.554087 2 N pz 50 -0.476704 2 N py
58 -0.399888 2 N py 15 0.346177 1 La pz
33 -0.340373 1 La dxz 27 0.327606 1 La dxz
Vector 62 Occ=0.000000D+00 E= 3.678691D+00
MO Center= 1.9D+00, -1.7D-10, 6.4D-11, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.652696 1 La px 53 -1.723261 2 N px
4 1.699695 1 La s 37 -1.309651 1 La fxxx
49 1.311462 2 N px 57 1.045772 2 N px
10 -0.848568 1 La px 40 -0.799835 1 La fxyy
42 -0.800477 1 La fxzz 60 -0.737655 2 N s
Vector 63 Occ=0.000000D+00 E= 4.314133D+00
MO Center= -1.3D-02, 2.6D-11, -8.2D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 38.786517 1 La s 3 -21.420665 1 La s
5 12.768544 1 La s 22 -10.553813 1 La dyy
24 -10.554693 1 La dzz 19 -10.405893 1 La dxx
2 -4.931679 1 La s 28 -4.527607 1 La dyy
30 -4.526110 1 La dzz 25 -4.174645 1 La dxx
Vector 64 Occ=0.000000D+00 E= 4.472814D+00
MO Center= 2.0D+00, 5.7D-10, -2.2D-10, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.333669 2 N dyz 67 -0.745577 2 N dyy
69 0.680381 2 N dzz 74 -0.644741 2 N dyz
73 0.385155 2 N dyy 4 -0.359094 1 La s
75 -0.304202 2 N dzz 5 -0.235739 1 La s
3 0.216380 1 La s 41 0.186683 1 La fxyz
Vector 65 Occ=0.000000D+00 E= 4.473600D+00
MO Center= 2.0D+00, 5.6D-10, -2.2D-10, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.427805 2 N dyz 74 -0.690164 2 N dyz
67 0.667701 2 N dyy 69 -0.667695 2 N dzz
73 -0.322752 2 N dyy 75 0.322744 2 N dzz
41 0.199872 1 La fxyz 40 0.093472 1 La fxyy
42 -0.093464 1 La fxzz 29 0.066186 1 La dyz
Vector 66 Occ=0.000000D+00 E= 4.624792D+00
MO Center= 2.0D+00, 1.0D-10, -4.1D-11, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.859320 2 N dxy 71 -1.177402 2 N dxy
66 -0.733887 2 N dxz 38 -0.469161 1 La fxxy
72 0.464729 2 N dxz 26 -0.428296 1 La dxy
14 -0.315930 1 La py 58 0.294023 2 N py
39 0.185181 1 La fxxz 27 0.169051 1 La dxz
Vector 67 Occ=0.000000D+00 E= 4.665494D+00
MO Center= 2.0D+00, -3.8D-10, 1.5D-10, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.859404 2 N dxz 72 -1.173726 2 N dxz
65 0.733920 2 N dxy 39 -0.466332 1 La fxxz
71 -0.463278 2 N dxy 27 -0.426162 1 La dxz
15 -0.314885 1 La pz 59 0.293540 2 N pz
38 -0.184065 1 La fxxy 26 -0.168209 1 La dxy
Vector 68 Occ=0.000000D+00 E= 4.930640D+00
MO Center= 2.0D+00, -2.8D-10, 1.1D-10, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 4.326886 2 N s 13 -2.314767 1 La px
5 1.995728 1 La s 57 -1.932074 2 N px
25 -1.876228 1 La dxx 64 -1.202867 2 N dxx
75 -1.156383 2 N dzz 52 -1.145111 2 N s
73 -1.123521 2 N dyy 19 -0.800507 1 La dxx
Vector 69 Occ=0.000000D+00 E= 1.238403D+01
MO Center= 2.0D+00, -2.1D-11, -1.9D-11, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 7.026922 2 N s 56 5.761709 2 N s
64 -3.201512 2 N dxx 67 -3.197989 2 N dyy
69 -3.199651 2 N dzz 70 -2.431678 2 N dxx
73 -2.438961 2 N dyy 75 -2.438157 2 N dzz
60 -1.988757 2 N s 48 -1.847622 2 N s
Vector 70 Occ=0.000000D+00 E= 1.325526D+01
MO Center= -2.9D-02, 2.1D-11, -8.1D-12, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.560794 1 La py 38 -2.856626 1 La fxxy
43 -2.853031 1 La fyyy 45 -2.853018 1 La fyzz
8 -2.609216 1 La py 15 -1.800176 1 La pz
11 1.692922 1 La py 39 1.127529 1 La fxxz
44 1.126130 1 La fyyz 46 1.126102 1 La fzzz
Vector 71 Occ=0.000000D+00 E= 1.325872D+01
MO Center= -2.9D-02, 7.0D-12, 1.8D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 4.559646 1 La pz 39 -2.856012 1 La fxxz
44 -2.852479 1 La fyyz 46 -2.852466 1 La fzzz
9 -2.609266 1 La pz 14 1.799723 1 La py
12 1.693293 1 La pz 38 -1.127287 1 La fxxy
43 -1.125895 1 La fyyy 45 -1.125869 1 La fyzz
Vector 72 Occ=0.000000D+00 E= 1.340299D+01
MO Center= -2.2D-02, -6.5D-12, 8.7D-12, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 6.803560 1 La px 40 -3.775852 1 La fxyy
42 -3.775810 1 La fxzz 37 -3.659446 1 La fxxx
7 -2.809286 1 La px 5 1.152336 1 La s
10 1.147642 1 La px 60 -1.006932 2 N s
61 0.356823 2 N px 52 -0.309169 2 N s
Vector 73 Occ=0.000000D+00 E= 1.728173D+01
MO Center= -3.0D-02, 1.2D-12, 5.5D-13, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 32.684481 1 La s 3 -14.554038 1 La s
2 -11.000894 1 La s 19 -9.110522 1 La dxx
22 -9.142177 1 La dyy 24 -9.142210 1 La dzz
1 6.827814 1 La s 5 6.262657 1 La s
28 -2.326470 1 La dyy 30 -2.326440 1 La dzz
Vector 74 Occ=0.000000D+00 E= 3.543586D+01
MO Center= -2.9D-02, 1.7D-14, -4.8D-15, r^2= 8.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 15.035790 1 La s 2 -6.705439 1 La s
3 -6.380057 1 La s 1 5.620079 1 La s
19 -4.217039 1 La dxx 22 -4.228892 1 La dyy
24 -4.228896 1 La dzz 5 2.583435 1 La s
28 -0.972658 1 La dyy 30 -0.972654 1 La dzz
Vector 75 Occ=0.000000D+00 E= 4.887711D+01
MO Center= 2.0D+00, 7.1D-13, 3.6D-13, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.282079 2 N s 52 5.220159 2 N s
48 -4.331442 2 N s 47 2.611442 2 N s
70 -2.483872 2 N dxx 64 -2.465339 2 N dxx
67 -2.469021 2 N dyy 69 -2.468980 2 N dzz
73 -2.471294 2 N dyy 75 -2.471272 2 N dzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.413715D+01
MO Center= 2.0D+00, -3.6D-12, 1.3D-12, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.559759 2 N s 48 0.456988 2 N s
56 0.042840 2 N s 52 0.025098 2 N s
Vector 2 Occ=1.000000D+00 E=-1.640879D+00
MO Center= -2.4D-02, -9.6D-12, 6.1D-12, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.050102 1 La s 3 -0.982976 1 La s
1 -0.482507 1 La s 4 -0.346951 1 La s
Vector 3 Occ=1.000000D+00 E=-1.027433D+00
MO Center= 2.1D-01, -1.2D-09, 4.8D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.481746 1 La px 7 0.315366 1 La px
52 0.169260 2 N s 13 0.085933 1 La px
56 0.080593 2 N s 53 -0.059457 2 N px
48 -0.058373 2 N s 42 0.040247 1 La fxzz
47 -0.039014 2 N s 4 -0.038504 1 La s
Vector 4 Occ=1.000000D+00 E=-1.018737D+00
MO Center= -3.3D-02, 1.1D-09, -4.3D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.471835 1 La py 8 0.323408 1 La py
12 -0.186236 1 La pz 14 0.169447 1 La py
9 -0.127651 1 La pz 15 -0.066883 1 La pz
Vector 5 Occ=1.000000D+00 E=-1.013384D+00
MO Center= -3.5D-02, -6.7D-11, 2.8D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.470841 1 La pz 9 0.322955 1 La pz
11 0.185844 1 La py 15 0.170877 1 La pz
8 0.127472 1 La py 14 0.067445 1 La py
Vector 6 Occ=1.000000D+00 E=-7.113841D-01
MO Center= 1.6D+00, -4.3D-10, 1.6D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.559636 2 N s 56 0.322344 2 N s
10 -0.226725 1 La px 3 -0.199254 1 La s
48 -0.182379 2 N s 2 0.158362 1 La s
7 -0.144872 1 La px 47 -0.120695 2 N s
19 0.114064 1 La dxx 13 -0.105172 1 La px
Vector 7 Occ=1.000000D+00 E=-3.774916D-01
MO Center= 1.4D+00, -3.7D-11, -1.3D-10, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.453016 1 La dxz 27 0.347190 1 La dxz
55 0.312099 2 N pz 59 0.291442 2 N pz
51 0.212510 2 N pz 20 0.178808 1 La dxy
26 0.137038 1 La dxy 54 0.123188 2 N py
58 0.115034 2 N py 39 0.090589 1 La fxxz
Vector 8 Occ=1.000000D+00 E=-3.636014D-01
MO Center= 1.4D+00, 2.3D-08, -8.9D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -0.352956 2 N px 19 0.343894 1 La dxx
25 0.266261 1 La dxx 57 -0.255409 2 N px
49 -0.241488 2 N px 56 -0.229201 2 N s
22 -0.190395 1 La dyy 24 -0.169437 1 La dzz
60 -0.154897 2 N s 3 -0.142660 1 La s
Vector 9 Occ=0.000000D+00 E=-3.597495D-01
MO Center= 1.3D+00, -2.4D-08, 9.6D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.505502 1 La dxy 26 0.385991 1 La dxy
54 0.290537 2 N py 58 0.274588 2 N py
21 -0.199525 1 La dxz 50 0.196723 2 N py
27 -0.152353 1 La dxz 55 -0.114677 2 N pz
59 -0.108382 2 N pz 32 0.090677 1 La dxy
Vector 10 Occ=0.000000D+00 E=-2.867044D-01
MO Center= -6.1D-02, -3.7D-09, 1.5D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.618024 1 La dyz 29 0.524425 1 La dyz
22 -0.347262 1 La dyy 28 -0.332337 1 La dyy
24 0.316789 1 La dzz 30 0.231137 1 La dzz
5 -0.216292 1 La s 3 0.171677 1 La s
35 0.171345 1 La dyz 2 -0.133403 1 La s
Vector 11 Occ=0.000000D+00 E=-2.864969D-01
MO Center= -4.8D-02, -2.7D-09, 1.1D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.690069 1 La dyz 29 0.583011 1 La dyz
22 0.321201 1 La dyy 24 -0.321277 1 La dzz
28 0.271271 1 La dyy 30 -0.271527 1 La dzz
35 0.193881 1 La dyz 34 0.090217 1 La dyy
36 -0.090298 1 La dzz 41 -0.056176 1 La fxyz
Vector 12 Occ=0.000000D+00 E=-2.807877D-01
MO Center= -3.3D-01, -3.1D-09, 1.2D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.820200 1 La s 3 -0.584579 1 La s
2 0.443813 1 La s 13 -0.236298 1 La px
30 0.234783 1 La dzz 1 -0.194795 1 La s
60 -0.194058 2 N s 4 -0.184867 1 La s
23 0.174662 1 La dyz 24 0.154511 1 La dzz
Vector 13 Occ=0.000000D+00 E=-2.214751D-01
MO Center= -2.4D-01, 3.2D-09, -1.0D-09, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.629582 1 La dxz 27 0.597668 1 La dxz
15 -0.534066 1 La pz 33 0.435186 1 La dxz
12 0.388885 1 La pz 18 -0.254813 1 La pz
20 0.248502 1 La dxy 26 0.235905 1 La dxy
59 -0.225189 2 N pz 14 -0.210800 1 La py
Vector 14 Occ=0.000000D+00 E=-2.152581D-01
MO Center= -2.0D-01, 2.2D-08, -8.8D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.610897 1 La py 20 -0.583598 1 La dxy
26 -0.552318 1 La dxy 11 -0.434550 1 La py
32 -0.409535 1 La dxy 17 0.303282 1 La py
15 -0.241127 1 La pz 21 0.230351 1 La dxz
58 0.229078 2 N py 43 -0.219425 1 La fyyy
Vector 15 Occ=0.000000D+00 E=-1.839569D-01
MO Center= -9.6D-01, -7.4D-10, 1.2D-10, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.637097 1 La s 60 -0.507233 2 N s
31 0.414659 1 La dxx 16 -0.374404 1 La px
10 0.370998 1 La px 57 0.236419 2 N px
61 0.234798 2 N px 6 0.204712 1 La s
30 -0.201518 1 La dzz 36 -0.197909 1 La dzz
Vector 16 Occ=0.000000D+00 E=-1.522934D-01
MO Center= 3.4D-01, -1.6D-09, 6.7D-10, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.882693 1 La pz 15 0.763421 1 La pz
12 -0.481591 1 La pz 39 -0.431513 1 La fxxz
21 0.408797 1 La dxz 27 0.364574 1 La dxz
17 0.348430 1 La py 14 0.301347 1 La py
33 0.259459 1 La dxz 63 -0.237304 2 N pz
Vector 17 Occ=0.000000D+00 E=-1.494048D-01
MO Center= 4.1D-01, -2.5D-09, 1.0D-09, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.876570 1 La py 14 0.790623 1 La py
11 -0.481119 1 La py 38 -0.473644 1 La fxxy
20 0.434150 1 La dxy 26 0.386488 1 La dxy
18 -0.346011 1 La pz 32 0.321239 1 La dxy
15 -0.312088 1 La pz 62 -0.292019 2 N py
Vector 18 Occ=0.000000D+00 E=-9.554675D-02
MO Center= 1.8D+00, 6.8D-09, -2.7D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.223515 1 La s 16 1.370141 1 La px
60 -1.317727 2 N s 5 1.228174 1 La s
13 0.782095 1 La px 4 -0.741453 1 La s
34 -0.660429 1 La dyy 36 -0.650896 1 La dzz
30 -0.525358 1 La dzz 28 -0.517054 1 La dyy
Vector 19 Occ=0.000000D+00 E=-7.389694D-02
MO Center= -1.5D+00, 2.7D-09, -9.6D-10, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.474405 1 La s 60 2.667170 2 N s
31 -2.216624 1 La dxx 16 -1.740428 1 La px
4 -1.153646 1 La s 34 -0.898864 1 La dyy
36 -0.893761 1 La dzz 5 -0.869509 1 La s
25 -0.846820 1 La dxx 13 -0.775689 1 La px
Vector 20 Occ=0.000000D+00 E=-3.485397D-02
MO Center= -8.7D-02, 1.7D-08, -6.8D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.148093 1 La dxz 32 0.847849 1 La dxy
27 -0.769287 1 La dxz 21 -0.457220 1 La dxz
26 -0.303636 1 La dxy 63 -0.187804 2 N pz
18 0.179756 1 La pz 20 -0.180465 1 La dxy
39 -0.104882 1 La fxxz 15 0.088651 1 La pz
Vector 21 Occ=0.000000D+00 E=-3.268313D-02
MO Center= -2.8D-02, -1.5D-08, 5.9D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.507018 1 La dyz 34 0.705046 1 La dyy
36 -0.705011 1 La dzz 29 -0.588687 1 La dyz
23 -0.396887 1 La dyz 28 -0.275413 1 La dyy
30 0.275406 1 La dzz 22 -0.185672 1 La dyy
24 0.185666 1 La dzz
Vector 22 Occ=0.000000D+00 E=-3.201250D-02
MO Center= -2.9D-02, 8.0D-08, -3.2D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.408925 1 La dyz 36 0.755986 1 La dzz
34 -0.749834 1 La dyy 29 -0.549454 1 La dyz
23 -0.370885 1 La dyz 28 0.317620 1 La dyy
30 -0.269629 1 La dzz 22 0.204034 1 La dyy
24 -0.192343 1 La dzz 5 -0.119549 1 La s
Vector 23 Occ=0.000000D+00 E=-3.087469D-02
MO Center= -1.2D-01, -9.5D-08, 3.8D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.165596 1 La dxy 33 -0.854761 1 La dxz
26 -0.758170 1 La dxy 20 -0.458189 1 La dxy
27 0.299250 1 La dxz 62 -0.207316 2 N py
17 0.185309 1 La py 21 0.180847 1 La dxz
38 -0.119198 1 La fxxy 14 0.112625 1 La py
Vector 24 Occ=0.000000D+00 E=-2.679820D-03
MO Center= -8.0D-01, 9.9D-09, -3.9D-09, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.545150 1 La s 60 1.402608 2 N s
36 -1.393131 1 La dzz 34 -1.338121 1 La dyy
56 -1.133184 2 N s 4 -1.084784 1 La s
25 -1.025009 1 La dxx 61 -0.949774 2 N px
13 0.869634 1 La px 10 -0.574686 1 La px
Vector 25 Occ=0.000000D+00 E= 1.473005D-02
MO Center= 2.2D+00, 2.1D-09, -7.9D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.791555 1 La s 4 -3.841886 1 La s
6 3.488318 1 La s 60 -2.635682 2 N s
34 -2.611255 1 La dyy 36 -2.599453 1 La dzz
25 -2.202761 1 La dxx 31 -2.191218 1 La dxx
61 1.977863 2 N px 28 -1.682517 1 La dyy
Vector 26 Occ=0.000000D+00 E= 5.463967D-02
MO Center= 1.2D+00, 9.5D-08, -3.7D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.704708 1 La s 6 5.754246 1 La s
4 -4.905284 1 La s 34 -3.583467 1 La dyy
36 -3.576358 1 La dzz 31 -2.737420 1 La dxx
28 -2.432258 1 La dyy 30 -2.434312 1 La dzz
60 -2.356559 2 N s 25 -2.125312 1 La dxx
Vector 27 Occ=0.000000D+00 E= 5.568186D-02
MO Center= 1.7D+00, -5.4D-10, -2.5D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 -2.383950 2 N pz 33 2.211376 1 La dxz
18 1.480609 1 La pz 15 -0.943337 1 La pz
62 -0.940927 2 N py 32 0.872816 1 La dxy
17 0.584372 1 La py 59 0.512834 2 N pz
12 0.461813 1 La pz 14 -0.372242 1 La py
Vector 28 Occ=0.000000D+00 E= 5.977530D-02
MO Center= 1.5D+00, -9.5D-08, 3.8D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -2.301692 2 N py 32 2.106642 1 La dxy
14 -1.732418 1 La py 17 1.544143 1 La py
63 0.908438 2 N pz 33 -0.831450 1 La dxz
11 0.807967 1 La py 15 0.683910 1 La pz
18 -0.609470 1 La pz 43 0.570693 1 La fyyy
Vector 29 Occ=0.000000D+00 E= 7.050926D-02
MO Center= 3.0D-01, 3.5D-08, -1.4D-08, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.550623 1 La py 11 -2.861834 1 La py
15 -2.588840 1 La pz 38 -2.312091 1 La fxxy
45 -2.089774 1 La fyzz 43 -2.078700 1 La fyyy
12 1.131014 1 La pz 39 0.913737 1 La fxxz
32 0.883765 1 La dxy 62 -0.868282 2 N py
Vector 30 Occ=0.000000D+00 E= 7.160270D-02
MO Center= 1.2D-01, -9.2D-10, 6.1D-10, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.754866 1 La pz 12 -2.957702 1 La pz
14 2.669403 1 La py 39 -2.352147 1 La fxxz
46 -2.161438 1 La fzzz 44 -2.150649 1 La fyyz
11 -1.168829 1 La py 38 -0.929539 1 La fxxy
45 -0.870220 1 La fyzz 43 -0.847381 1 La fyyy
Vector 31 Occ=0.000000D+00 E= 7.488758D-02
MO Center= 1.5D-01, -5.0D-08, 2.0D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.996274 2 N s 31 -5.056784 1 La dxx
5 3.815538 1 La s 4 -3.759909 1 La s
16 -3.533804 1 La px 56 -3.217130 2 N s
6 2.923105 1 La s 34 -2.103810 1 La dyy
36 -2.094240 1 La dzz 28 -1.878890 1 La dyy
Vector 32 Occ=0.000000D+00 E= 2.415593D-01
MO Center= -2.8D-02, 9.7D-10, -3.8D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.164243 1 La fyyz 45 0.957322 1 La fyzz
46 -0.690374 1 La fzzz 43 -0.398346 1 La fyyy
14 0.112132 1 La py 11 -0.046262 1 La py
15 -0.043914 1 La pz 38 0.040438 1 La fxxy
32 0.031887 1 La dxy
Vector 33 Occ=0.000000D+00 E= 2.415904D-01
MO Center= -2.8D-02, 9.2D-10, -3.7D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.118548 1 La fyzz 44 -1.073211 1 La fyyz
43 -0.736064 1 La fyyy 46 0.282464 1 La fzzz
15 0.103517 1 La pz 39 0.044715 1 La fxxz
12 -0.042746 1 La pz 14 0.041103 1 La py
33 0.031481 1 La dxz
Vector 34 Occ=0.000000D+00 E= 2.466075D-01
MO Center= 4.2D-02, -1.3D-09, 5.0D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.768193 1 La fxyz 40 1.291360 1 La fxyy
42 -1.292506 1 La fxzz 74 0.117258 2 N dyz
73 0.054708 2 N dyy 75 -0.054748 2 N dzz
23 0.036561 1 La dyz
Vector 35 Occ=0.000000D+00 E= 2.469854D-01
MO Center= 8.9D-02, -1.3D-09, 4.9D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.628952 1 La s 13 3.238558 1 La px
41 2.498934 1 La fxyz 40 -2.208300 1 La fxyy
60 -1.965489 2 N s 10 -1.284231 1 La px
37 -1.081061 1 La fxxx 4 -1.061142 1 La s
61 0.741003 2 N px 30 -0.555064 1 La dzz
Vector 36 Occ=0.000000D+00 E= 2.508086D-01
MO Center= 6.9D-01, -8.6D-10, 3.6D-10, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 12.707938 1 La s 13 12.286007 1 La px
60 -7.134556 2 N s 10 -4.868821 1 La px
37 -4.139976 1 La fxxx 42 -3.631192 1 La fxzz
4 -3.565173 1 La s 40 -2.922896 1 La fxyy
61 2.710837 2 N px 28 -1.827293 1 La dyy
Vector 37 Occ=0.000000D+00 E= 3.018822D-01
MO Center= 3.0D-03, 1.3D-09, -4.9D-10, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.088210 1 La s 4 -16.088697 1 La s
25 -9.191093 1 La dxx 28 -8.438114 1 La dyy
30 -8.435030 1 La dzz 34 -6.769163 1 La dyy
36 -6.771701 1 La dzz 31 -6.654843 1 La dxx
6 5.976372 1 La s 3 2.665982 1 La s
Vector 38 Occ=0.000000D+00 E= 3.186885D-01
MO Center= 4.2D-02, 9.9D-11, -1.7D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.108319 1 La fxxz 38 0.832053 1 La fxxy
33 0.814862 1 La dxz 46 -0.775027 1 La fzzz
44 -0.727385 1 La fyyz 15 0.643459 1 La pz
27 -0.462838 1 La dxz 21 0.422923 1 La dxz
45 -0.376675 1 La fyzz 63 -0.350247 2 N pz
Vector 39 Occ=0.000000D+00 E= 3.222830D-01
MO Center= 3.0D-02, -2.0D-09, 8.0D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.026420 1 La fxxy 45 -0.875816 1 La fyzz
14 0.840733 1 La py 32 0.825620 1 La dxy
43 -0.828133 1 La fyyy 39 -0.799725 1 La fxxz
26 -0.499110 1 La dxy 20 0.461629 1 La dxy
11 -0.357065 1 La py 46 0.356589 1 La fzzz
Vector 40 Occ=0.000000D+00 E= 4.213181D-01
MO Center= -3.6D-01, 1.3D-09, -5.6D-10, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.415258 1 La s 31 -2.377808 1 La dxx
28 -2.352753 1 La dyy 30 -1.713180 1 La dzz
4 -1.601849 1 La s 56 -1.558403 2 N s
25 1.327970 1 La dxx 60 1.210438 2 N s
19 -1.148967 1 La dxx 57 0.783635 2 N px
Vector 41 Occ=0.000000D+00 E= 4.307494D-01
MO Center= -1.9D-02, 1.2D-09, -5.0D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.267991 1 La dyz 23 -1.650704 1 La dyz
35 -1.076173 1 La dyz 28 1.055739 1 La dyy
30 -1.050418 1 La dzz 22 -0.767140 1 La dyy
24 0.765784 1 La dzz 34 -0.499027 1 La dyy
36 0.500356 1 La dzz 74 0.040845 2 N dyz
Vector 42 Occ=0.000000D+00 E= 4.317750D-01
MO Center= -5.0D-02, 5.7D-10, -2.4D-10, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.019499 1 La dyz 30 1.699759 1 La dzz
23 -1.469770 1 La dyz 5 -1.303424 1 La s
35 -0.957644 1 La dyz 24 -0.947213 1 La dzz
31 0.722505 1 La dxx 34 0.667298 1 La dyy
22 0.636637 1 La dyy 56 0.532002 2 N s
Vector 43 Occ=0.000000D+00 E= 4.603910D-01
MO Center= 5.4D-02, -4.7D-10, 2.0D-10, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.021886 1 La dxz 21 -2.063790 1 La dxz
33 -1.483618 1 La dxz 26 1.192928 1 La dxy
20 -0.814706 1 La dxy 32 -0.585679 1 La dxy
39 0.487364 1 La fxxz 15 0.377036 1 La pz
46 -0.257082 1 La fzzz 44 -0.253135 1 La fyyz
Vector 44 Occ=0.000000D+00 E= 4.631895D-01
MO Center= 5.3D-02, -5.3D-10, 2.1D-10, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 3.045511 1 La dxy 20 -2.055895 1 La dxy
32 -1.503066 1 La dxy 27 -1.202250 1 La dxz
21 0.811589 1 La dxz 33 0.593350 1 La dxz
38 0.520893 1 La fxxy 14 0.435493 1 La py
45 -0.294812 1 La fyzz 43 -0.290588 1 La fyyy
Vector 45 Occ=0.000000D+00 E= 5.617968D-01
MO Center= 1.5D+00, 1.0D-09, -4.1D-10, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -7.625750 2 N s 56 7.306874 2 N s
13 5.619464 1 La px 52 -3.118893 2 N s
4 2.587521 1 La s 42 -2.485306 1 La fxzz
40 -2.465515 1 La fxyy 10 -2.288473 1 La px
16 2.194343 1 La px 31 1.958342 1 La dxx
Vector 46 Occ=0.000000D+00 E= 6.454759D-01
MO Center= 1.4D+00, -3.0D-09, 1.2D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -12.004816 2 N s 13 11.048439 1 La px
25 4.730184 1 La dxx 57 4.489777 2 N px
40 -4.335144 1 La fxyy 42 -4.311399 1 La fxzz
10 -3.679360 1 La px 52 2.974714 2 N s
60 2.707301 2 N s 4 2.353401 1 La s
Vector 47 Occ=0.000000D+00 E= 6.900449D-01
MO Center= 2.2D+00, 4.6D-10, -3.7D-11, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.876573 2 N pz 63 -1.440773 2 N pz
27 -1.117530 1 La dxz 33 1.083848 1 La dxz
55 -0.801229 2 N pz 39 -0.739198 1 La fxxz
58 0.740703 2 N py 62 -0.568688 2 N py
18 0.540958 1 La pz 26 -0.441101 1 La dxy
Vector 48 Occ=0.000000D+00 E= 6.993525D-01
MO Center= 1.5D+00, 8.4D-08, -3.3D-08, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.964906 1 La px 40 -5.264048 1 La fxyy
42 -5.280502 1 La fxzz 56 -5.217281 2 N s
10 -4.130072 1 La px 25 3.595056 1 La dxx
5 -2.593510 1 La s 37 -2.602460 1 La fxxx
52 1.018443 2 N s 4 0.965611 1 La s
Vector 49 Occ=0.000000D+00 E= 7.048039D-01
MO Center= 2.2D+00, -8.0D-08, 3.2D-08, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.856634 2 N py 62 -1.424667 2 N py
26 -1.049765 1 La dxy 32 1.050970 1 La dxy
54 -0.813171 2 N py 38 -0.791076 1 La fxxy
59 -0.732831 2 N pz 63 0.562330 2 N pz
17 0.523857 1 La py 14 0.504317 1 La py
Vector 50 Occ=0.000000D+00 E= 7.808079D-01
MO Center= 5.0D-04, -6.4D-10, 2.5D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.411749 1 La py 43 -5.931315 1 La fyyy
45 -5.933715 1 La fyzz 38 -5.627492 1 La fxxy
15 -4.887209 1 La pz 11 -4.378097 1 La py
44 2.332022 1 La fyyz 46 2.336961 1 La fzzz
39 2.215874 1 La fxxz 12 1.723907 1 La pz
Vector 51 Occ=0.000000D+00 E= 7.829824D-01
MO Center= -7.3D-04, -3.2D-11, 4.1D-11, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 12.413128 1 La pz 44 -5.936573 1 La fyyz
46 -5.939038 1 La fzzz 39 -5.611505 1 La fxxz
14 4.887749 1 La py 12 -4.377576 1 La pz
43 -2.336977 1 La fyyy 45 -2.342256 1 La fyzz
38 -2.209555 1 La fxxy 11 -1.723697 1 La py
Vector 52 Occ=0.000000D+00 E= 8.972593D-01
MO Center= 1.9D+00, -7.3D-10, 2.9D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.289445 2 N dyz 41 -0.812761 1 La fxyz
73 0.602844 2 N dyy 75 -0.602839 2 N dzz
40 -0.379979 1 La fxyy 42 0.379988 1 La fxzz
29 -0.274266 1 La dyz 28 -0.128206 1 La dyy
30 0.128251 1 La dzz 23 0.112717 1 La dyz
Vector 53 Occ=0.000000D+00 E= 9.035683D-01
MO Center= 1.9D+00, -2.4D-09, 9.7D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.205657 2 N dyz 41 -0.754044 1 La fxyz
75 0.686552 2 N dzz 42 -0.653342 1 La fxzz
13 0.624340 1 La px 73 -0.602866 2 N dyy
5 -0.273468 1 La s 56 -0.265896 2 N s
29 -0.253414 1 La dyz 28 0.228265 1 La dyy
Vector 54 Occ=0.000000D+00 E= 9.775296D-01
MO Center= -2.1D-01, -3.7D-10, 1.6D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 20.203639 1 La px 5 13.278760 1 La s
37 -8.694122 1 La fxxx 40 -8.555640 1 La fxyy
42 -8.535921 1 La fxzz 10 -7.329483 1 La px
60 -5.342759 2 N s 28 -2.833504 1 La dyy
30 -2.830058 1 La dzz 25 -2.322401 1 La dxx
Vector 55 Occ=0.000000D+00 E= 1.024947D+00
MO Center= 3.6D-01, -2.2D-11, -9.5D-12, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 22.726341 1 La s 25 -7.696188 1 La dxx
28 -7.082523 1 La dyy 30 -7.090055 1 La dzz
3 -6.520698 1 La s 13 -6.401559 1 La px
31 -4.059134 1 La dxx 34 -3.746474 1 La dyy
36 -3.745796 1 La dzz 6 2.742277 1 La s
Vector 56 Occ=0.000000D+00 E= 1.151482D+00
MO Center= 1.6D+00, 3.4D-10, -1.3D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.118629 1 La fxxz 72 1.997732 2 N dxz
27 1.160874 1 La dxz 59 -0.857244 2 N pz
38 0.836237 1 La fxxy 71 0.788513 2 N dxy
26 0.458202 1 La dxy 15 -0.398520 1 La pz
58 -0.338358 2 N py 33 -0.307949 1 La dxz
Vector 57 Occ=0.000000D+00 E= 1.159051D+00
MO Center= 1.6D+00, 1.6D-09, -6.2D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.108145 1 La fxxy 71 1.997928 2 N dxy
26 1.158322 1 La dxy 58 -0.867324 2 N py
39 -0.832089 1 La fxxz 72 -0.788591 2 N dxz
27 -0.457195 1 La dxz 14 -0.388299 1 La py
59 0.342337 2 N pz 32 -0.310364 1 La dxy
Vector 58 Occ=0.000000D+00 E= 1.616919D+00
MO Center= 1.5D+00, -9.5D-11, 3.6D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 9.440400 2 N s 4 -7.110865 1 La s
3 4.573439 1 La s 57 -4.258587 2 N px
52 -2.520584 2 N s 13 -2.454942 1 La px
37 -2.233078 1 La fxxx 25 -2.183814 1 La dxx
73 -1.954667 2 N dyy 75 -1.943749 2 N dzz
Vector 59 Occ=0.000000D+00 E= 1.961636D+00
MO Center= 2.0D+00, 1.0D-10, -3.9D-11, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 11.197223 2 N s 60 -4.572310 2 N s
73 -3.251466 2 N dyy 75 -3.251999 2 N dzz
70 -3.107835 2 N dxx 52 -2.463580 2 N s
16 1.216342 1 La px 5 0.949529 1 La s
31 0.934321 1 La dxx 4 0.886849 1 La s
Vector 60 Occ=0.000000D+00 E= 3.599896D+00
MO Center= 2.0D+00, 2.3D-12, -2.1D-12, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.504499 2 N pz 51 -1.208114 2 N pz
59 -1.009742 2 N pz 54 0.593851 2 N py
63 0.551972 2 N pz 50 -0.476863 2 N py
58 -0.398562 2 N py 15 0.344542 1 La pz
33 -0.338837 1 La dxz 27 0.325659 1 La dxz
Vector 61 Occ=0.000000D+00 E= 3.623643D+00
MO Center= 2.0D+00, -3.1D-10, 1.2D-10, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.500932 2 N py 50 -1.209539 2 N py
58 -1.004358 2 N py 55 -0.592443 2 N pz
62 0.548939 2 N py 51 0.477426 2 N pz
59 0.396437 2 N pz 14 0.340985 1 La py
32 -0.336554 1 La dxy 26 0.322507 1 La dxy
Vector 62 Occ=0.000000D+00 E= 3.697513D+00
MO Center= 1.9D+00, 2.8D-10, -1.2D-10, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.643359 1 La px 4 1.785345 1 La s
53 -1.721657 2 N px 37 -1.306115 1 La fxxx
49 1.311450 2 N px 57 1.042493 2 N px
10 -0.845098 1 La px 40 -0.797597 1 La fxyy
42 -0.796846 1 La fxzz 60 -0.728632 2 N s
Vector 63 Occ=0.000000D+00 E= 4.316271D+00
MO Center= -1.3D-02, -5.2D-12, 4.4D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 38.781295 1 La s 3 -21.420803 1 La s
5 12.772193 1 La s 22 -10.553431 1 La dyy
24 -10.553909 1 La dzz 19 -10.407202 1 La dxx
2 -4.930811 1 La s 28 -4.528665 1 La dyy
30 -4.528624 1 La dzz 25 -4.181019 1 La dxx
Vector 64 Occ=0.000000D+00 E= 4.551060D+00
MO Center= 2.0D+00, -3.2D-10, 1.3D-10, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.427978 2 N dyz 74 -0.685644 2 N dyz
67 0.667643 2 N dyy 69 -0.667641 2 N dzz
73 -0.320570 2 N dyy 75 0.320567 2 N dzz
41 0.197238 1 La fxyz 40 0.092219 1 La fxyy
42 -0.092216 1 La fxzz 29 0.065214 1 La dyz
Vector 65 Occ=0.000000D+00 E= 4.563088D+00
MO Center= 2.0D+00, -7.9D-10, 3.1D-10, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.333643 2 N dyz 69 0.742477 2 N dzz
67 -0.683747 2 N dyy 74 -0.639568 2 N dyz
75 -0.387851 2 N dzz 73 0.296115 2 N dyy
4 0.185733 1 La s 56 0.186541 2 N s
41 0.183772 1 La fxyz 5 0.174131 1 La s
Vector 66 Occ=0.000000D+00 E= 4.679918D+00
MO Center= 2.0D+00, 3.0D-10, -1.2D-10, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.859444 2 N dxz 72 -1.172211 2 N dxz
65 0.733882 2 N dxy 39 -0.465178 1 La fxxz
71 -0.462646 2 N dxy 27 -0.425231 1 La dxz
15 -0.314362 1 La pz 59 0.293515 2 N pz
38 -0.183596 1 La fxxy 26 -0.167829 1 La dxy
Vector 67 Occ=0.000000D+00 E= 4.700319D+00
MO Center= 2.0D+00, 8.1D-10, -3.2D-10, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.859504 2 N dxy 71 -1.170410 2 N dxy
66 -0.733905 2 N dxz 38 -0.463926 1 La fxxy
72 0.461935 2 N dxz 26 -0.423999 1 La dxy
14 -0.313391 1 La py 58 0.293297 2 N py
39 0.183101 1 La fxxz 27 0.167343 1 La dxz
Vector 68 Occ=0.000000D+00 E= 4.969258D+00
MO Center= 2.0D+00, -1.1D-10, 4.8D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 4.360336 2 N s 13 -2.305094 1 La px
5 1.954882 1 La s 57 -1.924271 2 N px
25 -1.856343 1 La dxx 64 -1.206013 2 N dxx
73 -1.170447 2 N dyy 52 -1.136527 2 N s
75 -1.138076 2 N dzz 19 -0.770036 1 La dxx
Vector 69 Occ=0.000000D+00 E= 1.242503D+01
MO Center= 2.0D+00, -2.1D-11, -2.0D-11, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 7.026118 2 N s 56 5.752492 2 N s
64 -3.199443 2 N dxx 67 -3.198549 2 N dyy
69 -3.198255 2 N dzz 70 -2.430395 2 N dxx
73 -2.435551 2 N dyy 75 -2.435671 2 N dzz
60 -1.988219 2 N s 48 -1.845904 2 N s
Vector 70 Occ=0.000000D+00 E= 1.325642D+01
MO Center= -2.9D-02, 1.8D-11, -7.2D-12, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.560175 1 La py 38 -2.856106 1 La fxxy
43 -2.852719 1 La fyyy 45 -2.852730 1 La fyzz
8 -2.609113 1 La py 15 -1.800505 1 La pz
11 1.693003 1 La py 39 1.127683 1 La fxxz
44 1.126331 1 La fyyz 46 1.126352 1 La fzzz
Vector 71 Occ=0.000000D+00 E= 1.325869D+01
MO Center= -2.9D-02, 7.5D-12, 1.9D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 4.559467 1 La pz 39 -2.855869 1 La fxxz
44 -2.852360 1 La fyyz 46 -2.852363 1 La fzzz
9 -2.609153 1 La pz 14 1.800224 1 La py
12 1.693217 1 La pz 38 -1.127589 1 La fxxy
43 -1.126203 1 La fyyy 45 -1.126210 1 La fyzz
Vector 72 Occ=0.000000D+00 E= 1.340381D+01
MO Center= -2.1D-02, -5.3D-12, 8.3D-12, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 6.801327 1 La px 40 -3.774729 1 La fxyy
42 -3.774800 1 La fxzz 37 -3.658363 1 La fxxx
7 -2.809122 1 La px 5 1.152763 1 La s
10 1.148308 1 La px 60 -1.002915 2 N s
61 0.356069 2 N px 52 -0.322394 2 N s
Vector 73 Occ=0.000000D+00 E= 1.728220D+01
MO Center= -3.0D-02, 7.3D-13, 5.1D-13, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 32.686033 1 La s 3 -14.554907 1 La s
2 -11.001030 1 La s 19 -9.110939 1 La dxx
22 -9.142580 1 La dyy 24 -9.142591 1 La dzz
1 6.827884 1 La s 5 6.262912 1 La s
28 -2.326592 1 La dyy 30 -2.326587 1 La dzz
Vector 74 Occ=0.000000D+00 E= 3.543610D+01
MO Center= -2.9D-02, 6.9D-15, -5.4D-16, r^2= 8.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 15.036159 1 La s 2 -6.705514 1 La s
3 -6.380242 1 La s 1 5.620124 1 La s
19 -4.217139 1 La dxx 22 -4.228989 1 La dyy
24 -4.228990 1 La dzz 5 2.583470 1 La s
28 -0.972681 1 La dyy 30 -0.972680 1 La dzz
Vector 75 Occ=0.000000D+00 E= 4.889759D+01
MO Center= 2.0D+00, 5.4D-13, 4.2D-13, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.283436 2 N s 52 5.222454 2 N s
48 -4.332068 2 N s 47 2.611312 2 N s
70 -2.484589 2 N dxx 64 -2.466315 2 N dxx
67 -2.469767 2 N dyy 69 -2.469931 2 N dzz
73 -2.471994 2 N dyy 75 -2.471945 2 N dzz
Line search:
step= 1.00 grad=-4.3D-08 hess= 3.1D-08 energy= -85.973337 mode=accept
new step= 1.00 predicted energy= -85.973337
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 4
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 La 57.0000 -0.02860383 0.00000000 0.00000000
2 N 7.0000 2.00211164 0.00000000 0.00000000
Atomic Mass
-----------
La 138.906100
N 14.003070
Effective nuclear repulsion energy (a.u.) 103.9740553834
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
23.4030532650 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=La1N1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
La Def2-TZVP 14 46 6s4p3d1f
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 17
Alpha electrons : 9
Beta electrons : 8
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 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
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
La 1.95 123 11.0 590
N 0.65 49 12.0 434
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=pbe formula=La1N1 charge=1 mult=2
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-08
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -85.9733365309 4.45D-04 1.17D-04 152.6
Total DFT energy = -85.973336530919
One electron energy = -163.188636087577
Coulomb energy = 68.072524805155
Exchange-Corr. energy = -10.922393831268
Nuclear repulsion energy = 20.065168582771
Numeric. integr. density = 16.999998447210
Total iterative time = 0.6s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.415238D+01
MO Center= 2.0D+00, -6.2D-12, 2.3D-12, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.559310 2 N s 48 0.456567 2 N s
56 0.047586 2 N s 52 0.026658 2 N s
Vector 2 Occ=1.000000D+00 E=-1.642533D+00
MO Center= -2.3D-02, -7.2D-11, 3.1D-11, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.048843 1 La s 3 -0.978520 1 La s
1 -0.482003 1 La s 4 -0.352624 1 La s
Vector 3 Occ=1.000000D+00 E=-1.036939D+00
MO Center= 2.8D-01, -8.6D-10, 3.4D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.469879 1 La px 7 0.306344 1 La px
52 0.199124 2 N s 56 0.102129 2 N s
13 0.072630 1 La px 48 -0.068366 2 N s
53 -0.062399 2 N px 40 0.049624 1 La fxyy
2 0.045603 1 La s 47 -0.045524 2 N s
Vector 4 Occ=1.000000D+00 E=-1.022780D+00
MO Center= -3.1D-02, 1.4D-09, -5.4D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.472923 1 La py 8 0.322735 1 La py
12 -0.186665 1 La pz 14 0.163926 1 La py
9 -0.127385 1 La pz 15 -0.064703 1 La pz
Vector 5 Occ=1.000000D+00 E=-1.013040D+00
MO Center= -3.4D-02, -9.1D-11, 3.7D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.470570 1 La pz 9 0.322993 1 La pz
11 0.185737 1 La py 15 0.171640 1 La pz
8 0.127487 1 La py 14 0.067747 1 La py
Vector 6 Occ=1.000000D+00 E=-7.533035D-01
MO Center= 1.5D+00, -3.0D-09, 1.2D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.568381 2 N s 56 0.306281 2 N s
10 -0.255986 1 La px 3 -0.189725 1 La s
48 -0.182383 2 N s 7 -0.160905 1 La px
2 0.154383 1 La s 47 -0.120188 2 N s
19 0.101241 1 La dxx 13 -0.095141 1 La px
Vector 7 Occ=1.000000D+00 E=-4.321402D-01
MO Center= 1.6D+00, -1.0D-08, 4.0D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.357384 2 N py 20 0.352250 1 La dxy
58 0.322944 2 N py 26 0.254098 1 La dxy
50 0.237846 2 N py 55 -0.141062 2 N pz
21 -0.139035 1 La dxz 59 -0.127468 2 N pz
27 -0.100294 1 La dxz 38 0.096032 1 La fxxy
Vector 8 Occ=1.000000D+00 E=-3.926096D-01
MO Center= 1.5D+00, -1.6D-10, -2.3D-11, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.411030 1 La dxz 55 0.329721 2 N pz
27 0.310265 1 La dxz 59 0.305577 2 N pz
51 0.223210 2 N pz 20 0.162237 1 La dxy
54 0.130143 2 N py 26 0.122464 1 La dxy
58 0.120613 2 N py 39 0.091926 1 La fxxz
Vector 9 Occ=1.000000D+00 E=-3.783310D-01
MO Center= 1.4D+00, 1.4D-08, -5.3D-09, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.368313 2 N px 19 -0.323700 1 La dxx
57 0.270033 2 N px 25 -0.263404 1 La dxx
49 0.250953 2 N px 56 0.208886 2 N s
22 0.174155 1 La dyy 3 0.168229 1 La s
24 0.165609 1 La dzz 60 0.147876 2 N s
Vector 10 Occ=0.000000D+00 E=-2.896113D-01
MO Center= -8.5D-02, -9.1D-09, 3.6D-09, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.568583 1 La dyz 29 0.485416 1 La dyz
5 -0.364650 1 La s 28 -0.344338 1 La dyy
22 -0.336586 1 La dyy 3 0.296328 1 La s
24 0.271859 1 La dzz 2 -0.222663 1 La s
30 0.175115 1 La dzz 35 0.159468 1 La dyz
Vector 11 Occ=0.000000D+00 E=-2.877690D-01
MO Center= -4.6D-02, -3.2D-09, 1.3D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.688992 1 La dyz 29 0.582362 1 La dyz
22 0.321972 1 La dyy 24 -0.321997 1 La dzz
28 0.272124 1 La dyy 30 -0.272189 1 La dzz
35 0.192126 1 La dyz 34 0.089770 1 La dyy
36 -0.089792 1 La dzz 41 -0.052492 1 La fxyz
Vector 12 Occ=0.000000D+00 E=-2.807075D-01
MO Center= -2.7D-01, -3.3D-09, 1.2D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.750091 1 La s 3 -0.528009 1 La s
2 0.404701 1 La s 23 0.302234 1 La dyz
30 0.279358 1 La dzz 29 0.245928 1 La dyz
24 0.224294 1 La dzz 13 -0.198553 1 La px
4 -0.181594 1 La s 1 -0.177700 1 La s
Vector 13 Occ=0.000000D+00 E=-2.371441D-01
MO Center= -2.5D-01, -7.3D-09, 2.9D-09, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.744414 1 La dxy 26 0.687828 1 La dxy
14 -0.410787 1 La py 32 0.401163 1 La dxy
11 0.301029 1 La py 21 -0.293825 1 La dxz
27 -0.271490 1 La dxz 58 -0.216705 2 N py
54 -0.181771 2 N py 15 0.162141 1 La pz
Vector 14 Occ=0.000000D+00 E=-2.242371D-01
MO Center= -2.6D-01, 2.0D-09, -6.1D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.670057 1 La dxz 27 0.633059 1 La dxz
15 -0.493615 1 La pz 33 0.433416 1 La dxz
12 0.360455 1 La pz 20 0.264476 1 La dxy
26 0.249872 1 La dxy 18 -0.221500 1 La pz
59 -0.221014 2 N pz 14 -0.194832 1 La py
Vector 15 Occ=0.000000D+00 E=-1.871109D-01
MO Center= -1.0D+00, 3.8D-09, -1.7D-09, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.678154 1 La s 60 -0.516661 2 N s
10 0.399780 1 La px 31 0.394328 1 La dxx
16 -0.375392 1 La px 61 0.237312 2 N px
57 0.229613 2 N px 30 -0.207818 1 La dzz
28 -0.198887 1 La dyy 6 0.190644 1 La s
Vector 16 Occ=0.000000D+00 E=-1.631223D-01
MO Center= 2.2D-01, 7.3D-09, -2.9D-09, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.931844 1 La py 17 0.863607 1 La py
11 -0.581725 1 La py 38 -0.431602 1 La fxxy
15 -0.367808 1 La pz 18 -0.340869 1 La pz
20 0.329061 1 La dxy 26 0.285256 1 La dxy
45 -0.264472 1 La fyzz 43 -0.259047 1 La fyyy
Vector 17 Occ=0.000000D+00 E=-1.538425D-01
MO Center= 3.0D-01, -3.6D-09, 1.2D-09, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.878402 1 La pz 15 0.805120 1 La pz
12 -0.509265 1 La pz 39 -0.423679 1 La fxxz
21 0.385850 1 La dxz 17 0.346710 1 La py
27 0.340655 1 La dxz 14 0.317779 1 La py
33 0.231943 1 La dxz 46 -0.215627 1 La fzzz
Vector 18 Occ=0.000000D+00 E=-1.010383D-01
MO Center= 1.8D+00, -1.9D-08, 7.4D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.818394 1 La s 16 1.431299 1 La px
60 -1.317197 2 N s 5 1.104353 1 La s
13 0.777627 1 La px 4 -0.601640 1 La s
36 -0.562307 1 La dzz 34 -0.527012 1 La dyy
28 -0.451616 1 La dyy 30 -0.438757 1 La dzz
Vector 19 Occ=0.000000D+00 E=-7.465504D-02
MO Center= -1.5D+00, -4.0D-09, 1.5D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.715792 1 La s 60 2.341180 2 N s
31 -2.178091 1 La dxx 16 -1.517584 1 La px
4 -1.258256 1 La s 36 -0.986777 1 La dzz
34 -0.976928 1 La dyy 25 -0.882114 1 La dxx
28 -0.720924 1 La dyy 30 -0.716383 1 La dzz
Vector 20 Occ=0.000000D+00 E=-3.924873D-02
MO Center= -3.6D-03, 2.3D-08, -9.0D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.044374 1 La dxy 33 -0.806923 1 La dxz
26 -0.736890 1 La dxy 20 -0.456096 1 La dxy
27 0.290854 1 La dxz 21 0.180023 1 La dxz
17 0.123498 1 La py 62 -0.089225 2 N py
38 -0.080066 1 La fxxy 58 -0.059263 2 N py
Vector 21 Occ=0.000000D+00 E=-3.479795D-02
MO Center= -5.3D-02, 1.2D-09, -4.1D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.108549 1 La dxz 32 0.832253 1 La dxy
27 -0.765412 1 La dxz 21 -0.457661 1 La dxz
26 -0.302111 1 La dxy 20 -0.180640 1 La dxy
18 0.157666 1 La pz 63 -0.148093 2 N pz
39 -0.089036 1 La fxxz 17 0.062231 1 La py
Vector 22 Occ=0.000000D+00 E=-3.297645D-02
MO Center= -2.8D-02, 1.4D-09, -5.7D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.517119 1 La dyz 34 0.697721 1 La dyy
36 -0.699355 1 La dzz 29 -0.590348 1 La dyz
23 -0.400986 1 La dyz 28 -0.272138 1 La dyy
30 0.271509 1 La dzz 22 -0.184587 1 La dyy
24 0.184658 1 La dzz
Vector 23 Occ=0.000000D+00 E=-3.294460D-02
MO Center= -2.5D-02, 1.5D-09, -5.7D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.395787 1 La dyz 34 -0.866636 1 La dyy
36 0.649143 1 La dzz 29 -0.543049 1 La dyz
23 -0.368679 1 La dyz 30 -0.336497 1 La dzz
28 0.253249 1 La dyy 22 0.204994 1 La dyy
24 -0.195366 1 La dzz 5 0.193233 1 La s
Vector 24 Occ=0.000000D+00 E=-4.178882D-03
MO Center= -8.4D-01, -1.0D-08, 4.1D-09, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.811598 2 N s 6 1.263849 1 La s
56 -1.211494 2 N s 36 -1.204560 1 La dzz
34 -1.165916 1 La dyy 61 -1.051303 2 N px
25 -0.897636 1 La dxx 4 -0.892962 1 La s
13 0.816653 1 La px 16 -0.605951 1 La px
Vector 25 Occ=0.000000D+00 E= 1.190702D-02
MO Center= 2.3D+00, -1.3D-08, 5.3D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.348437 1 La s 4 -3.589806 1 La s
6 3.293109 1 La s 60 -2.800099 2 N s
36 -2.514417 1 La dzz 34 -2.478287 1 La dyy
25 -2.135548 1 La dxx 61 1.963491 2 N px
31 -1.870374 1 La dxx 28 -1.550330 1 La dyy
Vector 26 Occ=0.000000D+00 E= 4.599380D-02
MO Center= 1.7D+00, -1.2D-07, 4.9D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -2.394956 2 N py 32 2.313684 1 La dxy
17 1.463610 1 La py 63 0.945305 2 N pz
33 -0.913226 1 La dxz 14 -0.605074 1 La py
18 -0.577696 1 La pz 58 0.458023 2 N py
11 0.314712 1 La py 26 -0.287349 1 La dxy
Vector 27 Occ=0.000000D+00 E= 5.242152D-02
MO Center= 1.2D+00, 1.3D-07, -5.4D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.690592 1 La s 6 5.688533 1 La s
4 -4.772058 1 La s 34 -3.539368 1 La dyy
36 -3.548530 1 La dzz 60 -2.847825 2 N s
31 -2.470162 1 La dxx 28 -2.356565 1 La dyy
30 -2.353328 1 La dzz 25 -2.106505 1 La dxx
Vector 28 Occ=0.000000D+00 E= 5.359767D-02
MO Center= 1.7D+00, -5.0D-11, 1.4D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 -2.402759 2 N pz 33 2.266307 1 La dxz
18 1.460403 1 La pz 62 -0.948384 2 N py
32 0.894526 1 La dxy 15 -0.671103 1 La pz
17 0.576431 1 La py 59 0.494422 2 N pz
12 0.342413 1 La pz 27 -0.289082 1 La dxz
Vector 29 Occ=0.000000D+00 E= 6.715069D-02
MO Center= 3.0D-02, 3.6D-08, -1.4D-08, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.752563 1 La py 11 -2.959443 1 La py
15 -2.665351 1 La pz 38 -2.337700 1 La fxxy
45 -2.167305 1 La fyzz 43 -2.152207 1 La fyyy
12 1.168142 1 La pz 39 0.922730 1 La fxxz
46 0.858939 1 La fzzz 44 0.827196 1 La fyyz
Vector 30 Occ=0.000000D+00 E= 7.031911D-02
MO Center= 1.4D-02, -2.0D-08, 8.8D-09, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.676487 2 N s 31 -5.291343 1 La dxx
5 4.674319 1 La s 4 -4.125281 1 La s
16 -3.428585 1 La px 6 3.333806 1 La s
56 -2.974661 2 N s 34 -2.351714 1 La dyy
36 -2.348549 1 La dzz 28 -2.059471 1 La dyy
Vector 31 Occ=0.000000D+00 E= 7.227291D-02
MO Center= 5.9D-02, 7.0D-10, -9.1D-10, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.786527 1 La pz 12 -2.973425 1 La pz
14 2.678745 1 La py 39 -2.354306 1 La fxxz
46 -2.174871 1 La fzzz 44 -2.158812 1 La fyyz
11 -1.173656 1 La py 38 -0.929280 1 La fxxy
45 -0.882322 1 La fyzz 43 -0.848385 1 La fyyy
Vector 32 Occ=0.000000D+00 E= 2.373492D-01
MO Center= 1.4D-01, 5.2D-10, -2.3D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 4.117403 1 La px 5 3.062794 1 La s
60 -2.565477 2 N s 41 -2.436490 1 La fxyz
42 -2.386474 1 La fxzz 10 -1.631713 1 La px
37 -1.376659 1 La fxxx 61 0.966363 2 N px
16 0.613088 1 La px 4 -0.572602 1 La s
Vector 33 Occ=0.000000D+00 E= 2.380948D-01
MO Center= 5.6D-02, 1.2D-09, -4.9D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.753612 1 La fxyz 40 1.287864 1 La fxyy
42 -1.288626 1 La fxzz 74 0.135104 2 N dyz
73 0.063196 2 N dyy 75 -0.063217 2 N dzz
Vector 34 Occ=0.000000D+00 E= 2.413242D-01
MO Center= -2.9D-02, -7.9D-10, 3.4D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.161119 1 La fyzz 44 -0.974931 1 La fyyz
43 -0.751362 1 La fyyy 46 0.255927 1 La fzzz
15 0.130430 1 La pz 14 0.058207 1 La py
12 -0.052844 1 La pz 39 -0.034973 1 La fxxz
Vector 35 Occ=0.000000D+00 E= 2.413248D-01
MO Center= -2.9D-02, -3.8D-10, 1.2D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.207315 1 La fyyz 45 0.871189 1 La fyzz
46 -0.705138 1 La fzzz 43 -0.359650 1 La fyyy
14 0.126207 1 La py 15 -0.056123 1 La pz
11 -0.051041 1 La py 38 -0.026583 1 La fxxy
Vector 36 Occ=0.000000D+00 E= 2.473331D-01
MO Center= 7.0D-01, 1.7D-10, -2.8D-11, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 12.176062 1 La px 5 11.277261 1 La s
60 -6.968795 2 N s 10 -4.821547 1 La px
37 -4.086481 1 La fxxx 40 -3.702108 1 La fxyy
4 -2.947196 1 La s 42 -2.810769 1 La fxzz
61 2.663898 2 N px 16 1.625527 1 La px
Vector 37 Occ=0.000000D+00 E= 2.999167D-01
MO Center= -4.2D-02, -1.0D-09, 4.2D-10, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.709481 1 La s 4 -16.283678 1 La s
25 -9.257482 1 La dxx 28 -8.525556 1 La dyy
30 -8.531913 1 La dzz 34 -6.848240 1 La dyy
36 -6.840139 1 La dzz 31 -6.685092 1 La dxx
6 6.028728 1 La s 3 2.708516 1 La s
Vector 38 Occ=0.000000D+00 E= 3.037129D-01
MO Center= 5.4D-02, 9.1D-10, -3.6D-10, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.140786 1 La fxxy 39 -0.844990 1 La fxxz
32 0.813643 1 La dxy 45 -0.737379 1 La fyzz
43 -0.723933 1 La fyyy 14 0.556124 1 La py
26 -0.392008 1 La dxy 62 -0.393227 2 N py
20 0.321432 1 La dxy 33 -0.321155 1 La dxz
Vector 39 Occ=0.000000D+00 E= 3.175752D-01
MO Center= 4.7D-02, 5.4D-11, 1.3D-12, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.125016 1 La fxxz 38 0.838768 1 La fxxy
33 0.809678 1 La dxz 46 -0.750851 1 La fzzz
44 -0.741196 1 La fyyz 15 0.604165 1 La pz
27 -0.436306 1 La dxz 21 0.389309 1 La dxz
63 -0.363553 2 N pz 32 0.319588 1 La dxy
Vector 40 Occ=0.000000D+00 E= 4.198927D-01
MO Center= -3.8D-01, 8.3D-10, -3.6D-10, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.304983 1 La s 31 -2.386186 1 La dxx
28 -2.159364 1 La dyy 30 -1.879502 1 La dzz
4 -1.572261 1 La s 56 -1.422372 2 N s
25 1.407819 1 La dxx 19 -1.180122 1 La dxx
60 1.157007 2 N s 57 0.780640 2 N px
Vector 41 Occ=0.000000D+00 E= 4.296180D-01
MO Center= -2.1D-02, 1.5D-09, -5.9D-10, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.287393 1 La dyz 23 -1.665182 1 La dyz
35 -1.087714 1 La dyz 28 1.043235 1 La dyy
30 -1.037977 1 La dzz 22 -0.758525 1 La dyy
24 0.756566 1 La dzz 34 -0.494751 1 La dyy
36 0.494911 1 La dzz 74 0.051614 2 N dyz
Vector 42 Occ=0.000000D+00 E= 4.298572D-01
MO Center= -2.6D-02, 1.6D-09, -6.2D-10, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.064532 1 La dyz 23 -1.503034 1 La dyz
30 1.317431 1 La dzz 35 -0.981769 1 La dyz
28 -0.952630 1 La dyy 24 -0.895006 1 La dzz
22 0.757664 1 La dyy 34 0.543756 1 La dyy
36 -0.535741 1 La dzz 5 -0.295471 1 La s
Vector 43 Occ=0.000000D+00 E= 4.490417D-01
MO Center= 5.2D-02, -9.2D-10, 3.6D-10, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.984531 1 La dxy 20 -2.067727 1 La dxy
32 -1.470957 1 La dxy 27 -1.178010 1 La dxz
21 0.816143 1 La dxz 33 0.580594 1 La dxz
38 0.378581 1 La fxxy 14 0.298594 1 La py
43 -0.206680 1 La fyyy 45 -0.203752 1 La fyzz
Vector 44 Occ=0.000000D+00 E= 4.591085D-01
MO Center= 5.5D-02, -9.2D-10, 3.9D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.007284 1 La dxz 21 -2.067173 1 La dxz
33 -1.476294 1 La dxz 26 1.186991 1 La dxy
20 -0.815924 1 La dxy 32 -0.582701 1 La dxy
39 0.448019 1 La fxxz 15 0.354643 1 La pz
44 -0.243032 1 La fyyz 46 -0.239518 1 La fzzz
Vector 45 Occ=0.000000D+00 E= 5.448902D-01
MO Center= 1.5D+00, -1.2D-08, 4.9D-09, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 8.128018 2 N s 60 -7.883828 2 N s
13 4.879729 1 La px 52 -3.309389 2 N s
4 2.397160 1 La s 16 2.278936 1 La px
40 -2.224763 1 La fxyy 42 -2.198699 1 La fxzz
31 2.086602 1 La dxx 10 -2.049449 1 La px
Vector 46 Occ=0.000000D+00 E= 6.338396D-01
MO Center= 1.5D+00, 1.3D-08, -5.2D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -10.965820 2 N s 13 10.598147 1 La px
25 4.519859 1 La dxx 57 4.495475 2 N px
42 -4.128770 1 La fxzz 40 -4.074661 1 La fxyy
10 -3.533033 1 La px 52 2.638593 2 N s
4 2.361953 1 La s 60 2.104443 2 N s
Vector 47 Occ=0.000000D+00 E= 6.530148D-01
MO Center= 2.1D+00, -2.8D-08, 1.1D-08, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.901341 2 N py 62 -1.483065 2 N py
26 -1.235442 1 La dxy 32 1.156663 1 La dxy
54 -0.779489 2 N py 59 -0.750473 2 N pz
38 -0.701850 1 La fxxy 63 0.585377 2 N pz
17 0.568534 1 La py 27 0.487638 1 La dxz
Vector 48 Occ=0.000000D+00 E= 6.789713D-01
MO Center= 2.2D+00, -2.8D-09, 1.2D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.887126 2 N pz 63 -1.454556 2 N pz
27 -1.161860 1 La dxz 33 1.108970 1 La dxz
55 -0.793742 2 N pz 58 0.744863 2 N py
39 -0.718608 1 La fxxz 62 -0.574124 2 N py
18 0.551455 1 La pz 26 -0.458595 1 La dxy
Vector 49 Occ=0.000000D+00 E= 6.888624D-01
MO Center= 1.4D+00, 2.4D-08, -9.6D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 11.348395 1 La px 56 -6.066250 2 N s
40 -5.430130 1 La fxyy 42 -5.419702 1 La fxzz
10 -4.243631 1 La px 25 3.848858 1 La dxx
5 -2.661898 1 La s 37 -2.561322 1 La fxxx
52 1.242743 2 N s 60 1.162860 2 N s
Vector 50 Occ=0.000000D+00 E= 7.754476D-01
MO Center= 1.5D-03, 1.5D-09, -5.8D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.430168 1 La py 43 -5.945983 1 La fyyy
45 -5.950769 1 La fyzz 38 -5.588467 1 La fxxy
15 -4.906220 1 La pz 11 -4.385971 1 La py
44 2.339876 1 La fyyz 46 2.349865 1 La fzzz
39 2.205782 1 La fxxz 12 1.731154 1 La pz
Vector 51 Occ=0.000000D+00 E= 7.833967D-01
MO Center= -3.1D-04, 4.9D-10, -1.5D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 12.412469 1 La pz 44 -5.935513 1 La fyyz
46 -5.940227 1 La fzzz 39 -5.603034 1 La fxxz
14 4.899235 1 La py 12 -4.377711 1 La pz
43 -2.341651 1 La fyyy 45 -2.351681 1 La fyzz
38 -2.211533 1 La fxxy 11 -1.727895 1 La py
Vector 52 Occ=0.000000D+00 E= 8.544712D-01
MO Center= 1.9D+00, 4.5D-09, -1.8D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.285033 2 N dyz 41 -0.849716 1 La fxyz
73 0.600553 2 N dyy 75 -0.600599 2 N dzz
40 -0.397048 1 La fxyy 42 0.397205 1 La fxzz
29 -0.294823 1 La dyz 28 -0.137813 1 La dyy
30 0.137772 1 La dzz 23 0.125845 1 La dyz
Vector 53 Occ=0.000000D+00 E= 8.552203D-01
MO Center= 1.9D+00, 3.8D-09, -1.5D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.198779 2 N dyz 13 -1.025081 1 La px
40 0.819978 1 La fxyy 41 -0.791316 1 La fxyz
73 -0.757145 2 N dyy 56 0.695304 2 N s
75 0.525351 2 N dzz 5 0.404292 1 La s
10 0.336909 1 La px 25 -0.332356 1 La dxx
Vector 54 Occ=0.000000D+00 E= 9.712896D-01
MO Center= -8.9D-02, 6.4D-10, -2.4D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 20.891190 1 La px 5 10.888923 1 La s
37 -8.889922 1 La fxxx 40 -8.804377 1 La fxyy
42 -8.836820 1 La fxzz 10 -7.560813 1 La px
60 -5.475127 2 N s 28 -2.092508 1 La dyy
30 -2.100590 1 La dzz 61 1.692963 2 N px
Vector 55 Occ=0.000000D+00 E= 1.018956D+00
MO Center= 2.4D-01, 5.4D-11, -4.3D-11, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 24.003143 1 La s 25 -7.956005 1 La dxx
28 -7.345919 1 La dyy 30 -7.347090 1 La dzz
3 -6.624994 1 La s 13 -4.511707 1 La px
31 -4.100739 1 La dxx 34 -3.898767 1 La dyy
36 -3.896653 1 La dzz 6 2.824714 1 La s
Vector 56 Occ=0.000000D+00 E= 1.114885D+00
MO Center= 1.6D+00, 3.8D-10, -1.5D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.202951 1 La fxxy 71 1.992777 2 N dxy
26 1.178611 1 La dxy 39 -0.869520 1 La fxxz
58 -0.850310 2 N py 72 -0.786563 2 N dxz
14 -0.509909 1 La py 27 -0.465206 1 La dxz
59 0.335623 2 N pz 32 -0.309968 1 La dxy
Vector 57 Occ=0.000000D+00 E= 1.142886D+00
MO Center= 1.6D+00, -1.3D-09, 5.0D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.144579 1 La fxxz 72 1.996540 2 N dxz
27 1.165799 1 La dxz 59 -0.853248 2 N pz
38 0.846481 1 La fxxy 71 0.788049 2 N dxy
26 0.460149 1 La dxy 15 -0.432313 1 La pz
58 -0.336783 2 N py 33 -0.307962 1 La dxz
Vector 58 Occ=0.000000D+00 E= 1.597666D+00
MO Center= 1.5D+00, -6.3D-10, 2.5D-10, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 9.503827 2 N s 4 -7.126360 1 La s
3 4.610341 1 La s 57 -4.269656 2 N px
52 -2.518769 2 N s 13 -2.386245 1 La px
37 -2.283741 1 La fxxx 25 -2.175205 1 La dxx
75 -1.969670 2 N dzz 73 -1.951041 2 N dyy
Vector 59 Occ=0.000000D+00 E= 1.927320D+00
MO Center= 2.0D+00, -6.3D-10, 2.5D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 11.283765 2 N s 60 -4.619323 2 N s
73 -3.263649 2 N dyy 75 -3.271157 2 N dzz
70 -3.127467 2 N dxx 52 -2.502198 2 N s
16 1.229477 1 La px 5 0.960243 1 La s
31 0.944393 1 La dxx 4 0.884676 1 La s
Vector 60 Occ=0.000000D+00 E= 3.539264D+00
MO Center= 2.0D+00, 7.3D-10, -2.9D-10, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.507620 2 N py 50 -1.207348 2 N py
58 -1.019375 2 N py 55 -0.595069 2 N pz
62 0.558225 2 N py 51 0.476549 2 N pz
59 0.402355 2 N pz 14 0.348275 1 La py
32 -0.343304 1 La dxy 26 0.331048 1 La dxy
Vector 61 Occ=0.000000D+00 E= 3.581215D+00
MO Center= 2.0D+00, 2.7D-11, -1.2D-11, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.505828 2 N pz 51 -1.207742 2 N pz
59 -1.013126 2 N pz 54 0.594361 2 N py
63 0.554087 2 N pz 50 -0.476704 2 N py
58 -0.399888 2 N py 15 0.346177 1 La pz
33 -0.340373 1 La dxz 27 0.327606 1 La dxz
Vector 62 Occ=0.000000D+00 E= 3.678691D+00
MO Center= 1.9D+00, -1.7D-10, 6.4D-11, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.652696 1 La px 53 -1.723261 2 N px
4 1.699695 1 La s 37 -1.309651 1 La fxxx
49 1.311462 2 N px 57 1.045772 2 N px
10 -0.848568 1 La px 40 -0.799835 1 La fxyy
42 -0.800477 1 La fxzz 60 -0.737655 2 N s
Vector 63 Occ=0.000000D+00 E= 4.314133D+00
MO Center= -1.3D-02, 2.6D-11, -8.2D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 38.786517 1 La s 3 -21.420665 1 La s
5 12.768544 1 La s 22 -10.553813 1 La dyy
24 -10.554693 1 La dzz 19 -10.405893 1 La dxx
2 -4.931679 1 La s 28 -4.527607 1 La dyy
30 -4.526110 1 La dzz 25 -4.174645 1 La dxx
Vector 64 Occ=0.000000D+00 E= 4.472814D+00
MO Center= 2.0D+00, 5.7D-10, -2.2D-10, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.333669 2 N dyz 67 -0.745577 2 N dyy
69 0.680381 2 N dzz 74 -0.644741 2 N dyz
73 0.385155 2 N dyy 4 -0.359094 1 La s
75 -0.304202 2 N dzz 5 -0.235739 1 La s
3 0.216380 1 La s 41 0.186683 1 La fxyz
Vector 65 Occ=0.000000D+00 E= 4.473600D+00
MO Center= 2.0D+00, 5.6D-10, -2.2D-10, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.427805 2 N dyz 74 -0.690164 2 N dyz
67 0.667701 2 N dyy 69 -0.667695 2 N dzz
73 -0.322752 2 N dyy 75 0.322744 2 N dzz
41 0.199872 1 La fxyz 40 0.093472 1 La fxyy
42 -0.093464 1 La fxzz 29 0.066186 1 La dyz
Vector 66 Occ=0.000000D+00 E= 4.624792D+00
MO Center= 2.0D+00, 1.0D-10, -4.1D-11, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.859320 2 N dxy 71 -1.177402 2 N dxy
66 -0.733887 2 N dxz 38 -0.469161 1 La fxxy
72 0.464729 2 N dxz 26 -0.428296 1 La dxy
14 -0.315930 1 La py 58 0.294023 2 N py
39 0.185181 1 La fxxz 27 0.169051 1 La dxz
Vector 67 Occ=0.000000D+00 E= 4.665494D+00
MO Center= 2.0D+00, -3.8D-10, 1.5D-10, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.859404 2 N dxz 72 -1.173726 2 N dxz
65 0.733920 2 N dxy 39 -0.466332 1 La fxxz
71 -0.463278 2 N dxy 27 -0.426162 1 La dxz
15 -0.314885 1 La pz 59 0.293540 2 N pz
38 -0.184065 1 La fxxy 26 -0.168209 1 La dxy
Vector 68 Occ=0.000000D+00 E= 4.930640D+00
MO Center= 2.0D+00, -2.8D-10, 1.1D-10, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 4.326886 2 N s 13 -2.314767 1 La px
5 1.995728 1 La s 57 -1.932074 2 N px
25 -1.876228 1 La dxx 64 -1.202867 2 N dxx
75 -1.156383 2 N dzz 52 -1.145111 2 N s
73 -1.123521 2 N dyy 19 -0.800507 1 La dxx
Vector 69 Occ=0.000000D+00 E= 1.238403D+01
MO Center= 2.0D+00, -2.1D-11, -1.9D-11, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 7.026922 2 N s 56 5.761709 2 N s
64 -3.201512 2 N dxx 67 -3.197989 2 N dyy
69 -3.199651 2 N dzz 70 -2.431678 2 N dxx
73 -2.438961 2 N dyy 75 -2.438157 2 N dzz
60 -1.988757 2 N s 48 -1.847622 2 N s
Vector 70 Occ=0.000000D+00 E= 1.325526D+01
MO Center= -2.9D-02, 2.1D-11, -8.1D-12, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.560794 1 La py 38 -2.856626 1 La fxxy
43 -2.853031 1 La fyyy 45 -2.853018 1 La fyzz
8 -2.609216 1 La py 15 -1.800176 1 La pz
11 1.692922 1 La py 39 1.127529 1 La fxxz
44 1.126130 1 La fyyz 46 1.126102 1 La fzzz
Vector 71 Occ=0.000000D+00 E= 1.325872D+01
MO Center= -2.9D-02, 7.0D-12, 1.8D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 4.559646 1 La pz 39 -2.856012 1 La fxxz
44 -2.852479 1 La fyyz 46 -2.852466 1 La fzzz
9 -2.609266 1 La pz 14 1.799723 1 La py
12 1.693293 1 La pz 38 -1.127287 1 La fxxy
43 -1.125895 1 La fyyy 45 -1.125869 1 La fyzz
Vector 72 Occ=0.000000D+00 E= 1.340299D+01
MO Center= -2.2D-02, -6.5D-12, 8.7D-12, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 6.803560 1 La px 40 -3.775852 1 La fxyy
42 -3.775810 1 La fxzz 37 -3.659446 1 La fxxx
7 -2.809286 1 La px 5 1.152336 1 La s
10 1.147642 1 La px 60 -1.006932 2 N s
61 0.356823 2 N px 52 -0.309169 2 N s
Vector 73 Occ=0.000000D+00 E= 1.728173D+01
MO Center= -3.0D-02, 1.2D-12, 5.5D-13, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 32.684481 1 La s 3 -14.554038 1 La s
2 -11.000894 1 La s 19 -9.110522 1 La dxx
22 -9.142177 1 La dyy 24 -9.142210 1 La dzz
1 6.827814 1 La s 5 6.262657 1 La s
28 -2.326470 1 La dyy 30 -2.326440 1 La dzz
Vector 74 Occ=0.000000D+00 E= 3.543586D+01
MO Center= -2.9D-02, 1.7D-14, -4.8D-15, r^2= 8.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 15.035790 1 La s 2 -6.705439 1 La s
3 -6.380057 1 La s 1 5.620079 1 La s
19 -4.217039 1 La dxx 22 -4.228892 1 La dyy
24 -4.228896 1 La dzz 5 2.583435 1 La s
28 -0.972658 1 La dyy 30 -0.972654 1 La dzz
Vector 75 Occ=0.000000D+00 E= 4.887711D+01
MO Center= 2.0D+00, 7.1D-13, 3.6D-13, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.282079 2 N s 52 5.220159 2 N s
48 -4.331442 2 N s 47 2.611442 2 N s
70 -2.483872 2 N dxx 64 -2.465339 2 N dxx
67 -2.469021 2 N dyy 69 -2.468980 2 N dzz
73 -2.471294 2 N dyy 75 -2.471272 2 N dzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.413715D+01
MO Center= 2.0D+00, -3.6D-12, 1.3D-12, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.559759 2 N s 48 0.456988 2 N s
56 0.042840 2 N s 52 0.025098 2 N s
Vector 2 Occ=1.000000D+00 E=-1.640879D+00
MO Center= -2.4D-02, -9.6D-12, 6.1D-12, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.050102 1 La s 3 -0.982976 1 La s
1 -0.482507 1 La s 4 -0.346951 1 La s
Vector 3 Occ=1.000000D+00 E=-1.027433D+00
MO Center= 2.1D-01, -1.2D-09, 4.8D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.481746 1 La px 7 0.315366 1 La px
52 0.169260 2 N s 13 0.085933 1 La px
56 0.080593 2 N s 53 -0.059457 2 N px
48 -0.058373 2 N s 42 0.040247 1 La fxzz
47 -0.039014 2 N s 4 -0.038504 1 La s
Vector 4 Occ=1.000000D+00 E=-1.018737D+00
MO Center= -3.3D-02, 1.1D-09, -4.3D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.471835 1 La py 8 0.323408 1 La py
12 -0.186236 1 La pz 14 0.169447 1 La py
9 -0.127651 1 La pz 15 -0.066883 1 La pz
Vector 5 Occ=1.000000D+00 E=-1.013384D+00
MO Center= -3.5D-02, -6.7D-11, 2.8D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.470841 1 La pz 9 0.322955 1 La pz
11 0.185844 1 La py 15 0.170877 1 La pz
8 0.127472 1 La py 14 0.067445 1 La py
Vector 6 Occ=1.000000D+00 E=-7.113841D-01
MO Center= 1.6D+00, -4.3D-10, 1.6D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.559636 2 N s 56 0.322344 2 N s
10 -0.226725 1 La px 3 -0.199254 1 La s
48 -0.182379 2 N s 2 0.158362 1 La s
7 -0.144872 1 La px 47 -0.120695 2 N s
19 0.114064 1 La dxx 13 -0.105172 1 La px
Vector 7 Occ=1.000000D+00 E=-3.774916D-01
MO Center= 1.4D+00, -3.7D-11, -1.3D-10, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.453016 1 La dxz 27 0.347190 1 La dxz
55 0.312099 2 N pz 59 0.291442 2 N pz
51 0.212510 2 N pz 20 0.178808 1 La dxy
26 0.137038 1 La dxy 54 0.123188 2 N py
58 0.115034 2 N py 39 0.090589 1 La fxxz
Vector 8 Occ=1.000000D+00 E=-3.636014D-01
MO Center= 1.4D+00, 2.3D-08, -8.9D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -0.352956 2 N px 19 0.343894 1 La dxx
25 0.266261 1 La dxx 57 -0.255409 2 N px
49 -0.241488 2 N px 56 -0.229201 2 N s
22 -0.190395 1 La dyy 24 -0.169437 1 La dzz
60 -0.154897 2 N s 3 -0.142660 1 La s
Vector 9 Occ=0.000000D+00 E=-3.597495D-01
MO Center= 1.3D+00, -2.4D-08, 9.6D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.505502 1 La dxy 26 0.385991 1 La dxy
54 0.290537 2 N py 58 0.274588 2 N py
21 -0.199525 1 La dxz 50 0.196723 2 N py
27 -0.152353 1 La dxz 55 -0.114677 2 N pz
59 -0.108382 2 N pz 32 0.090677 1 La dxy
Vector 10 Occ=0.000000D+00 E=-2.867044D-01
MO Center= -6.1D-02, -3.7D-09, 1.5D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.618024 1 La dyz 29 0.524425 1 La dyz
22 -0.347262 1 La dyy 28 -0.332337 1 La dyy
24 0.316789 1 La dzz 30 0.231137 1 La dzz
5 -0.216292 1 La s 3 0.171677 1 La s
35 0.171345 1 La dyz 2 -0.133403 1 La s
Vector 11 Occ=0.000000D+00 E=-2.864969D-01
MO Center= -4.8D-02, -2.7D-09, 1.1D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.690069 1 La dyz 29 0.583011 1 La dyz
22 0.321201 1 La dyy 24 -0.321277 1 La dzz
28 0.271271 1 La dyy 30 -0.271527 1 La dzz
35 0.193881 1 La dyz 34 0.090217 1 La dyy
36 -0.090298 1 La dzz 41 -0.056176 1 La fxyz
Vector 12 Occ=0.000000D+00 E=-2.807877D-01
MO Center= -3.3D-01, -3.1D-09, 1.2D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.820200 1 La s 3 -0.584579 1 La s
2 0.443813 1 La s 13 -0.236298 1 La px
30 0.234783 1 La dzz 1 -0.194795 1 La s
60 -0.194058 2 N s 4 -0.184867 1 La s
23 0.174662 1 La dyz 24 0.154511 1 La dzz
Vector 13 Occ=0.000000D+00 E=-2.214751D-01
MO Center= -2.4D-01, 3.2D-09, -1.0D-09, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.629582 1 La dxz 27 0.597668 1 La dxz
15 -0.534066 1 La pz 33 0.435186 1 La dxz
12 0.388885 1 La pz 18 -0.254813 1 La pz
20 0.248502 1 La dxy 26 0.235905 1 La dxy
59 -0.225189 2 N pz 14 -0.210800 1 La py
Vector 14 Occ=0.000000D+00 E=-2.152581D-01
MO Center= -2.0D-01, 2.2D-08, -8.8D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.610897 1 La py 20 -0.583598 1 La dxy
26 -0.552318 1 La dxy 11 -0.434550 1 La py
32 -0.409535 1 La dxy 17 0.303282 1 La py
15 -0.241127 1 La pz 21 0.230351 1 La dxz
58 0.229078 2 N py 43 -0.219425 1 La fyyy
Vector 15 Occ=0.000000D+00 E=-1.839569D-01
MO Center= -9.6D-01, -7.4D-10, 1.2D-10, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.637097 1 La s 60 -0.507233 2 N s
31 0.414659 1 La dxx 16 -0.374404 1 La px
10 0.370998 1 La px 57 0.236419 2 N px
61 0.234798 2 N px 6 0.204712 1 La s
30 -0.201518 1 La dzz 36 -0.197909 1 La dzz
Vector 16 Occ=0.000000D+00 E=-1.522934D-01
MO Center= 3.4D-01, -1.6D-09, 6.7D-10, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.882693 1 La pz 15 0.763421 1 La pz
12 -0.481591 1 La pz 39 -0.431513 1 La fxxz
21 0.408797 1 La dxz 27 0.364574 1 La dxz
17 0.348430 1 La py 14 0.301347 1 La py
33 0.259459 1 La dxz 63 -0.237304 2 N pz
Vector 17 Occ=0.000000D+00 E=-1.494048D-01
MO Center= 4.1D-01, -2.5D-09, 1.0D-09, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.876570 1 La py 14 0.790623 1 La py
11 -0.481119 1 La py 38 -0.473644 1 La fxxy
20 0.434150 1 La dxy 26 0.386488 1 La dxy
18 -0.346011 1 La pz 32 0.321239 1 La dxy
15 -0.312088 1 La pz 62 -0.292019 2 N py
Vector 18 Occ=0.000000D+00 E=-9.554675D-02
MO Center= 1.8D+00, 6.8D-09, -2.7D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.223515 1 La s 16 1.370141 1 La px
60 -1.317727 2 N s 5 1.228174 1 La s
13 0.782095 1 La px 4 -0.741453 1 La s
34 -0.660429 1 La dyy 36 -0.650896 1 La dzz
30 -0.525358 1 La dzz 28 -0.517054 1 La dyy
Vector 19 Occ=0.000000D+00 E=-7.389694D-02
MO Center= -1.5D+00, 2.7D-09, -9.6D-10, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.474405 1 La s 60 2.667170 2 N s
31 -2.216624 1 La dxx 16 -1.740428 1 La px
4 -1.153646 1 La s 34 -0.898864 1 La dyy
36 -0.893761 1 La dzz 5 -0.869509 1 La s
25 -0.846820 1 La dxx 13 -0.775689 1 La px
Vector 20 Occ=0.000000D+00 E=-3.485397D-02
MO Center= -8.7D-02, 1.7D-08, -6.8D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.148093 1 La dxz 32 0.847849 1 La dxy
27 -0.769287 1 La dxz 21 -0.457220 1 La dxz
26 -0.303636 1 La dxy 63 -0.187804 2 N pz
18 0.179756 1 La pz 20 -0.180465 1 La dxy
39 -0.104882 1 La fxxz 15 0.088651 1 La pz
Vector 21 Occ=0.000000D+00 E=-3.268313D-02
MO Center= -2.8D-02, -1.5D-08, 5.9D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.507018 1 La dyz 34 0.705046 1 La dyy
36 -0.705011 1 La dzz 29 -0.588687 1 La dyz
23 -0.396887 1 La dyz 28 -0.275413 1 La dyy
30 0.275406 1 La dzz 22 -0.185672 1 La dyy
24 0.185666 1 La dzz
Vector 22 Occ=0.000000D+00 E=-3.201250D-02
MO Center= -2.9D-02, 8.0D-08, -3.2D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.408925 1 La dyz 36 0.755986 1 La dzz
34 -0.749834 1 La dyy 29 -0.549454 1 La dyz
23 -0.370885 1 La dyz 28 0.317620 1 La dyy
30 -0.269629 1 La dzz 22 0.204034 1 La dyy
24 -0.192343 1 La dzz 5 -0.119549 1 La s
Vector 23 Occ=0.000000D+00 E=-3.087469D-02
MO Center= -1.2D-01, -9.5D-08, 3.8D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.165596 1 La dxy 33 -0.854761 1 La dxz
26 -0.758170 1 La dxy 20 -0.458189 1 La dxy
27 0.299250 1 La dxz 62 -0.207316 2 N py
17 0.185309 1 La py 21 0.180847 1 La dxz
38 -0.119198 1 La fxxy 14 0.112625 1 La py
Vector 24 Occ=0.000000D+00 E=-2.679820D-03
MO Center= -8.0D-01, 9.9D-09, -3.9D-09, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.545150 1 La s 60 1.402608 2 N s
36 -1.393131 1 La dzz 34 -1.338121 1 La dyy
56 -1.133184 2 N s 4 -1.084784 1 La s
25 -1.025009 1 La dxx 61 -0.949774 2 N px
13 0.869634 1 La px 10 -0.574686 1 La px
Vector 25 Occ=0.000000D+00 E= 1.473005D-02
MO Center= 2.2D+00, 2.1D-09, -7.9D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.791555 1 La s 4 -3.841886 1 La s
6 3.488318 1 La s 60 -2.635682 2 N s
34 -2.611255 1 La dyy 36 -2.599453 1 La dzz
25 -2.202761 1 La dxx 31 -2.191218 1 La dxx
61 1.977863 2 N px 28 -1.682517 1 La dyy
Vector 26 Occ=0.000000D+00 E= 5.463967D-02
MO Center= 1.2D+00, 9.5D-08, -3.7D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.704708 1 La s 6 5.754246 1 La s
4 -4.905284 1 La s 34 -3.583467 1 La dyy
36 -3.576358 1 La dzz 31 -2.737420 1 La dxx
28 -2.432258 1 La dyy 30 -2.434312 1 La dzz
60 -2.356559 2 N s 25 -2.125312 1 La dxx
Vector 27 Occ=0.000000D+00 E= 5.568186D-02
MO Center= 1.7D+00, -5.4D-10, -2.5D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 -2.383950 2 N pz 33 2.211376 1 La dxz
18 1.480609 1 La pz 15 -0.943337 1 La pz
62 -0.940927 2 N py 32 0.872816 1 La dxy
17 0.584372 1 La py 59 0.512834 2 N pz
12 0.461813 1 La pz 14 -0.372242 1 La py
Vector 28 Occ=0.000000D+00 E= 5.977530D-02
MO Center= 1.5D+00, -9.5D-08, 3.8D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -2.301692 2 N py 32 2.106642 1 La dxy
14 -1.732418 1 La py 17 1.544143 1 La py
63 0.908438 2 N pz 33 -0.831450 1 La dxz
11 0.807967 1 La py 15 0.683910 1 La pz
18 -0.609470 1 La pz 43 0.570693 1 La fyyy
Vector 29 Occ=0.000000D+00 E= 7.050926D-02
MO Center= 3.0D-01, 3.5D-08, -1.4D-08, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.550623 1 La py 11 -2.861834 1 La py
15 -2.588840 1 La pz 38 -2.312091 1 La fxxy
45 -2.089774 1 La fyzz 43 -2.078700 1 La fyyy
12 1.131014 1 La pz 39 0.913737 1 La fxxz
32 0.883765 1 La dxy 62 -0.868282 2 N py
Vector 30 Occ=0.000000D+00 E= 7.160270D-02
MO Center= 1.2D-01, -9.2D-10, 6.1D-10, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.754866 1 La pz 12 -2.957702 1 La pz
14 2.669403 1 La py 39 -2.352147 1 La fxxz
46 -2.161438 1 La fzzz 44 -2.150649 1 La fyyz
11 -1.168829 1 La py 38 -0.929539 1 La fxxy
45 -0.870220 1 La fyzz 43 -0.847381 1 La fyyy
Vector 31 Occ=0.000000D+00 E= 7.488758D-02
MO Center= 1.5D-01, -5.0D-08, 2.0D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.996274 2 N s 31 -5.056784 1 La dxx
5 3.815538 1 La s 4 -3.759909 1 La s
16 -3.533804 1 La px 56 -3.217130 2 N s
6 2.923105 1 La s 34 -2.103810 1 La dyy
36 -2.094240 1 La dzz 28 -1.878890 1 La dyy
Vector 32 Occ=0.000000D+00 E= 2.415593D-01
MO Center= -2.8D-02, 9.7D-10, -3.8D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.164243 1 La fyyz 45 0.957322 1 La fyzz
46 -0.690374 1 La fzzz 43 -0.398346 1 La fyyy
14 0.112132 1 La py 11 -0.046262 1 La py
15 -0.043914 1 La pz 38 0.040438 1 La fxxy
32 0.031887 1 La dxy
Vector 33 Occ=0.000000D+00 E= 2.415904D-01
MO Center= -2.8D-02, 9.2D-10, -3.7D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.118548 1 La fyzz 44 -1.073211 1 La fyyz
43 -0.736064 1 La fyyy 46 0.282464 1 La fzzz
15 0.103517 1 La pz 39 0.044715 1 La fxxz
12 -0.042746 1 La pz 14 0.041103 1 La py
33 0.031481 1 La dxz
Vector 34 Occ=0.000000D+00 E= 2.466075D-01
MO Center= 4.2D-02, -1.3D-09, 5.0D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.768193 1 La fxyz 40 1.291360 1 La fxyy
42 -1.292506 1 La fxzz 74 0.117258 2 N dyz
73 0.054708 2 N dyy 75 -0.054748 2 N dzz
23 0.036561 1 La dyz
Vector 35 Occ=0.000000D+00 E= 2.469854D-01
MO Center= 8.9D-02, -1.3D-09, 4.9D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.628952 1 La s 13 3.238558 1 La px
41 2.498934 1 La fxyz 40 -2.208300 1 La fxyy
60 -1.965489 2 N s 10 -1.284231 1 La px
37 -1.081061 1 La fxxx 4 -1.061142 1 La s
61 0.741003 2 N px 30 -0.555064 1 La dzz
Vector 36 Occ=0.000000D+00 E= 2.508086D-01
MO Center= 6.9D-01, -8.6D-10, 3.6D-10, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 12.707938 1 La s 13 12.286007 1 La px
60 -7.134556 2 N s 10 -4.868821 1 La px
37 -4.139976 1 La fxxx 42 -3.631192 1 La fxzz
4 -3.565173 1 La s 40 -2.922896 1 La fxyy
61 2.710837 2 N px 28 -1.827293 1 La dyy
Vector 37 Occ=0.000000D+00 E= 3.018822D-01
MO Center= 3.0D-03, 1.3D-09, -4.9D-10, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.088210 1 La s 4 -16.088697 1 La s
25 -9.191093 1 La dxx 28 -8.438114 1 La dyy
30 -8.435030 1 La dzz 34 -6.769163 1 La dyy
36 -6.771701 1 La dzz 31 -6.654843 1 La dxx
6 5.976372 1 La s 3 2.665982 1 La s
Vector 38 Occ=0.000000D+00 E= 3.186885D-01
MO Center= 4.2D-02, 9.9D-11, -1.7D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.108319 1 La fxxz 38 0.832053 1 La fxxy
33 0.814862 1 La dxz 46 -0.775027 1 La fzzz
44 -0.727385 1 La fyyz 15 0.643459 1 La pz
27 -0.462838 1 La dxz 21 0.422923 1 La dxz
45 -0.376675 1 La fyzz 63 -0.350247 2 N pz
Vector 39 Occ=0.000000D+00 E= 3.222830D-01
MO Center= 3.0D-02, -2.0D-09, 8.0D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.026420 1 La fxxy 45 -0.875816 1 La fyzz
14 0.840733 1 La py 32 0.825620 1 La dxy
43 -0.828133 1 La fyyy 39 -0.799725 1 La fxxz
26 -0.499110 1 La dxy 20 0.461629 1 La dxy
11 -0.357065 1 La py 46 0.356589 1 La fzzz
Vector 40 Occ=0.000000D+00 E= 4.213181D-01
MO Center= -3.6D-01, 1.3D-09, -5.6D-10, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.415258 1 La s 31 -2.377808 1 La dxx
28 -2.352753 1 La dyy 30 -1.713180 1 La dzz
4 -1.601849 1 La s 56 -1.558403 2 N s
25 1.327970 1 La dxx 60 1.210438 2 N s
19 -1.148967 1 La dxx 57 0.783635 2 N px
Vector 41 Occ=0.000000D+00 E= 4.307494D-01
MO Center= -1.9D-02, 1.2D-09, -5.0D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.267991 1 La dyz 23 -1.650704 1 La dyz
35 -1.076173 1 La dyz 28 1.055739 1 La dyy
30 -1.050418 1 La dzz 22 -0.767140 1 La dyy
24 0.765784 1 La dzz 34 -0.499027 1 La dyy
36 0.500356 1 La dzz 74 0.040845 2 N dyz
Vector 42 Occ=0.000000D+00 E= 4.317750D-01
MO Center= -5.0D-02, 5.7D-10, -2.4D-10, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.019499 1 La dyz 30 1.699759 1 La dzz
23 -1.469770 1 La dyz 5 -1.303424 1 La s
35 -0.957644 1 La dyz 24 -0.947213 1 La dzz
31 0.722505 1 La dxx 34 0.667298 1 La dyy
22 0.636637 1 La dyy 56 0.532002 2 N s
Vector 43 Occ=0.000000D+00 E= 4.603910D-01
MO Center= 5.4D-02, -4.7D-10, 2.0D-10, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.021886 1 La dxz 21 -2.063790 1 La dxz
33 -1.483618 1 La dxz 26 1.192928 1 La dxy
20 -0.814706 1 La dxy 32 -0.585679 1 La dxy
39 0.487364 1 La fxxz 15 0.377036 1 La pz
46 -0.257082 1 La fzzz 44 -0.253135 1 La fyyz
Vector 44 Occ=0.000000D+00 E= 4.631895D-01
MO Center= 5.3D-02, -5.3D-10, 2.1D-10, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 3.045511 1 La dxy 20 -2.055895 1 La dxy
32 -1.503066 1 La dxy 27 -1.202250 1 La dxz
21 0.811589 1 La dxz 33 0.593350 1 La dxz
38 0.520893 1 La fxxy 14 0.435493 1 La py
45 -0.294812 1 La fyzz 43 -0.290588 1 La fyyy
Vector 45 Occ=0.000000D+00 E= 5.617968D-01
MO Center= 1.5D+00, 1.0D-09, -4.1D-10, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -7.625750 2 N s 56 7.306874 2 N s
13 5.619464 1 La px 52 -3.118893 2 N s
4 2.587521 1 La s 42 -2.485306 1 La fxzz
40 -2.465515 1 La fxyy 10 -2.288473 1 La px
16 2.194343 1 La px 31 1.958342 1 La dxx
Vector 46 Occ=0.000000D+00 E= 6.454759D-01
MO Center= 1.4D+00, -3.0D-09, 1.2D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -12.004816 2 N s 13 11.048439 1 La px
25 4.730184 1 La dxx 57 4.489777 2 N px
40 -4.335144 1 La fxyy 42 -4.311399 1 La fxzz
10 -3.679360 1 La px 52 2.974714 2 N s
60 2.707301 2 N s 4 2.353401 1 La s
Vector 47 Occ=0.000000D+00 E= 6.900449D-01
MO Center= 2.2D+00, 4.6D-10, -3.7D-11, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.876573 2 N pz 63 -1.440773 2 N pz
27 -1.117530 1 La dxz 33 1.083848 1 La dxz
55 -0.801229 2 N pz 39 -0.739198 1 La fxxz
58 0.740703 2 N py 62 -0.568688 2 N py
18 0.540958 1 La pz 26 -0.441101 1 La dxy
Vector 48 Occ=0.000000D+00 E= 6.993525D-01
MO Center= 1.5D+00, 8.4D-08, -3.3D-08, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.964906 1 La px 40 -5.264048 1 La fxyy
42 -5.280502 1 La fxzz 56 -5.217281 2 N s
10 -4.130072 1 La px 25 3.595056 1 La dxx
5 -2.593510 1 La s 37 -2.602460 1 La fxxx
52 1.018443 2 N s 4 0.965611 1 La s
Vector 49 Occ=0.000000D+00 E= 7.048039D-01
MO Center= 2.2D+00, -8.0D-08, 3.2D-08, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.856634 2 N py 62 -1.424667 2 N py
26 -1.049765 1 La dxy 32 1.050970 1 La dxy
54 -0.813171 2 N py 38 -0.791076 1 La fxxy
59 -0.732831 2 N pz 63 0.562330 2 N pz
17 0.523857 1 La py 14 0.504317 1 La py
Vector 50 Occ=0.000000D+00 E= 7.808079D-01
MO Center= 5.0D-04, -6.4D-10, 2.5D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.411749 1 La py 43 -5.931315 1 La fyyy
45 -5.933715 1 La fyzz 38 -5.627492 1 La fxxy
15 -4.887209 1 La pz 11 -4.378097 1 La py
44 2.332022 1 La fyyz 46 2.336961 1 La fzzz
39 2.215874 1 La fxxz 12 1.723907 1 La pz
Vector 51 Occ=0.000000D+00 E= 7.829824D-01
MO Center= -7.3D-04, -3.2D-11, 4.1D-11, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 12.413128 1 La pz 44 -5.936573 1 La fyyz
46 -5.939038 1 La fzzz 39 -5.611505 1 La fxxz
14 4.887749 1 La py 12 -4.377576 1 La pz
43 -2.336977 1 La fyyy 45 -2.342256 1 La fyzz
38 -2.209555 1 La fxxy 11 -1.723697 1 La py
Vector 52 Occ=0.000000D+00 E= 8.972593D-01
MO Center= 1.9D+00, -7.3D-10, 2.9D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.289445 2 N dyz 41 -0.812761 1 La fxyz
73 0.602844 2 N dyy 75 -0.602839 2 N dzz
40 -0.379979 1 La fxyy 42 0.379988 1 La fxzz
29 -0.274266 1 La dyz 28 -0.128206 1 La dyy
30 0.128251 1 La dzz 23 0.112717 1 La dyz
Vector 53 Occ=0.000000D+00 E= 9.035683D-01
MO Center= 1.9D+00, -2.4D-09, 9.7D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.205657 2 N dyz 41 -0.754044 1 La fxyz
75 0.686552 2 N dzz 42 -0.653342 1 La fxzz
13 0.624340 1 La px 73 -0.602866 2 N dyy
5 -0.273468 1 La s 56 -0.265896 2 N s
29 -0.253414 1 La dyz 28 0.228265 1 La dyy
Vector 54 Occ=0.000000D+00 E= 9.775296D-01
MO Center= -2.1D-01, -3.7D-10, 1.6D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 20.203639 1 La px 5 13.278760 1 La s
37 -8.694122 1 La fxxx 40 -8.555640 1 La fxyy
42 -8.535921 1 La fxzz 10 -7.329483 1 La px
60 -5.342759 2 N s 28 -2.833504 1 La dyy
30 -2.830058 1 La dzz 25 -2.322401 1 La dxx
Vector 55 Occ=0.000000D+00 E= 1.024947D+00
MO Center= 3.6D-01, -2.2D-11, -9.4D-12, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 22.726341 1 La s 25 -7.696188 1 La dxx
28 -7.082523 1 La dyy 30 -7.090055 1 La dzz
3 -6.520698 1 La s 13 -6.401559 1 La px
31 -4.059134 1 La dxx 34 -3.746474 1 La dyy
36 -3.745796 1 La dzz 6 2.742277 1 La s
Vector 56 Occ=0.000000D+00 E= 1.151482D+00
MO Center= 1.6D+00, 3.4D-10, -1.3D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.118629 1 La fxxz 72 1.997732 2 N dxz
27 1.160874 1 La dxz 59 -0.857244 2 N pz
38 0.836237 1 La fxxy 71 0.788513 2 N dxy
26 0.458202 1 La dxy 15 -0.398520 1 La pz
58 -0.338358 2 N py 33 -0.307949 1 La dxz
Vector 57 Occ=0.000000D+00 E= 1.159051D+00
MO Center= 1.6D+00, 1.6D-09, -6.2D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.108145 1 La fxxy 71 1.997928 2 N dxy
26 1.158322 1 La dxy 58 -0.867324 2 N py
39 -0.832089 1 La fxxz 72 -0.788591 2 N dxz
27 -0.457195 1 La dxz 14 -0.388299 1 La py
59 0.342337 2 N pz 32 -0.310364 1 La dxy
Vector 58 Occ=0.000000D+00 E= 1.616919D+00
MO Center= 1.5D+00, -9.5D-11, 3.6D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 9.440400 2 N s 4 -7.110865 1 La s
3 4.573439 1 La s 57 -4.258587 2 N px
52 -2.520584 2 N s 13 -2.454942 1 La px
37 -2.233078 1 La fxxx 25 -2.183814 1 La dxx
73 -1.954667 2 N dyy 75 -1.943749 2 N dzz
Vector 59 Occ=0.000000D+00 E= 1.961636D+00
MO Center= 2.0D+00, 1.0D-10, -3.9D-11, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 11.197223 2 N s 60 -4.572310 2 N s
73 -3.251466 2 N dyy 75 -3.251999 2 N dzz
70 -3.107835 2 N dxx 52 -2.463580 2 N s
16 1.216342 1 La px 5 0.949529 1 La s
31 0.934321 1 La dxx 4 0.886849 1 La s
Vector 60 Occ=0.000000D+00 E= 3.599896D+00
MO Center= 2.0D+00, 2.3D-12, -2.1D-12, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.504499 2 N pz 51 -1.208114 2 N pz
59 -1.009742 2 N pz 54 0.593851 2 N py
63 0.551972 2 N pz 50 -0.476863 2 N py
58 -0.398562 2 N py 15 0.344542 1 La pz
33 -0.338837 1 La dxz 27 0.325659 1 La dxz
Vector 61 Occ=0.000000D+00 E= 3.623643D+00
MO Center= 2.0D+00, -3.1D-10, 1.2D-10, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.500932 2 N py 50 -1.209539 2 N py
58 -1.004358 2 N py 55 -0.592443 2 N pz
62 0.548939 2 N py 51 0.477426 2 N pz
59 0.396437 2 N pz 14 0.340985 1 La py
32 -0.336554 1 La dxy 26 0.322507 1 La dxy
Vector 62 Occ=0.000000D+00 E= 3.697513D+00
MO Center= 1.9D+00, 2.8D-10, -1.2D-10, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.643359 1 La px 4 1.785345 1 La s
53 -1.721657 2 N px 37 -1.306115 1 La fxxx
49 1.311450 2 N px 57 1.042493 2 N px
10 -0.845098 1 La px 40 -0.797597 1 La fxyy
42 -0.796846 1 La fxzz 60 -0.728632 2 N s
Vector 63 Occ=0.000000D+00 E= 4.316271D+00
MO Center= -1.3D-02, -5.2D-12, 4.4D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 38.781295 1 La s 3 -21.420803 1 La s
5 12.772193 1 La s 22 -10.553431 1 La dyy
24 -10.553909 1 La dzz 19 -10.407202 1 La dxx
2 -4.930811 1 La s 28 -4.528665 1 La dyy
30 -4.528624 1 La dzz 25 -4.181019 1 La dxx
Vector 64 Occ=0.000000D+00 E= 4.551060D+00
MO Center= 2.0D+00, -3.2D-10, 1.3D-10, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.427978 2 N dyz 74 -0.685644 2 N dyz
67 0.667643 2 N dyy 69 -0.667641 2 N dzz
73 -0.320570 2 N dyy 75 0.320567 2 N dzz
41 0.197238 1 La fxyz 40 0.092219 1 La fxyy
42 -0.092216 1 La fxzz 29 0.065214 1 La dyz
Vector 65 Occ=0.000000D+00 E= 4.563088D+00
MO Center= 2.0D+00, -7.9D-10, 3.1D-10, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.333643 2 N dyz 69 0.742477 2 N dzz
67 -0.683747 2 N dyy 74 -0.639568 2 N dyz
75 -0.387851 2 N dzz 73 0.296115 2 N dyy
4 0.185733 1 La s 56 0.186541 2 N s
41 0.183772 1 La fxyz 5 0.174131 1 La s
Vector 66 Occ=0.000000D+00 E= 4.679918D+00
MO Center= 2.0D+00, 3.0D-10, -1.2D-10, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.859444 2 N dxz 72 -1.172211 2 N dxz
65 0.733882 2 N dxy 39 -0.465178 1 La fxxz
71 -0.462646 2 N dxy 27 -0.425231 1 La dxz
15 -0.314362 1 La pz 59 0.293515 2 N pz
38 -0.183596 1 La fxxy 26 -0.167829 1 La dxy
Vector 67 Occ=0.000000D+00 E= 4.700319D+00
MO Center= 2.0D+00, 8.1D-10, -3.2D-10, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.859504 2 N dxy 71 -1.170410 2 N dxy
66 -0.733905 2 N dxz 38 -0.463926 1 La fxxy
72 0.461935 2 N dxz 26 -0.423999 1 La dxy
14 -0.313391 1 La py 58 0.293297 2 N py
39 0.183101 1 La fxxz 27 0.167343 1 La dxz
Vector 68 Occ=0.000000D+00 E= 4.969258D+00
MO Center= 2.0D+00, -1.1D-10, 4.8D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 4.360336 2 N s 13 -2.305094 1 La px
5 1.954882 1 La s 57 -1.924271 2 N px
25 -1.856343 1 La dxx 64 -1.206013 2 N dxx
73 -1.170447 2 N dyy 52 -1.136527 2 N s
75 -1.138076 2 N dzz 19 -0.770036 1 La dxx
Vector 69 Occ=0.000000D+00 E= 1.242503D+01
MO Center= 2.0D+00, -2.1D-11, -2.0D-11, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 7.026118 2 N s 56 5.752492 2 N s
64 -3.199443 2 N dxx 67 -3.198549 2 N dyy
69 -3.198255 2 N dzz 70 -2.430395 2 N dxx
73 -2.435551 2 N dyy 75 -2.435671 2 N dzz
60 -1.988219 2 N s 48 -1.845904 2 N s
Vector 70 Occ=0.000000D+00 E= 1.325642D+01
MO Center= -2.9D-02, 1.8D-11, -7.2D-12, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.560175 1 La py 38 -2.856106 1 La fxxy
43 -2.852719 1 La fyyy 45 -2.852730 1 La fyzz
8 -2.609113 1 La py 15 -1.800505 1 La pz
11 1.693003 1 La py 39 1.127683 1 La fxxz
44 1.126331 1 La fyyz 46 1.126352 1 La fzzz
Vector 71 Occ=0.000000D+00 E= 1.325869D+01
MO Center= -2.9D-02, 7.5D-12, 1.9D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 4.559467 1 La pz 39 -2.855869 1 La fxxz
44 -2.852360 1 La fyyz 46 -2.852363 1 La fzzz
9 -2.609153 1 La pz 14 1.800224 1 La py
12 1.693217 1 La pz 38 -1.127589 1 La fxxy
43 -1.126203 1 La fyyy 45 -1.126210 1 La fyzz
Vector 72 Occ=0.000000D+00 E= 1.340381D+01
MO Center= -2.1D-02, -5.3D-12, 8.3D-12, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 6.801327 1 La px 40 -3.774729 1 La fxyy
42 -3.774800 1 La fxzz 37 -3.658363 1 La fxxx
7 -2.809122 1 La px 5 1.152763 1 La s
10 1.148308 1 La px 60 -1.002915 2 N s
61 0.356069 2 N px 52 -0.322394 2 N s
Vector 73 Occ=0.000000D+00 E= 1.728220D+01
MO Center= -3.0D-02, 7.3D-13, 5.1D-13, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 32.686033 1 La s 3 -14.554907 1 La s
2 -11.001030 1 La s 19 -9.110939 1 La dxx
22 -9.142580 1 La dyy 24 -9.142591 1 La dzz
1 6.827884 1 La s 5 6.262912 1 La s
28 -2.326592 1 La dyy 30 -2.326587 1 La dzz
Vector 74 Occ=0.000000D+00 E= 3.543610D+01
MO Center= -2.9D-02, 6.9D-15, -5.4D-16, r^2= 8.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 15.036159 1 La s 2 -6.705514 1 La s
3 -6.380242 1 La s 1 5.620124 1 La s
19 -4.217139 1 La dxx 22 -4.228989 1 La dyy
24 -4.228990 1 La dzz 5 2.583470 1 La s
28 -0.972681 1 La dyy 30 -0.972680 1 La dzz
Vector 75 Occ=0.000000D+00 E= 4.889759D+01
MO Center= 2.0D+00, 5.4D-13, 4.2D-13, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.283436 2 N s 52 5.222454 2 N s
48 -4.332068 2 N s 47 2.611312 2 N s
70 -2.484589 2 N dxx 64 -2.466315 2 N dxx
67 -2.469767 2 N dyy 69 -2.469931 2 N dzz
73 -2.471994 2 N dyy 75 -2.471945 2 N dzz
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 17
Alpha electrons : 9
Beta electrons : 8
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 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
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
La 1.95 123 11.0 590
N 0.65 49 12.0 434
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=pbe formula=La1N1 charge=1 mult=2
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 La -0.054053 0.000000 0.000000 -0.000044 -0.000000 0.000000
2 N 3.783442 0.000000 0.000000 0.000044 0.000000 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 0.36 |
----------------------------------------
| WALL | 0.02 | 0.42 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -85.97333653 -1.2D-08 0.00004 0.00004 0.00011 0.00020 180.6
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 2.03072 0.00004
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -85.97333653 -1.2D-08 0.00004 0.00004 0.00011 0.00020 180.6
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 2.03072 0.00004
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 La 57.0000 -0.02860383 0.00000000 0.00000000
2 N 7.0000 2.00211164 0.00000000 0.00000000
Atomic Mass
-----------
La 138.906100
N 14.003070
Effective nuclear repulsion energy (a.u.) 103.9740553834
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
23.4030532650 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 2.03072 -0.49537
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 N | 1 La | 3.83750 | 2.03072
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
Task times cpu: 154.6s wall: 179.4s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=La1N1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
La Def2-TZVP 14 46 6s4p3d1f
N 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 17
Alpha electrons : 9
Beta electrons : 8
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 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
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
La 1.95 123 11.0 590
N 0.65 49 12.0 434
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=pbe formula=La1N1 charge=1 mult=2
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-08
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -85.9733365309 4.45D-04 1.17D-04 156.4
Total DFT energy = -85.973336530919
One electron energy = -163.188636087577
Coulomb energy = 68.072524805155
Exchange-Corr. energy = -10.922393831268
Nuclear repulsion energy = 20.065168582771
Numeric. integr. density = 16.999998447210
Total iterative time = 0.6s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.415238D+01
MO Center= 2.0D+00, -6.2D-12, 2.3D-12, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.559310 2 N s 48 0.456567 2 N s
56 0.047586 2 N s 52 0.026658 2 N s
Vector 2 Occ=1.000000D+00 E=-1.642533D+00
MO Center= -2.3D-02, -7.2D-11, 3.1D-11, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.048843 1 La s 3 -0.978520 1 La s
1 -0.482003 1 La s 4 -0.352624 1 La s
Vector 3 Occ=1.000000D+00 E=-1.036939D+00
MO Center= 2.8D-01, -8.6D-10, 3.4D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.469879 1 La px 7 0.306344 1 La px
52 0.199124 2 N s 56 0.102129 2 N s
13 0.072630 1 La px 48 -0.068366 2 N s
53 -0.062399 2 N px 40 0.049624 1 La fxyy
2 0.045603 1 La s 47 -0.045524 2 N s
Vector 4 Occ=1.000000D+00 E=-1.022780D+00
MO Center= -3.1D-02, 1.4D-09, -5.4D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.472923 1 La py 8 0.322735 1 La py
12 -0.186665 1 La pz 14 0.163926 1 La py
9 -0.127385 1 La pz 15 -0.064703 1 La pz
Vector 5 Occ=1.000000D+00 E=-1.013040D+00
MO Center= -3.4D-02, -9.1D-11, 3.7D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.470570 1 La pz 9 0.322993 1 La pz
11 0.185737 1 La py 15 0.171640 1 La pz
8 0.127487 1 La py 14 0.067747 1 La py
Vector 6 Occ=1.000000D+00 E=-7.533035D-01
MO Center= 1.5D+00, -3.0D-09, 1.2D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.568381 2 N s 56 0.306281 2 N s
10 -0.255986 1 La px 3 -0.189725 1 La s
48 -0.182383 2 N s 7 -0.160905 1 La px
2 0.154383 1 La s 47 -0.120188 2 N s
19 0.101241 1 La dxx 13 -0.095141 1 La px
Vector 7 Occ=1.000000D+00 E=-4.321402D-01
MO Center= 1.6D+00, -1.0D-08, 4.0D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.357384 2 N py 20 0.352250 1 La dxy
58 0.322944 2 N py 26 0.254098 1 La dxy
50 0.237846 2 N py 55 -0.141062 2 N pz
21 -0.139035 1 La dxz 59 -0.127468 2 N pz
27 -0.100294 1 La dxz 38 0.096032 1 La fxxy
Vector 8 Occ=1.000000D+00 E=-3.926096D-01
MO Center= 1.5D+00, -1.6D-10, -2.3D-11, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.411030 1 La dxz 55 0.329721 2 N pz
27 0.310265 1 La dxz 59 0.305577 2 N pz
51 0.223210 2 N pz 20 0.162237 1 La dxy
54 0.130143 2 N py 26 0.122464 1 La dxy
58 0.120613 2 N py 39 0.091926 1 La fxxz
Vector 9 Occ=1.000000D+00 E=-3.783310D-01
MO Center= 1.4D+00, 1.4D-08, -5.3D-09, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.368313 2 N px 19 -0.323700 1 La dxx
57 0.270033 2 N px 25 -0.263404 1 La dxx
49 0.250953 2 N px 56 0.208886 2 N s
22 0.174155 1 La dyy 3 0.168229 1 La s
24 0.165609 1 La dzz 60 0.147876 2 N s
Vector 10 Occ=0.000000D+00 E=-2.896113D-01
MO Center= -8.5D-02, -9.1D-09, 3.6D-09, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.568583 1 La dyz 29 0.485416 1 La dyz
5 -0.364650 1 La s 28 -0.344338 1 La dyy
22 -0.336586 1 La dyy 3 0.296328 1 La s
24 0.271859 1 La dzz 2 -0.222663 1 La s
30 0.175115 1 La dzz 35 0.159468 1 La dyz
Vector 11 Occ=0.000000D+00 E=-2.877690D-01
MO Center= -4.6D-02, -3.2D-09, 1.3D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.688992 1 La dyz 29 0.582362 1 La dyz
22 0.321972 1 La dyy 24 -0.321997 1 La dzz
28 0.272124 1 La dyy 30 -0.272189 1 La dzz
35 0.192126 1 La dyz 34 0.089770 1 La dyy
36 -0.089792 1 La dzz 41 -0.052492 1 La fxyz
Vector 12 Occ=0.000000D+00 E=-2.807075D-01
MO Center= -2.7D-01, -3.3D-09, 1.2D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.750091 1 La s 3 -0.528009 1 La s
2 0.404701 1 La s 23 0.302234 1 La dyz
30 0.279358 1 La dzz 29 0.245928 1 La dyz
24 0.224294 1 La dzz 13 -0.198553 1 La px
4 -0.181594 1 La s 1 -0.177700 1 La s
Vector 13 Occ=0.000000D+00 E=-2.371441D-01
MO Center= -2.5D-01, -7.3D-09, 2.9D-09, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.744414 1 La dxy 26 0.687828 1 La dxy
14 -0.410787 1 La py 32 0.401163 1 La dxy
11 0.301029 1 La py 21 -0.293825 1 La dxz
27 -0.271490 1 La dxz 58 -0.216705 2 N py
54 -0.181771 2 N py 15 0.162141 1 La pz
Vector 14 Occ=0.000000D+00 E=-2.242371D-01
MO Center= -2.6D-01, 2.0D-09, -6.1D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.670057 1 La dxz 27 0.633059 1 La dxz
15 -0.493615 1 La pz 33 0.433416 1 La dxz
12 0.360455 1 La pz 20 0.264476 1 La dxy
26 0.249872 1 La dxy 18 -0.221500 1 La pz
59 -0.221014 2 N pz 14 -0.194832 1 La py
Vector 15 Occ=0.000000D+00 E=-1.871109D-01
MO Center= -1.0D+00, 3.8D-09, -1.7D-09, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.678154 1 La s 60 -0.516661 2 N s
10 0.399780 1 La px 31 0.394328 1 La dxx
16 -0.375392 1 La px 61 0.237312 2 N px
57 0.229613 2 N px 30 -0.207818 1 La dzz
28 -0.198887 1 La dyy 6 0.190644 1 La s
Vector 16 Occ=0.000000D+00 E=-1.631223D-01
MO Center= 2.2D-01, 7.3D-09, -2.9D-09, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.931844 1 La py 17 0.863607 1 La py
11 -0.581725 1 La py 38 -0.431602 1 La fxxy
15 -0.367808 1 La pz 18 -0.340869 1 La pz
20 0.329061 1 La dxy 26 0.285256 1 La dxy
45 -0.264472 1 La fyzz 43 -0.259047 1 La fyyy
Vector 17 Occ=0.000000D+00 E=-1.538425D-01
MO Center= 3.0D-01, -3.6D-09, 1.2D-09, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.878402 1 La pz 15 0.805120 1 La pz
12 -0.509265 1 La pz 39 -0.423679 1 La fxxz
21 0.385850 1 La dxz 17 0.346710 1 La py
27 0.340655 1 La dxz 14 0.317779 1 La py
33 0.231943 1 La dxz 46 -0.215627 1 La fzzz
Vector 18 Occ=0.000000D+00 E=-1.010383D-01
MO Center= 1.8D+00, -1.9D-08, 7.4D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.818394 1 La s 16 1.431299 1 La px
60 -1.317197 2 N s 5 1.104353 1 La s
13 0.777627 1 La px 4 -0.601640 1 La s
36 -0.562307 1 La dzz 34 -0.527012 1 La dyy
28 -0.451616 1 La dyy 30 -0.438757 1 La dzz
Vector 19 Occ=0.000000D+00 E=-7.465504D-02
MO Center= -1.5D+00, -4.0D-09, 1.5D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.715792 1 La s 60 2.341180 2 N s
31 -2.178091 1 La dxx 16 -1.517584 1 La px
4 -1.258256 1 La s 36 -0.986777 1 La dzz
34 -0.976928 1 La dyy 25 -0.882114 1 La dxx
28 -0.720924 1 La dyy 30 -0.716383 1 La dzz
Vector 20 Occ=0.000000D+00 E=-3.924873D-02
MO Center= -3.6D-03, 2.3D-08, -9.0D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.044374 1 La dxy 33 -0.806923 1 La dxz
26 -0.736890 1 La dxy 20 -0.456096 1 La dxy
27 0.290854 1 La dxz 21 0.180023 1 La dxz
17 0.123498 1 La py 62 -0.089225 2 N py
38 -0.080066 1 La fxxy 58 -0.059263 2 N py
Vector 21 Occ=0.000000D+00 E=-3.479795D-02
MO Center= -5.3D-02, 1.2D-09, -4.1D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.108549 1 La dxz 32 0.832253 1 La dxy
27 -0.765412 1 La dxz 21 -0.457661 1 La dxz
26 -0.302111 1 La dxy 20 -0.180640 1 La dxy
18 0.157666 1 La pz 63 -0.148093 2 N pz
39 -0.089036 1 La fxxz 17 0.062231 1 La py
Vector 22 Occ=0.000000D+00 E=-3.297645D-02
MO Center= -2.8D-02, 1.4D-09, -5.7D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.517119 1 La dyz 34 0.697721 1 La dyy
36 -0.699355 1 La dzz 29 -0.590348 1 La dyz
23 -0.400986 1 La dyz 28 -0.272138 1 La dyy
30 0.271509 1 La dzz 22 -0.184587 1 La dyy
24 0.184658 1 La dzz
Vector 23 Occ=0.000000D+00 E=-3.294460D-02
MO Center= -2.5D-02, 1.5D-09, -5.7D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.395787 1 La dyz 34 -0.866636 1 La dyy
36 0.649143 1 La dzz 29 -0.543049 1 La dyz
23 -0.368679 1 La dyz 30 -0.336497 1 La dzz
28 0.253249 1 La dyy 22 0.204994 1 La dyy
24 -0.195366 1 La dzz 5 0.193233 1 La s
Vector 24 Occ=0.000000D+00 E=-4.178882D-03
MO Center= -8.4D-01, -1.0D-08, 4.1D-09, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.811598 2 N s 6 1.263849 1 La s
56 -1.211494 2 N s 36 -1.204560 1 La dzz
34 -1.165916 1 La dyy 61 -1.051303 2 N px
25 -0.897636 1 La dxx 4 -0.892962 1 La s
13 0.816653 1 La px 16 -0.605951 1 La px
Vector 25 Occ=0.000000D+00 E= 1.190702D-02
MO Center= 2.3D+00, -1.3D-08, 5.3D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.348437 1 La s 4 -3.589806 1 La s
6 3.293109 1 La s 60 -2.800099 2 N s
36 -2.514417 1 La dzz 34 -2.478287 1 La dyy
25 -2.135548 1 La dxx 61 1.963491 2 N px
31 -1.870374 1 La dxx 28 -1.550330 1 La dyy
Vector 26 Occ=0.000000D+00 E= 4.599380D-02
MO Center= 1.7D+00, -1.2D-07, 4.9D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -2.394956 2 N py 32 2.313684 1 La dxy
17 1.463610 1 La py 63 0.945305 2 N pz
33 -0.913226 1 La dxz 14 -0.605074 1 La py
18 -0.577696 1 La pz 58 0.458023 2 N py
11 0.314712 1 La py 26 -0.287349 1 La dxy
Vector 27 Occ=0.000000D+00 E= 5.242152D-02
MO Center= 1.2D+00, 1.3D-07, -5.4D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.690592 1 La s 6 5.688533 1 La s
4 -4.772058 1 La s 34 -3.539368 1 La dyy
36 -3.548530 1 La dzz 60 -2.847825 2 N s
31 -2.470162 1 La dxx 28 -2.356565 1 La dyy
30 -2.353328 1 La dzz 25 -2.106505 1 La dxx
Vector 28 Occ=0.000000D+00 E= 5.359767D-02
MO Center= 1.7D+00, -5.0D-11, 1.4D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 -2.402759 2 N pz 33 2.266307 1 La dxz
18 1.460403 1 La pz 62 -0.948384 2 N py
32 0.894526 1 La dxy 15 -0.671103 1 La pz
17 0.576431 1 La py 59 0.494422 2 N pz
12 0.342413 1 La pz 27 -0.289082 1 La dxz
Vector 29 Occ=0.000000D+00 E= 6.715069D-02
MO Center= 3.0D-02, 3.6D-08, -1.4D-08, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.752563 1 La py 11 -2.959443 1 La py
15 -2.665351 1 La pz 38 -2.337700 1 La fxxy
45 -2.167305 1 La fyzz 43 -2.152207 1 La fyyy
12 1.168142 1 La pz 39 0.922730 1 La fxxz
46 0.858939 1 La fzzz 44 0.827196 1 La fyyz
Vector 30 Occ=0.000000D+00 E= 7.031911D-02
MO Center= 1.4D-02, -2.0D-08, 8.8D-09, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.676487 2 N s 31 -5.291343 1 La dxx
5 4.674319 1 La s 4 -4.125281 1 La s
16 -3.428585 1 La px 6 3.333806 1 La s
56 -2.974661 2 N s 34 -2.351714 1 La dyy
36 -2.348549 1 La dzz 28 -2.059471 1 La dyy
Vector 31 Occ=0.000000D+00 E= 7.227291D-02
MO Center= 5.9D-02, 7.0D-10, -9.1D-10, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.786527 1 La pz 12 -2.973425 1 La pz
14 2.678745 1 La py 39 -2.354306 1 La fxxz
46 -2.174871 1 La fzzz 44 -2.158812 1 La fyyz
11 -1.173656 1 La py 38 -0.929280 1 La fxxy
45 -0.882322 1 La fyzz 43 -0.848385 1 La fyyy
Vector 32 Occ=0.000000D+00 E= 2.373492D-01
MO Center= 1.4D-01, 5.2D-10, -2.3D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 4.117403 1 La px 5 3.062794 1 La s
60 -2.565477 2 N s 41 -2.436490 1 La fxyz
42 -2.386474 1 La fxzz 10 -1.631713 1 La px
37 -1.376659 1 La fxxx 61 0.966363 2 N px
16 0.613088 1 La px 4 -0.572602 1 La s
Vector 33 Occ=0.000000D+00 E= 2.380948D-01
MO Center= 5.6D-02, 1.2D-09, -4.9D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.753612 1 La fxyz 40 1.287864 1 La fxyy
42 -1.288626 1 La fxzz 74 0.135104 2 N dyz
73 0.063196 2 N dyy 75 -0.063217 2 N dzz
Vector 34 Occ=0.000000D+00 E= 2.413242D-01
MO Center= -2.9D-02, -7.9D-10, 3.4D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.161119 1 La fyzz 44 -0.974931 1 La fyyz
43 -0.751362 1 La fyyy 46 0.255927 1 La fzzz
15 0.130430 1 La pz 14 0.058207 1 La py
12 -0.052844 1 La pz 39 -0.034973 1 La fxxz
Vector 35 Occ=0.000000D+00 E= 2.413248D-01
MO Center= -2.9D-02, -3.8D-10, 1.2D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.207315 1 La fyyz 45 0.871189 1 La fyzz
46 -0.705138 1 La fzzz 43 -0.359650 1 La fyyy
14 0.126207 1 La py 15 -0.056123 1 La pz
11 -0.051041 1 La py 38 -0.026583 1 La fxxy
Vector 36 Occ=0.000000D+00 E= 2.473331D-01
MO Center= 7.0D-01, 1.7D-10, -2.8D-11, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 12.176062 1 La px 5 11.277261 1 La s
60 -6.968795 2 N s 10 -4.821547 1 La px
37 -4.086481 1 La fxxx 40 -3.702108 1 La fxyy
4 -2.947196 1 La s 42 -2.810769 1 La fxzz
61 2.663898 2 N px 16 1.625527 1 La px
Vector 37 Occ=0.000000D+00 E= 2.999167D-01
MO Center= -4.2D-02, -1.0D-09, 4.2D-10, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.709481 1 La s 4 -16.283678 1 La s
25 -9.257482 1 La dxx 28 -8.525556 1 La dyy
30 -8.531913 1 La dzz 34 -6.848240 1 La dyy
36 -6.840139 1 La dzz 31 -6.685092 1 La dxx
6 6.028728 1 La s 3 2.708516 1 La s
Vector 38 Occ=0.000000D+00 E= 3.037129D-01
MO Center= 5.4D-02, 9.1D-10, -3.6D-10, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.140786 1 La fxxy 39 -0.844990 1 La fxxz
32 0.813643 1 La dxy 45 -0.737379 1 La fyzz
43 -0.723933 1 La fyyy 14 0.556124 1 La py
26 -0.392008 1 La dxy 62 -0.393227 2 N py
20 0.321432 1 La dxy 33 -0.321155 1 La dxz
Vector 39 Occ=0.000000D+00 E= 3.175752D-01
MO Center= 4.7D-02, 5.4D-11, 1.3D-12, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.125016 1 La fxxz 38 0.838768 1 La fxxy
33 0.809678 1 La dxz 46 -0.750851 1 La fzzz
44 -0.741196 1 La fyyz 15 0.604165 1 La pz
27 -0.436306 1 La dxz 21 0.389309 1 La dxz
63 -0.363553 2 N pz 32 0.319588 1 La dxy
Vector 40 Occ=0.000000D+00 E= 4.198927D-01
MO Center= -3.8D-01, 8.3D-10, -3.6D-10, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.304983 1 La s 31 -2.386186 1 La dxx
28 -2.159364 1 La dyy 30 -1.879502 1 La dzz
4 -1.572261 1 La s 56 -1.422372 2 N s
25 1.407819 1 La dxx 19 -1.180122 1 La dxx
60 1.157007 2 N s 57 0.780640 2 N px
Vector 41 Occ=0.000000D+00 E= 4.296180D-01
MO Center= -2.1D-02, 1.5D-09, -5.9D-10, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.287393 1 La dyz 23 -1.665182 1 La dyz
35 -1.087714 1 La dyz 28 1.043235 1 La dyy
30 -1.037977 1 La dzz 22 -0.758525 1 La dyy
24 0.756566 1 La dzz 34 -0.494751 1 La dyy
36 0.494911 1 La dzz 74 0.051614 2 N dyz
Vector 42 Occ=0.000000D+00 E= 4.298572D-01
MO Center= -2.6D-02, 1.6D-09, -6.2D-10, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.064532 1 La dyz 23 -1.503034 1 La dyz
30 1.317431 1 La dzz 35 -0.981769 1 La dyz
28 -0.952630 1 La dyy 24 -0.895006 1 La dzz
22 0.757664 1 La dyy 34 0.543756 1 La dyy
36 -0.535741 1 La dzz 5 -0.295471 1 La s
Vector 43 Occ=0.000000D+00 E= 4.490417D-01
MO Center= 5.2D-02, -9.2D-10, 3.6D-10, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.984531 1 La dxy 20 -2.067727 1 La dxy
32 -1.470957 1 La dxy 27 -1.178010 1 La dxz
21 0.816143 1 La dxz 33 0.580594 1 La dxz
38 0.378581 1 La fxxy 14 0.298594 1 La py
43 -0.206680 1 La fyyy 45 -0.203752 1 La fyzz
Vector 44 Occ=0.000000D+00 E= 4.591085D-01
MO Center= 5.5D-02, -9.2D-10, 3.9D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.007284 1 La dxz 21 -2.067173 1 La dxz
33 -1.476294 1 La dxz 26 1.186991 1 La dxy
20 -0.815924 1 La dxy 32 -0.582701 1 La dxy
39 0.448019 1 La fxxz 15 0.354643 1 La pz
44 -0.243032 1 La fyyz 46 -0.239518 1 La fzzz
Vector 45 Occ=0.000000D+00 E= 5.448902D-01
MO Center= 1.5D+00, -1.2D-08, 4.9D-09, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 8.128018 2 N s 60 -7.883828 2 N s
13 4.879729 1 La px 52 -3.309389 2 N s
4 2.397160 1 La s 16 2.278936 1 La px
40 -2.224763 1 La fxyy 42 -2.198699 1 La fxzz
31 2.086602 1 La dxx 10 -2.049449 1 La px
Vector 46 Occ=0.000000D+00 E= 6.338396D-01
MO Center= 1.5D+00, 1.3D-08, -5.2D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -10.965820 2 N s 13 10.598147 1 La px
25 4.519859 1 La dxx 57 4.495475 2 N px
42 -4.128770 1 La fxzz 40 -4.074661 1 La fxyy
10 -3.533033 1 La px 52 2.638593 2 N s
4 2.361953 1 La s 60 2.104443 2 N s
Vector 47 Occ=0.000000D+00 E= 6.530148D-01
MO Center= 2.1D+00, -2.8D-08, 1.1D-08, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.901341 2 N py 62 -1.483065 2 N py
26 -1.235442 1 La dxy 32 1.156663 1 La dxy
54 -0.779489 2 N py 59 -0.750473 2 N pz
38 -0.701850 1 La fxxy 63 0.585377 2 N pz
17 0.568534 1 La py 27 0.487638 1 La dxz
Vector 48 Occ=0.000000D+00 E= 6.789713D-01
MO Center= 2.2D+00, -2.8D-09, 1.2D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.887126 2 N pz 63 -1.454556 2 N pz
27 -1.161860 1 La dxz 33 1.108970 1 La dxz
55 -0.793742 2 N pz 58 0.744863 2 N py
39 -0.718608 1 La fxxz 62 -0.574124 2 N py
18 0.551455 1 La pz 26 -0.458595 1 La dxy
Vector 49 Occ=0.000000D+00 E= 6.888624D-01
MO Center= 1.4D+00, 2.4D-08, -9.6D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 11.348395 1 La px 56 -6.066250 2 N s
40 -5.430130 1 La fxyy 42 -5.419702 1 La fxzz
10 -4.243631 1 La px 25 3.848858 1 La dxx
5 -2.661898 1 La s 37 -2.561322 1 La fxxx
52 1.242743 2 N s 60 1.162860 2 N s
Vector 50 Occ=0.000000D+00 E= 7.754476D-01
MO Center= 1.5D-03, 1.5D-09, -5.8D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.430168 1 La py 43 -5.945983 1 La fyyy
45 -5.950769 1 La fyzz 38 -5.588467 1 La fxxy
15 -4.906220 1 La pz 11 -4.385971 1 La py
44 2.339876 1 La fyyz 46 2.349865 1 La fzzz
39 2.205782 1 La fxxz 12 1.731154 1 La pz
Vector 51 Occ=0.000000D+00 E= 7.833967D-01
MO Center= -3.1D-04, 4.9D-10, -1.5D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 12.412469 1 La pz 44 -5.935513 1 La fyyz
46 -5.940227 1 La fzzz 39 -5.603034 1 La fxxz
14 4.899235 1 La py 12 -4.377711 1 La pz
43 -2.341651 1 La fyyy 45 -2.351681 1 La fyzz
38 -2.211533 1 La fxxy 11 -1.727895 1 La py
Vector 52 Occ=0.000000D+00 E= 8.544712D-01
MO Center= 1.9D+00, 4.5D-09, -1.8D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.285033 2 N dyz 41 -0.849716 1 La fxyz
73 0.600553 2 N dyy 75 -0.600599 2 N dzz
40 -0.397048 1 La fxyy 42 0.397205 1 La fxzz
29 -0.294823 1 La dyz 28 -0.137813 1 La dyy
30 0.137772 1 La dzz 23 0.125845 1 La dyz
Vector 53 Occ=0.000000D+00 E= 8.552203D-01
MO Center= 1.9D+00, 3.8D-09, -1.5D-09, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.198779 2 N dyz 13 -1.025081 1 La px
40 0.819978 1 La fxyy 41 -0.791316 1 La fxyz
73 -0.757145 2 N dyy 56 0.695304 2 N s
75 0.525351 2 N dzz 5 0.404292 1 La s
10 0.336909 1 La px 25 -0.332356 1 La dxx
Vector 54 Occ=0.000000D+00 E= 9.712896D-01
MO Center= -8.9D-02, 6.4D-10, -2.4D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 20.891190 1 La px 5 10.888923 1 La s
37 -8.889922 1 La fxxx 40 -8.804377 1 La fxyy
42 -8.836820 1 La fxzz 10 -7.560813 1 La px
60 -5.475127 2 N s 28 -2.092508 1 La dyy
30 -2.100590 1 La dzz 61 1.692963 2 N px
Vector 55 Occ=0.000000D+00 E= 1.018956D+00
MO Center= 2.4D-01, 5.4D-11, -4.3D-11, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 24.003143 1 La s 25 -7.956005 1 La dxx
28 -7.345919 1 La dyy 30 -7.347090 1 La dzz
3 -6.624994 1 La s 13 -4.511707 1 La px
31 -4.100739 1 La dxx 34 -3.898767 1 La dyy
36 -3.896653 1 La dzz 6 2.824714 1 La s
Vector 56 Occ=0.000000D+00 E= 1.114885D+00
MO Center= 1.6D+00, 3.8D-10, -1.5D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.202951 1 La fxxy 71 1.992777 2 N dxy
26 1.178611 1 La dxy 39 -0.869520 1 La fxxz
58 -0.850310 2 N py 72 -0.786563 2 N dxz
14 -0.509909 1 La py 27 -0.465206 1 La dxz
59 0.335623 2 N pz 32 -0.309968 1 La dxy
Vector 57 Occ=0.000000D+00 E= 1.142886D+00
MO Center= 1.6D+00, -1.3D-09, 5.0D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.144579 1 La fxxz 72 1.996540 2 N dxz
27 1.165799 1 La dxz 59 -0.853248 2 N pz
38 0.846481 1 La fxxy 71 0.788049 2 N dxy
26 0.460149 1 La dxy 15 -0.432313 1 La pz
58 -0.336783 2 N py 33 -0.307962 1 La dxz
Vector 58 Occ=0.000000D+00 E= 1.597666D+00
MO Center= 1.5D+00, -6.3D-10, 2.5D-10, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 9.503827 2 N s 4 -7.126360 1 La s
3 4.610341 1 La s 57 -4.269656 2 N px
52 -2.518769 2 N s 13 -2.386245 1 La px
37 -2.283741 1 La fxxx 25 -2.175205 1 La dxx
75 -1.969670 2 N dzz 73 -1.951041 2 N dyy
Vector 59 Occ=0.000000D+00 E= 1.927320D+00
MO Center= 2.0D+00, -6.3D-10, 2.5D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 11.283765 2 N s 60 -4.619323 2 N s
73 -3.263649 2 N dyy 75 -3.271157 2 N dzz
70 -3.127467 2 N dxx 52 -2.502198 2 N s
16 1.229477 1 La px 5 0.960243 1 La s
31 0.944393 1 La dxx 4 0.884676 1 La s
Vector 60 Occ=0.000000D+00 E= 3.539264D+00
MO Center= 2.0D+00, 7.3D-10, -2.9D-10, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.507620 2 N py 50 -1.207348 2 N py
58 -1.019375 2 N py 55 -0.595069 2 N pz
62 0.558225 2 N py 51 0.476549 2 N pz
59 0.402355 2 N pz 14 0.348275 1 La py
32 -0.343304 1 La dxy 26 0.331048 1 La dxy
Vector 61 Occ=0.000000D+00 E= 3.581215D+00
MO Center= 2.0D+00, 2.7D-11, -1.2D-11, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.505828 2 N pz 51 -1.207742 2 N pz
59 -1.013126 2 N pz 54 0.594361 2 N py
63 0.554087 2 N pz 50 -0.476704 2 N py
58 -0.399888 2 N py 15 0.346177 1 La pz
33 -0.340373 1 La dxz 27 0.327606 1 La dxz
Vector 62 Occ=0.000000D+00 E= 3.678691D+00
MO Center= 1.9D+00, -1.7D-10, 6.4D-11, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.652696 1 La px 53 -1.723261 2 N px
4 1.699695 1 La s 37 -1.309651 1 La fxxx
49 1.311462 2 N px 57 1.045772 2 N px
10 -0.848568 1 La px 40 -0.799835 1 La fxyy
42 -0.800477 1 La fxzz 60 -0.737655 2 N s
Vector 63 Occ=0.000000D+00 E= 4.314133D+00
MO Center= -1.3D-02, 2.6D-11, -8.2D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 38.786517 1 La s 3 -21.420665 1 La s
5 12.768544 1 La s 22 -10.553813 1 La dyy
24 -10.554693 1 La dzz 19 -10.405893 1 La dxx
2 -4.931679 1 La s 28 -4.527607 1 La dyy
30 -4.526110 1 La dzz 25 -4.174645 1 La dxx
Vector 64 Occ=0.000000D+00 E= 4.472814D+00
MO Center= 2.0D+00, 5.7D-10, -2.2D-10, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.333669 2 N dyz 67 -0.745577 2 N dyy
69 0.680381 2 N dzz 74 -0.644741 2 N dyz
73 0.385155 2 N dyy 4 -0.359094 1 La s
75 -0.304202 2 N dzz 5 -0.235739 1 La s
3 0.216380 1 La s 41 0.186683 1 La fxyz
Vector 65 Occ=0.000000D+00 E= 4.473600D+00
MO Center= 2.0D+00, 5.6D-10, -2.2D-10, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.427805 2 N dyz 74 -0.690164 2 N dyz
67 0.667701 2 N dyy 69 -0.667695 2 N dzz
73 -0.322752 2 N dyy 75 0.322744 2 N dzz
41 0.199872 1 La fxyz 40 0.093472 1 La fxyy
42 -0.093464 1 La fxzz 29 0.066186 1 La dyz
Vector 66 Occ=0.000000D+00 E= 4.624792D+00
MO Center= 2.0D+00, 1.0D-10, -4.1D-11, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.859320 2 N dxy 71 -1.177402 2 N dxy
66 -0.733887 2 N dxz 38 -0.469161 1 La fxxy
72 0.464729 2 N dxz 26 -0.428296 1 La dxy
14 -0.315930 1 La py 58 0.294023 2 N py
39 0.185181 1 La fxxz 27 0.169051 1 La dxz
Vector 67 Occ=0.000000D+00 E= 4.665494D+00
MO Center= 2.0D+00, -3.8D-10, 1.5D-10, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.859404 2 N dxz 72 -1.173726 2 N dxz
65 0.733920 2 N dxy 39 -0.466332 1 La fxxz
71 -0.463278 2 N dxy 27 -0.426162 1 La dxz
15 -0.314885 1 La pz 59 0.293540 2 N pz
38 -0.184065 1 La fxxy 26 -0.168209 1 La dxy
Vector 68 Occ=0.000000D+00 E= 4.930640D+00
MO Center= 2.0D+00, -2.8D-10, 1.1D-10, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 4.326886 2 N s 13 -2.314767 1 La px
5 1.995728 1 La s 57 -1.932074 2 N px
25 -1.876228 1 La dxx 64 -1.202867 2 N dxx
75 -1.156383 2 N dzz 52 -1.145111 2 N s
73 -1.123521 2 N dyy 19 -0.800507 1 La dxx
Vector 69 Occ=0.000000D+00 E= 1.238403D+01
MO Center= 2.0D+00, -2.1D-11, -1.9D-11, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 7.026922 2 N s 56 5.761709 2 N s
64 -3.201512 2 N dxx 67 -3.197989 2 N dyy
69 -3.199651 2 N dzz 70 -2.431678 2 N dxx
73 -2.438961 2 N dyy 75 -2.438157 2 N dzz
60 -1.988757 2 N s 48 -1.847622 2 N s
Vector 70 Occ=0.000000D+00 E= 1.325526D+01
MO Center= -2.9D-02, 2.1D-11, -8.1D-12, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.560794 1 La py 38 -2.856626 1 La fxxy
43 -2.853031 1 La fyyy 45 -2.853018 1 La fyzz
8 -2.609216 1 La py 15 -1.800176 1 La pz
11 1.692922 1 La py 39 1.127529 1 La fxxz
44 1.126130 1 La fyyz 46 1.126102 1 La fzzz
Vector 71 Occ=0.000000D+00 E= 1.325872D+01
MO Center= -2.9D-02, 7.0D-12, 1.8D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 4.559646 1 La pz 39 -2.856012 1 La fxxz
44 -2.852479 1 La fyyz 46 -2.852466 1 La fzzz
9 -2.609266 1 La pz 14 1.799723 1 La py
12 1.693293 1 La pz 38 -1.127287 1 La fxxy
43 -1.125895 1 La fyyy 45 -1.125869 1 La fyzz
Vector 72 Occ=0.000000D+00 E= 1.340299D+01
MO Center= -2.2D-02, -6.5D-12, 8.7D-12, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 6.803560 1 La px 40 -3.775852 1 La fxyy
42 -3.775810 1 La fxzz 37 -3.659446 1 La fxxx
7 -2.809286 1 La px 5 1.152336 1 La s
10 1.147642 1 La px 60 -1.006932 2 N s
61 0.356823 2 N px 52 -0.309169 2 N s
Vector 73 Occ=0.000000D+00 E= 1.728173D+01
MO Center= -3.0D-02, 1.2D-12, 5.5D-13, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 32.684481 1 La s 3 -14.554038 1 La s
2 -11.000894 1 La s 19 -9.110522 1 La dxx
22 -9.142177 1 La dyy 24 -9.142210 1 La dzz
1 6.827814 1 La s 5 6.262657 1 La s
28 -2.326470 1 La dyy 30 -2.326440 1 La dzz
Vector 74 Occ=0.000000D+00 E= 3.543586D+01
MO Center= -2.9D-02, 1.7D-14, -4.8D-15, r^2= 8.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 15.035790 1 La s 2 -6.705439 1 La s
3 -6.380057 1 La s 1 5.620079 1 La s
19 -4.217039 1 La dxx 22 -4.228892 1 La dyy
24 -4.228896 1 La dzz 5 2.583435 1 La s
28 -0.972658 1 La dyy 30 -0.972654 1 La dzz
Vector 75 Occ=0.000000D+00 E= 4.887711D+01
MO Center= 2.0D+00, 7.1D-13, 3.6D-13, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.282079 2 N s 52 5.220159 2 N s
48 -4.331442 2 N s 47 2.611442 2 N s
70 -2.483872 2 N dxx 64 -2.465339 2 N dxx
67 -2.469021 2 N dyy 69 -2.468980 2 N dzz
73 -2.471294 2 N dyy 75 -2.471272 2 N dzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.413715D+01
MO Center= 2.0D+00, -3.6D-12, 1.3D-12, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.559759 2 N s 48 0.456988 2 N s
56 0.042840 2 N s 52 0.025098 2 N s
Vector 2 Occ=1.000000D+00 E=-1.640879D+00
MO Center= -2.4D-02, -9.6D-12, 6.1D-12, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.050102 1 La s 3 -0.982976 1 La s
1 -0.482507 1 La s 4 -0.346951 1 La s
Vector 3 Occ=1.000000D+00 E=-1.027433D+00
MO Center= 2.1D-01, -1.2D-09, 4.8D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.481746 1 La px 7 0.315366 1 La px
52 0.169260 2 N s 13 0.085933 1 La px
56 0.080593 2 N s 53 -0.059457 2 N px
48 -0.058373 2 N s 42 0.040247 1 La fxzz
47 -0.039014 2 N s 4 -0.038504 1 La s
Vector 4 Occ=1.000000D+00 E=-1.018737D+00
MO Center= -3.3D-02, 1.1D-09, -4.3D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.471835 1 La py 8 0.323408 1 La py
12 -0.186236 1 La pz 14 0.169447 1 La py
9 -0.127651 1 La pz 15 -0.066883 1 La pz
Vector 5 Occ=1.000000D+00 E=-1.013384D+00
MO Center= -3.5D-02, -6.7D-11, 2.8D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.470841 1 La pz 9 0.322955 1 La pz
11 0.185844 1 La py 15 0.170877 1 La pz
8 0.127472 1 La py 14 0.067445 1 La py
Vector 6 Occ=1.000000D+00 E=-7.113841D-01
MO Center= 1.6D+00, -4.3D-10, 1.6D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.559636 2 N s 56 0.322344 2 N s
10 -0.226725 1 La px 3 -0.199254 1 La s
48 -0.182379 2 N s 2 0.158362 1 La s
7 -0.144872 1 La px 47 -0.120695 2 N s
19 0.114064 1 La dxx 13 -0.105172 1 La px
Vector 7 Occ=1.000000D+00 E=-3.774916D-01
MO Center= 1.4D+00, -3.7D-11, -1.3D-10, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.453016 1 La dxz 27 0.347190 1 La dxz
55 0.312099 2 N pz 59 0.291442 2 N pz
51 0.212510 2 N pz 20 0.178808 1 La dxy
26 0.137038 1 La dxy 54 0.123188 2 N py
58 0.115034 2 N py 39 0.090589 1 La fxxz
Vector 8 Occ=1.000000D+00 E=-3.636014D-01
MO Center= 1.4D+00, 2.3D-08, -8.9D-09, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -0.352956 2 N px 19 0.343894 1 La dxx
25 0.266261 1 La dxx 57 -0.255409 2 N px
49 -0.241488 2 N px 56 -0.229201 2 N s
22 -0.190395 1 La dyy 24 -0.169437 1 La dzz
60 -0.154897 2 N s 3 -0.142660 1 La s
Vector 9 Occ=0.000000D+00 E=-3.597495D-01
MO Center= 1.3D+00, -2.4D-08, 9.6D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.505502 1 La dxy 26 0.385991 1 La dxy
54 0.290537 2 N py 58 0.274588 2 N py
21 -0.199525 1 La dxz 50 0.196723 2 N py
27 -0.152353 1 La dxz 55 -0.114677 2 N pz
59 -0.108382 2 N pz 32 0.090677 1 La dxy
Vector 10 Occ=0.000000D+00 E=-2.867044D-01
MO Center= -6.1D-02, -3.7D-09, 1.5D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.618024 1 La dyz 29 0.524425 1 La dyz
22 -0.347262 1 La dyy 28 -0.332337 1 La dyy
24 0.316789 1 La dzz 30 0.231137 1 La dzz
5 -0.216292 1 La s 3 0.171677 1 La s
35 0.171345 1 La dyz 2 -0.133403 1 La s
Vector 11 Occ=0.000000D+00 E=-2.864969D-01
MO Center= -4.8D-02, -2.7D-09, 1.1D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.690069 1 La dyz 29 0.583011 1 La dyz
22 0.321201 1 La dyy 24 -0.321277 1 La dzz
28 0.271271 1 La dyy 30 -0.271527 1 La dzz
35 0.193881 1 La dyz 34 0.090217 1 La dyy
36 -0.090298 1 La dzz 41 -0.056176 1 La fxyz
Vector 12 Occ=0.000000D+00 E=-2.807877D-01
MO Center= -3.3D-01, -3.1D-09, 1.2D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.820200 1 La s 3 -0.584579 1 La s
2 0.443813 1 La s 13 -0.236298 1 La px
30 0.234783 1 La dzz 1 -0.194795 1 La s
60 -0.194058 2 N s 4 -0.184867 1 La s
23 0.174662 1 La dyz 24 0.154511 1 La dzz
Vector 13 Occ=0.000000D+00 E=-2.214751D-01
MO Center= -2.4D-01, 3.2D-09, -1.0D-09, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.629582 1 La dxz 27 0.597668 1 La dxz
15 -0.534066 1 La pz 33 0.435186 1 La dxz
12 0.388885 1 La pz 18 -0.254813 1 La pz
20 0.248502 1 La dxy 26 0.235905 1 La dxy
59 -0.225189 2 N pz 14 -0.210800 1 La py
Vector 14 Occ=0.000000D+00 E=-2.152581D-01
MO Center= -2.0D-01, 2.2D-08, -8.8D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.610897 1 La py 20 -0.583598 1 La dxy
26 -0.552318 1 La dxy 11 -0.434550 1 La py
32 -0.409535 1 La dxy 17 0.303282 1 La py
15 -0.241127 1 La pz 21 0.230351 1 La dxz
58 0.229078 2 N py 43 -0.219425 1 La fyyy
Vector 15 Occ=0.000000D+00 E=-1.839569D-01
MO Center= -9.6D-01, -7.4D-10, 1.2D-10, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.637097 1 La s 60 -0.507233 2 N s
31 0.414659 1 La dxx 16 -0.374404 1 La px
10 0.370998 1 La px 57 0.236419 2 N px
61 0.234798 2 N px 6 0.204712 1 La s
30 -0.201518 1 La dzz 36 -0.197909 1 La dzz
Vector 16 Occ=0.000000D+00 E=-1.522934D-01
MO Center= 3.4D-01, -1.6D-09, 6.7D-10, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.882693 1 La pz 15 0.763421 1 La pz
12 -0.481591 1 La pz 39 -0.431513 1 La fxxz
21 0.408797 1 La dxz 27 0.364574 1 La dxz
17 0.348430 1 La py 14 0.301347 1 La py
33 0.259459 1 La dxz 63 -0.237304 2 N pz
Vector 17 Occ=0.000000D+00 E=-1.494048D-01
MO Center= 4.1D-01, -2.5D-09, 1.0D-09, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.876570 1 La py 14 0.790623 1 La py
11 -0.481119 1 La py 38 -0.473644 1 La fxxy
20 0.434150 1 La dxy 26 0.386488 1 La dxy
18 -0.346011 1 La pz 32 0.321239 1 La dxy
15 -0.312088 1 La pz 62 -0.292019 2 N py
Vector 18 Occ=0.000000D+00 E=-9.554675D-02
MO Center= 1.8D+00, 6.8D-09, -2.7D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.223515 1 La s 16 1.370141 1 La px
60 -1.317727 2 N s 5 1.228174 1 La s
13 0.782095 1 La px 4 -0.741453 1 La s
34 -0.660429 1 La dyy 36 -0.650896 1 La dzz
30 -0.525358 1 La dzz 28 -0.517054 1 La dyy
Vector 19 Occ=0.000000D+00 E=-7.389694D-02
MO Center= -1.5D+00, 2.7D-09, -9.6D-10, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.474405 1 La s 60 2.667170 2 N s
31 -2.216624 1 La dxx 16 -1.740428 1 La px
4 -1.153646 1 La s 34 -0.898864 1 La dyy
36 -0.893761 1 La dzz 5 -0.869509 1 La s
25 -0.846820 1 La dxx 13 -0.775689 1 La px
Vector 20 Occ=0.000000D+00 E=-3.485397D-02
MO Center= -8.7D-02, 1.7D-08, -6.8D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.148093 1 La dxz 32 0.847849 1 La dxy
27 -0.769287 1 La dxz 21 -0.457220 1 La dxz
26 -0.303636 1 La dxy 63 -0.187804 2 N pz
18 0.179756 1 La pz 20 -0.180465 1 La dxy
39 -0.104882 1 La fxxz 15 0.088651 1 La pz
Vector 21 Occ=0.000000D+00 E=-3.268313D-02
MO Center= -2.8D-02, -1.5D-08, 5.9D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.507018 1 La dyz 34 0.705046 1 La dyy
36 -0.705011 1 La dzz 29 -0.588687 1 La dyz
23 -0.396887 1 La dyz 28 -0.275413 1 La dyy
30 0.275406 1 La dzz 22 -0.185672 1 La dyy
24 0.185666 1 La dzz
Vector 22 Occ=0.000000D+00 E=-3.201250D-02
MO Center= -2.9D-02, 8.0D-08, -3.2D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.408925 1 La dyz 36 0.755986 1 La dzz
34 -0.749834 1 La dyy 29 -0.549454 1 La dyz
23 -0.370885 1 La dyz 28 0.317620 1 La dyy
30 -0.269629 1 La dzz 22 0.204034 1 La dyy
24 -0.192343 1 La dzz 5 -0.119549 1 La s
Vector 23 Occ=0.000000D+00 E=-3.087469D-02
MO Center= -1.2D-01, -9.5D-08, 3.8D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.165596 1 La dxy 33 -0.854761 1 La dxz
26 -0.758170 1 La dxy 20 -0.458189 1 La dxy
27 0.299250 1 La dxz 62 -0.207316 2 N py
17 0.185309 1 La py 21 0.180847 1 La dxz
38 -0.119198 1 La fxxy 14 0.112625 1 La py
Vector 24 Occ=0.000000D+00 E=-2.679820D-03
MO Center= -8.0D-01, 9.9D-09, -3.9D-09, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.545150 1 La s 60 1.402608 2 N s
36 -1.393131 1 La dzz 34 -1.338121 1 La dyy
56 -1.133184 2 N s 4 -1.084784 1 La s
25 -1.025009 1 La dxx 61 -0.949774 2 N px
13 0.869634 1 La px 10 -0.574686 1 La px
Vector 25 Occ=0.000000D+00 E= 1.473005D-02
MO Center= 2.2D+00, 2.1D-09, -7.9D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.791555 1 La s 4 -3.841886 1 La s
6 3.488318 1 La s 60 -2.635682 2 N s
34 -2.611255 1 La dyy 36 -2.599453 1 La dzz
25 -2.202761 1 La dxx 31 -2.191218 1 La dxx
61 1.977863 2 N px 28 -1.682517 1 La dyy
Vector 26 Occ=0.000000D+00 E= 5.463967D-02
MO Center= 1.2D+00, 9.5D-08, -3.7D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.704708 1 La s 6 5.754246 1 La s
4 -4.905284 1 La s 34 -3.583467 1 La dyy
36 -3.576358 1 La dzz 31 -2.737420 1 La dxx
28 -2.432258 1 La dyy 30 -2.434312 1 La dzz
60 -2.356559 2 N s 25 -2.125312 1 La dxx
Vector 27 Occ=0.000000D+00 E= 5.568186D-02
MO Center= 1.7D+00, -5.4D-10, -2.5D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 -2.383950 2 N pz 33 2.211376 1 La dxz
18 1.480609 1 La pz 15 -0.943337 1 La pz
62 -0.940927 2 N py 32 0.872816 1 La dxy
17 0.584372 1 La py 59 0.512834 2 N pz
12 0.461813 1 La pz 14 -0.372242 1 La py
Vector 28 Occ=0.000000D+00 E= 5.977530D-02
MO Center= 1.5D+00, -9.5D-08, 3.8D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -2.301692 2 N py 32 2.106642 1 La dxy
14 -1.732418 1 La py 17 1.544143 1 La py
63 0.908438 2 N pz 33 -0.831450 1 La dxz
11 0.807967 1 La py 15 0.683910 1 La pz
18 -0.609470 1 La pz 43 0.570693 1 La fyyy
Vector 29 Occ=0.000000D+00 E= 7.050926D-02
MO Center= 3.0D-01, 3.5D-08, -1.4D-08, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.550623 1 La py 11 -2.861834 1 La py
15 -2.588840 1 La pz 38 -2.312091 1 La fxxy
45 -2.089774 1 La fyzz 43 -2.078700 1 La fyyy
12 1.131014 1 La pz 39 0.913737 1 La fxxz
32 0.883765 1 La dxy 62 -0.868282 2 N py
Vector 30 Occ=0.000000D+00 E= 7.160270D-02
MO Center= 1.2D-01, -9.2D-10, 6.1D-10, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.754866 1 La pz 12 -2.957702 1 La pz
14 2.669403 1 La py 39 -2.352147 1 La fxxz
46 -2.161438 1 La fzzz 44 -2.150649 1 La fyyz
11 -1.168829 1 La py 38 -0.929539 1 La fxxy
45 -0.870220 1 La fyzz 43 -0.847381 1 La fyyy
Vector 31 Occ=0.000000D+00 E= 7.488758D-02
MO Center= 1.5D-01, -5.0D-08, 2.0D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.996274 2 N s 31 -5.056784 1 La dxx
5 3.815538 1 La s 4 -3.759909 1 La s
16 -3.533804 1 La px 56 -3.217130 2 N s
6 2.923105 1 La s 34 -2.103810 1 La dyy
36 -2.094240 1 La dzz 28 -1.878890 1 La dyy
Vector 32 Occ=0.000000D+00 E= 2.415593D-01
MO Center= -2.8D-02, 9.7D-10, -3.8D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.164243 1 La fyyz 45 0.957322 1 La fyzz
46 -0.690374 1 La fzzz 43 -0.398346 1 La fyyy
14 0.112132 1 La py 11 -0.046262 1 La py
15 -0.043914 1 La pz 38 0.040438 1 La fxxy
32 0.031887 1 La dxy
Vector 33 Occ=0.000000D+00 E= 2.415904D-01
MO Center= -2.8D-02, 9.2D-10, -3.7D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.118548 1 La fyzz 44 -1.073211 1 La fyyz
43 -0.736064 1 La fyyy 46 0.282464 1 La fzzz
15 0.103517 1 La pz 39 0.044715 1 La fxxz
12 -0.042746 1 La pz 14 0.041103 1 La py
33 0.031481 1 La dxz
Vector 34 Occ=0.000000D+00 E= 2.466075D-01
MO Center= 4.2D-02, -1.3D-09, 5.0D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.768193 1 La fxyz 40 1.291360 1 La fxyy
42 -1.292506 1 La fxzz 74 0.117258 2 N dyz
73 0.054708 2 N dyy 75 -0.054748 2 N dzz
23 0.036561 1 La dyz
Vector 35 Occ=0.000000D+00 E= 2.469854D-01
MO Center= 8.9D-02, -1.3D-09, 4.9D-10, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.628952 1 La s 13 3.238558 1 La px
41 2.498934 1 La fxyz 40 -2.208300 1 La fxyy
60 -1.965489 2 N s 10 -1.284231 1 La px
37 -1.081061 1 La fxxx 4 -1.061142 1 La s
61 0.741003 2 N px 30 -0.555064 1 La dzz
Vector 36 Occ=0.000000D+00 E= 2.508086D-01
MO Center= 6.9D-01, -8.6D-10, 3.6D-10, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 12.707938 1 La s 13 12.286007 1 La px
60 -7.134556 2 N s 10 -4.868821 1 La px
37 -4.139976 1 La fxxx 42 -3.631192 1 La fxzz
4 -3.565173 1 La s 40 -2.922896 1 La fxyy
61 2.710837 2 N px 28 -1.827293 1 La dyy
Vector 37 Occ=0.000000D+00 E= 3.018822D-01
MO Center= 3.0D-03, 1.3D-09, -4.9D-10, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.088210 1 La s 4 -16.088697 1 La s
25 -9.191093 1 La dxx 28 -8.438114 1 La dyy
30 -8.435030 1 La dzz 34 -6.769163 1 La dyy
36 -6.771701 1 La dzz 31 -6.654843 1 La dxx
6 5.976372 1 La s 3 2.665982 1 La s
Vector 38 Occ=0.000000D+00 E= 3.186885D-01
MO Center= 4.2D-02, 9.9D-11, -1.7D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.108319 1 La fxxz 38 0.832053 1 La fxxy
33 0.814862 1 La dxz 46 -0.775027 1 La fzzz
44 -0.727385 1 La fyyz 15 0.643459 1 La pz
27 -0.462838 1 La dxz 21 0.422923 1 La dxz
45 -0.376675 1 La fyzz 63 -0.350247 2 N pz
Vector 39 Occ=0.000000D+00 E= 3.222830D-01
MO Center= 3.0D-02, -2.0D-09, 8.0D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.026420 1 La fxxy 45 -0.875816 1 La fyzz
14 0.840733 1 La py 32 0.825620 1 La dxy
43 -0.828133 1 La fyyy 39 -0.799725 1 La fxxz
26 -0.499110 1 La dxy 20 0.461629 1 La dxy
11 -0.357065 1 La py 46 0.356589 1 La fzzz
Vector 40 Occ=0.000000D+00 E= 4.213181D-01
MO Center= -3.6D-01, 1.3D-09, -5.6D-10, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.415258 1 La s 31 -2.377808 1 La dxx
28 -2.352753 1 La dyy 30 -1.713180 1 La dzz
4 -1.601849 1 La s 56 -1.558403 2 N s
25 1.327970 1 La dxx 60 1.210438 2 N s
19 -1.148967 1 La dxx 57 0.783635 2 N px
Vector 41 Occ=0.000000D+00 E= 4.307494D-01
MO Center= -1.9D-02, 1.2D-09, -5.0D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.267991 1 La dyz 23 -1.650704 1 La dyz
35 -1.076173 1 La dyz 28 1.055739 1 La dyy
30 -1.050418 1 La dzz 22 -0.767140 1 La dyy
24 0.765784 1 La dzz 34 -0.499027 1 La dyy
36 0.500356 1 La dzz 74 0.040845 2 N dyz
Vector 42 Occ=0.000000D+00 E= 4.317750D-01
MO Center= -5.0D-02, 5.7D-10, -2.4D-10, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.019499 1 La dyz 30 1.699759 1 La dzz
23 -1.469770 1 La dyz 5 -1.303424 1 La s
35 -0.957644 1 La dyz 24 -0.947213 1 La dzz
31 0.722505 1 La dxx 34 0.667298 1 La dyy
22 0.636637 1 La dyy 56 0.532002 2 N s
Vector 43 Occ=0.000000D+00 E= 4.603910D-01
MO Center= 5.4D-02, -4.7D-10, 2.0D-10, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.021886 1 La dxz 21 -2.063790 1 La dxz
33 -1.483618 1 La dxz 26 1.192928 1 La dxy
20 -0.814706 1 La dxy 32 -0.585679 1 La dxy
39 0.487364 1 La fxxz 15 0.377036 1 La pz
46 -0.257082 1 La fzzz 44 -0.253135 1 La fyyz
Vector 44 Occ=0.000000D+00 E= 4.631895D-01
MO Center= 5.3D-02, -5.3D-10, 2.1D-10, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 3.045511 1 La dxy 20 -2.055895 1 La dxy
32 -1.503066 1 La dxy 27 -1.202250 1 La dxz
21 0.811589 1 La dxz 33 0.593350 1 La dxz
38 0.520893 1 La fxxy 14 0.435493 1 La py
45 -0.294812 1 La fyzz 43 -0.290588 1 La fyyy
Vector 45 Occ=0.000000D+00 E= 5.617968D-01
MO Center= 1.5D+00, 1.0D-09, -4.1D-10, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -7.625750 2 N s 56 7.306874 2 N s
13 5.619464 1 La px 52 -3.118893 2 N s
4 2.587521 1 La s 42 -2.485306 1 La fxzz
40 -2.465515 1 La fxyy 10 -2.288473 1 La px
16 2.194343 1 La px 31 1.958342 1 La dxx
Vector 46 Occ=0.000000D+00 E= 6.454759D-01
MO Center= 1.4D+00, -3.0D-09, 1.2D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -12.004816 2 N s 13 11.048439 1 La px
25 4.730184 1 La dxx 57 4.489777 2 N px
40 -4.335144 1 La fxyy 42 -4.311399 1 La fxzz
10 -3.679360 1 La px 52 2.974714 2 N s
60 2.707301 2 N s 4 2.353401 1 La s
Vector 47 Occ=0.000000D+00 E= 6.900449D-01
MO Center= 2.2D+00, 4.6D-10, -3.7D-11, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.876573 2 N pz 63 -1.440773 2 N pz
27 -1.117530 1 La dxz 33 1.083848 1 La dxz
55 -0.801229 2 N pz 39 -0.739198 1 La fxxz
58 0.740703 2 N py 62 -0.568688 2 N py
18 0.540958 1 La pz 26 -0.441101 1 La dxy
Vector 48 Occ=0.000000D+00 E= 6.993525D-01
MO Center= 1.5D+00, 8.4D-08, -3.3D-08, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.964906 1 La px 40 -5.264048 1 La fxyy
42 -5.280502 1 La fxzz 56 -5.217281 2 N s
10 -4.130072 1 La px 25 3.595056 1 La dxx
5 -2.593510 1 La s 37 -2.602460 1 La fxxx
52 1.018443 2 N s 4 0.965611 1 La s
Vector 49 Occ=0.000000D+00 E= 7.048039D-01
MO Center= 2.2D+00, -8.0D-08, 3.2D-08, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.856634 2 N py 62 -1.424667 2 N py
26 -1.049765 1 La dxy 32 1.050970 1 La dxy
54 -0.813171 2 N py 38 -0.791076 1 La fxxy
59 -0.732831 2 N pz 63 0.562330 2 N pz
17 0.523857 1 La py 14 0.504317 1 La py
Vector 50 Occ=0.000000D+00 E= 7.808079D-01
MO Center= 5.0D-04, -6.4D-10, 2.5D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.411749 1 La py 43 -5.931315 1 La fyyy
45 -5.933715 1 La fyzz 38 -5.627492 1 La fxxy
15 -4.887209 1 La pz 11 -4.378097 1 La py
44 2.332022 1 La fyyz 46 2.336961 1 La fzzz
39 2.215874 1 La fxxz 12 1.723907 1 La pz
Vector 51 Occ=0.000000D+00 E= 7.829824D-01
MO Center= -7.3D-04, -3.2D-11, 4.1D-11, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 12.413128 1 La pz 44 -5.936573 1 La fyyz
46 -5.939038 1 La fzzz 39 -5.611505 1 La fxxz
14 4.887749 1 La py 12 -4.377576 1 La pz
43 -2.336977 1 La fyyy 45 -2.342256 1 La fyzz
38 -2.209555 1 La fxxy 11 -1.723697 1 La py
Vector 52 Occ=0.000000D+00 E= 8.972593D-01
MO Center= 1.9D+00, -7.3D-10, 2.9D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.289445 2 N dyz 41 -0.812761 1 La fxyz
73 0.602844 2 N dyy 75 -0.602839 2 N dzz
40 -0.379979 1 La fxyy 42 0.379988 1 La fxzz
29 -0.274266 1 La dyz 28 -0.128206 1 La dyy
30 0.128251 1 La dzz 23 0.112717 1 La dyz
Vector 53 Occ=0.000000D+00 E= 9.035683D-01
MO Center= 1.9D+00, -2.4D-09, 9.7D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.205657 2 N dyz 41 -0.754044 1 La fxyz
75 0.686552 2 N dzz 42 -0.653342 1 La fxzz
13 0.624340 1 La px 73 -0.602866 2 N dyy
5 -0.273468 1 La s 56 -0.265896 2 N s
29 -0.253414 1 La dyz 28 0.228265 1 La dyy
Vector 54 Occ=0.000000D+00 E= 9.775296D-01
MO Center= -2.1D-01, -3.7D-10, 1.6D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 20.203639 1 La px 5 13.278760 1 La s
37 -8.694122 1 La fxxx 40 -8.555640 1 La fxyy
42 -8.535921 1 La fxzz 10 -7.329483 1 La px
60 -5.342759 2 N s 28 -2.833504 1 La dyy
30 -2.830058 1 La dzz 25 -2.322401 1 La dxx
Vector 55 Occ=0.000000D+00 E= 1.024947D+00
MO Center= 3.6D-01, -2.2D-11, -9.4D-12, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 22.726341 1 La s 25 -7.696188 1 La dxx
28 -7.082523 1 La dyy 30 -7.090055 1 La dzz
3 -6.520698 1 La s 13 -6.401559 1 La px
31 -4.059134 1 La dxx 34 -3.746474 1 La dyy
36 -3.745796 1 La dzz 6 2.742277 1 La s
Vector 56 Occ=0.000000D+00 E= 1.151482D+00
MO Center= 1.6D+00, 3.4D-10, -1.3D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.118629 1 La fxxz 72 1.997732 2 N dxz
27 1.160874 1 La dxz 59 -0.857244 2 N pz
38 0.836237 1 La fxxy 71 0.788513 2 N dxy
26 0.458202 1 La dxy 15 -0.398520 1 La pz
58 -0.338358 2 N py 33 -0.307949 1 La dxz
Vector 57 Occ=0.000000D+00 E= 1.159051D+00
MO Center= 1.6D+00, 1.6D-09, -6.2D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.108145 1 La fxxy 71 1.997928 2 N dxy
26 1.158322 1 La dxy 58 -0.867324 2 N py
39 -0.832089 1 La fxxz 72 -0.788591 2 N dxz
27 -0.457195 1 La dxz 14 -0.388299 1 La py
59 0.342337 2 N pz 32 -0.310364 1 La dxy
Vector 58 Occ=0.000000D+00 E= 1.616919D+00
MO Center= 1.5D+00, -9.5D-11, 3.6D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 9.440400 2 N s 4 -7.110865 1 La s
3 4.573439 1 La s 57 -4.258587 2 N px
52 -2.520584 2 N s 13 -2.454942 1 La px
37 -2.233078 1 La fxxx 25 -2.183814 1 La dxx
73 -1.954667 2 N dyy 75 -1.943749 2 N dzz
Vector 59 Occ=0.000000D+00 E= 1.961636D+00
MO Center= 2.0D+00, 1.0D-10, -3.9D-11, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 11.197223 2 N s 60 -4.572310 2 N s
73 -3.251466 2 N dyy 75 -3.251999 2 N dzz
70 -3.107835 2 N dxx 52 -2.463580 2 N s
16 1.216342 1 La px 5 0.949529 1 La s
31 0.934321 1 La dxx 4 0.886849 1 La s
Vector 60 Occ=0.000000D+00 E= 3.599896D+00
MO Center= 2.0D+00, 2.3D-12, -2.1D-12, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.504499 2 N pz 51 -1.208114 2 N pz
59 -1.009742 2 N pz 54 0.593851 2 N py
63 0.551972 2 N pz 50 -0.476863 2 N py
58 -0.398562 2 N py 15 0.344542 1 La pz
33 -0.338837 1 La dxz 27 0.325659 1 La dxz
Vector 61 Occ=0.000000D+00 E= 3.623643D+00
MO Center= 2.0D+00, -3.1D-10, 1.2D-10, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.500932 2 N py 50 -1.209539 2 N py
58 -1.004358 2 N py 55 -0.592443 2 N pz
62 0.548939 2 N py 51 0.477426 2 N pz
59 0.396437 2 N pz 14 0.340985 1 La py
32 -0.336554 1 La dxy 26 0.322507 1 La dxy
Vector 62 Occ=0.000000D+00 E= 3.697513D+00
MO Center= 1.9D+00, 2.8D-10, -1.2D-10, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.643359 1 La px 4 1.785345 1 La s
53 -1.721657 2 N px 37 -1.306115 1 La fxxx
49 1.311450 2 N px 57 1.042493 2 N px
10 -0.845098 1 La px 40 -0.797597 1 La fxyy
42 -0.796846 1 La fxzz 60 -0.728632 2 N s
Vector 63 Occ=0.000000D+00 E= 4.316271D+00
MO Center= -1.3D-02, -5.2D-12, 4.5D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 38.781295 1 La s 3 -21.420803 1 La s
5 12.772193 1 La s 22 -10.553431 1 La dyy
24 -10.553909 1 La dzz 19 -10.407202 1 La dxx
2 -4.930811 1 La s 28 -4.528665 1 La dyy
30 -4.528624 1 La dzz 25 -4.181019 1 La dxx
Vector 64 Occ=0.000000D+00 E= 4.551060D+00
MO Center= 2.0D+00, -3.2D-10, 1.3D-10, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.427978 2 N dyz 74 -0.685644 2 N dyz
67 0.667643 2 N dyy 69 -0.667641 2 N dzz
73 -0.320570 2 N dyy 75 0.320567 2 N dzz
41 0.197238 1 La fxyz 40 0.092219 1 La fxyy
42 -0.092216 1 La fxzz 29 0.065214 1 La dyz
Vector 65 Occ=0.000000D+00 E= 4.563088D+00
MO Center= 2.0D+00, -7.9D-10, 3.1D-10, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.333643 2 N dyz 69 0.742477 2 N dzz
67 -0.683747 2 N dyy 74 -0.639568 2 N dyz
75 -0.387851 2 N dzz 73 0.296115 2 N dyy
4 0.185733 1 La s 56 0.186541 2 N s
41 0.183772 1 La fxyz 5 0.174131 1 La s
Vector 66 Occ=0.000000D+00 E= 4.679918D+00
MO Center= 2.0D+00, 3.0D-10, -1.2D-10, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.859444 2 N dxz 72 -1.172211 2 N dxz
65 0.733882 2 N dxy 39 -0.465178 1 La fxxz
71 -0.462646 2 N dxy 27 -0.425231 1 La dxz
15 -0.314362 1 La pz 59 0.293515 2 N pz
38 -0.183596 1 La fxxy 26 -0.167829 1 La dxy
Vector 67 Occ=0.000000D+00 E= 4.700319D+00
MO Center= 2.0D+00, 8.1D-10, -3.2D-10, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.859504 2 N dxy 71 -1.170410 2 N dxy
66 -0.733905 2 N dxz 38 -0.463926 1 La fxxy
72 0.461935 2 N dxz 26 -0.423999 1 La dxy
14 -0.313391 1 La py 58 0.293297 2 N py
39 0.183101 1 La fxxz 27 0.167343 1 La dxz
Vector 68 Occ=0.000000D+00 E= 4.969258D+00
MO Center= 2.0D+00, -1.1D-10, 4.8D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 4.360336 2 N s 13 -2.305094 1 La px
5 1.954882 1 La s 57 -1.924271 2 N px
25 -1.856343 1 La dxx 64 -1.206013 2 N dxx
73 -1.170447 2 N dyy 52 -1.136527 2 N s
75 -1.138076 2 N dzz 19 -0.770036 1 La dxx
Vector 69 Occ=0.000000D+00 E= 1.242503D+01
MO Center= 2.0D+00, -2.1D-11, -2.0D-11, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 7.026118 2 N s 56 5.752492 2 N s
64 -3.199443 2 N dxx 67 -3.198549 2 N dyy
69 -3.198255 2 N dzz 70 -2.430395 2 N dxx
73 -2.435551 2 N dyy 75 -2.435671 2 N dzz
60 -1.988219 2 N s 48 -1.845904 2 N s
Vector 70 Occ=0.000000D+00 E= 1.325642D+01
MO Center= -2.9D-02, 1.8D-11, -7.2D-12, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.560175 1 La py 38 -2.856106 1 La fxxy
43 -2.852719 1 La fyyy 45 -2.852730 1 La fyzz
8 -2.609113 1 La py 15 -1.800505 1 La pz
11 1.693003 1 La py 39 1.127683 1 La fxxz
44 1.126331 1 La fyyz 46 1.126352 1 La fzzz
Vector 71 Occ=0.000000D+00 E= 1.325869D+01
MO Center= -2.9D-02, 7.5D-12, 1.9D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 4.559467 1 La pz 39 -2.855869 1 La fxxz
44 -2.852360 1 La fyyz 46 -2.852363 1 La fzzz
9 -2.609153 1 La pz 14 1.800224 1 La py
12 1.693217 1 La pz 38 -1.127589 1 La fxxy
43 -1.126203 1 La fyyy 45 -1.126210 1 La fyzz
Vector 72 Occ=0.000000D+00 E= 1.340381D+01
MO Center= -2.1D-02, -5.3D-12, 8.3D-12, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 6.801327 1 La px 40 -3.774729 1 La fxyy
42 -3.774800 1 La fxzz 37 -3.658363 1 La fxxx
7 -2.809122 1 La px 5 1.152763 1 La s
10 1.148308 1 La px 60 -1.002915 2 N s
61 0.356069 2 N px 52 -0.322394 2 N s
Vector 73 Occ=0.000000D+00 E= 1.728220D+01
MO Center= -3.0D-02, 7.3D-13, 5.1D-13, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 32.686033 1 La s 3 -14.554907 1 La s
2 -11.001030 1 La s 19 -9.110939 1 La dxx
22 -9.142580 1 La dyy 24 -9.142591 1 La dzz
1 6.827884 1 La s 5 6.262912 1 La s
28 -2.326592 1 La dyy 30 -2.326587 1 La dzz
Vector 74 Occ=0.000000D+00 E= 3.543610D+01
MO Center= -2.9D-02, 6.9D-15, -5.3D-16, r^2= 8.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 15.036159 1 La s 2 -6.705514 1 La s
3 -6.380242 1 La s 1 5.620124 1 La s
19 -4.217139 1 La dxx 22 -4.228989 1 La dyy
24 -4.228990 1 La dzz 5 2.583470 1 La s
28 -0.972681 1 La dyy 30 -0.972680 1 La dzz
Vector 75 Occ=0.000000D+00 E= 4.889759D+01
MO Center= 2.0D+00, 5.4D-13, 4.2D-13, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.283436 2 N s 52 5.222454 2 N s
48 -4.332068 2 N s 47 2.611312 2 N s
70 -2.484589 2 N dxx 64 -2.466315 2 N dxx
67 -2.469767 2 N dyy 69 -2.469931 2 N dzz
73 -2.471994 2 N dyy 75 -2.471945 2 N dzz
Saving state for dft with suffix hess
/people/bylaska/Work/SNWC/tifany-104925-perm/dft-pbe-104925.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 183.6 date: Sat Aug 15 02:27:18 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=La1N1 charge=1 mult=2
Caching 1-el integrals
Total DFT energy = -85.973323935472
One electron energy = -163.289402163407
Coulomb energy = 68.123063290195
Exchange-Corr. energy = -10.924577395894
Nuclear repulsion energy = 20.117592333635
Numeric. integr. density = 17.000001171731
Total iterative time = 4.6s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 2 Occ=1.000000D+00 E=-1.642290D+00
MO Center= -1.7D-02, -9.3D-11, 4.0D-11, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.048635 1 La s 3 -0.978328 1 La s
1 -0.481909 1 La s 4 -0.352453 1 La s
Vector 3 Occ=1.000000D+00 E=-1.037746D+00
MO Center= 2.9D-01, -1.1D-09, 4.4D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.468888 1 La px 7 0.305671 1 La px
52 0.201076 2 N s 56 0.102343 2 N s
13 0.071684 1 La px 48 -0.069006 2 N s
53 -0.063034 2 N px 40 0.049466 1 La fxyy
2 0.047379 1 La s 47 -0.045953 2 N s
Vector 4 Occ=1.000000D+00 E=-1.022477D+00
MO Center= -2.6D-02, 1.8D-09, -7.0D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.472878 1 La py 8 0.322692 1 La py
12 -0.186648 1 La pz 14 0.163842 1 La py
9 -0.127369 1 La pz 15 -0.064670 1 La pz
Vector 5 Occ=1.000000D+00 E=-1.012723D+00
MO Center= -2.9D-02, -1.3D-10, 4.9D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.470527 1 La pz 9 0.322954 1 La pz
11 0.185720 1 La py 15 0.171571 1 La pz
8 0.127472 1 La py 14 0.067720 1 La py
Vector 6 Occ=1.000000D+00 E=-7.529760D-01
MO Center= 1.5D+00, -4.1D-09, 1.6D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.567857 2 N s 56 0.305232 2 N s
10 -0.258012 1 La px 3 -0.190413 1 La s
48 -0.182161 2 N s 7 -0.162011 1 La px
2 0.155351 1 La s 47 -0.120035 2 N s
19 0.101915 1 La dxx 13 -0.095204 1 La px
Vector 7 Occ=1.000000D+00 E=-4.330269D-01
MO Center= 1.6D+00, -1.4D-08, 5.5D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.357399 2 N py 20 0.352800 1 La dxy
58 0.322676 2 N py 26 0.253524 1 La dxy
50 0.237786 2 N py 55 -0.141068 2 N pz
21 -0.139253 1 La dxz 59 -0.127363 2 N pz
27 -0.100068 1 La dxz 38 0.097018 1 La fxxy
Vector 8 Occ=1.000000D+00 E=-3.934083D-01
MO Center= 1.5D+00, -2.3D-10, -1.6D-11, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.411266 1 La dxz 55 0.329820 2 N pz
27 0.309431 1 La dxz 59 0.305399 2 N pz
51 0.223228 2 N pz 20 0.162330 1 La dxy
54 0.130182 2 N py 26 0.122135 1 La dxy
58 0.120543 2 N py 39 0.093007 1 La fxxz
Vector 9 Occ=1.000000D+00 E=-3.786724D-01
MO Center= 1.4D+00, 1.9D-08, -7.2D-09, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.368338 2 N px 19 -0.324524 1 La dxx
57 0.269366 2 N px 25 -0.263291 1 La dxx
49 0.250964 2 N px 56 0.210433 2 N s
22 0.174472 1 La dyy 3 0.167536 1 La s
24 0.165902 1 La dzz 60 0.148187 2 N s
Vector 10 Occ=0.000000D+00 E=-2.893957D-01
MO Center= -8.0D-02, -1.2D-08, 4.9D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.567918 1 La dyz 29 0.485158 1 La dyz
5 -0.366539 1 La s 28 -0.344020 1 La dyy
22 -0.336037 1 La dyy 3 0.297009 1 La s
24 0.271737 1 La dzz 2 -0.223235 1 La s
30 0.175183 1 La dzz 35 0.159622 1 La dyz
Vector 11 Occ=0.000000D+00 E=-2.875459D-01
MO Center= -4.0D-02, -4.4D-09, 1.7D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.688692 1 La dyz 29 0.582453 1 La dyz
22 0.321819 1 La dyy 24 -0.321845 1 La dzz
28 0.272150 1 La dyy 30 -0.272220 1 La dzz
35 0.192442 1 La dyz 34 0.089914 1 La dyy
36 -0.089937 1 La dzz 41 -0.051901 1 La fxyz
Vector 12 Occ=0.000000D+00 E=-2.805011D-01
MO Center= -2.7D-01, -4.5D-09, 1.7D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.751660 1 La s 3 -0.527536 1 La s
2 0.404485 1 La s 23 0.302825 1 La dyz
30 0.278881 1 La dzz 29 0.246571 1 La dyz
24 0.224082 1 La dzz 13 -0.198239 1 La px
4 -0.182532 1 La s 1 -0.177607 1 La s
Vector 13 Occ=0.000000D+00 E=-2.366046D-01
MO Center= -2.4D-01, -1.0D-08, 3.9D-09, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.742933 1 La dxy 26 0.687637 1 La dxy
14 -0.412270 1 La py 32 0.402711 1 La dxy
11 0.302626 1 La py 21 -0.293241 1 La dxz
27 -0.271415 1 La dxz 58 -0.216937 2 N py
54 -0.181566 2 N py 15 0.162727 1 La pz
Vector 14 Occ=0.000000D+00 E=-2.237350D-01
MO Center= -2.6D-01, 2.7D-09, -8.8D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.668276 1 La dxz 27 0.632536 1 La dxz
15 -0.494936 1 La pz 33 0.434922 1 La dxz
12 0.362009 1 La pz 20 0.263773 1 La dxy
26 0.249666 1 La dxy 18 -0.223556 1 La pz
59 -0.220805 2 N pz 14 -0.195353 1 La py
Vector 15 Occ=0.000000D+00 E=-1.865133D-01
MO Center= -1.0D+00, 4.8D-09, -2.1D-09, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.677313 1 La s 60 -0.516006 2 N s
10 0.399653 1 La px 31 0.393659 1 La dxx
16 -0.379272 1 La px 61 0.237563 2 N px
57 0.229795 2 N px 30 -0.207502 1 La dzz
28 -0.198576 1 La dyy 6 0.192002 1 La s
Vector 16 Occ=0.000000D+00 E=-1.629085D-01
MO Center= 2.3D-01, 1.0D-08, -4.1D-09, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.930429 1 La py 17 0.864248 1 La py
11 -0.580363 1 La py 38 -0.432289 1 La fxxy
15 -0.367249 1 La pz 18 -0.341121 1 La pz
20 0.330700 1 La dxy 26 0.287936 1 La dxy
45 -0.263866 1 La fyzz 43 -0.258438 1 La fyyy
Vector 17 Occ=0.000000D+00 E=-1.535744D-01
MO Center= 3.1D-01, -4.9D-09, 1.9D-09, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.879085 1 La pz 15 0.803372 1 La pz
12 -0.507550 1 La pz 39 -0.424510 1 La fxxz
21 0.387519 1 La dxz 17 0.346979 1 La py
27 0.343464 1 La dxz 14 0.317089 1 La py
33 0.237121 1 La dxz 46 -0.214859 1 La fzzz
Vector 18 Occ=0.000000D+00 E=-1.008716D-01
MO Center= 1.8D+00, -2.5D-08, 1.0D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.834263 1 La s 16 1.425942 1 La px
60 -1.313216 2 N s 5 1.105885 1 La s
13 0.778313 1 La px 4 -0.605171 1 La s
36 -0.568027 1 La dzz 34 -0.532697 1 La dyy
28 -0.454738 1 La dyy 30 -0.441856 1 La dzz
Vector 19 Occ=0.000000D+00 E=-7.449847D-02
MO Center= -1.5D+00, -5.8D-09, 2.3D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.709181 1 La s 60 2.354581 2 N s
31 -2.184379 1 La dxx 16 -1.524186 1 La px
4 -1.258328 1 La s 36 -0.983876 1 La dzz
34 -0.974036 1 La dyy 25 -0.882875 1 La dxx
28 -0.720241 1 La dyy 30 -0.715698 1 La dzz
Vector 20 Occ=0.000000D+00 E=-3.925016D-02
MO Center= 2.7D-03, 3.2D-08, -1.2D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.041936 1 La dxy 33 -0.805961 1 La dxz
26 -0.736976 1 La dxy 20 -0.456530 1 La dxy
27 0.290888 1 La dxz 21 0.180194 1 La dxz
17 0.121560 1 La py 62 -0.087520 2 N py
38 -0.080092 1 La fxxy 58 -0.058059 2 N py
Vector 21 Occ=0.000000D+00 E=-3.478881D-02
MO Center= -4.6D-02, 1.2D-09, -4.8D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.106062 1 La dxz 32 0.831272 1 La dxy
27 -0.765633 1 La dxz 21 -0.458179 1 La dxz
26 -0.302199 1 La dxy 20 -0.180845 1 La dxy
18 0.155681 1 La pz 63 -0.146280 2 N pz
39 -0.088959 1 La fxxz 17 0.061448 1 La py
Vector 22 Occ=0.000000D+00 E=-3.289307D-02
MO Center= -2.3D-02, 2.4D-09, -9.6D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.510776 1 La dyz 34 0.701745 1 La dyy
36 -0.702383 1 La dzz 29 -0.588334 1 La dyz
23 -0.399262 1 La dyz 28 -0.273528 1 La dyy
30 0.273280 1 La dzz 22 -0.185520 1 La dyy
24 0.185547 1 La dzz
Vector 23 Occ=0.000000D+00 E=-3.286232D-02
MO Center= -2.0D-02, 2.2D-09, -8.3D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.402850 1 La dyz 34 -0.863858 1 La dyy
36 0.645571 1 La dzz 29 -0.546219 1 La dyz
23 -0.370499 1 La dyz 30 -0.335737 1 La dzz
28 0.251987 1 La dyy 22 0.204139 1 La dyy
5 0.193780 1 La s 24 -0.194496 1 La dzz
Vector 24 Occ=0.000000D+00 E=-3.959745D-03
MO Center= -8.3D-01, -1.4D-08, 5.5D-09, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.889785 2 N s 6 1.248375 1 La s
56 -1.229625 2 N s 36 -1.186896 1 La dzz
34 -1.148837 1 La dyy 61 -1.088171 2 N px
25 -0.882149 1 La dxx 4 -0.873138 1 La s
13 0.790301 1 La px 16 -0.633932 1 La px
Vector 25 Occ=0.000000D+00 E= 1.193824D-02
MO Center= 2.3D+00, -1.9D-08, 7.5D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.364041 1 La s 4 -3.612610 1 La s
6 3.314406 1 La s 60 -2.771253 2 N s
36 -2.534731 1 La dzz 34 -2.498093 1 La dyy
25 -2.154166 1 La dxx 61 1.951549 2 N px
31 -1.876269 1 La dxx 28 -1.553188 1 La dyy
Vector 26 Occ=0.000000D+00 E= 4.598342D-02
MO Center= 1.6D+00, -1.7D-07, 6.8D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -2.399989 2 N py 32 2.319601 1 La dxy
17 1.472931 1 La py 63 0.947293 2 N pz
33 -0.915563 1 La dxz 14 -0.628637 1 La py
18 -0.581376 1 La pz 58 0.458607 2 N py
11 0.325749 1 La py 26 -0.289561 1 La dxy
Vector 27 Occ=0.000000D+00 E= 5.241973D-02
MO Center= 1.3D+00, 1.9D-07, -7.3D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.686069 1 La s 6 5.671731 1 La s
4 -4.753809 1 La s 34 -3.528593 1 La dyy
36 -3.537771 1 La dzz 60 -2.884946 2 N s
31 -2.450045 1 La dxx 28 -2.351272 1 La dyy
30 -2.348006 1 La dzz 25 -2.099145 1 La dxx
Vector 28 Occ=0.000000D+00 E= 5.358964D-02
MO Center= 1.7D+00, -7.2D-10, 2.9D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 -2.407616 2 N pz 33 2.272262 1 La dxz
18 1.469705 1 La pz 62 -0.950303 2 N py
32 0.896878 1 La dxy 15 -0.695890 1 La pz
17 0.580103 1 La py 59 0.495026 2 N pz
12 0.353950 1 La pz 27 -0.291526 1 La dxz
Vector 29 Occ=0.000000D+00 E= 6.735894D-02
MO Center= 4.0D-02, 4.7D-08, -1.8D-08, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.754769 1 La py 11 -2.959834 1 La py
15 -2.666237 1 La pz 38 -2.340394 1 La fxxy
45 -2.167709 1 La fyzz 43 -2.152615 1 La fyyy
12 1.168303 1 La pz 39 0.923799 1 La fxxz
46 0.859111 1 La fzzz 44 0.827340 1 La fyyz
Vector 30 Occ=0.000000D+00 E= 7.069790D-02
MO Center= 8.2D-03, -2.5D-08, 1.1D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.664752 2 N s 31 -5.300189 1 La dxx
5 4.701994 1 La s 4 -4.135701 1 La s
16 -3.418521 1 La px 6 3.347575 1 La s
56 -2.973965 2 N s 34 -2.358474 1 La dyy
36 -2.355253 1 La dzz 28 -2.069692 1 La dyy
Vector 31 Occ=0.000000D+00 E= 7.249151D-02
MO Center= 7.0D-02, 9.5D-10, -1.3D-09, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.788355 1 La pz 12 -2.973643 1 La pz
14 2.679485 1 La py 39 -2.356743 1 La fxxz
46 -2.175185 1 La fzzz 44 -2.159104 1 La fyyz
11 -1.173750 1 La py 38 -0.930248 1 La fxxy
45 -0.882456 1 La fyzz 43 -0.848511 1 La fyyy
Vector 32 Occ=0.000000D+00 E= 2.373904D-01
MO Center= 1.4D-01, 6.8D-10, -2.7D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.995365 1 La px 5 2.941984 1 La s
60 -2.495973 2 N s 41 -2.445644 1 La fxyz
42 -2.357896 1 La fxzz 10 -1.582644 1 La px
37 -1.334500 1 La fxxx 61 0.939196 2 N px
16 0.594754 1 La px 4 -0.535451 1 La s
Vector 33 Occ=0.000000D+00 E= 2.381046D-01
MO Center= 6.2D-02, 1.5D-09, -6.2D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.751845 1 La fxyz 40 1.287501 1 La fxyy
42 -1.289004 1 La fxzz 74 0.135604 2 N dyz
73 0.063461 2 N dyy 75 -0.063502 2 N dzz
Vector 34 Occ=0.000000D+00 E= 2.415400D-01
MO Center= -2.3D-02, -9.5D-10, 4.1D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.157870 1 La fyzz 44 -0.983234 1 La fyyz
43 -0.749970 1 La fyyy 46 0.258554 1 La fzzz
15 0.130879 1 La pz 14 0.057743 1 La py
12 -0.053021 1 La pz 39 -0.035394 1 La fxxz
Vector 35 Occ=0.000000D+00 E= 2.415407D-01
MO Center= -2.3D-02, -4.7D-10, 1.6D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.203669 1 La fyyz 45 0.879337 1 La fyzz
46 -0.704145 1 La fzzz 43 -0.362435 1 La fyyy
14 0.126606 1 La py 15 -0.055806 1 La pz
11 -0.051198 1 La py 38 -0.027120 1 La fxxy
Vector 36 Occ=0.000000D+00 E= 2.477285D-01
MO Center= 7.1D-01, 2.3D-10, -7.3D-11, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 12.259417 1 La px 5 11.336655 1 La s
60 -7.016103 2 N s 10 -4.852224 1 La px
37 -4.111344 1 La fxxx 40 -3.709539 1 La fxyy
4 -2.948144 1 La s 42 -2.847299 1 La fxzz
61 2.680775 2 N px 16 1.630360 1 La px
Vector 37 Occ=0.000000D+00 E= 3.000025D-01
MO Center= -3.7D-02, -1.4D-09, 5.8D-10, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.708591 1 La s 4 -16.291204 1 La s
25 -9.270755 1 La dxx 28 -8.523438 1 La dyy
30 -8.529841 1 La dzz 34 -6.848678 1 La dyy
36 -6.840554 1 La dzz 31 -6.677573 1 La dxx
6 6.027632 1 La s 3 2.710409 1 La s
Vector 38 Occ=0.000000D+00 E= 3.044559D-01
MO Center= 5.6D-02, 1.3D-09, -5.0D-10, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.139294 1 La fxxy 39 -0.844400 1 La fxxz
32 0.816038 1 La dxy 45 -0.740478 1 La fyzz
43 -0.727286 1 La fyyy 14 0.566161 1 La py
26 -0.396776 1 La dxy 62 -0.391287 2 N py
20 0.327866 1 La dxy 33 -0.322099 1 La dxz
Vector 39 Occ=0.000000D+00 E= 3.183391D-01
MO Center= 5.0D-02, 8.1D-11, -1.0D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.123207 1 La fxxz 38 0.838052 1 La fxxy
33 0.812002 1 La dxz 46 -0.754106 1 La fzzz
44 -0.744579 1 La fyyz 15 0.614230 1 La pz
27 -0.441201 1 La dxz 21 0.396035 1 La dxz
63 -0.361533 2 N pz 32 0.320505 1 La dxy
Vector 40 Occ=0.000000D+00 E= 4.204591D-01
MO Center= -3.8D-01, 1.1D-09, -4.8D-10, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.341082 1 La s 31 -2.385282 1 La dxx
28 -2.170894 1 La dyy 30 -1.881281 1 La dzz
4 -1.550955 1 La s 25 1.429111 1 La dxx
56 -1.428754 2 N s 19 -1.181512 1 La dxx
60 1.115818 2 N s 57 0.799674 2 N px
Vector 41 Occ=0.000000D+00 E= 4.298176D-01
MO Center= -1.6D-02, 2.1D-09, -8.2D-10, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.282053 1 La dyz 23 -1.661606 1 La dyz
35 -1.085056 1 La dyz 28 1.045599 1 La dyy
30 -1.041053 1 La dzz 22 -0.760495 1 La dyy
24 0.758838 1 La dzz 34 -0.495978 1 La dyy
36 0.496164 1 La dzz 74 0.051391 2 N dyz
Vector 42 Occ=0.000000D+00 E= 4.300610D-01
MO Center= -2.1D-02, 2.1D-09, -8.6D-10, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.068838 1 La dyz 23 -1.506462 1 La dyz
30 1.323432 1 La dzz 35 -0.983713 1 La dyz
28 -0.940019 1 La dyy 24 -0.894754 1 La dzz
22 0.753422 1 La dyy 34 0.544286 1 La dyy
36 -0.531958 1 La dzz 5 -0.317708 1 La s
Vector 43 Occ=0.000000D+00 E= 4.491959D-01
MO Center= 5.9D-02, -1.3D-09, 5.1D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.986482 1 La dxy 20 -2.066025 1 La dxy
32 -1.467936 1 La dxy 27 -1.178780 1 La dxz
21 0.815470 1 La dxz 33 0.579402 1 La dxz
38 0.388433 1 La fxxy 14 0.305583 1 La py
43 -0.211901 1 La fyyy 45 -0.208958 1 La fyzz
Vector 44 Occ=0.000000D+00 E= 4.592908D-01
MO Center= 6.2D-02, -1.2D-09, 5.1D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.009454 1 La dxz 21 -2.065248 1 La dxz
33 -1.473524 1 La dxz 26 1.187847 1 La dxy
20 -0.815164 1 La dxy 32 -0.581608 1 La dxy
39 0.458128 1 La fxxz 15 0.362039 1 La pz
44 -0.248458 1 La fyyz 46 -0.244930 1 La fzzz
Vector 45 Occ=0.000000D+00 E= 5.453343D-01
MO Center= 1.5D+00, -1.7D-08, 6.7D-09, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 8.238356 2 N s 60 -7.923220 2 N s
13 4.783172 1 La px 52 -3.338256 2 N s
4 2.411771 1 La s 16 2.289313 1 La px
40 -2.189972 1 La fxyy 42 -2.163582 1 La fxzz
31 2.117859 1 La dxx 10 -2.016323 1 La px
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 2 Occ=1.000000D+00 E=-1.640606D+00
MO Center= -1.8D-02, -1.0D-11, 7.2D-12, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.049938 1 La s 3 -0.982857 1 La s
1 -0.482432 1 La s 4 -0.346757 1 La s
Vector 3 Occ=1.000000D+00 E=-1.028078D+00
MO Center= 2.2D-01, -1.6D-09, 6.2D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.480795 1 La px 7 0.314795 1 La px
52 0.171101 2 N s 13 0.085389 1 La px
56 0.080873 2 N s 53 -0.060084 2 N px
48 -0.058992 2 N s 42 0.039972 1 La fxzz
4 -0.039418 1 La s 47 -0.039430 2 N s
Vector 4 Occ=1.000000D+00 E=-1.018396D+00
MO Center= -2.8D-02, 1.4D-09, -5.5D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.471780 1 La py 8 0.323377 1 La py
12 -0.186214 1 La pz 14 0.169443 1 La py
9 -0.127639 1 La pz 15 -0.066881 1 La pz
Vector 5 Occ=1.000000D+00 E=-1.013047D+00
MO Center= -2.9D-02, -9.3D-11, 3.7D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.470783 1 La pz 9 0.322923 1 La pz
11 0.185821 1 La py 15 0.170874 1 La pz
8 0.127460 1 La py 14 0.067444 1 La py
Vector 6 Occ=1.000000D+00 E=-7.112112D-01
MO Center= 1.6D+00, -5.6D-10, 2.1D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.559219 2 N s 56 0.321386 2 N s
10 -0.228720 1 La px 3 -0.199907 1 La s
48 -0.182203 2 N s 2 0.159356 1 La s
7 -0.145955 1 La px 47 -0.120574 2 N s
19 0.114803 1 La dxx 13 -0.105286 1 La px
Vector 7 Occ=1.000000D+00 E=-3.782999D-01
MO Center= 1.4D+00, -4.1D-11, -1.3D-10, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.452720 1 La dxz 27 0.345898 1 La dxz
55 0.312378 2 N pz 59 0.291446 2 N pz
51 0.212655 2 N pz 20 0.178692 1 La dxy
26 0.136529 1 La dxy 54 0.123298 2 N py
58 0.115036 2 N py 39 0.091743 1 La fxxz
Vector 8 Occ=1.000000D+00 E=-3.639847D-01
MO Center= 1.4D+00, 3.2D-08, -1.2D-08, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -0.353064 2 N px 19 0.344539 1 La dxx
25 0.266104 1 La dxx 57 -0.254854 2 N px
49 -0.241580 2 N px 56 -0.230439 2 N s
22 -0.190439 1 La dyy 24 -0.169635 1 La dzz
60 -0.155242 2 N s 3 -0.141852 1 La s
Vector 9 Occ=0.000000D+00 E=-3.605452D-01
MO Center= 1.3D+00, -3.3D-08, 1.3D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.504755 1 La dxy 26 0.384303 1 La dxy
54 0.291045 2 N py 58 0.274764 2 N py
21 -0.199230 1 La dxz 50 0.197021 2 N py
27 -0.151687 1 La dxz 55 -0.114878 2 N pz
59 -0.108451 2 N pz 32 0.089804 1 La dxy
Vector 10 Occ=0.000000D+00 E=-2.864557D-01
MO Center= -5.6D-02, -5.1D-09, 2.0D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.617291 1 La dyz 29 0.524112 1 La dyz
22 -0.347089 1 La dyy 28 -0.332318 1 La dyy
24 0.316778 1 La dzz 30 0.231323 1 La dzz
5 -0.217579 1 La s 3 0.172046 1 La s
35 0.171557 1 La dyz 2 -0.133771 1 La s
Vector 11 Occ=0.000000D+00 E=-2.862471D-01
MO Center= -4.2D-02, -3.7D-09, 1.5D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.690016 1 La dyz 29 0.583306 1 La dyz
22 0.320904 1 La dyy 24 -0.320991 1 La dzz
28 0.271159 1 La dyy 30 -0.271455 1 La dzz
35 0.194304 1 La dyz 34 0.090334 1 La dyy
36 -0.090427 1 La dzz 41 -0.055589 1 La fxyz
Vector 12 Occ=0.000000D+00 E=-2.805601D-01
MO Center= -3.3D-01, -4.2D-09, 1.6D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.822102 1 La s 3 -0.584218 1 La s
2 0.443729 1 La s 13 -0.235942 1 La px
30 0.234241 1 La dzz 1 -0.194762 1 La s
60 -0.194962 2 N s 4 -0.185987 1 La s
23 0.175115 1 La dyz 24 0.154254 1 La dzz
Vector 13 Occ=0.000000D+00 E=-2.209878D-01
MO Center= -2.4D-01, 4.3D-09, -1.5D-09, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.628002 1 La dxz 27 0.597292 1 La dxz
15 -0.534980 1 La pz 33 0.436609 1 La dxz
12 0.390186 1 La pz 18 -0.256897 1 La pz
20 0.247876 1 La dxy 26 0.235755 1 La dxy
59 -0.224695 2 N pz 14 -0.211159 1 La py
Vector 14 Occ=0.000000D+00 E=-2.148451D-01
MO Center= -2.0D-01, 3.0D-08, -1.2D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.611700 1 La py 20 -0.582239 1 La dxy
26 -0.552167 1 La dxy 11 -0.435720 1 La py
32 -0.410637 1 La dxy 17 0.305432 1 La py
15 -0.241443 1 La pz 21 0.229813 1 La dxz
58 0.228302 2 N py 43 -0.219654 1 La fyyy
Vector 15 Occ=0.000000D+00 E=-1.833418D-01
MO Center= -9.6D-01, -4.2D-10, -5.3D-13, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.635847 1 La s 60 -0.505926 2 N s
31 0.413950 1 La dxx 16 -0.378430 1 La px
10 0.370699 1 La px 57 0.236437 2 N px
61 0.234770 2 N px 6 0.206267 1 La s
30 -0.201203 1 La dzz 36 -0.199031 1 La dzz
Vector 16 Occ=0.000000D+00 E=-1.520054D-01
MO Center= 3.4D-01, -2.3D-09, 9.3D-10, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.883459 1 La pz 15 0.761646 1 La pz
12 -0.479815 1 La pz 39 -0.432349 1 La fxxz
21 0.410295 1 La dxz 27 0.367242 1 La dxz
17 0.348737 1 La py 14 0.300652 1 La py
33 0.265271 1 La dxz 63 -0.239700 2 N pz
Vector 17 Occ=0.000000D+00 E=-1.491276D-01
MO Center= 4.2D-01, -3.8D-09, 1.5D-09, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.877355 1 La py 14 0.788874 1 La py
11 -0.479273 1 La py 38 -0.474408 1 La fxxy
20 0.435560 1 La dxy 26 0.389278 1 La dxy
18 -0.346326 1 La pz 32 0.327425 1 La dxy
15 -0.311399 1 La pz 62 -0.294602 2 N py
Vector 18 Occ=0.000000D+00 E=-9.543396D-02
MO Center= 1.8D+00, 8.9D-09, -3.5D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.240247 1 La s 16 1.363170 1 La px
60 -1.311108 2 N s 5 1.227984 1 La s
13 0.781776 1 La px 4 -0.744952 1 La s
34 -0.666094 1 La dyy 36 -0.656825 1 La dzz
30 -0.528351 1 La dzz 28 -0.520206 1 La dyy
Vector 19 Occ=0.000000D+00 E=-7.371083D-02
MO Center= -1.5D+00, 3.6D-09, -1.3D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.465027 1 La s 60 2.682100 2 N s
31 -2.222512 1 La dxx 16 -1.747582 1 La px
4 -1.153072 1 La s 34 -0.894836 1 La dyy
36 -0.890098 1 La dzz 5 -0.878573 1 La s
25 -0.847106 1 La dxx 13 -0.788779 1 La px
Vector 20 Occ=0.000000D+00 E=-3.482866D-02
MO Center= -8.0D-02, 2.3D-08, -9.0D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.145259 1 La dxz 32 0.846720 1 La dxy
27 -0.769595 1 La dxz 21 -0.457793 1 La dxz
26 -0.303755 1 La dxy 63 -0.185573 2 N pz
20 -0.180688 1 La dxy 18 0.177574 1 La pz
39 -0.104444 1 La fxxz 15 0.088395 1 La pz
Vector 21 Occ=0.000000D+00 E=-3.259556D-02
MO Center= -2.3D-02, -2.0D-08, 7.7D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.506931 1 La dyz 34 0.705201 1 La dyy
36 -0.705171 1 La dzz 29 -0.589156 1 La dyz
23 -0.396796 1 La dyz 28 -0.275712 1 La dyy
30 0.275697 1 La dzz 22 -0.185684 1 La dyy
24 0.185676 1 La dzz
Vector 22 Occ=0.000000D+00 E=-3.193368D-02
MO Center= -2.3D-02, 1.2D-07, -4.6D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.409267 1 La dyz 36 0.755241 1 La dzz
34 -0.750516 1 La dyy 29 -0.550077 1 La dyz
23 -0.370905 1 La dyz 28 0.317190 1 La dyy
30 -0.270553 1 La dzz 22 0.203950 1 La dyy
24 -0.192339 1 La dzz 5 -0.118830 1 La s
Vector 23 Occ=0.000000D+00 E=-3.088920D-02
MO Center= -1.1D-01, -1.4D-07, 5.4D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.162513 1 La dxy 33 -0.853534 1 La dxz
26 -0.758505 1 La dxy 20 -0.458730 1 La dxy
27 0.299378 1 La dxz 62 -0.204765 2 N py
17 0.183081 1 La py 21 0.181058 1 La dxz
38 -0.118379 1 La fxxy 14 0.111489 1 La py
Vector 24 Occ=0.000000D+00 E=-2.415834D-03
MO Center= -8.0D-01, 1.3D-08, -5.2D-09, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.535238 1 La s 60 1.475916 2 N s
36 -1.380531 1 La dzz 34 -1.325867 1 La dyy
56 -1.149910 2 N s 4 -1.071425 1 La s
25 -1.014474 1 La dxx 61 -0.983875 2 N px
13 0.843102 1 La px 10 -0.567638 1 La px
Vector 25 Occ=0.000000D+00 E= 1.472824D-02
MO Center= 2.2D+00, 3.0D-09, -1.1D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.810685 1 La s 4 -3.861432 1 La s
6 3.506323 1 La s 34 -2.628193 1 La dyy
36 -2.616981 1 La dzz 60 -2.618802 2 N s
25 -2.219105 1 La dxx 31 -2.195482 1 La dxx
61 1.970808 2 N px 28 -1.684544 1 La dyy
Vector 26 Occ=0.000000D+00 E= 5.464041D-02
MO Center= 1.2D+00, 1.3D-07, -5.1D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.701688 1 La s 6 5.735144 1 La s
4 -4.884368 1 La s 34 -3.571044 1 La dyy
36 -3.564026 1 La dzz 31 -2.712007 1 La dxx
28 -2.425985 1 La dyy 30 -2.428004 1 La dzz
60 -2.406471 2 N s 25 -2.117229 1 La dxx
Vector 27 Occ=0.000000D+00 E= 5.564745D-02
MO Center= 1.7D+00, -8.5D-10, -5.8D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 -2.388281 2 N pz 33 2.217300 1 La dxz
18 1.489459 1 La pz 15 -0.967385 1 La pz
62 -0.942633 2 N py 32 0.875152 1 La dxy
17 0.587866 1 La py 59 0.513283 2 N pz
12 0.472992 1 La pz 14 -0.381748 1 La py
Vector 28 Occ=0.000000D+00 E= 5.969159D-02
MO Center= 1.5D+00, -1.3D-07, 5.2D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -2.304385 2 N py 32 2.111249 1 La dxy
14 -1.754378 1 La py 17 1.551667 1 La py
63 0.909502 2 N pz 33 -0.833270 1 La dxz
11 0.818143 1 La py 15 0.692548 1 La pz
18 -0.612436 1 La pz 43 0.577238 1 La fyyy
Vector 29 Occ=0.000000D+00 E= 7.073450D-02
MO Center= 3.1D-01, 4.6D-08, -1.8D-08, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.549522 1 La py 11 -2.860701 1 La py
15 -2.587677 1 La pz 38 -2.312857 1 La fxxy
45 -2.089336 1 La fyzz 43 -2.078265 1 La fyyy
12 1.130248 1 La pz 39 0.913787 1 La fxxz
32 0.899492 1 La dxy 62 -0.884166 2 N py
Vector 30 Occ=0.000000D+00 E= 7.183692D-02
MO Center= 1.3D-01, -1.3D-09, 7.3D-10, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.756057 1 La pz 12 -2.957620 1 La pz
14 2.669157 1 La py 39 -2.354281 1 La fxxz
46 -2.161581 1 La fzzz 44 -2.150747 1 La fyyz
11 -1.168483 1 La py 38 -0.930129 1 La fxxy
45 -0.870085 1 La fyzz 43 -0.847192 1 La fyyy
Vector 31 Occ=0.000000D+00 E= 7.525284D-02
MO Center= 1.4D-01, -6.6D-08, 2.6D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.984245 2 N s 31 -5.070557 1 La dxx
5 3.856239 1 La s 4 -3.777897 1 La s
16 -3.522906 1 La px 56 -3.216041 2 N s
6 2.945151 1 La s 34 -2.115616 1 La dyy
36 -2.106127 1 La dzz 28 -1.892938 1 La dyy
Vector 32 Occ=0.000000D+00 E= 2.417997D-01
MO Center= -2.3D-02, 1.3D-09, -5.2D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.164067 1 La fyyz 45 0.957859 1 La fyzz
46 -0.690366 1 La fzzz 43 -0.398293 1 La fyyy
14 0.112294 1 La py 11 -0.046326 1 La py
15 -0.044049 1 La pz 38 0.039507 1 La fxxy
32 0.031580 1 La dxy
Vector 33 Occ=0.000000D+00 E= 2.418305D-01
MO Center= -2.3D-02, 1.2D-09, -5.0D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.118505 1 La fyzz 44 -1.073479 1 La fyyz
43 -0.735928 1 La fyyy 46 0.282680 1 La fzzz
15 0.103907 1 La pz 39 0.043656 1 La fxxz
12 -0.042901 1 La pz 14 0.041146 1 La py
33 0.031164 1 La dxz
Vector 34 Occ=0.000000D+00 E= 2.466918D-01
MO Center= 4.8D-02, -1.7D-09, 6.8D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.768239 1 La fxyz 40 1.290285 1 La fxyy
42 -1.292004 1 La fxzz 74 0.117715 2 N dyz
73 0.054880 2 N dyy 75 -0.054935 2 N dzz
23 0.036080 1 La dyz
Vector 35 Occ=0.000000D+00 E= 2.470990D-01
MO Center= 8.7D-02, -1.7D-09, 6.7D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.362522 1 La s 13 2.981597 1 La px
41 2.511072 1 La fxyz 40 -2.147187 1 La fxyy
60 -1.815144 2 N s 10 -1.181922 1 La px
37 -0.993853 1 La fxxx 4 -0.984105 1 La s
61 0.683728 2 N px 42 0.545026 1 La fxzz
Vector 36 Occ=0.000000D+00 E= 2.512090D-01
MO Center= 7.0D-01, -1.2D-09, 4.8D-10, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 12.807768 1 La s 13 12.393321 1 La px
60 -7.194482 2 N s 10 -4.909097 1 La px
37 -4.172790 1 La fxxx 42 -3.631062 1 La fxzz
4 -3.581274 1 La s 40 -2.980886 1 La fxyy
61 2.732340 2 N px 28 -1.837383 1 La dyy
Vector 37 Occ=0.000000D+00 E= 3.019634D-01
MO Center= 8.7D-03, 1.7D-09, -6.6D-10, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.086097 1 La s 4 -16.096210 1 La s
25 -9.204877 1 La dxx 28 -8.436069 1 La dyy
30 -8.433121 1 La dzz 34 -6.769491 1 La dyy
36 -6.771941 1 La dzz 31 -6.647056 1 La dxx
6 5.975179 1 La s 3 2.667761 1 La s
Vector 38 Occ=0.000000D+00 E= 3.194919D-01
MO Center= 4.5D-02, 1.3D-10, -3.0D-11, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.106151 1 La fxxz 38 0.831203 1 La fxxy
33 0.817062 1 La dxz 46 -0.778363 1 La fzzz
44 -0.731273 1 La fyyz 15 0.653983 1 La pz
27 -0.467678 1 La dxz 21 0.429616 1 La dxz
45 -0.377135 1 La fyzz 63 -0.348190 2 N pz
Vector 39 Occ=0.000000D+00 E= 3.230601D-01
MO Center= 3.3D-02, -2.8D-09, 1.1D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.024402 1 La fxxy 45 -0.878442 1 La fyzz
14 0.850197 1 La py 32 0.827827 1 La dxy
43 -0.831320 1 La fyyy 39 -0.798933 1 La fxxz
26 -0.504081 1 La dxy 20 0.468440 1 La dxy
11 -0.360900 1 La py 46 0.357512 1 La fzzz
Vector 40 Occ=0.000000D+00 E= 4.219002D-01
MO Center= -3.5D-01, 1.9D-09, -7.6D-10, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.432432 1 La s 28 -2.364710 1 La dyy
31 -2.370198 1 La dxx 30 -1.700573 1 La dzz
4 -1.574356 1 La s 56 -1.566294 2 N s
25 1.346539 1 La dxx 60 1.170751 2 N s
19 -1.146910 1 La dxx 57 0.800632 2 N px
Vector 41 Occ=0.000000D+00 E= 4.309641D-01
MO Center= -1.3D-02, 1.7D-09, -6.9D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.266223 1 La dyz 23 -1.649728 1 La dyz
35 -1.075193 1 La dyz 28 1.056037 1 La dyy
30 -1.051631 1 La dzz 22 -0.767712 1 La dyy
24 0.766596 1 La dzz 34 -0.499434 1 La dyy
36 0.500533 1 La dzz 74 0.040703 2 N dyz
Vector 42 Occ=0.000000D+00 E= 4.320257D-01
MO Center= -4.7D-02, 7.8D-10, -3.3D-10, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.014158 1 La dyz 30 1.719686 1 La dzz
23 -1.466148 1 La dyz 5 -1.360775 1 La s
35 -0.954947 1 La dyz 24 -0.949120 1 La dzz
31 0.749117 1 La dxx 34 0.671066 1 La dyy
22 0.628307 1 La dyy 56 0.555121 2 N s
Vector 43 Occ=0.000000D+00 E= 4.606040D-01
MO Center= 6.1D-02, -6.4D-10, 2.6D-10, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.024081 1 La dxz 21 -2.061767 1 La dxz
33 -1.480907 1 La dxz 26 1.193800 1 La dxy
20 -0.813911 1 La dxy 32 -0.584611 1 La dxy
39 0.497336 1 La fxxz 15 0.384690 1 La pz
46 -0.262615 1 La fzzz 44 -0.258629 1 La fyyz
Vector 44 Occ=0.000000D+00 E= 4.633852D-01
MO Center= 6.0D-02, -6.5D-10, 2.6D-10, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 3.047831 1 La dxy 20 -2.053745 1 La dxy
32 -1.500460 1 La dxy 27 -1.203172 1 La dxz
21 0.810745 1 La dxz 33 0.592325 1 La dxz
38 0.530893 1 La fxxy 14 0.443777 1 La py
45 -0.300687 1 La fyzz 43 -0.296427 1 La fyyy
Vector 45 Occ=0.000000D+00 E= 5.622884D-01
MO Center= 1.5D+00, 1.3D-09, -5.3D-10, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -7.672212 2 N s 56 7.421223 2 N s
13 5.524108 1 La px 52 -3.150293 2 N s
4 2.607887 1 La s 42 -2.448464 1 La fxzz
40 -2.428716 1 La fxyy 10 -2.254602 1 La px
16 2.207007 1 La px 31 1.990569 1 La dxx
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 La -0.044053 0.000000 0.000000 0.002610 -0.000000 0.000000
2 N 3.783442 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 192.5 date: Sat Aug 15 02:27:27 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=La1N1 charge=1 mult=2
Caching 1-el integrals
Total DFT energy = -85.973323673926
One electron energy = -163.088274389130
Coulomb energy = 68.022145401512
Exchange-Corr. energy = -10.920212026639
Nuclear repulsion energy = 20.013017340331
Numeric. integr. density = 16.999998083748
Total iterative time = 4.8s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 2 Occ=1.000000D+00 E=-1.642791D+00
MO Center= -2.9D-02, -8.8D-11, 3.7D-11, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.049039 1 La s 3 -0.978699 1 La s
1 -0.482092 1 La s 4 -0.352796 1 La s
Vector 3 Occ=1.000000D+00 E=-1.036164D+00
MO Center= 2.7D-01, -1.3D-09, 5.0D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.470876 1 La px 7 0.307016 1 La px
52 0.197100 2 N s 56 0.101914 2 N s
13 0.073586 1 La px 48 -0.067709 2 N s
53 -0.061741 2 N px 40 0.049786 1 La fxyy
47 -0.045087 2 N s 2 0.043865 1 La s
Vector 4 Occ=1.000000D+00 E=-1.023090D+00
MO Center= -3.7D-02, 1.9D-09, -7.5D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.472968 1 La py 8 0.322776 1 La py
12 -0.186684 1 La pz 14 0.164007 1 La py
9 -0.127402 1 La pz 15 -0.064735 1 La pz
Vector 5 Occ=1.000000D+00 E=-1.013374D+00
MO Center= -4.0D-02, -1.2D-10, 4.9D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.470620 1 La pz 9 0.323030 1 La pz
11 0.185757 1 La py 15 0.171689 1 La pz
8 0.127502 1 La py 14 0.067766 1 La py
Vector 6 Occ=1.000000D+00 E=-7.535983D-01
MO Center= 1.5D+00, -4.0D-09, 1.6D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.568881 2 N s 56 0.307417 2 N s
10 -0.253948 1 La px 3 -0.189099 1 La s
48 -0.182605 2 N s 7 -0.159792 1 La px
2 0.153448 1 La s 47 -0.120343 2 N s
19 0.100520 1 La dxx 13 -0.095038 1 La px
Vector 7 Occ=1.000000D+00 E=-4.312513D-01
MO Center= 1.6D+00, -1.4D-08, 5.4D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.357325 2 N py 20 0.351727 1 La dxy
58 0.323200 2 N py 26 0.254766 1 La dxy
50 0.237882 2 N py 55 -0.141039 2 N pz
21 -0.138829 1 La dxz 59 -0.127570 2 N pz
27 -0.100558 1 La dxz 38 0.094953 1 La fxxy
Vector 8 Occ=1.000000D+00 E=-3.917909D-01
MO Center= 1.5D+00, -2.1D-10, -1.8D-11, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.410968 1 La dxz 55 0.329522 2 N pz
27 0.311311 1 La dxz 59 0.305701 2 N pz
51 0.223128 2 N pz 20 0.162212 1 La dxy
54 0.130065 2 N py 26 0.122877 1 La dxy
58 0.120663 2 N py 39 0.090747 1 La fxxz
Vector 9 Occ=1.000000D+00 E=-3.779864D-01
MO Center= 1.4D+00, 1.8D-08, -7.1D-09, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.368248 2 N px 19 -0.322875 1 La dxx
57 0.270728 2 N px 25 -0.263579 1 La dxx
49 0.250914 2 N px 56 0.207251 2 N s
22 0.173854 1 La dyy 3 0.169020 1 La s
24 0.165321 1 La dzz 60 0.147621 2 N s
Vector 10 Occ=0.000000D+00 E=-2.898341D-01
MO Center= -9.0D-02, -1.2D-08, 4.7D-09, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.569319 1 La dyz 29 0.485725 1 La dyz
5 -0.362608 1 La s 28 -0.344639 1 La dyy
22 -0.337168 1 La dyy 3 0.295490 1 La s
24 0.272052 1 La dzz 2 -0.221967 1 La s
30 0.175135 1 La dzz 35 0.159327 1 La dyz
Vector 11 Occ=0.000000D+00 E=-2.880023D-01
MO Center= -5.1D-02, -4.3D-09, 1.7D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.689305 1 La dyz 29 0.582278 1 La dyz
22 0.322123 1 La dyy 24 -0.322147 1 La dzz
28 0.272090 1 La dyy 30 -0.272153 1 La dzz
35 0.191809 1 La dyz 34 0.089624 1 La dyy
36 -0.089645 1 La dzz 41 -0.053096 1 La fxyz
Vector 12 Occ=0.000000D+00 E=-2.809264D-01
MO Center= -2.8D-01, -4.3D-09, 1.7D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.748662 1 La s 3 -0.528569 1 La s
2 0.404956 1 La s 23 0.301490 1 La dyz
30 0.279777 1 La dzz 29 0.245161 1 La dyz
24 0.224429 1 La dzz 13 -0.198846 1 La px
4 -0.180617 1 La s 1 -0.177810 1 La s
Vector 13 Occ=0.000000D+00 E=-2.376937D-01
MO Center= -2.5D-01, -9.9D-09, 3.9D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.745827 1 La dxy 26 0.687968 1 La dxy
14 -0.409355 1 La py 32 0.399643 1 La dxy
11 0.299479 1 La py 21 -0.294383 1 La dxz
27 -0.271546 1 La dxz 58 -0.216482 2 N py
54 -0.181989 2 N py 15 0.161576 1 La pz
Vector 14 Occ=0.000000D+00 E=-2.247522D-01
MO Center= -2.6D-01, 2.7D-09, -8.9D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.671685 1 La dxz 27 0.633451 1 La dxz
15 -0.492399 1 La pz 33 0.431910 1 La dxz
12 0.358986 1 La pz 20 0.265119 1 La dxy
26 0.250028 1 La dxy 59 -0.221266 2 N pz
18 -0.219509 1 La pz 14 -0.194352 1 La py
Vector 15 Occ=0.000000D+00 E=-1.877245D-01
MO Center= -1.0D+00, 5.7D-09, -2.4D-09, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.678863 1 La s 60 -0.517292 2 N s
10 0.399880 1 La px 31 0.395047 1 La dxx
16 -0.371515 1 La px 61 0.237050 2 N px
57 0.229435 2 N px 30 -0.208116 1 La dzz
28 -0.199178 1 La dyy 6 0.189236 1 La s
Vector 16 Occ=0.000000D+00 E=-1.633390D-01
MO Center= 2.1D-01, 9.5D-09, -3.7D-09, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.933198 1 La py 17 0.862958 1 La py
11 -0.583038 1 La py 38 -0.430917 1 La fxxy
15 -0.368344 1 La pz 18 -0.340613 1 La pz
20 0.327453 1 La dxy 26 0.282637 1 La dxy
45 -0.265049 1 La fyzz 43 -0.259635 1 La fyyy
Vector 17 Occ=0.000000D+00 E=-1.541134D-01
MO Center= 2.9D-01, -4.7D-09, 1.8D-09, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.877706 1 La pz 15 0.806801 1 La pz
12 -0.510911 1 La pz 39 -0.422879 1 La fxxz
21 0.384208 1 La dxz 17 0.346436 1 La py
27 0.337914 1 La dxz 14 0.318443 1 La py
33 0.226764 1 La dxz 46 -0.216364 1 La fzzz
Vector 18 Occ=0.000000D+00 E=-1.012096D-01
MO Center= 1.8D+00, -2.5D-08, 9.9D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.802331 1 La s 16 1.436700 1 La px
60 -1.321247 2 N s 5 1.102658 1 La s
13 0.776961 1 La px 4 -0.597978 1 La s
36 -0.556499 1 La dzz 34 -0.521246 1 La dyy
28 -0.448416 1 La dyy 30 -0.435584 1 La dzz
Vector 19 Occ=0.000000D+00 E=-7.482190D-02
MO Center= -1.5D+00, -5.0D-09, 2.0D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.722115 1 La s 60 2.327721 2 N s
31 -2.171514 1 La dxx 16 -1.510895 1 La px
4 -1.258009 1 La s 36 -0.989490 1 La dzz
34 -0.979675 1 La dyy 25 -0.881271 1 La dxx
28 -0.721485 1 La dyy 30 -0.716964 1 La dzz
Vector 20 Occ=0.000000D+00 E=-3.925809D-02
MO Center= -1.0D-02, 3.0D-08, -1.2D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.046948 1 La dxy 33 -0.807941 1 La dxz
26 -0.736847 1 La dxy 20 -0.455694 1 La dxy
27 0.290837 1 La dxz 21 0.179865 1 La dxz
17 0.125491 1 La py 62 -0.091080 2 N py
38 -0.080124 1 La fxxy 58 -0.060445 2 N py
Vector 21 Occ=0.000000D+00 E=-3.482257D-02
MO Center= -6.0D-02, 2.0D-09, -8.0D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.111226 1 La dxz 32 0.833311 1 La dxy
27 -0.765215 1 La dxz 21 -0.457171 1 La dxz
26 -0.302034 1 La dxy 20 -0.180447 1 La dxy
18 0.159747 1 La pz 63 -0.150119 2 N pz
39 -0.089224 1 La fxxz 17 0.063052 1 La py
Vector 22 Occ=0.000000D+00 E=-3.306861D-02
MO Center= -3.3D-02, 1.5D-09, -5.8D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.518367 1 La dyz 34 0.696845 1 La dyy
36 -0.698679 1 La dzz 29 -0.590375 1 La dyz
23 -0.401361 1 La dyz 28 -0.271663 1 La dyy
30 0.270959 1 La dzz 22 -0.184398 1 La dyy
24 0.184478 1 La dzz
Vector 23 Occ=0.000000D+00 E=-3.303544D-02
MO Center= -3.1D-02, 1.9D-09, -7.2D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.394234 1 La dyz 34 -0.866700 1 La dyy
36 0.650329 1 La dzz 29 -0.542023 1 La dyz
23 -0.368312 1 La dyz 30 -0.336189 1 La dzz
28 0.253585 1 La dyy 22 0.205165 1 La dyy
24 -0.195572 1 La dzz 5 0.192477 1 La s
Vector 24 Occ=0.000000D+00 E=-4.414299D-03
MO Center= -8.5D-01, -1.4D-08, 5.6D-09, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.733713 2 N s 6 1.277223 1 La s
36 -1.220603 1 La dzz 56 -1.193443 2 N s
34 -1.181457 1 La dyy 61 -1.015045 2 N px
4 -0.910620 1 La s 25 -0.911793 1 La dxx
13 0.842659 1 La px 16 -0.577693 1 La px
Vector 25 Occ=0.000000D+00 E= 1.188041D-02
MO Center= 2.3D+00, -1.7D-08, 6.9D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.332735 1 La s 4 -3.568260 1 La s
6 3.273344 1 La s 60 -2.826715 2 N s
36 -2.495079 1 La dzz 34 -2.459481 1 La dyy
25 -2.117622 1 La dxx 61 1.974268 2 N px
31 -1.865073 1 La dxx 28 -1.547883 1 La dyy
Vector 26 Occ=0.000000D+00 E= 4.600215D-02
MO Center= 1.7D+00, -1.7D-07, 6.6D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -2.389856 2 N py 32 2.307561 1 La dxy
17 1.454254 1 La py 63 0.943293 2 N pz
33 -0.910811 1 La dxz 14 -0.581513 1 La py
18 -0.574004 1 La pz 58 0.457470 2 N py
11 0.303673 1 La py 26 -0.285125 1 La dxy
Vector 27 Occ=0.000000D+00 E= 5.241889D-02
MO Center= 1.2D+00, 1.8D-07, -7.2D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.694944 1 La s 6 5.706052 1 La s
4 -4.790958 1 La s 34 -3.550559 1 La dyy
36 -3.559686 1 La dzz 60 -2.807614 2 N s
31 -2.491809 1 La dxx 28 -2.362223 1 La dyy
30 -2.359023 1 La dzz 25 -2.113926 1 La dxx
Vector 28 Occ=0.000000D+00 E= 5.360696D-02
MO Center= 1.7D+00, -6.9D-10, 3.2D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 -2.397790 2 N pz 33 2.260038 1 La dxz
18 1.451111 1 La pz 62 -0.946424 2 N py
32 0.892052 1 La dxy 15 -0.646875 1 La pz
17 0.572764 1 La py 59 0.493882 2 N pz
12 0.331115 1 La pz 27 -0.286602 1 La dxz
Vector 29 Occ=0.000000D+00 E= 6.693890D-02
MO Center= 2.0D-02, 5.1D-08, -2.0D-08, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.750365 1 La py 11 -2.959041 1 La py
15 -2.664482 1 La pz 38 -2.334965 1 La fxxy
45 -2.166899 1 La fyzz 43 -2.151822 1 La fyyy
12 1.167983 1 La pz 39 0.921650 1 La fxxz
46 0.858773 1 La fzzz 44 0.827078 1 La fyyz
Vector 30 Occ=0.000000D+00 E= 6.993444D-02
MO Center= 2.0D-02, -3.0D-08, 1.2D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.688727 2 N s 31 -5.281302 1 La dxx
5 4.642720 1 La s 4 -4.112626 1 La s
16 -3.439034 1 La px 6 3.317894 1 La s
56 -2.975816 2 N s 34 -2.343561 1 La dyy
36 -2.340445 1 La dzz 28 -2.048235 1 La dyy
Vector 31 Occ=0.000000D+00 E= 7.204672D-02
MO Center= 4.8D-02, 1.0D-09, -1.0D-09, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.784618 1 La pz 12 -2.973154 1 La pz
14 2.677989 1 La py 39 -2.351798 1 La fxxz
46 -2.174539 1 La fzzz 44 -2.158503 1 La fyyz
11 -1.173548 1 La py 38 -0.928289 1 La fxxy
45 -0.882161 1 La fyzz 43 -0.848266 1 La fyyy
Vector 32 Occ=0.000000D+00 E= 2.372875D-01
MO Center= 1.4D-01, 7.4D-10, -3.0D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 4.240128 1 La px 5 3.185375 1 La s
60 -2.635397 2 N s 41 -2.427669 1 La fxyz
42 -2.414671 1 La fxzz 10 -1.681089 1 La px
37 -1.419089 1 La fxxx 61 0.993732 2 N px
16 0.631630 1 La px 4 -0.610604 1 La s
Vector 33 Occ=0.000000D+00 E= 2.380636D-01
MO Center= 5.0D-02, 1.8D-09, -7.1D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.754702 1 La fxyz 40 1.288283 1 La fxyy
42 -1.288920 1 La fxzz 74 0.134552 2 N dyz
73 0.062932 2 N dyy 75 -0.062950 2 N dzz
Vector 34 Occ=0.000000D+00 E= 2.411008D-01
MO Center= -3.4D-02, -1.2D-09, 5.3D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.168527 1 La fyzz 44 -0.955920 1 La fyyz
43 -0.754409 1 La fyyy 46 0.249898 1 La fzzz
15 0.129640 1 La pz 14 0.059152 1 La py
12 -0.052527 1 La pz 39 -0.034417 1 La fxxz
Vector 35 Occ=0.000000D+00 E= 2.411014D-01
MO Center= -3.4D-02, -5.7D-10, 1.8D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.215594 1 La fyyz 45 0.852613 1 La fyzz
46 -0.707312 1 La fzzz 43 -0.353184 1 La fyyy
14 0.125399 1 La py 15 -0.057099 1 La pz
11 -0.050719 1 La py 38 -0.025886 1 La fxxy
Vector 36 Occ=0.000000D+00 E= 2.469234D-01
MO Center= 6.9D-01, 2.3D-10, -7.3D-11, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 12.090754 1 La px 5 11.216234 1 La s
60 -6.920835 2 N s 10 -4.790047 1 La px
37 -4.060841 1 La fxxx 40 -3.694307 1 La fxyy
4 -2.945374 1 La s 42 -2.773523 1 La fxzz
61 2.646759 2 N px 16 1.620463 1 La px
Vector 37 Occ=0.000000D+00 E= 2.998191D-01
MO Center= -4.7D-02, -1.4D-09, 5.4D-10, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.710457 1 La s 4 -16.276656 1 La s
25 -9.244405 1 La dxx 28 -8.527725 1 La dyy
30 -8.534029 1 La dzz 34 -6.847893 1 La dyy
36 -6.839822 1 La dzz 31 -6.692709 1 La dxx
6 6.029955 1 La s 3 2.706777 1 La s
Vector 38 Occ=0.000000D+00 E= 3.029595D-01
MO Center= 5.1D-02, 1.2D-09, -4.7D-10, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.142346 1 La fxxy 39 -0.845607 1 La fxxz
32 0.811239 1 La dxy 45 -0.734204 1 La fyzz
43 -0.720504 1 La fyyy 14 0.545917 1 La py
62 -0.395127 2 N py 26 -0.387282 1 La dxy
33 -0.320206 1 La dxz 20 0.315116 1 La dxy
Vector 39 Occ=0.000000D+00 E= 3.167930D-01
MO Center= 4.4D-02, 5.8D-11, -3.7D-12, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.126922 1 La fxxz 38 0.839521 1 La fxxy
33 0.807354 1 La dxz 46 -0.747503 1 La fzzz
44 -0.737671 1 La fyyz 15 0.593865 1 La pz
27 -0.431472 1 La dxz 21 0.382731 1 La dxz
63 -0.365517 2 N pz 32 0.318671 1 La dxy
Vector 40 Occ=0.000000D+00 E= 4.193036D-01
MO Center= -3.9D-01, 1.2D-09, -4.9D-10, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.267780 1 La s 31 -2.386786 1 La dxx
28 -2.147455 1 La dyy 30 -1.877224 1 La dzz
4 -1.592683 1 La s 56 -1.416143 2 N s
25 1.386501 1 La dxx 60 1.198195 2 N s
19 -1.178506 1 La dxx 57 0.761493 2 N px
Vector 41 Occ=0.000000D+00 E= 4.294106D-01
MO Center= -2.7D-02, 2.0D-09, -7.9D-10, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.287036 1 La dyz 23 -1.664608 1 La dyz
35 -1.087661 1 La dyz 28 1.043458 1 La dyy
30 -1.038574 1 La dzz 22 -0.758631 1 La dyy
24 0.756772 1 La dzz 34 -0.495031 1 La dyy
36 0.495127 1 La dzz 74 0.051691 2 N dyz
Vector 42 Occ=0.000000D+00 E= 4.296454D-01
MO Center= -3.1D-02, 2.1D-09, -8.3D-10, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.066485 1 La dyz 23 -1.504161 1 La dyz
30 1.308684 1 La dzz 35 -0.982799 1 La dyz
28 -0.962185 1 La dyy 24 -0.893127 1 La dzz
22 0.759809 1 La dyy 34 0.541923 1 La dyy
36 -0.538070 1 La dzz 5 -0.273810 1 La s
Vector 43 Occ=0.000000D+00 E= 4.488726D-01
MO Center= 4.5D-02, -1.2D-09, 4.9D-10, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.982583 1 La dxy 20 -2.069368 1 La dxy
32 -1.473922 1 La dxy 27 -1.177243 1 La dxz
21 0.816792 1 La dxz 33 0.581766 1 La dxz
38 0.368913 1 La fxxy 14 0.291630 1 La py
43 -0.201478 1 La fyyy 45 -0.198565 1 La fyzz
Vector 44 Occ=0.000000D+00 E= 4.589040D-01
MO Center= 4.8D-02, -1.3D-09, 5.1D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.005154 1 La dxz 21 -2.069027 1 La dxz
33 -1.479044 1 La dxz 26 1.186153 1 La dxy
20 -0.816657 1 La dxy 32 -0.583788 1 La dxy
39 0.438149 1 La fxxz 15 0.347276 1 La pz
44 -0.237630 1 La fyyz 46 -0.234133 1 La fzzz
Vector 45 Occ=0.000000D+00 E= 5.444482D-01
MO Center= 1.5D+00, -1.6D-08, 6.5D-09, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 8.019921 2 N s 60 -7.843067 2 N s
13 4.971568 1 La px 52 -3.280708 2 N s
4 2.380139 1 La s 16 2.268137 1 La px
40 -2.257952 1 La fxyy 42 -2.232213 1 La fxzz
10 -2.081088 1 La px 31 2.054839 1 La dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 2 Occ=1.000000D+00 E=-1.641159D+00
MO Center= -3.0D-02, -4.3D-12, 4.0D-12, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.050262 1 La s 3 -0.983116 1 La s
1 -0.482579 1 La s 4 -0.347099 1 La s
Vector 3 Occ=1.000000D+00 E=-1.026811D+00
MO Center= 2.0D-01, -1.8D-09, 7.1D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.482654 1 La px 7 0.315939 1 La px
52 0.167435 2 N s 13 0.086614 1 La px
56 0.080273 2 N s 53 -0.058829 2 N px
48 -0.057756 2 N s 42 0.040426 1 La fxzz
40 0.038548 1 La fxyy 47 -0.038600 2 N s
Vector 4 Occ=1.000000D+00 E=-1.019083D+00
MO Center= -3.9D-02, 1.6D-09, -6.4D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.471895 1 La py 8 0.323438 1 La py
12 -0.186259 1 La pz 14 0.169441 1 La py
9 -0.127663 1 La pz 15 -0.066881 1 La pz
Vector 5 Occ=1.000000D+00 E=-1.013726D+00
MO Center= -4.0D-02, -9.0D-11, 3.7D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.470910 1 La pz 9 0.322988 1 La pz
11 0.185872 1 La py 15 0.170867 1 La pz
8 0.127486 1 La py 14 0.067441 1 La py
Vector 6 Occ=1.000000D+00 E=-7.115618D-01
MO Center= 1.6D+00, -5.2D-10, 2.0D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.560090 2 N s 56 0.323331 2 N s
10 -0.224713 1 La px 3 -0.198594 1 La s
48 -0.182562 2 N s 2 0.157373 1 La s
7 -0.143816 1 La px 47 -0.120821 2 N s
19 0.113269 1 La dxx 13 -0.105153 1 La px
Vector 7 Occ=1.000000D+00 E=-3.767015D-01
MO Center= 1.4D+00, -1.0D-11, -1.2D-10, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.452984 1 La dxz 27 0.348125 1 La dxz
55 0.311971 2 N pz 59 0.291543 2 N pz
51 0.212459 2 N pz 20 0.178796 1 La dxy
26 0.137408 1 La dxy 54 0.123138 2 N py
58 0.115074 2 N py 39 0.089375 1 La fxxz
Vector 8 Occ=1.000000D+00 E=-3.632256D-01
MO Center= 1.4D+00, 3.0D-08, -1.2D-08, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -0.352853 2 N px 19 0.343271 1 La dxx
25 0.266424 1 La dxx 57 -0.255991 2 N px
49 -0.241396 2 N px 56 -0.227916 2 N s
22 -0.190315 1 La dyy 24 -0.169235 1 La dzz
60 -0.154425 2 N s 3 -0.143282 1 La s
Vector 9 Occ=0.000000D+00 E=-3.589643D-01
MO Center= 1.3D+00, -3.2D-08, 1.3D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.506257 1 La dxy 26 0.387659 1 La dxy
54 0.290040 2 N py 58 0.274409 2 N py
21 -0.199824 1 La dxz 50 0.196430 2 N py
27 -0.153012 1 La dxz 55 -0.114481 2 N pz
59 -0.108311 2 N pz 32 0.091547 1 La dxy
Vector 10 Occ=0.000000D+00 E=-2.869576D-01
MO Center= -6.7D-02, -4.8D-09, 1.9D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.618514 1 La dyz 29 0.524529 1 La dyz
22 -0.347530 1 La dyy 28 -0.332451 1 La dyy
24 0.316903 1 La dzz 30 0.231014 1 La dzz
5 -0.215073 1 La s 3 0.171383 1 La s
35 0.171064 1 La dyz 2 -0.133080 1 La s
Vector 11 Occ=0.000000D+00 E=-2.867500D-01
MO Center= -5.3D-02, -3.5D-09, 1.4D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.690329 1 La dyz 29 0.582885 1 La dyz
22 0.321387 1 La dyy 24 -0.321460 1 La dzz
28 0.271272 1 La dyy 30 -0.271518 1 La dzz
35 0.193513 1 La dyz 34 0.090064 1 La dyy
36 -0.090142 1 La dzz 41 -0.056784 1 La fxyz
Vector 12 Occ=0.000000D+00 E=-2.810145D-01
MO Center= -3.4D-01, -4.0D-09, 1.5D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.818293 1 La s 3 -0.584947 1 La s
2 0.443899 1 La s 13 -0.236790 1 La px
30 0.235334 1 La dzz 1 -0.194830 1 La s
60 -0.193183 2 N s 4 -0.183749 1 La s
23 0.174277 1 La dyz 24 0.154775 1 La dzz
Vector 13 Occ=0.000000D+00 E=-2.219596D-01
MO Center= -2.4D-01, 4.2D-09, -1.5D-09, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.631331 1 La dxz 27 0.598166 1 La dxz
15 -0.533164 1 La pz 33 0.433734 1 La dxz
12 0.387557 1 La pz 18 -0.252751 1 La pz
20 0.249192 1 La dxy 26 0.236102 1 La dxy
59 -0.225568 2 N pz 14 -0.210444 1 La py
Vector 14 Occ=0.000000D+00 E=-2.156712D-01
MO Center= -1.9D-01, 3.0D-08, -1.2D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.610156 1 La py 20 -0.584937 1 La dxy
26 -0.552458 1 La dxy 11 -0.433403 1 La py
32 -0.408344 1 La dxy 17 0.301182 1 La py
15 -0.240835 1 La pz 21 0.230880 1 La dxz
58 0.229849 2 N py 43 -0.219211 1 La fyyy
Vector 15 Occ=0.000000D+00 E=-1.845664D-01
MO Center= -9.6D-01, -1.4D-09, 4.0D-10, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.638399 1 La s 60 -0.508489 2 N s
31 0.415332 1 La dxx 10 0.371284 1 La px
16 -0.370384 1 La px 57 0.236390 2 N px
61 0.234807 2 N px 6 0.203186 1 La s
30 -0.201841 1 La dzz 36 -0.196807 1 La dzz
Vector 16 Occ=0.000000D+00 E=-1.525826D-01
MO Center= 3.3D-01, -2.2D-09, 8.3D-10, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.881945 1 La pz 15 0.765228 1 La pz
12 -0.483385 1 La pz 39 -0.430685 1 La fxxz
21 0.407366 1 La dxz 27 0.361928 1 La dxz
17 0.348134 1 La py 14 0.302058 1 La py
33 0.253807 1 La dxz 63 -0.234956 2 N pz
Vector 17 Occ=0.000000D+00 E=-1.496842D-01
MO Center= 4.0D-01, -3.1D-09, 1.3D-09, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.875797 1 La py 14 0.792379 1 La py
11 -0.482960 1 La py 38 -0.472895 1 La fxxy
20 0.432750 1 La dxy 26 0.383701 1 La dxy
18 -0.345705 1 La pz 32 0.315183 1 La dxy
15 -0.312781 1 La pz 62 -0.289502 2 N py
Vector 18 Occ=0.000000D+00 E=-9.565982D-02
MO Center= 1.8D+00, 9.4D-09, -3.7D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.206847 1 La s 16 1.376976 1 La px
60 -1.324108 2 N s 5 1.228272 1 La s
13 0.782235 1 La px 4 -0.737993 1 La s
34 -0.654745 1 La dyy 36 -0.644949 1 La dzz
30 -0.522377 1 La dzz 28 -0.513920 1 La dyy
Vector 19 Occ=0.000000D+00 E=-7.408055D-02
MO Center= -1.5D+00, 3.5D-09, -1.3D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.483674 1 La s 60 2.652054 2 N s
31 -2.210798 1 La dxx 16 -1.733201 1 La px
4 -1.154298 1 La s 34 -0.902835 1 La dyy
36 -0.897423 1 La dzz 5 -0.860116 1 La s
25 -0.846504 1 La dxx 13 -0.762589 1 La px
Vector 20 Occ=0.000000D+00 E=-3.486849D-02
MO Center= -9.4D-02, 2.4D-08, -9.6D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.150778 1 La dxz 32 0.848912 1 La dxy
27 -0.768997 1 La dxz 21 -0.456693 1 La dxz
26 -0.303523 1 La dxy 63 -0.189903 2 N pz
18 0.181831 1 La pz 20 -0.180257 1 La dxy
39 -0.105249 1 La fxxz 15 0.088758 1 La pz
Vector 21 Occ=0.000000D+00 E=-3.277316D-02
MO Center= -3.3D-02, -2.2D-08, 8.5D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.506952 1 La dyz 34 0.704971 1 La dyy
36 -0.704933 1 La dzz 29 -0.588156 1 La dyz
23 -0.396937 1 La dyz 28 -0.275146 1 La dyy
30 0.275141 1 La dzz 22 -0.185683 1 La dyy
24 0.185677 1 La dzz
Vector 22 Occ=0.000000D+00 E=-3.209458D-02
MO Center= -3.4D-02, 1.0D-07, -4.0D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.408746 1 La dyz 36 0.756494 1 La dzz
34 -0.749233 1 La dyy 29 -0.548894 1 La dyz
23 -0.370905 1 La dyz 28 0.317951 1 La dyy
30 -0.268739 1 La dzz 22 0.204107 1 La dyy
24 -0.192317 1 La dzz 5 -0.120099 1 La s
Vector 23 Occ=0.000000D+00 E=-3.085189D-02
MO Center= -1.3D-01, -1.2D-07, 4.8D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.168570 1 La dxy 33 -0.855939 1 La dxz
26 -0.757823 1 La dxy 20 -0.457667 1 La dxy
27 0.299114 1 La dxz 62 -0.209774 2 N py
17 0.187460 1 La py 21 0.180641 1 La dxz
38 -0.119963 1 La fxxy 14 0.113643 1 La py
Vector 24 Occ=0.000000D+00 E=-2.946633D-03
MO Center= -8.1D-01, 1.4D-08, -5.3D-09, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.555128 1 La s 36 -1.405556 1 La dzz
34 -1.350149 1 La dyy 60 1.329660 2 N s
56 -1.116408 2 N s 4 -1.097948 1 La s
25 -1.035294 1 La dxx 61 -0.916001 2 N px
13 0.895277 1 La px 10 -0.581325 1 La px
Vector 25 Occ=0.000000D+00 E= 1.473994D-02
MO Center= 2.2D+00, 2.7D-09, -1.0D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.772469 1 La s 4 -3.823147 1 La s
6 3.471134 1 La s 60 -2.651111 2 N s
34 -2.594809 1 La dyy 36 -2.582443 1 La dzz
25 -2.186763 1 La dxx 31 -2.187559 1 La dxx
61 1.984288 2 N px 28 -1.680778 1 La dyy
Vector 26 Occ=0.000000D+00 E= 5.464116D-02
MO Center= 1.2D+00, 1.3D-07, -5.0D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.707455 1 La s 6 5.773048 1 La s
4 -4.926017 1 La s 34 -3.595725 1 La dyy
36 -3.588536 1 La dzz 31 -2.763013 1 La dxx
28 -2.438490 1 La dyy 30 -2.440575 1 La dzz
60 -2.306117 2 N s 25 -2.133257 1 La dxx
Vector 27 Occ=0.000000D+00 E= 5.571436D-02
MO Center= 1.7D+00, -5.3D-10, 1.5D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 -2.379520 2 N pz 33 2.205412 1 La dxz
18 1.471732 1 La pz 62 -0.939182 2 N py
15 -0.919531 1 La pz 32 0.870466 1 La dxy
17 0.580871 1 La py 59 0.512340 2 N pz
12 0.450745 1 La pz 14 -0.362848 1 La py
Vector 28 Occ=0.000000D+00 E= 5.985824D-02
MO Center= 1.6D+00, -1.3D-07, 5.0D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -2.298688 2 N py 32 2.101741 1 La dxy
14 -1.712218 1 La py 17 1.536699 1 La py
63 0.907256 2 N pz 33 -0.829520 1 La dxz
11 0.798564 1 La py 15 0.675944 1 La pz
18 -0.606535 1 La pz 43 0.564704 1 La fyyy
Vector 29 Occ=0.000000D+00 E= 7.028700D-02
MO Center= 2.9D-01, 4.9D-08, -1.9D-08, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.551442 1 La py 11 -2.862819 1 La py
15 -2.589313 1 La pz 38 -2.311268 1 La fxxy
45 -2.090109 1 La fyzz 43 -2.079036 1 La fyyy
12 1.131469 1 La pz 39 0.913464 1 La fxxz
32 0.868749 1 La dxy 62 -0.853140 2 N py
Vector 30 Occ=0.000000D+00 E= 7.137226D-02
MO Center= 1.1D-01, -1.2D-09, 7.7D-10, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.753791 1 La pz 12 -2.957817 1 La pz
14 2.669124 1 La py 39 -2.350119 1 La fxxz
46 -2.161320 1 La fzzz 44 -2.150557 1 La fyyz
11 -1.168939 1 La py 38 -0.928789 1 La fxxy
45 -0.870186 1 La fyzz 43 -0.847396 1 La fyyy
Vector 31 Occ=0.000000D+00 E= 7.452981D-02
MO Center= 1.6D-01, -7.0D-08, 2.7D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 8.007819 2 N s 31 -5.042508 1 La dxx
5 3.774263 1 La s 4 -3.741207 1 La s
16 -3.544544 1 La px 56 -3.218310 2 N s
6 2.900290 1 La s 34 -2.091553 1 La dyy
36 -2.081909 1 La dzz 28 -1.864604 1 La dyy
Vector 32 Occ=0.000000D+00 E= 2.413151D-01
MO Center= -3.4D-02, 1.3D-09, -5.1D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.163902 1 La fyyz 45 0.957900 1 La fyzz
46 -0.690217 1 La fzzz 43 -0.398727 1 La fyyy
14 0.111955 1 La py 11 -0.046191 1 La py
15 -0.043800 1 La pz 38 0.041262 1 La fxxy
32 0.032162 1 La dxy
Vector 33 Occ=0.000000D+00 E= 2.413462D-01
MO Center= -3.4D-02, 1.2D-09, -4.9D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.118153 1 La fyzz 44 -1.074034 1 La fyyz
43 -0.735958 1 La fyyy 46 0.282600 1 La fzzz
15 0.103200 1 La pz 39 0.045652 1 La fxxz
12 -0.042618 1 La pz 14 0.040940 1 La py
33 0.031771 1 La dxz
Vector 34 Occ=0.000000D+00 E= 2.465326D-01
MO Center= 3.7D-02, -1.7D-09, 6.8D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.768850 1 La fxyz 40 1.291756 1 La fxyy
42 -1.292918 1 La fxzz 74 0.116832 2 N dyz
73 0.054513 2 N dyy 75 -0.054553 2 N dzz
23 0.037078 1 La dyz
Vector 35 Occ=0.000000D+00 E= 2.468783D-01
MO Center= 9.3D-02, -1.7D-09, 6.7D-10, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.926328 1 La s 13 3.524233 1 La px
41 2.482936 1 La fxyz 40 -2.275812 1 La fxyy
60 -2.132424 2 N s 10 -1.398003 1 La px
37 -1.178092 1 La fxxx 4 -1.147552 1 La s
61 0.804680 2 N px 30 -0.598817 1 La dzz
Vector 36 Occ=0.000000D+00 E= 2.504114D-01
MO Center= 6.8D-01, -1.2D-09, 4.7D-10, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 12.591339 1 La s 13 12.164342 1 La px
60 -7.066113 2 N s 10 -4.822795 1 La px
37 -4.102237 1 La fxxx 42 -3.630775 1 La fxzz
4 -3.543667 1 La s 40 -2.857744 1 La fxyy
61 2.686142 2 N px 28 -1.814569 1 La dyy
Vector 37 Occ=0.000000D+00 E= 3.018008D-01
MO Center= -2.7D-03, 1.7D-09, -6.6D-10, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.090524 1 La s 4 -16.081589 1 La s
25 -9.177572 1 La dxx 28 -8.440160 1 La dyy
30 -8.436937 1 La dzz 34 -6.768851 1 La dyy
36 -6.771476 1 La dzz 31 -6.662516 1 La dxx
6 5.977538 1 La s 3 2.664355 1 La s
Vector 38 Occ=0.000000D+00 E= 3.178963D-01
MO Center= 3.9D-02, 1.3D-10, -3.3D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.110291 1 La fxxz 38 0.832837 1 La fxxy
33 0.812674 1 La dxz 46 -0.771839 1 La fzzz
44 -0.723688 1 La fyyz 15 0.633365 1 La pz
27 -0.458027 1 La dxz 21 0.416329 1 La dxz
45 -0.376177 1 La fyzz 63 -0.352290 2 N pz
Vector 39 Occ=0.000000D+00 E= 3.215099D-01
MO Center= 2.8D-02, -2.7D-09, 1.1D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.028340 1 La fxxy 45 -0.873182 1 La fyzz
14 0.831454 1 La py 32 0.823422 1 La dxy
43 -0.825027 1 La fyyy 39 -0.800488 1 La fxxz
26 -0.494189 1 La dxy 20 0.454896 1 La dxy
46 0.355660 1 La fzzz 11 -0.353291 1 La py
Vector 40 Occ=0.000000D+00 E= 4.207225D-01
MO Center= -3.7D-01, 1.8D-09, -7.2D-10, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.396722 1 La s 31 -2.384768 1 La dxx
28 -2.340455 1 La dyy 30 -1.724740 1 La dzz
4 -1.628438 1 La s 56 -1.550234 2 N s
25 1.308906 1 La dxx 60 1.249853 2 N s
19 -1.150575 1 La dxx 22 0.763701 1 La dyy
Vector 41 Occ=0.000000D+00 E= 4.305317D-01
MO Center= -2.4D-02, 1.7D-09, -6.6D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.268384 1 La dyz 23 -1.650677 1 La dyz
35 -1.076502 1 La dyz 28 1.055659 1 La dyy
30 -1.050474 1 La dzz 22 -0.766974 1 La dyy
24 0.765642 1 La dzz 34 -0.499103 1 La dyy
36 0.500398 1 La dzz 74 0.040962 2 N dyz
Vector 42 Occ=0.000000D+00 E= 4.315218D-01
MO Center= -5.3D-02, 7.6D-10, -3.2D-10, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.025967 1 La dyz 30 1.679511 1 La dzz
23 -1.474206 1 La dyz 5 -1.247900 1 La s
35 -0.960874 1 La dyz 24 -0.944641 1 La dzz
31 0.696543 1 La dxx 34 0.663272 1 La dyy
22 0.644211 1 La dyy 56 0.509743 2 N s
Vector 43 Occ=0.000000D+00 E= 4.601820D-01
MO Center= 4.8D-02, -6.4D-10, 2.7D-10, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.019687 1 La dxz 21 -2.065724 1 La dxz
33 -1.486263 1 La dxz 26 1.192035 1 La dxy
20 -0.815453 1 La dxy 32 -0.586711 1 La dxy
39 0.477457 1 La fxxz 15 0.369544 1 La pz
46 -0.251623 1 La fzzz 44 -0.247721 1 La fyyz
Vector 44 Occ=0.000000D+00 E= 4.629913D-01
MO Center= 4.6D-02, -8.2D-10, 3.2D-10, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 3.043199 1 La dxy 20 -2.057965 1 La dxy
32 -1.505629 1 La dxy 27 -1.201312 1 La dxz
21 0.812390 1 La dxz 33 0.594350 1 La dxz
38 0.511013 1 La fxxy 14 0.427295 1 La py
45 -0.288972 1 La fyzz 43 -0.284797 1 La fyyy
Vector 45 Occ=0.000000D+00 E= 5.613091D-01
MO Center= 1.5D+00, 1.4D-09, -5.5D-10, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -7.578597 2 N s 56 7.196130 2 N s
13 5.709198 1 La px 52 -3.087997 2 N s
4 2.564558 1 La s 42 -2.520116 1 La fxzz
40 -2.500300 1 La fxyy 10 -2.320555 1 La px
16 2.181459 1 La px 31 1.925839 1 La dxx
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 La -0.064053 0.000000 0.000000 -0.002579 0.000000 0.000000
2 N 3.783442 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 201.5 date: Sat Aug 15 02:27:36 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=La1N1 charge=1 mult=2
Caching 1-el integrals
Total DFT energy = -85.973336541641
One electron energy = -163.188483683725
Coulomb energy = 68.072428622552
Exchange-Corr. energy = -10.922381936942
Nuclear repulsion energy = 20.065100456474
Numeric. integr. density = 16.999998446751
Total iterative time = 5.7s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 2 Occ=1.000000D+00 E=-1.642538D+00
MO Center= -2.3D-02, 5.3D-03, -1.9D-06, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.048840 1 La s 3 -0.978513 1 La s
1 -0.482002 1 La s 4 -0.352632 1 La s
Vector 3 Occ=1.000000D+00 E=-1.036944D+00
MO Center= 2.8D-01, 4.5D-03, -3.5D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.469890 1 La px 7 0.306344 1 La px
52 0.199087 2 N s 56 0.102139 2 N s
13 0.072622 1 La px 48 -0.068357 2 N s
53 -0.062385 2 N px 40 0.049633 1 La fxyy
2 0.045605 1 La s 47 -0.045520 2 N s
Vector 4 Occ=1.000000D+00 E=-1.022783D+00
MO Center= -3.1D-02, 5.3D-03, 3.1D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.472921 1 La py 8 0.322733 1 La py
12 -0.186668 1 La pz 14 0.163926 1 La py
9 -0.127387 1 La pz 15 -0.064704 1 La pz
Vector 5 Occ=1.000000D+00 E=-1.013048D+00
MO Center= -3.4D-02, 5.3D-03, -8.4D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.470573 1 La pz 9 0.322992 1 La pz
11 0.185740 1 La py 15 0.171631 1 La pz
8 0.127488 1 La py 14 0.067744 1 La py
Vector 6 Occ=1.000000D+00 E=-7.532945D-01
MO Center= 1.5D+00, 1.1D-03, 1.7D-05, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.568370 2 N s 56 0.306325 2 N s
10 -0.255977 1 La px 3 -0.189760 1 La s
48 -0.182384 2 N s 7 -0.160904 1 La px
2 0.154402 1 La s 47 -0.120189 2 N s
19 0.101219 1 La dxx 13 -0.095135 1 La px
Vector 7 Occ=1.000000D+00 E=-4.321354D-01
MO Center= 1.6D+00, 8.9D-04, 4.1D-05, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.357359 2 N py 20 0.352256 1 La dxy
58 0.322939 2 N py 26 0.254149 1 La dxy
50 0.237833 2 N py 55 -0.141053 2 N pz
21 -0.139041 1 La dxz 59 -0.127467 2 N pz
27 -0.100317 1 La dxz 38 0.095981 1 La fxxy
Vector 8 Occ=1.000000D+00 E=-3.925958D-01
MO Center= 1.5D+00, 1.3D-03, -1.1D-05, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.411121 1 La dxz 55 0.329665 2 N pz
27 0.310386 1 La dxz 59 0.305548 2 N pz
51 0.223175 2 N pz 20 0.162271 1 La dxy
54 0.130122 2 N py 26 0.122511 1 La dxy
58 0.120602 2 N py 39 0.091874 1 La fxxz
Vector 9 Occ=1.000000D+00 E=-3.783290D-01
MO Center= 1.4D+00, 1.7D-03, -5.0D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.368292 2 N px 19 -0.323691 1 La dxx
57 0.270051 2 N px 25 -0.263430 1 La dxx
49 0.250939 2 N px 56 0.208840 2 N s
22 0.174160 1 La dyy 3 0.168289 1 La s
24 0.165613 1 La dzz 60 0.147896 2 N s
Vector 10 Occ=0.000000D+00 E=-2.896149D-01
MO Center= -8.5D-02, 5.4D-03, 5.4D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.568613 1 La dyz 29 0.485438 1 La dyz
5 -0.364603 1 La s 28 -0.344328 1 La dyy
22 -0.336592 1 La dyy 3 0.296271 1 La s
24 0.271877 1 La dzz 2 -0.222620 1 La s
30 0.175141 1 La dzz 35 0.159474 1 La dyz
Vector 11 Occ=0.000000D+00 E=-2.877739D-01
MO Center= -4.6D-02, 5.3D-03, 9.9D-06, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.688987 1 La dyz 29 0.582356 1 La dyz
22 0.321973 1 La dyy 24 -0.322000 1 La dzz
28 0.272124 1 La dyy 30 -0.272191 1 La dzz
35 0.192123 1 La dyz 34 0.089770 1 La dyy
36 -0.089792 1 La dzz 41 -0.052502 1 La fxyz
Vector 12 Occ=0.000000D+00 E=-2.807144D-01
MO Center= -2.7D-01, 6.0D-03, 2.7D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.750141 1 La s 3 -0.528037 1 La s
2 0.404712 1 La s 23 0.302184 1 La dyz
30 0.279340 1 La dzz 29 0.245889 1 La dyz
24 0.224270 1 La dzz 13 -0.198539 1 La px
4 -0.181574 1 La s 1 -0.177704 1 La s
Vector 13 Occ=0.000000D+00 E=-2.371507D-01
MO Center= -2.5D-01, 5.7D-03, 6.3D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.744380 1 La dxy 26 0.687801 1 La dxy
14 -0.410800 1 La py 32 0.401168 1 La dxy
11 0.301040 1 La py 21 -0.293817 1 La dxz
27 -0.271484 1 La dxz 58 -0.216712 2 N py
54 -0.181782 2 N py 15 0.162148 1 La pz
Vector 14 Occ=0.000000D+00 E=-2.242450D-01
MO Center= -2.6D-01, 5.9D-03, -4.0D-05, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.669989 1 La dxz 27 0.633001 1 La dxz
15 -0.493660 1 La pz 33 0.433416 1 La dxz
12 0.360490 1 La pz 20 0.264448 1 La dxy
26 0.249849 1 La dxy 18 -0.221514 1 La pz
59 -0.221043 2 N pz 14 -0.194850 1 La py
Vector 15 Occ=0.000000D+00 E=-1.871209D-01
MO Center= -1.0D+00, 7.9D-03, -1.7D-05, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.678124 1 La s 60 -0.516694 2 N s
10 0.399759 1 La px 31 0.394366 1 La dxx
16 -0.375355 1 La px 61 0.237307 2 N px
57 0.229617 2 N px 30 -0.207818 1 La dzz
28 -0.198882 1 La dyy 6 0.190612 1 La s
Vector 16 Occ=0.000000D+00 E=-1.631247D-01
MO Center= 2.2D-01, 4.7D-03, -1.4D-05, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.931808 1 La py 17 0.863600 1 La py
11 -0.581704 1 La py 38 -0.431591 1 La fxxy
15 -0.367798 1 La pz 18 -0.340870 1 La pz
20 0.329060 1 La dxy 26 0.285261 1 La dxy
45 -0.264458 1 La fyzz 43 -0.259037 1 La fyyy
Vector 17 Occ=0.000000D+00 E=-1.538452D-01
MO Center= 3.0D-01, 4.4D-03, 1.1D-05, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.878396 1 La pz 15 0.805084 1 La pz
12 -0.509238 1 La pz 39 -0.423686 1 La fxxz
21 0.385853 1 La dxz 17 0.346709 1 La py
27 0.340668 1 La dxz 14 0.317766 1 La py
33 0.231895 1 La dxz 46 -0.215612 1 La fzzz
Vector 18 Occ=0.000000D+00 E=-1.010401D-01
MO Center= 1.8D+00, 3.6D-04, 7.4D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.818276 1 La s 16 1.431363 1 La px
60 -1.317302 2 N s 5 1.104286 1 La s
13 0.777689 1 La px 4 -0.601563 1 La s
36 -0.562253 1 La dzz 34 -0.526955 1 La dyy
28 -0.451570 1 La dyy 30 -0.438716 1 La dzz
Vector 19 Occ=0.000000D+00 E=-7.466067D-02
MO Center= -1.5D+00, 9.1D-03, 5.9D-06, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.715691 1 La s 60 2.341202 2 N s
31 -2.177943 1 La dxx 16 -1.517578 1 La px
4 -1.258146 1 La s 36 -0.986698 1 La dzz
34 -0.976880 1 La dyy 25 -0.882072 1 La dxx
28 -0.720861 1 La dyy 30 -0.716329 1 La dzz
Vector 20 Occ=0.000000D+00 E=-3.925421D-02
MO Center= -3.7D-03, 5.4D-03, -1.0D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.044443 1 La dxy 33 -0.806966 1 La dxz
26 -0.736897 1 La dxy 20 -0.456098 1 La dxy
27 0.290861 1 La dxz 21 0.180027 1 La dxz
17 0.123555 1 La py 62 -0.089327 2 N py
38 -0.080106 1 La fxxy 58 -0.059258 2 N py
Vector 21 Occ=0.000000D+00 E=-3.480601D-02
MO Center= -5.3D-02, 5.0D-03, -1.6D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.108663 1 La dxz 32 0.832297 1 La dxy
27 -0.765411 1 La dxz 21 -0.457663 1 La dxz
26 -0.302111 1 La dxy 20 -0.180641 1 La dxy
18 0.157747 1 La pz 63 -0.148231 2 N pz
39 -0.089093 1 La fxxz 17 0.062263 1 La py
Vector 22 Occ=0.000000D+00 E=-3.298089D-02
MO Center= -2.8D-02, 5.6D-03, -9.6D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.517048 1 La dyz 34 0.697748 1 La dyy
36 -0.699382 1 La dzz 29 -0.590320 1 La dyz
23 -0.400967 1 La dyz 28 -0.272145 1 La dyy
30 0.271522 1 La dzz 22 -0.184593 1 La dyy
24 0.184666 1 La dzz
Vector 23 Occ=0.000000D+00 E=-3.294893D-02
MO Center= -2.5D-02, 5.4D-03, 1.1D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.395842 1 La dyz 34 -0.866519 1 La dyy
36 0.649198 1 La dzz 29 -0.543070 1 La dyz
23 -0.368693 1 La dyz 30 -0.336447 1 La dzz
28 0.253274 1 La dyy 22 0.204980 1 La dyy
24 -0.195362 1 La dzz 5 0.193126 1 La s
Vector 24 Occ=0.000000D+00 E=-4.185287D-03
MO Center= -8.4D-01, 7.2D-03, 4.7D-05, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.811253 2 N s 6 1.263483 1 La s
56 -1.211445 2 N s 36 -1.204333 1 La dzz
34 -1.165707 1 La dyy 61 -1.051245 2 N px
25 -0.897473 1 La dxx 4 -0.892631 1 La s
13 0.816916 1 La px 16 -0.605793 1 La px
Vector 25 Occ=0.000000D+00 E= 1.190587D-02
MO Center= 2.3D+00, -9.8D-04, 6.2D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.348741 1 La s 4 -3.589988 1 La s
6 3.293387 1 La s 60 -2.800219 2 N s
36 -2.514567 1 La dzz 34 -2.478450 1 La dyy
25 -2.135640 1 La dxx 61 1.963413 2 N px
31 -1.870414 1 La dxx 28 -1.550425 1 La dyy
Vector 26 Occ=0.000000D+00 E= 4.599334D-02
MO Center= 1.7D+00, -1.1D-03, 7.9D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -2.394924 2 N py 32 2.313563 1 La dxy
17 1.463616 1 La py 63 0.945301 2 N pz
33 -0.913188 1 La dxz 14 -0.605211 1 La py
18 -0.577700 1 La pz 58 0.458036 2 N py
11 0.314770 1 La py 26 -0.287314 1 La dxy
Vector 27 Occ=0.000000D+00 E= 5.241971D-02
MO Center= 1.2D+00, 3.9D-03, -1.6D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.690454 1 La s 6 5.688897 1 La s
4 -4.772376 1 La s 34 -3.539568 1 La dyy
36 -3.548720 1 La dzz 60 -2.846474 2 N s
31 -2.470815 1 La dxx 28 -2.356722 1 La dyy
30 -2.353491 1 La dzz 25 -2.106548 1 La dxx
Vector 28 Occ=0.000000D+00 E= 5.359883D-02
MO Center= 1.7D+00, 1.1D-03, 7.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 -2.402712 2 N pz 33 2.266140 1 La dxz
18 1.460437 1 La pz 62 -0.948370 2 N py
32 0.894456 1 La dxy 15 -0.671576 1 La pz
17 0.576445 1 La py 59 0.494453 2 N pz
12 0.342617 1 La pz 27 -0.289037 1 La dxz
Vector 29 Occ=0.000000D+00 E= 6.714753D-02
MO Center= 3.0D-02, 5.5D-03, -1.4D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.752521 1 La py 11 -2.959424 1 La py
15 -2.665370 1 La pz 38 -2.337665 1 La fxxy
45 -2.167291 1 La fyzz 43 -2.152200 1 La fyyy
12 1.168150 1 La pz 39 0.922729 1 La fxxz
46 0.858943 1 La fzzz 44 0.827214 1 La fyyz
Vector 30 Occ=0.000000D+00 E= 7.031367D-02
MO Center= 1.4D-02, 4.9D-03, 4.6D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.676918 2 N s 31 -5.290950 1 La dxx
5 4.672788 1 La s 4 -4.124567 1 La s
16 -3.428817 1 La px 6 3.333095 1 La s
56 -2.974791 2 N s 34 -2.351271 1 La dyy
36 -2.348085 1 La dzz 28 -2.059088 1 La dyy
Vector 31 Occ=0.000000D+00 E= 7.226764D-02
MO Center= 5.9D-02, 5.1D-03, 4.1D-05, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.786459 1 La pz 12 -2.973392 1 La pz
14 2.678736 1 La py 39 -2.354266 1 La fxxz
46 -2.174848 1 La fzzz 44 -2.158798 1 La fyyz
11 -1.173651 1 La py 38 -0.929269 1 La fxxy
45 -0.882308 1 La fyzz 43 -0.848386 1 La fyyy
Vector 32 Occ=0.000000D+00 E= 2.373409D-01
MO Center= 1.4D-01, 4.8D-03, -8.5D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 4.112989 1 La px 5 3.059461 1 La s
60 -2.562931 2 N s 41 -2.436787 1 La fxyz
42 -2.385454 1 La fxzz 10 -1.629964 1 La px
37 -1.375174 1 La fxxx 61 0.965391 2 N px
16 0.612493 1 La px 4 -0.571904 1 La s
Vector 33 Occ=0.000000D+00 E= 2.380846D-01
MO Center= 5.6D-02, 5.1D-03, -4.3D-06, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.753555 1 La fxyz 40 1.287848 1 La fxyy
42 -1.288637 1 La fxzz 74 0.135094 2 N dyz
73 0.063192 2 N dyy 75 -0.063213 2 N dzz
Vector 34 Occ=0.000000D+00 E= 2.413201D-01
MO Center= -2.9D-02, 5.3D-03, 4.8D-06, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.161447 1 La fyzz 44 -0.974072 1 La fyyz
43 -0.751486 1 La fyyy 46 0.255673 1 La fzzz
15 0.130358 1 La pz 14 0.058239 1 La py
12 -0.052814 1 La pz 39 -0.034930 1 La fxxz
Vector 35 Occ=0.000000D+00 E= 2.413208D-01
MO Center= -2.9D-02, 5.3D-03, 7.7D-06, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.207662 1 La fyyz 45 0.870377 1 La fyzz
46 -0.705242 1 La fzzz 43 -0.359350 1 La fyyy
14 0.126139 1 La py 15 -0.056150 1 La pz
11 -0.051014 1 La py 38 -0.026538 1 La fxxy
Vector 36 Occ=0.000000D+00 E= 2.473259D-01
MO Center= 7.0D-01, 3.4D-03, -3.1D-06, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 12.177275 1 La px 5 11.279273 1 La s
60 -6.969807 2 N s 10 -4.822034 1 La px
37 -4.086892 1 La fxxx 40 -3.701943 1 La fxyy
4 -2.947815 1 La s 42 -2.811542 1 La fxzz
61 2.664257 2 N px 16 1.625789 1 La px
Vector 37 Occ=0.000000D+00 E= 2.999117D-01
MO Center= -4.2D-02, 5.4D-03, -2.2D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.709203 1 La s 4 -16.283644 1 La s
25 -9.257421 1 La dxx 28 -8.525546 1 La dyy
30 -8.531894 1 La dzz 34 -6.848239 1 La dyy
36 -6.840143 1 La dzz 31 -6.685161 1 La dxx
6 6.028772 1 La s 3 2.708506 1 La s
Vector 38 Occ=0.000000D+00 E= 3.037047D-01
MO Center= 5.4D-02, 5.0D-03, 3.1D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.140766 1 La fxxy 39 -0.845007 1 La fxxz
32 0.813632 1 La dxy 45 -0.737340 1 La fyzz
43 -0.723861 1 La fyyy 14 0.556004 1 La py
26 -0.391995 1 La dxy 62 -0.393230 2 N py
20 0.321438 1 La dxy 33 -0.321156 1 La dxz
Vector 39 Occ=0.000000D+00 E= 3.175629D-01
MO Center= 4.7D-02, 5.1D-03, -9.5D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.125062 1 La fxxz 38 0.838774 1 La fxxy
33 0.809680 1 La dxz 46 -0.750793 1 La fzzz
44 -0.741107 1 La fyyz 15 0.604014 1 La pz
27 -0.436308 1 La dxz 21 0.389334 1 La dxz
63 -0.363549 2 N pz 32 0.319588 1 La dxy
Vector 40 Occ=0.000000D+00 E= 4.198857D-01
MO Center= -3.8D-01, 6.2D-03, 1.4D-06, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.304857 1 La s 31 -2.386210 1 La dxx
28 -2.159250 1 La dyy 30 -1.879582 1 La dzz
4 -1.572328 1 La s 56 -1.422488 2 N s
25 1.407776 1 La dxx 19 -1.180120 1 La dxx
60 1.157221 2 N s 57 0.780611 2 N px
Vector 41 Occ=0.000000D+00 E= 4.296140D-01
MO Center= -2.1D-02, 5.3D-03, -3.1D-06, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.287370 1 La dyz 23 -1.665164 1 La dyz
35 -1.087702 1 La dyz 28 1.043237 1 La dyy
30 -1.037987 1 La dzz 22 -0.758526 1 La dyy
24 0.756574 1 La dzz 34 -0.494752 1 La dyy
36 0.494915 1 La dzz 74 0.051611 2 N dyz
Vector 42 Occ=0.000000D+00 E= 4.298531D-01
MO Center= -2.6D-02, 5.3D-03, -4.7D-06, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.064564 1 La dyz 23 -1.503056 1 La dyz
30 1.317301 1 La dzz 35 -0.981783 1 La dyz
28 -0.952759 1 La dyy 24 -0.894968 1 La dzz
22 0.757701 1 La dyy 34 0.543738 1 La dyy
36 -0.535760 1 La dzz 5 -0.295218 1 La s
Vector 43 Occ=0.000000D+00 E= 4.490364D-01
MO Center= 5.2D-02, 5.1D-03, 2.5D-06, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.984487 1 La dxy 20 -2.067703 1 La dxy
32 -1.470940 1 La dxy 27 -1.178016 1 La dxz
21 0.816149 1 La dxz 33 0.580599 1 La dxz
38 0.378583 1 La fxxy 14 0.298566 1 La py
43 -0.206659 1 La fyyy 45 -0.203736 1 La fyzz
Vector 44 Occ=0.000000D+00 E= 4.590992D-01
MO Center= 5.5D-02, 5.1D-03, 5.4D-06, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.007289 1 La dxz 21 -2.067168 1 La dxz
33 -1.476310 1 La dxz 26 1.186991 1 La dxy
20 -0.815921 1 La dxy 32 -0.582706 1 La dxy
39 0.448058 1 La fxxz 15 0.354615 1 La pz
44 -0.243013 1 La fyyz 46 -0.239504 1 La fzzz
Vector 45 Occ=0.000000D+00 E= 5.448893D-01
MO Center= 1.5D+00, 1.1D-03, 7.0D-05, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 8.127470 2 N s 60 -7.883597 2 N s
13 4.880170 1 La px 52 -3.309266 2 N s
4 2.397234 1 La s 16 2.278852 1 La px
40 -2.224919 1 La fxyy 42 -2.198889 1 La fxzz
31 2.086472 1 La dxx 10 -2.049599 1 La px
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 2 Occ=1.000000D+00 E=-1.640880D+00
MO Center= -2.4D-02, 5.3D-03, -6.0D-07, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.050103 1 La s 3 -0.982987 1 La s
1 -0.482507 1 La s 4 -0.346934 1 La s
Vector 3 Occ=1.000000D+00 E=-1.027434D+00
MO Center= 2.1D-01, 4.7D-03, 3.0D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.481733 1 La px 7 0.315368 1 La px
52 0.169266 2 N s 13 0.085989 1 La px
56 0.080582 2 N s 53 -0.059455 2 N px
48 -0.058373 2 N s 42 0.040206 1 La fxzz
47 -0.039015 2 N s 4 -0.038495 1 La s
Vector 4 Occ=1.000000D+00 E=-1.018738D+00
MO Center= -3.3D-02, 5.3D-03, -2.3D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.471835 1 La py 8 0.323406 1 La py
12 -0.186239 1 La pz 14 0.169442 1 La py
9 -0.127653 1 La pz 15 -0.066883 1 La pz
Vector 5 Occ=1.000000D+00 E=-1.013385D+00
MO Center= -3.5D-02, 5.3D-03, -5.7D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.470845 1 La pz 9 0.322955 1 La pz
11 0.185848 1 La py 15 0.170872 1 La pz
8 0.127474 1 La py 14 0.067443 1 La py
Vector 6 Occ=1.000000D+00 E=-7.113945D-01
MO Center= 1.6D+00, 1.0D-03, 8.6D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.559659 2 N s 56 0.322359 2 N s
10 -0.226711 1 La px 3 -0.199254 1 La s
48 -0.182384 2 N s 2 0.158366 1 La s
7 -0.144887 1 La px 47 -0.120698 2 N s
19 0.114036 1 La dxx 13 -0.105236 1 La px
Vector 7 Occ=1.000000D+00 E=-3.774977D-01
MO Center= 1.4D+00, 1.6D-03, 2.0D-05, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.452843 1 La dxz 27 0.347013 1 La dxz
55 0.312175 2 N pz 59 0.291497 2 N pz
51 0.212557 2 N pz 20 0.178740 1 La dxy
26 0.136968 1 La dxy 54 0.123218 2 N py
58 0.115056 2 N py 39 0.090556 1 La fxxz
Vector 8 Occ=1.000000D+00 E=-3.636047D-01
MO Center= 1.4D+00, 1.9D-03, -9.6D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -0.352959 2 N px 19 0.343894 1 La dxx
25 0.266256 1 La dxx 57 -0.255427 2 N px
49 -0.241489 2 N px 56 -0.229176 2 N s
22 -0.190373 1 La dyy 24 -0.169437 1 La dzz
60 -0.154822 2 N s 3 -0.142577 1 La s
Vector 9 Occ=0.000000D+00 E=-3.597515D-01
MO Center= 1.3D+00, 1.6D-03, 1.1D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.505478 1 La dxy 26 0.385968 1 La dxy
54 0.290546 2 N py 58 0.274592 2 N py
21 -0.199520 1 La dxz 50 0.196728 2 N py
27 -0.152347 1 La dxz 55 -0.114681 2 N pz
59 -0.108384 2 N pz 32 0.090669 1 La dxy
Vector 10 Occ=0.000000D+00 E=-2.867063D-01
MO Center= -6.1D-02, 5.4D-03, 1.6D-06, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.618030 1 La dyz 29 0.524429 1 La dyz
22 -0.347243 1 La dyy 28 -0.332334 1 La dyy
24 0.316767 1 La dzz 30 0.231105 1 La dzz
5 -0.216363 1 La s 3 0.171740 1 La s
35 0.171346 1 La dyz 2 -0.133446 1 La s
Vector 11 Occ=0.000000D+00 E=-2.864981D-01
MO Center= -4.8D-02, 5.3D-03, 1.6D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.690047 1 La dyz 29 0.582990 1 La dyz
22 0.321211 1 La dyy 24 -0.321288 1 La dzz
28 0.271280 1 La dyy 30 -0.271535 1 La dzz
35 0.193874 1 La dyz 34 0.090219 1 La dyy
36 -0.090300 1 La dzz 41 -0.056181 1 La fxyz
Vector 12 Occ=0.000000D+00 E=-2.807878D-01
MO Center= -3.3D-01, 6.0D-03, -3.8D-06, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.820184 1 La s 3 -0.584572 1 La s
2 0.443810 1 La s 13 -0.236370 1 La px
30 0.234801 1 La dzz 1 -0.194794 1 La s
60 -0.194068 2 N s 4 -0.184870 1 La s
23 0.174725 1 La dyz 24 0.154530 1 La dzz
Vector 13 Occ=0.000000D+00 E=-2.214748D-01
MO Center= -2.4D-01, 5.9D-03, 1.0D-05, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.629683 1 La dxz 27 0.597744 1 La dxz
15 -0.534063 1 La pz 33 0.435175 1 La dxz
12 0.388862 1 La pz 18 -0.254803 1 La pz
20 0.248540 1 La dxy 26 0.235933 1 La dxy
59 -0.225135 2 N pz 14 -0.210799 1 La py
Vector 14 Occ=0.000000D+00 E=-2.152596D-01
MO Center= -2.0D-01, 5.9D-03, -8.0D-05, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.610913 1 La py 20 -0.583609 1 La dxy
26 -0.552330 1 La dxy 11 -0.434549 1 La py
32 -0.409496 1 La dxy 17 0.303282 1 La py
15 -0.241135 1 La pz 21 0.230358 1 La dxz
58 0.229077 2 N py 43 -0.219427 1 La fyyy
Vector 15 Occ=0.000000D+00 E=-1.839559D-01
MO Center= -9.6D-01, 7.8D-03, -2.8D-06, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.637160 1 La s 60 -0.507259 2 N s
31 0.414655 1 La dxx 16 -0.374368 1 La px
10 0.370982 1 La px 57 0.236417 2 N px
61 0.234790 2 N px 6 0.204719 1 La s
30 -0.201529 1 La dzz 36 -0.197913 1 La dzz
Vector 16 Occ=0.000000D+00 E=-1.522953D-01
MO Center= 3.4D-01, 4.3D-03, -5.3D-06, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.882704 1 La pz 15 0.763436 1 La pz
12 -0.481610 1 La pz 39 -0.431508 1 La fxxz
21 0.408823 1 La dxz 27 0.364564 1 La dxz
17 0.348433 1 La py 14 0.301350 1 La py
33 0.259492 1 La dxz 63 -0.237307 2 N pz
Vector 17 Occ=0.000000D+00 E=-1.494074D-01
MO Center= 4.1D-01, 4.2D-03, -5.2D-06, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.876578 1 La py 14 0.790623 1 La py
11 -0.481126 1 La py 38 -0.473637 1 La fxxy
20 0.434146 1 La dxy 26 0.386465 1 La dxy
18 -0.346014 1 La pz 32 0.321252 1 La dxy
15 -0.312088 1 La pz 62 -0.292028 2 N py
Vector 18 Occ=0.000000D+00 E=-9.554610D-02
MO Center= 1.8D+00, 5.3D-04, -2.9D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.223594 1 La s 16 1.370088 1 La px
60 -1.317644 2 N s 5 1.228115 1 La s
13 0.782053 1 La px 4 -0.741473 1 La s
34 -0.660420 1 La dyy 36 -0.650892 1 La dzz
30 -0.525368 1 La dzz 28 -0.517064 1 La dyy
Vector 19 Occ=0.000000D+00 E=-7.389587D-02
MO Center= -1.5D+00, 9.0D-03, 1.1D-08, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.474357 1 La s 60 2.667162 2 N s
31 -2.216656 1 La dxx 16 -1.740462 1 La px
4 -1.153639 1 La s 34 -0.898847 1 La dyy
36 -0.893764 1 La dzz 5 -0.869443 1 La s
25 -0.846799 1 La dxx 13 -0.775705 1 La px
Vector 20 Occ=0.000000D+00 E=-3.484835D-02
MO Center= -8.7D-02, 5.8D-03, 2.7D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.148049 1 La dxz 32 0.847825 1 La dxy
27 -0.769288 1 La dxz 21 -0.457235 1 La dxz
26 -0.303635 1 La dxy 63 -0.187766 2 N pz
18 0.179734 1 La pz 20 -0.180470 1 La dxy
39 -0.104845 1 La fxxz 15 0.088556 1 La pz
Vector 21 Occ=0.000000D+00 E=-3.268414D-02
MO Center= -2.8D-02, 5.0D-03, 1.4D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.507014 1 La dyz 34 0.705044 1 La dyy
36 -0.705013 1 La dzz 29 -0.588684 1 La dyz
23 -0.396886 1 La dyz 28 -0.275412 1 La dyy
30 0.275406 1 La dzz 22 -0.185671 1 La dyy
24 0.185667 1 La dzz
Vector 22 Occ=0.000000D+00 E=-3.201397D-02
MO Center= -2.9D-02, 5.9D-03, -3.5D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.408915 1 La dyz 36 0.755897 1 La dzz
34 -0.749890 1 La dyy 29 -0.549450 1 La dyz
23 -0.370882 1 La dyz 28 0.317575 1 La dyy
30 -0.269662 1 La dzz 22 0.204032 1 La dyy
24 -0.192336 1 La dzz 5 -0.119460 1 La s
Vector 23 Occ=0.000000D+00 E=-3.087038D-02
MO Center= -1.2D-01, 4.9D-03, 2.2D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.165525 1 La dxy 33 -0.854742 1 La dxz
26 -0.758138 1 La dxy 20 -0.458181 1 La dxy
27 0.299240 1 La dxz 62 -0.207297 2 N py
17 0.185301 1 La py 21 0.180845 1 La dxz
38 -0.119167 1 La fxxy 14 0.112547 1 La py
Vector 24 Occ=0.000000D+00 E=-2.679945D-03
MO Center= -8.0D-01, 7.4D-03, -3.7D-05, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.545878 1 La s 60 1.402181 2 N s
36 -1.393615 1 La dzz 34 -1.338567 1 La dyy
56 -1.133021 2 N s 4 -1.085444 1 La s
25 -1.025373 1 La dxx 61 -0.949503 2 N px
13 0.869608 1 La px 10 -0.574645 1 La px
Vector 25 Occ=0.000000D+00 E= 1.473154D-02
MO Center= 2.2D+00, -5.8D-04, -2.5D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.791544 1 La s 4 -3.841729 1 La s
6 3.488115 1 La s 60 -2.635976 2 N s
34 -2.611059 1 La dyy 36 -2.599266 1 La dzz
25 -2.202596 1 La dxx 31 -2.191258 1 La dxx
61 1.977997 2 N px 28 -1.682504 1 La dyy
Vector 26 Occ=0.000000D+00 E= 5.464157D-02
MO Center= 1.2D+00, 2.7D-03, -9.5D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.704633 1 La s 6 5.754156 1 La s
4 -4.905227 1 La s 34 -3.583402 1 La dyy
36 -3.576304 1 La dzz 31 -2.737392 1 La dxx
28 -2.432231 1 La dyy 30 -2.434285 1 La dzz
60 -2.356606 2 N s 25 -2.125281 1 La dxx
Vector 27 Occ=0.000000D+00 E= 5.568128D-02
MO Center= 1.7D+00, 1.0D-03, 6.0D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 -2.383904 2 N pz 33 2.211346 1 La dxz
18 1.480633 1 La pz 15 -0.943722 1 La pz
62 -0.940907 2 N py 32 0.872796 1 La dxy
17 0.584379 1 La py 59 0.512808 2 N pz
12 0.461984 1 La pz 14 -0.372391 1 La py
Vector 28 Occ=0.000000D+00 E= 5.977523D-02
MO Center= 1.5D+00, 2.2D-04, 3.8D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -2.301504 2 N py 32 2.106437 1 La dxy
14 -1.733717 1 La py 17 1.544228 1 La py
63 0.908367 2 N pz 33 -0.831378 1 La dxz
11 0.808537 1 La py 15 0.684429 1 La pz
18 -0.609506 1 La pz 43 0.571106 1 La fyyy
Vector 29 Occ=0.000000D+00 E= 7.050959D-02
MO Center= 3.0D-01, 4.7D-03, -9.8D-05, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.550214 1 La py 11 -2.861646 1 La py
15 -2.588747 1 La pz 38 -2.311975 1 La fxxy
45 -2.089635 1 La fyzz 43 -2.078562 1 La fyyy
12 1.130970 1 La pz 39 0.913717 1 La fxxz
32 0.884183 1 La dxy 62 -0.868719 2 N py
Vector 30 Occ=0.000000D+00 E= 7.160345D-02
MO Center= 1.2D-01, 5.0D-03, 1.3D-04, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.754765 1 La pz 12 -2.957655 1 La pz
14 2.669414 1 La py 39 -2.352152 1 La fxxz
46 -2.161394 1 La fzzz 44 -2.150604 1 La fyyz
11 -1.168833 1 La py 38 -0.929557 1 La fxxy
45 -0.870223 1 La fyzz 43 -0.847379 1 La fyyy
Vector 31 Occ=0.000000D+00 E= 7.488878D-02
MO Center= 1.5D-01, 4.5D-03, 2.8D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.996261 2 N s 31 -5.056810 1 La dxx
5 3.815810 1 La s 4 -3.760051 1 La s
16 -3.533781 1 La px 56 -3.217081 2 N s
6 2.923174 1 La s 34 -2.103897 1 La dyy
36 -2.094312 1 La dzz 28 -1.878936 1 La dyy
Vector 32 Occ=0.000000D+00 E= 2.415573D-01
MO Center= -2.8D-02, 5.3D-03, -7.1D-07, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.164223 1 La fyyz 45 0.957330 1 La fyzz
46 -0.690380 1 La fzzz 43 -0.398322 1 La fyyy
14 0.112123 1 La py 11 -0.046257 1 La py
15 -0.043914 1 La pz 38 0.040367 1 La fxxy
32 0.031866 1 La dxy
Vector 33 Occ=0.000000D+00 E= 2.415883D-01
MO Center= -2.8D-02, 5.3D-03, 4.0D-07, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.118548 1 La fyzz 44 -1.073189 1 La fyyz
43 -0.736050 1 La fyyy 46 0.282472 1 La fzzz
15 0.103528 1 La pz 39 0.044638 1 La fxxz
12 -0.042750 1 La pz 14 0.041102 1 La py
33 0.031463 1 La dxz
Vector 34 Occ=0.000000D+00 E= 2.466133D-01
MO Center= 4.2D-02, 5.1D-03, 5.1D-06, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.768145 1 La fxyz 40 1.291329 1 La fxyy
42 -1.292503 1 La fxzz 74 0.117260 2 N dyz
73 0.054708 2 N dyy 75 -0.054749 2 N dzz
23 0.036574 1 La dyz
Vector 35 Occ=0.000000D+00 E= 2.469918D-01
MO Center= 8.9D-02, 5.0D-03, -3.7D-06, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.623479 1 La s 13 3.232712 1 La px
41 2.499213 1 La fxyz 40 -2.206885 1 La fxyy
60 -1.961969 2 N s 10 -1.281910 1 La px
37 -1.079114 1 La fxxx 4 -1.059762 1 La s
61 0.739681 2 N px 30 -0.554359 1 La dzz
Vector 36 Occ=0.000000D+00 E= 2.508097D-01
MO Center= 6.9D-01, 3.4D-03, 5.1D-06, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 12.710011 1 La s 13 12.287361 1 La px
60 -7.135417 2 N s 10 -4.869362 1 La px
37 -4.140433 1 La fxxx 42 -3.630910 1 La fxzz
4 -3.565890 1 La s 40 -2.923912 1 La fxyy
61 2.711162 2 N px 28 -1.827638 1 La dyy
Vector 37 Occ=0.000000D+00 E= 3.018837D-01
MO Center= 3.0D-03, 5.2D-03, -1.4D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.087938 1 La s 4 -16.088582 1 La s
25 -9.191047 1 La dxx 28 -8.438063 1 La dyy
30 -8.434974 1 La dzz 34 -6.769116 1 La dyy
36 -6.771654 1 La dzz 31 -6.654796 1 La dxx
6 5.976331 1 La s 3 2.665965 1 La s
Vector 38 Occ=0.000000D+00 E= 3.186918D-01
MO Center= 4.2D-02, 5.1D-03, 4.6D-08, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.108216 1 La fxxz 38 0.831997 1 La fxxy
33 0.814872 1 La dxz 46 -0.775098 1 La fzzz
44 -0.727471 1 La fyyz 15 0.643658 1 La pz
27 -0.462824 1 La dxz 21 0.422924 1 La dxz
45 -0.376653 1 La fyzz 63 -0.350265 2 N pz
Vector 39 Occ=0.000000D+00 E= 3.222827D-01
MO Center= 3.0D-02, 5.1D-03, 6.3D-06, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.026322 1 La fxxy 45 -0.875817 1 La fyzz
14 0.840809 1 La py 32 0.825619 1 La dxy
43 -0.828151 1 La fyyy 39 -0.799707 1 La fxxz
26 -0.499098 1 La dxy 20 0.461613 1 La dxy
11 -0.357092 1 La py 46 0.356584 1 La fzzz
Vector 40 Occ=0.000000D+00 E= 4.213164D-01
MO Center= -3.6D-01, 6.2D-03, -5.3D-06, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.415597 1 La s 31 -2.377932 1 La dxx
28 -2.352744 1 La dyy 30 -1.713399 1 La dzz
4 -1.602026 1 La s 56 -1.558513 2 N s
25 1.327887 1 La dxx 60 1.210574 2 N s
19 -1.148983 1 La dxx 57 0.783637 2 N px
Vector 41 Occ=0.000000D+00 E= 4.307481D-01
MO Center= -1.9D-02, 5.3D-03, -4.3D-06, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.267978 1 La dyz 23 -1.650693 1 La dyz
35 -1.076167 1 La dyz 28 1.055737 1 La dyy
30 -1.050418 1 La dzz 22 -0.767137 1 La dyy
24 0.765784 1 La dzz 34 -0.499024 1 La dyy
36 0.500357 1 La dzz 74 0.040847 2 N dyz
Vector 42 Occ=0.000000D+00 E= 4.317731D-01
MO Center= -5.0D-02, 5.3D-03, -1.4D-06, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.019552 1 La dyz 30 1.699607 1 La dzz
23 -1.469806 1 La dyz 5 -1.303037 1 La s
35 -0.957669 1 La dyz 24 -0.947186 1 La dzz
31 0.722301 1 La dxx 34 0.667273 1 La dyy
22 0.636701 1 La dyy 56 0.531886 2 N s
Vector 43 Occ=0.000000D+00 E= 4.603953D-01
MO Center= 5.4D-02, 5.1D-03, -1.5D-06, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.021866 1 La dxz 21 -2.063776 1 La dxz
33 -1.483607 1 La dxz 26 1.192907 1 La dxy
20 -0.814692 1 La dxy 32 -0.585668 1 La dxy
39 0.487312 1 La fxxz 15 0.377077 1 La pz
46 -0.257093 1 La fzzz 44 -0.253144 1 La fyyz
Vector 44 Occ=0.000000D+00 E= 4.631903D-01
MO Center= 5.3D-02, 5.1D-03, 6.5D-07, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 3.045467 1 La dxy 20 -2.055868 1 La dxy
32 -1.503051 1 La dxy 27 -1.202243 1 La dxz
21 0.811586 1 La dxz 33 0.593350 1 La dxz
38 0.520848 1 La fxxy 14 0.435505 1 La py
45 -0.294809 1 La fyzz 43 -0.290584 1 La fyyy
Vector 45 Occ=0.000000D+00 E= 5.617971D-01
MO Center= 1.5D+00, 1.2D-03, -4.1D-06, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -7.625728 2 N s 56 7.306753 2 N s
13 5.619629 1 La px 52 -3.118851 2 N s
4 2.587480 1 La s 42 -2.485357 1 La fxzz
40 -2.465540 1 La fxyy 10 -2.288538 1 La px
16 2.194324 1 La px 31 1.958295 1 La dxx
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 La -0.054053 0.010000 0.000000 -0.000010 0.000042 -0.000010
2 N 3.783442 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 211.5 date: Sat Aug 15 02:27:46 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=La1N1 charge=1 mult=2
Caching 1-el integrals
Total DFT energy = -85.973336541631
One electron energy = -163.188483684202
Coulomb energy = 68.072428623126
Exchange-Corr. energy = -10.922381937029
Nuclear repulsion energy = 20.065100456474
Numeric. integr. density = 16.999998446751
Total iterative time = 5.7s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 2 Occ=1.000000D+00 E=-1.642538D+00
MO Center= -2.3D-02, -5.3D-03, 1.9D-06, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.048840 1 La s 3 -0.978513 1 La s
1 -0.482002 1 La s 4 -0.352632 1 La s
Vector 3 Occ=1.000000D+00 E=-1.036944D+00
MO Center= 2.8D-01, -4.5D-03, 3.5D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.469890 1 La px 7 0.306344 1 La px
52 0.199087 2 N s 56 0.102139 2 N s
13 0.072622 1 La px 48 -0.068357 2 N s
53 -0.062385 2 N px 40 0.049633 1 La fxyy
2 0.045605 1 La s 47 -0.045520 2 N s
Vector 4 Occ=1.000000D+00 E=-1.022783D+00
MO Center= -3.1D-02, -5.3D-03, -3.1D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.472921 1 La py 8 0.322733 1 La py
12 -0.186668 1 La pz 14 0.163926 1 La py
9 -0.127387 1 La pz 15 -0.064704 1 La pz
Vector 5 Occ=1.000000D+00 E=-1.013048D+00
MO Center= -3.4D-02, -5.3D-03, 8.4D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.470573 1 La pz 9 0.322992 1 La pz
11 0.185740 1 La py 15 0.171631 1 La pz
8 0.127488 1 La py 14 0.067744 1 La py
Vector 6 Occ=1.000000D+00 E=-7.532945D-01
MO Center= 1.5D+00, -1.1D-03, -1.7D-05, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.568370 2 N s 56 0.306325 2 N s
10 -0.255977 1 La px 3 -0.189760 1 La s
48 -0.182384 2 N s 7 -0.160904 1 La px
2 0.154402 1 La s 47 -0.120189 2 N s
19 0.101219 1 La dxx 13 -0.095135 1 La px
Vector 7 Occ=1.000000D+00 E=-4.321354D-01
MO Center= 1.6D+00, -8.9D-04, -4.1D-05, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.357359 2 N py 20 0.352256 1 La dxy
58 0.322939 2 N py 26 0.254149 1 La dxy
50 0.237833 2 N py 55 -0.141053 2 N pz
21 -0.139041 1 La dxz 59 -0.127467 2 N pz
27 -0.100317 1 La dxz 38 0.095981 1 La fxxy
Vector 8 Occ=1.000000D+00 E=-3.925958D-01
MO Center= 1.5D+00, -1.3D-03, 1.1D-05, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.411121 1 La dxz 55 0.329665 2 N pz
27 0.310386 1 La dxz 59 0.305548 2 N pz
51 0.223175 2 N pz 20 0.162271 1 La dxy
54 0.130122 2 N py 26 0.122511 1 La dxy
58 0.120602 2 N py 39 0.091874 1 La fxxz
Vector 9 Occ=1.000000D+00 E=-3.783290D-01
MO Center= 1.4D+00, -1.7D-03, 5.0D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.368292 2 N px 19 -0.323691 1 La dxx
57 0.270051 2 N px 25 -0.263430 1 La dxx
49 0.250939 2 N px 56 0.208840 2 N s
22 0.174160 1 La dyy 3 0.168289 1 La s
24 0.165613 1 La dzz 60 0.147896 2 N s
Vector 10 Occ=0.000000D+00 E=-2.896149D-01
MO Center= -8.5D-02, -5.4D-03, -5.4D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.568613 1 La dyz 29 0.485438 1 La dyz
5 -0.364603 1 La s 28 -0.344328 1 La dyy
22 -0.336592 1 La dyy 3 0.296271 1 La s
24 0.271877 1 La dzz 2 -0.222620 1 La s
30 0.175141 1 La dzz 35 0.159474 1 La dyz
Vector 11 Occ=0.000000D+00 E=-2.877739D-01
MO Center= -4.6D-02, -5.3D-03, -9.9D-06, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.688987 1 La dyz 29 0.582356 1 La dyz
22 0.321973 1 La dyy 24 -0.322000 1 La dzz
28 0.272124 1 La dyy 30 -0.272191 1 La dzz
35 0.192123 1 La dyz 34 0.089770 1 La dyy
36 -0.089792 1 La dzz 41 -0.052502 1 La fxyz
Vector 12 Occ=0.000000D+00 E=-2.807144D-01
MO Center= -2.7D-01, -6.0D-03, -2.7D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.750141 1 La s 3 -0.528037 1 La s
2 0.404712 1 La s 23 0.302184 1 La dyz
30 0.279340 1 La dzz 29 0.245889 1 La dyz
24 0.224270 1 La dzz 13 -0.198539 1 La px
4 -0.181574 1 La s 1 -0.177704 1 La s
Vector 13 Occ=0.000000D+00 E=-2.371507D-01
MO Center= -2.5D-01, -5.7D-03, -6.3D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.744380 1 La dxy 26 0.687801 1 La dxy
14 -0.410800 1 La py 32 0.401168 1 La dxy
11 0.301040 1 La py 21 -0.293817 1 La dxz
27 -0.271484 1 La dxz 58 -0.216712 2 N py
54 -0.181782 2 N py 15 0.162148 1 La pz
Vector 14 Occ=0.000000D+00 E=-2.242450D-01
MO Center= -2.6D-01, -5.9D-03, 4.0D-05, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.669989 1 La dxz 27 0.633001 1 La dxz
15 -0.493660 1 La pz 33 0.433416 1 La dxz
12 0.360490 1 La pz 20 0.264448 1 La dxy
26 0.249849 1 La dxy 18 -0.221514 1 La pz
59 -0.221043 2 N pz 14 -0.194850 1 La py
Vector 15 Occ=0.000000D+00 E=-1.871209D-01
MO Center= -1.0D+00, -7.9D-03, 1.7D-05, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.678124 1 La s 60 -0.516694 2 N s
10 0.399759 1 La px 31 0.394366 1 La dxx
16 -0.375355 1 La px 61 0.237307 2 N px
57 0.229617 2 N px 30 -0.207818 1 La dzz
28 -0.198882 1 La dyy 6 0.190612 1 La s
Vector 16 Occ=0.000000D+00 E=-1.631247D-01
MO Center= 2.2D-01, -4.7D-03, 1.4D-05, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.931808 1 La py 17 0.863600 1 La py
11 -0.581704 1 La py 38 -0.431591 1 La fxxy
15 -0.367798 1 La pz 18 -0.340870 1 La pz
20 0.329060 1 La dxy 26 0.285261 1 La dxy
45 -0.264458 1 La fyzz 43 -0.259037 1 La fyyy
Vector 17 Occ=0.000000D+00 E=-1.538452D-01
MO Center= 3.0D-01, -4.4D-03, -1.1D-05, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.878396 1 La pz 15 0.805084 1 La pz
12 -0.509238 1 La pz 39 -0.423686 1 La fxxz
21 0.385853 1 La dxz 17 0.346709 1 La py
27 0.340668 1 La dxz 14 0.317766 1 La py
33 0.231895 1 La dxz 46 -0.215612 1 La fzzz
Vector 18 Occ=0.000000D+00 E=-1.010401D-01
MO Center= 1.8D+00, -3.6D-04, -7.4D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.818276 1 La s 16 1.431363 1 La px
60 -1.317302 2 N s 5 1.104286 1 La s
13 0.777689 1 La px 4 -0.601563 1 La s
36 -0.562253 1 La dzz 34 -0.526955 1 La dyy
28 -0.451570 1 La dyy 30 -0.438716 1 La dzz
Vector 19 Occ=0.000000D+00 E=-7.466067D-02
MO Center= -1.5D+00, -9.1D-03, -5.9D-06, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.715691 1 La s 60 2.341202 2 N s
31 -2.177943 1 La dxx 16 -1.517578 1 La px
4 -1.258146 1 La s 36 -0.986698 1 La dzz
34 -0.976880 1 La dyy 25 -0.882072 1 La dxx
28 -0.720861 1 La dyy 30 -0.716329 1 La dzz
Vector 20 Occ=0.000000D+00 E=-3.925421D-02
MO Center= -3.7D-03, -5.4D-03, 1.0D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.044443 1 La dxy 33 -0.806966 1 La dxz
26 -0.736897 1 La dxy 20 -0.456098 1 La dxy
27 0.290861 1 La dxz 21 0.180027 1 La dxz
17 0.123555 1 La py 62 -0.089327 2 N py
38 -0.080106 1 La fxxy 58 -0.059258 2 N py
Vector 21 Occ=0.000000D+00 E=-3.480601D-02
MO Center= -5.3D-02, -5.0D-03, 1.6D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.108663 1 La dxz 32 0.832297 1 La dxy
27 -0.765411 1 La dxz 21 -0.457663 1 La dxz
26 -0.302111 1 La dxy 20 -0.180641 1 La dxy
18 0.157747 1 La pz 63 -0.148231 2 N pz
39 -0.089093 1 La fxxz 17 0.062263 1 La py
Vector 22 Occ=0.000000D+00 E=-3.298089D-02
MO Center= -2.8D-02, -5.6D-03, 9.6D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.517048 1 La dyz 34 0.697748 1 La dyy
36 -0.699382 1 La dzz 29 -0.590320 1 La dyz
23 -0.400967 1 La dyz 28 -0.272145 1 La dyy
30 0.271522 1 La dzz 22 -0.184593 1 La dyy
24 0.184666 1 La dzz
Vector 23 Occ=0.000000D+00 E=-3.294893D-02
MO Center= -2.5D-02, -5.4D-03, -1.1D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.395842 1 La dyz 34 -0.866519 1 La dyy
36 0.649198 1 La dzz 29 -0.543070 1 La dyz
23 -0.368693 1 La dyz 30 -0.336447 1 La dzz
28 0.253274 1 La dyy 22 0.204980 1 La dyy
24 -0.195362 1 La dzz 5 0.193126 1 La s
Vector 24 Occ=0.000000D+00 E=-4.185287D-03
MO Center= -8.4D-01, -7.2D-03, -4.7D-05, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.811253 2 N s 6 1.263483 1 La s
56 -1.211445 2 N s 36 -1.204333 1 La dzz
34 -1.165707 1 La dyy 61 -1.051245 2 N px
25 -0.897473 1 La dxx 4 -0.892631 1 La s
13 0.816916 1 La px 16 -0.605793 1 La px
Vector 25 Occ=0.000000D+00 E= 1.190587D-02
MO Center= 2.3D+00, 9.8D-04, -6.2D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.348741 1 La s 4 -3.589988 1 La s
6 3.293387 1 La s 60 -2.800219 2 N s
36 -2.514567 1 La dzz 34 -2.478450 1 La dyy
25 -2.135640 1 La dxx 61 1.963413 2 N px
31 -1.870414 1 La dxx 28 -1.550425 1 La dyy
Vector 26 Occ=0.000000D+00 E= 4.599334D-02
MO Center= 1.7D+00, 1.1D-03, -7.9D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -2.394924 2 N py 32 2.313563 1 La dxy
17 1.463616 1 La py 63 0.945301 2 N pz
33 -0.913188 1 La dxz 14 -0.605211 1 La py
18 -0.577700 1 La pz 58 0.458036 2 N py
11 0.314770 1 La py 26 -0.287314 1 La dxy
Vector 27 Occ=0.000000D+00 E= 5.241971D-02
MO Center= 1.2D+00, -3.8D-03, 1.6D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.690454 1 La s 6 5.688897 1 La s
4 -4.772376 1 La s 34 -3.539568 1 La dyy
36 -3.548720 1 La dzz 60 -2.846474 2 N s
31 -2.470815 1 La dxx 28 -2.356722 1 La dyy
30 -2.353491 1 La dzz 25 -2.106548 1 La dxx
Vector 28 Occ=0.000000D+00 E= 5.359883D-02
MO Center= 1.7D+00, -1.1D-03, -7.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 -2.402712 2 N pz 33 2.266140 1 La dxz
18 1.460437 1 La pz 62 -0.948370 2 N py
32 0.894456 1 La dxy 15 -0.671576 1 La pz
17 0.576445 1 La py 59 0.494453 2 N pz
12 0.342617 1 La pz 27 -0.289037 1 La dxz
Vector 29 Occ=0.000000D+00 E= 6.714753D-02
MO Center= 3.0D-02, -5.5D-03, 1.4D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.752521 1 La py 11 -2.959424 1 La py
15 -2.665370 1 La pz 38 -2.337665 1 La fxxy
45 -2.167291 1 La fyzz 43 -2.152200 1 La fyyy
12 1.168150 1 La pz 39 0.922729 1 La fxxz
46 0.858943 1 La fzzz 44 0.827214 1 La fyyz
Vector 30 Occ=0.000000D+00 E= 7.031367D-02
MO Center= 1.4D-02, -4.9D-03, -4.6D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.676918 2 N s 31 -5.290950 1 La dxx
5 4.672788 1 La s 4 -4.124567 1 La s
16 -3.428817 1 La px 6 3.333095 1 La s
56 -2.974791 2 N s 34 -2.351271 1 La dyy
36 -2.348085 1 La dzz 28 -2.059088 1 La dyy
Vector 31 Occ=0.000000D+00 E= 7.226764D-02
MO Center= 5.9D-02, -5.1D-03, -4.1D-05, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.786459 1 La pz 12 -2.973392 1 La pz
14 2.678736 1 La py 39 -2.354266 1 La fxxz
46 -2.174848 1 La fzzz 44 -2.158798 1 La fyyz
11 -1.173651 1 La py 38 -0.929269 1 La fxxy
45 -0.882308 1 La fyzz 43 -0.848386 1 La fyyy
Vector 32 Occ=0.000000D+00 E= 2.373409D-01
MO Center= 1.4D-01, -4.8D-03, 8.5D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 4.112989 1 La px 5 3.059461 1 La s
60 -2.562931 2 N s 41 -2.436787 1 La fxyz
42 -2.385454 1 La fxzz 10 -1.629964 1 La px
37 -1.375174 1 La fxxx 61 0.965391 2 N px
16 0.612493 1 La px 4 -0.571904 1 La s
Vector 33 Occ=0.000000D+00 E= 2.380846D-01
MO Center= 5.6D-02, -5.1D-03, 4.3D-06, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.753555 1 La fxyz 40 1.287848 1 La fxyy
42 -1.288637 1 La fxzz 74 0.135094 2 N dyz
73 0.063192 2 N dyy 75 -0.063213 2 N dzz
Vector 34 Occ=0.000000D+00 E= 2.413201D-01
MO Center= -2.9D-02, -5.3D-03, -4.8D-06, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.161448 1 La fyzz 44 -0.974071 1 La fyyz
43 -0.751486 1 La fyyy 46 0.255673 1 La fzzz
15 0.130358 1 La pz 14 0.058239 1 La py
12 -0.052814 1 La pz 39 -0.034930 1 La fxxz
Vector 35 Occ=0.000000D+00 E= 2.413208D-01
MO Center= -2.9D-02, -5.3D-03, -7.7D-06, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.207662 1 La fyyz 45 0.870376 1 La fyzz
46 -0.705242 1 La fzzz 43 -0.359350 1 La fyyy
14 0.126139 1 La py 15 -0.056150 1 La pz
11 -0.051014 1 La py 38 -0.026538 1 La fxxy
Vector 36 Occ=0.000000D+00 E= 2.473259D-01
MO Center= 7.0D-01, -3.4D-03, 3.1D-06, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 12.177275 1 La px 5 11.279273 1 La s
60 -6.969807 2 N s 10 -4.822034 1 La px
37 -4.086892 1 La fxxx 40 -3.701943 1 La fxyy
4 -2.947815 1 La s 42 -2.811542 1 La fxzz
61 2.664257 2 N px 16 1.625789 1 La px
Vector 37 Occ=0.000000D+00 E= 2.999117D-01
MO Center= -4.2D-02, -5.4D-03, 2.2D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.709203 1 La s 4 -16.283644 1 La s
25 -9.257421 1 La dxx 28 -8.525546 1 La dyy
30 -8.531894 1 La dzz 34 -6.848239 1 La dyy
36 -6.840143 1 La dzz 31 -6.685161 1 La dxx
6 6.028772 1 La s 3 2.708506 1 La s
Vector 38 Occ=0.000000D+00 E= 3.037047D-01
MO Center= 5.4D-02, -5.0D-03, -3.1D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.140766 1 La fxxy 39 -0.845007 1 La fxxz
32 0.813632 1 La dxy 45 -0.737340 1 La fyzz
43 -0.723861 1 La fyyy 14 0.556004 1 La py
26 -0.391995 1 La dxy 62 -0.393230 2 N py
20 0.321438 1 La dxy 33 -0.321156 1 La dxz
Vector 39 Occ=0.000000D+00 E= 3.175629D-01
MO Center= 4.7D-02, -5.1D-03, 9.5D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.125062 1 La fxxz 38 0.838774 1 La fxxy
33 0.809680 1 La dxz 46 -0.750793 1 La fzzz
44 -0.741107 1 La fyyz 15 0.604014 1 La pz
27 -0.436308 1 La dxz 21 0.389334 1 La dxz
63 -0.363549 2 N pz 32 0.319588 1 La dxy
Vector 40 Occ=0.000000D+00 E= 4.198857D-01
MO Center= -3.8D-01, -6.2D-03, -1.4D-06, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.304857 1 La s 31 -2.386210 1 La dxx
28 -2.159250 1 La dyy 30 -1.879582 1 La dzz
4 -1.572328 1 La s 56 -1.422488 2 N s
25 1.407776 1 La dxx 19 -1.180120 1 La dxx
60 1.157221 2 N s 57 0.780611 2 N px
Vector 41 Occ=0.000000D+00 E= 4.296140D-01
MO Center= -2.1D-02, -5.3D-03, 3.1D-06, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.287370 1 La dyz 23 -1.665164 1 La dyz
35 -1.087702 1 La dyz 28 1.043237 1 La dyy
30 -1.037987 1 La dzz 22 -0.758526 1 La dyy
24 0.756574 1 La dzz 34 -0.494752 1 La dyy
36 0.494915 1 La dzz 74 0.051611 2 N dyz
Vector 42 Occ=0.000000D+00 E= 4.298531D-01
MO Center= -2.6D-02, -5.3D-03, 4.7D-06, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.064564 1 La dyz 23 -1.503056 1 La dyz
30 1.317301 1 La dzz 35 -0.981783 1 La dyz
28 -0.952759 1 La dyy 24 -0.894968 1 La dzz
22 0.757701 1 La dyy 34 0.543738 1 La dyy
36 -0.535760 1 La dzz 5 -0.295218 1 La s
Vector 43 Occ=0.000000D+00 E= 4.490364D-01
MO Center= 5.2D-02, -5.1D-03, -2.5D-06, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.984487 1 La dxy 20 -2.067703 1 La dxy
32 -1.470940 1 La dxy 27 -1.178016 1 La dxz
21 0.816149 1 La dxz 33 0.580599 1 La dxz
38 0.378583 1 La fxxy 14 0.298566 1 La py
43 -0.206659 1 La fyyy 45 -0.203736 1 La fyzz
Vector 44 Occ=0.000000D+00 E= 4.590992D-01
MO Center= 5.5D-02, -5.1D-03, -5.4D-06, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.007289 1 La dxz 21 -2.067168 1 La dxz
33 -1.476310 1 La dxz 26 1.186991 1 La dxy
20 -0.815921 1 La dxy 32 -0.582706 1 La dxy
39 0.448058 1 La fxxz 15 0.354615 1 La pz
44 -0.243013 1 La fyyz 46 -0.239504 1 La fzzz
Vector 45 Occ=0.000000D+00 E= 5.448893D-01
MO Center= 1.5D+00, -1.1D-03, -7.0D-05, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 8.127470 2 N s 60 -7.883597 2 N s
13 4.880170 1 La px 52 -3.309266 2 N s
4 2.397234 1 La s 16 2.278852 1 La px
40 -2.224919 1 La fxyy 42 -2.198889 1 La fxzz
31 2.086472 1 La dxx 10 -2.049599 1 La px
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 2 Occ=1.000000D+00 E=-1.640880D+00
MO Center= -2.4D-02, -5.3D-03, 6.0D-07, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.050103 1 La s 3 -0.982987 1 La s
1 -0.482507 1 La s 4 -0.346934 1 La s
Vector 3 Occ=1.000000D+00 E=-1.027434D+00
MO Center= 2.1D-01, -4.7D-03, -3.0D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.481733 1 La px 7 0.315368 1 La px
52 0.169266 2 N s 13 0.085989 1 La px
56 0.080582 2 N s 53 -0.059455 2 N px
48 -0.058373 2 N s 42 0.040206 1 La fxzz
47 -0.039015 2 N s 4 -0.038495 1 La s
Vector 4 Occ=1.000000D+00 E=-1.018738D+00
MO Center= -3.3D-02, -5.3D-03, 2.3D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.471835 1 La py 8 0.323406 1 La py
12 -0.186239 1 La pz 14 0.169442 1 La py
9 -0.127653 1 La pz 15 -0.066883 1 La pz
Vector 5 Occ=1.000000D+00 E=-1.013385D+00
MO Center= -3.5D-02, -5.3D-03, 5.7D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.470845 1 La pz 9 0.322955 1 La pz
11 0.185848 1 La py 15 0.170872 1 La pz
8 0.127474 1 La py 14 0.067443 1 La py
Vector 6 Occ=1.000000D+00 E=-7.113945D-01
MO Center= 1.6D+00, -1.0D-03, -8.6D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.559659 2 N s 56 0.322359 2 N s
10 -0.226711 1 La px 3 -0.199254 1 La s
48 -0.182384 2 N s 2 0.158366 1 La s
7 -0.144887 1 La px 47 -0.120698 2 N s
19 0.114036 1 La dxx 13 -0.105236 1 La px
Vector 7 Occ=1.000000D+00 E=-3.774977D-01
MO Center= 1.4D+00, -1.6D-03, -2.0D-05, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.452843 1 La dxz 27 0.347013 1 La dxz
55 0.312175 2 N pz 59 0.291497 2 N pz
51 0.212557 2 N pz 20 0.178740 1 La dxy
26 0.136968 1 La dxy 54 0.123218 2 N py
58 0.115056 2 N py 39 0.090556 1 La fxxz
Vector 8 Occ=1.000000D+00 E=-3.636047D-01
MO Center= 1.4D+00, -1.9D-03, 9.6D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -0.352959 2 N px 19 0.343894 1 La dxx
25 0.266256 1 La dxx 57 -0.255427 2 N px
49 -0.241489 2 N px 56 -0.229176 2 N s
22 -0.190373 1 La dyy 24 -0.169437 1 La dzz
60 -0.154822 2 N s 3 -0.142577 1 La s
Vector 9 Occ=0.000000D+00 E=-3.597515D-01
MO Center= 1.3D+00, -1.6D-03, -1.1D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.505478 1 La dxy 26 0.385968 1 La dxy
54 0.290546 2 N py 58 0.274592 2 N py
21 -0.199520 1 La dxz 50 0.196728 2 N py
27 -0.152347 1 La dxz 55 -0.114681 2 N pz
59 -0.108384 2 N pz 32 0.090669 1 La dxy
Vector 10 Occ=0.000000D+00 E=-2.867063D-01
MO Center= -6.1D-02, -5.4D-03, -1.6D-06, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.618030 1 La dyz 29 0.524429 1 La dyz
22 -0.347243 1 La dyy 28 -0.332334 1 La dyy
24 0.316767 1 La dzz 30 0.231105 1 La dzz
5 -0.216363 1 La s 3 0.171740 1 La s
35 0.171346 1 La dyz 2 -0.133446 1 La s
Vector 11 Occ=0.000000D+00 E=-2.864981D-01
MO Center= -4.8D-02, -5.3D-03, -1.6D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.690047 1 La dyz 29 0.582990 1 La dyz
22 0.321211 1 La dyy 24 -0.321288 1 La dzz
28 0.271280 1 La dyy 30 -0.271535 1 La dzz
35 0.193874 1 La dyz 34 0.090219 1 La dyy
36 -0.090300 1 La dzz 41 -0.056181 1 La fxyz
Vector 12 Occ=0.000000D+00 E=-2.807878D-01
MO Center= -3.3D-01, -6.0D-03, 3.8D-06, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.820184 1 La s 3 -0.584572 1 La s
2 0.443810 1 La s 13 -0.236370 1 La px
30 0.234801 1 La dzz 1 -0.194794 1 La s
60 -0.194068 2 N s 4 -0.184870 1 La s
23 0.174725 1 La dyz 24 0.154530 1 La dzz
Vector 13 Occ=0.000000D+00 E=-2.214748D-01
MO Center= -2.4D-01, -5.9D-03, -1.0D-05, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.629683 1 La dxz 27 0.597744 1 La dxz
15 -0.534063 1 La pz 33 0.435175 1 La dxz
12 0.388862 1 La pz 18 -0.254803 1 La pz
20 0.248540 1 La dxy 26 0.235933 1 La dxy
59 -0.225135 2 N pz 14 -0.210799 1 La py
Vector 14 Occ=0.000000D+00 E=-2.152596D-01
MO Center= -2.0D-01, -5.9D-03, 8.0D-05, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.610913 1 La py 20 -0.583609 1 La dxy
26 -0.552330 1 La dxy 11 -0.434549 1 La py
32 -0.409496 1 La dxy 17 0.303282 1 La py
15 -0.241135 1 La pz 21 0.230358 1 La dxz
58 0.229077 2 N py 43 -0.219427 1 La fyyy
Vector 15 Occ=0.000000D+00 E=-1.839559D-01
MO Center= -9.6D-01, -7.8D-03, 2.8D-06, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.637160 1 La s 60 -0.507259 2 N s
31 0.414655 1 La dxx 16 -0.374368 1 La px
10 0.370982 1 La px 57 0.236417 2 N px
61 0.234790 2 N px 6 0.204719 1 La s
30 -0.201529 1 La dzz 36 -0.197913 1 La dzz
Vector 16 Occ=0.000000D+00 E=-1.522953D-01
MO Center= 3.4D-01, -4.3D-03, 5.3D-06, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.882704 1 La pz 15 0.763436 1 La pz
12 -0.481610 1 La pz 39 -0.431508 1 La fxxz
21 0.408823 1 La dxz 27 0.364564 1 La dxz
17 0.348433 1 La py 14 0.301350 1 La py
33 0.259492 1 La dxz 63 -0.237307 2 N pz
Vector 17 Occ=0.000000D+00 E=-1.494074D-01
MO Center= 4.1D-01, -4.2D-03, 5.2D-06, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.876578 1 La py 14 0.790623 1 La py
11 -0.481126 1 La py 38 -0.473637 1 La fxxy
20 0.434146 1 La dxy 26 0.386465 1 La dxy
18 -0.346014 1 La pz 32 0.321252 1 La dxy
15 -0.312088 1 La pz 62 -0.292028 2 N py
Vector 18 Occ=0.000000D+00 E=-9.554610D-02
MO Center= 1.8D+00, -5.3D-04, 2.9D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.223594 1 La s 16 1.370088 1 La px
60 -1.317644 2 N s 5 1.228115 1 La s
13 0.782053 1 La px 4 -0.741473 1 La s
34 -0.660420 1 La dyy 36 -0.650892 1 La dzz
30 -0.525368 1 La dzz 28 -0.517064 1 La dyy
Vector 19 Occ=0.000000D+00 E=-7.389587D-02
MO Center= -1.5D+00, -9.0D-03, -1.4D-08, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.474357 1 La s 60 2.667162 2 N s
31 -2.216656 1 La dxx 16 -1.740462 1 La px
4 -1.153639 1 La s 34 -0.898847 1 La dyy
36 -0.893764 1 La dzz 5 -0.869443 1 La s
25 -0.846799 1 La dxx 13 -0.775705 1 La px
Vector 20 Occ=0.000000D+00 E=-3.484835D-02
MO Center= -8.7D-02, -5.8D-03, -2.7D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.148049 1 La dxz 32 0.847825 1 La dxy
27 -0.769288 1 La dxz 21 -0.457235 1 La dxz
26 -0.303635 1 La dxy 63 -0.187766 2 N pz
18 0.179734 1 La pz 20 -0.180470 1 La dxy
39 -0.104845 1 La fxxz 15 0.088556 1 La pz
Vector 21 Occ=0.000000D+00 E=-3.268414D-02
MO Center= -2.8D-02, -5.0D-03, -1.4D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.507014 1 La dyz 34 0.705044 1 La dyy
36 -0.705013 1 La dzz 29 -0.588684 1 La dyz
23 -0.396886 1 La dyz 28 -0.275412 1 La dyy
30 0.275406 1 La dzz 22 -0.185671 1 La dyy
24 0.185667 1 La dzz
Vector 22 Occ=0.000000D+00 E=-3.201397D-02
MO Center= -2.9D-02, -5.9D-03, 3.5D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.408915 1 La dyz 36 0.755897 1 La dzz
34 -0.749890 1 La dyy 29 -0.549450 1 La dyz
23 -0.370882 1 La dyz 28 0.317575 1 La dyy
30 -0.269662 1 La dzz 22 0.204032 1 La dyy
24 -0.192336 1 La dzz 5 -0.119460 1 La s
Vector 23 Occ=0.000000D+00 E=-3.087038D-02
MO Center= -1.2D-01, -4.9D-03, -2.2D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.165525 1 La dxy 33 -0.854742 1 La dxz
26 -0.758138 1 La dxy 20 -0.458181 1 La dxy
27 0.299240 1 La dxz 62 -0.207297 2 N py
17 0.185301 1 La py 21 0.180845 1 La dxz
38 -0.119167 1 La fxxy 14 0.112547 1 La py
Vector 24 Occ=0.000000D+00 E=-2.679945D-03
MO Center= -8.0D-01, -7.4D-03, 3.7D-05, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.545878 1 La s 60 1.402181 2 N s
36 -1.393615 1 La dzz 34 -1.338567 1 La dyy
56 -1.133021 2 N s 4 -1.085444 1 La s
25 -1.025373 1 La dxx 61 -0.949503 2 N px
13 0.869608 1 La px 10 -0.574645 1 La px
Vector 25 Occ=0.000000D+00 E= 1.473154D-02
MO Center= 2.2D+00, 5.8D-04, 2.5D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.791544 1 La s 4 -3.841729 1 La s
6 3.488115 1 La s 60 -2.635976 2 N s
34 -2.611059 1 La dyy 36 -2.599266 1 La dzz
25 -2.202596 1 La dxx 31 -2.191258 1 La dxx
61 1.977997 2 N px 28 -1.682504 1 La dyy
Vector 26 Occ=0.000000D+00 E= 5.464157D-02
MO Center= 1.2D+00, -2.7D-03, 9.5D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.704633 1 La s 6 5.754156 1 La s
4 -4.905227 1 La s 34 -3.583402 1 La dyy
36 -3.576304 1 La dzz 31 -2.737392 1 La dxx
28 -2.432231 1 La dyy 30 -2.434285 1 La dzz
60 -2.356606 2 N s 25 -2.125281 1 La dxx
Vector 27 Occ=0.000000D+00 E= 5.568128D-02
MO Center= 1.7D+00, -1.0D-03, -6.0D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 -2.383904 2 N pz 33 2.211346 1 La dxz
18 1.480633 1 La pz 15 -0.943722 1 La pz
62 -0.940907 2 N py 32 0.872796 1 La dxy
17 0.584379 1 La py 59 0.512808 2 N pz
12 0.461984 1 La pz 14 -0.372391 1 La py
Vector 28 Occ=0.000000D+00 E= 5.977523D-02
MO Center= 1.5D+00, -2.2D-04, -3.8D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -2.301504 2 N py 32 2.106437 1 La dxy
14 -1.733717 1 La py 17 1.544228 1 La py
63 0.908367 2 N pz 33 -0.831378 1 La dxz
11 0.808537 1 La py 15 0.684429 1 La pz
18 -0.609506 1 La pz 43 0.571106 1 La fyyy
Vector 29 Occ=0.000000D+00 E= 7.050959D-02
MO Center= 3.0D-01, -4.7D-03, 9.8D-05, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.550214 1 La py 11 -2.861646 1 La py
15 -2.588747 1 La pz 38 -2.311975 1 La fxxy
45 -2.089635 1 La fyzz 43 -2.078562 1 La fyyy
12 1.130970 1 La pz 39 0.913717 1 La fxxz
32 0.884183 1 La dxy 62 -0.868719 2 N py
Vector 30 Occ=0.000000D+00 E= 7.160345D-02
MO Center= 1.2D-01, -5.0D-03, -1.3D-04, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.754765 1 La pz 12 -2.957655 1 La pz
14 2.669414 1 La py 39 -2.352152 1 La fxxz
46 -2.161394 1 La fzzz 44 -2.150604 1 La fyyz
11 -1.168833 1 La py 38 -0.929557 1 La fxxy
45 -0.870223 1 La fyzz 43 -0.847379 1 La fyyy
Vector 31 Occ=0.000000D+00 E= 7.488878D-02
MO Center= 1.5D-01, -4.5D-03, -2.8D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.996261 2 N s 31 -5.056810 1 La dxx
5 3.815810 1 La s 4 -3.760051 1 La s
16 -3.533781 1 La px 56 -3.217081 2 N s
6 2.923174 1 La s 34 -2.103897 1 La dyy
36 -2.094312 1 La dzz 28 -1.878936 1 La dyy
Vector 32 Occ=0.000000D+00 E= 2.415573D-01
MO Center= -2.8D-02, -5.3D-03, 7.1D-07, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.164223 1 La fyyz 45 0.957330 1 La fyzz
46 -0.690380 1 La fzzz 43 -0.398322 1 La fyyy
14 0.112123 1 La py 11 -0.046257 1 La py
15 -0.043914 1 La pz 38 0.040367 1 La fxxy
32 0.031866 1 La dxy
Vector 33 Occ=0.000000D+00 E= 2.415883D-01
MO Center= -2.8D-02, -5.3D-03, -4.0D-07, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.118548 1 La fyzz 44 -1.073189 1 La fyyz
43 -0.736050 1 La fyyy 46 0.282472 1 La fzzz
15 0.103528 1 La pz 39 0.044638 1 La fxxz
12 -0.042750 1 La pz 14 0.041102 1 La py
33 0.031463 1 La dxz
Vector 34 Occ=0.000000D+00 E= 2.466133D-01
MO Center= 4.2D-02, -5.1D-03, -5.1D-06, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.768145 1 La fxyz 40 1.291329 1 La fxyy
42 -1.292503 1 La fxzz 74 0.117260 2 N dyz
73 0.054708 2 N dyy 75 -0.054749 2 N dzz
23 0.036574 1 La dyz
Vector 35 Occ=0.000000D+00 E= 2.469918D-01
MO Center= 8.9D-02, -5.0D-03, 3.7D-06, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.623479 1 La s 13 3.232712 1 La px
41 2.499213 1 La fxyz 40 -2.206885 1 La fxyy
60 -1.961969 2 N s 10 -1.281910 1 La px
37 -1.079114 1 La fxxx 4 -1.059762 1 La s
61 0.739681 2 N px 30 -0.554359 1 La dzz
Vector 36 Occ=0.000000D+00 E= 2.508097D-01
MO Center= 6.9D-01, -3.4D-03, -5.1D-06, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 12.710011 1 La s 13 12.287361 1 La px
60 -7.135417 2 N s 10 -4.869362 1 La px
37 -4.140433 1 La fxxx 42 -3.630910 1 La fxzz
4 -3.565890 1 La s 40 -2.923912 1 La fxyy
61 2.711162 2 N px 28 -1.827638 1 La dyy
Vector 37 Occ=0.000000D+00 E= 3.018837D-01
MO Center= 3.0D-03, -5.2D-03, 1.4D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.087938 1 La s 4 -16.088582 1 La s
25 -9.191047 1 La dxx 28 -8.438063 1 La dyy
30 -8.434974 1 La dzz 34 -6.769116 1 La dyy
36 -6.771654 1 La dzz 31 -6.654796 1 La dxx
6 5.976331 1 La s 3 2.665965 1 La s
Vector 38 Occ=0.000000D+00 E= 3.186918D-01
MO Center= 4.2D-02, -5.1D-03, -4.6D-08, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.108216 1 La fxxz 38 0.831997 1 La fxxy
33 0.814872 1 La dxz 46 -0.775098 1 La fzzz
44 -0.727471 1 La fyyz 15 0.643658 1 La pz
27 -0.462824 1 La dxz 21 0.422924 1 La dxz
45 -0.376653 1 La fyzz 63 -0.350265 2 N pz
Vector 39 Occ=0.000000D+00 E= 3.222827D-01
MO Center= 3.0D-02, -5.1D-03, -6.3D-06, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.026322 1 La fxxy 45 -0.875817 1 La fyzz
14 0.840809 1 La py 32 0.825619 1 La dxy
43 -0.828151 1 La fyyy 39 -0.799707 1 La fxxz
26 -0.499098 1 La dxy 20 0.461613 1 La dxy
11 -0.357092 1 La py 46 0.356584 1 La fzzz
Vector 40 Occ=0.000000D+00 E= 4.213164D-01
MO Center= -3.6D-01, -6.2D-03, 5.3D-06, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.415597 1 La s 31 -2.377932 1 La dxx
28 -2.352744 1 La dyy 30 -1.713399 1 La dzz
4 -1.602026 1 La s 56 -1.558513 2 N s
25 1.327887 1 La dxx 60 1.210574 2 N s
19 -1.148983 1 La dxx 57 0.783637 2 N px
Vector 41 Occ=0.000000D+00 E= 4.307481D-01
MO Center= -1.9D-02, -5.3D-03, 4.3D-06, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.267978 1 La dyz 23 -1.650693 1 La dyz
35 -1.076167 1 La dyz 28 1.055737 1 La dyy
30 -1.050418 1 La dzz 22 -0.767137 1 La dyy
24 0.765784 1 La dzz 34 -0.499024 1 La dyy
36 0.500357 1 La dzz 74 0.040847 2 N dyz
Vector 42 Occ=0.000000D+00 E= 4.317731D-01
MO Center= -5.0D-02, -5.3D-03, 1.4D-06, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.019552 1 La dyz 30 1.699607 1 La dzz
23 -1.469806 1 La dyz 5 -1.303037 1 La s
35 -0.957669 1 La dyz 24 -0.947186 1 La dzz
31 0.722301 1 La dxx 34 0.667273 1 La dyy
22 0.636701 1 La dyy 56 0.531886 2 N s
Vector 43 Occ=0.000000D+00 E= 4.603953D-01
MO Center= 5.4D-02, -5.1D-03, 1.5D-06, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.021866 1 La dxz 21 -2.063776 1 La dxz
33 -1.483607 1 La dxz 26 1.192907 1 La dxy
20 -0.814692 1 La dxy 32 -0.585668 1 La dxy
39 0.487312 1 La fxxz 15 0.377077 1 La pz
46 -0.257093 1 La fzzz 44 -0.253144 1 La fyyz
Vector 44 Occ=0.000000D+00 E= 4.631903D-01
MO Center= 5.3D-02, -5.1D-03, -6.5D-07, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 3.045467 1 La dxy 20 -2.055868 1 La dxy
32 -1.503051 1 La dxy 27 -1.202243 1 La dxz
21 0.811586 1 La dxz 33 0.593350 1 La dxz
38 0.520848 1 La fxxy 14 0.435505 1 La py
45 -0.294809 1 La fyzz 43 -0.290584 1 La fyyy
Vector 45 Occ=0.000000D+00 E= 5.617971D-01
MO Center= 1.5D+00, -1.2D-03, 4.1D-06, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -7.625728 2 N s 56 7.306753 2 N s
13 5.619629 1 La px 52 -3.118851 2 N s
4 2.587480 1 La s 42 -2.485357 1 La fxzz
40 -2.465540 1 La fxyy 10 -2.288538 1 La px
16 2.194324 1 La px 31 1.958295 1 La dxx
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 La -0.054053 -0.010000 0.000000 -0.000010 -0.000042 0.000010
2 N 3.783442 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 221.5 date: Sat Aug 15 02:27:56 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=La1N1 charge=1 mult=2
Caching 1-el integrals
Total DFT energy = -85.973336547998
One electron energy = -163.188492958659
Coulomb energy = 68.072439784102
Exchange-Corr. energy = -10.922383829914
Nuclear repulsion energy = 20.065100456474
Numeric. integr. density = 16.999998446766
Total iterative time = 4.9s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 2 Occ=1.000000D+00 E=-1.642538D+00
MO Center= -2.3D-02, -4.0D-06, 5.3D-03, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.048841 1 La s 3 -0.978514 1 La s
1 -0.482002 1 La s 4 -0.352631 1 La s
Vector 3 Occ=1.000000D+00 E=-1.036944D+00
MO Center= 2.8D-01, -7.5D-07, 4.5D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.469889 1 La px 7 0.306345 1 La px
52 0.199088 2 N s 56 0.102138 2 N s
13 0.072625 1 La px 48 -0.068357 2 N s
53 -0.062385 2 N px 40 0.049632 1 La fxyy
2 0.045605 1 La s 47 -0.045520 2 N s
Vector 4 Occ=1.000000D+00 E=-1.022783D+00
MO Center= -3.1D-02, 5.8D-06, 5.3D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.472923 1 La py 8 0.322735 1 La py
12 -0.186664 1 La pz 14 0.163927 1 La py
9 -0.127384 1 La pz 15 -0.064703 1 La pz
Vector 5 Occ=1.000000D+00 E=-1.013047D+00
MO Center= -3.4D-02, -7.2D-06, 5.3D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.470572 1 La pz 9 0.322992 1 La pz
11 0.185737 1 La py 15 0.171632 1 La pz
8 0.127486 1 La py 14 0.067744 1 La py
Vector 6 Occ=1.000000D+00 E=-7.532940D-01
MO Center= 1.5D+00, 1.3D-05, 1.2D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.568371 2 N s 56 0.306324 2 N s
10 -0.255976 1 La px 3 -0.189759 1 La s
48 -0.182384 2 N s 7 -0.160904 1 La px
2 0.154401 1 La s 47 -0.120189 2 N s
19 0.101219 1 La dxx 13 -0.095138 1 La px
Vector 7 Occ=1.000000D+00 E=-4.321348D-01
MO Center= 1.6D+00, 3.7D-05, 9.8D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.357360 2 N py 20 0.352262 1 La dxy
58 0.322939 2 N py 26 0.254152 1 La dxy
50 0.237833 2 N py 55 -0.141052 2 N pz
21 -0.139038 1 La dxz 59 -0.127466 2 N pz
27 -0.100314 1 La dxz 38 0.095983 1 La fxxy
Vector 8 Occ=1.000000D+00 E=-3.925954D-01
MO Center= 1.5D+00, -8.7D-06, 1.3D-03, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.411108 1 La dxz 55 0.329669 2 N pz
27 0.310372 1 La dxz 59 0.305550 2 N pz
51 0.223177 2 N pz 20 0.162269 1 La dxy
54 0.130123 2 N py 26 0.122507 1 La dxy
58 0.120603 2 N py 39 0.091872 1 La fxxz
Vector 9 Occ=1.000000D+00 E=-3.783285D-01
MO Center= 1.4D+00, -4.0D-05, 1.6D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.368293 2 N px 19 -0.323692 1 La dxx
57 0.270050 2 N px 25 -0.263430 1 La dxx
49 0.250939 2 N px 56 0.208841 2 N s
22 0.174164 1 La dyy 3 0.168285 1 La s
24 0.165609 1 La dzz 60 0.147895 2 N s
Vector 10 Occ=0.000000D+00 E=-2.896149D-01
MO Center= -8.5D-02, -9.1D-06, 5.4D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.568606 1 La dyz 29 0.485432 1 La dyz
5 -0.364606 1 La s 28 -0.344333 1 La dyy
22 -0.336597 1 La dyy 3 0.296274 1 La s
24 0.271877 1 La dzz 2 -0.222622 1 La s
30 0.175141 1 La dzz 35 0.159472 1 La dyz
Vector 11 Occ=0.000000D+00 E=-2.877738D-01
MO Center= -4.6D-02, 3.0D-06, 5.4D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.688993 1 La dyz 29 0.582361 1 La dyz
22 0.321971 1 La dyy 24 -0.321994 1 La dzz
28 0.272123 1 La dyy 30 -0.272186 1 La dzz
35 0.192125 1 La dyz 34 0.089769 1 La dyy
36 -0.089790 1 La dzz 41 -0.052503 1 La fxyz
Vector 12 Occ=0.000000D+00 E=-2.807143D-01
MO Center= -2.7D-01, 1.2D-05, 6.0D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.750140 1 La s 3 -0.528036 1 La s
2 0.404711 1 La s 23 0.302183 1 La dyz
30 0.279340 1 La dzz 29 0.245888 1 La dyz
24 0.224270 1 La dzz 13 -0.198542 1 La px
4 -0.181575 1 La s 1 -0.177704 1 La s
Vector 13 Occ=0.000000D+00 E=-2.371506D-01
MO Center= -2.5D-01, 5.6D-05, 5.8D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.744389 1 La dxy 26 0.687809 1 La dxy
14 -0.410805 1 La py 32 0.401173 1 La dxy
11 0.301043 1 La py 21 -0.293811 1 La dxz
27 -0.271479 1 La dxz 58 -0.216713 2 N py
54 -0.181782 2 N py 15 0.162147 1 La pz
Vector 14 Occ=0.000000D+00 E=-2.242447D-01
MO Center= -2.6D-01, -3.8D-05, 5.8D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.669987 1 La dxz 27 0.632998 1 La dxz
15 -0.493661 1 La pz 33 0.433413 1 La dxz
12 0.360490 1 La pz 20 0.264450 1 La dxy
26 0.249850 1 La dxy 18 -0.221515 1 La pz
59 -0.221039 2 N pz 14 -0.194850 1 La py
Vector 15 Occ=0.000000D+00 E=-1.871207D-01
MO Center= -1.0D+00, -1.8D-05, 7.8D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.678124 1 La s 60 -0.516694 2 N s
10 0.399759 1 La px 31 0.394367 1 La dxx
16 -0.375356 1 La px 61 0.237307 2 N px
57 0.229617 2 N px 30 -0.207815 1 La dzz
28 -0.198885 1 La dyy 6 0.190613 1 La s
Vector 16 Occ=0.000000D+00 E=-1.631246D-01
MO Center= 2.2D-01, -4.7D-06, 4.7D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.931812 1 La py 17 0.863605 1 La py
11 -0.581707 1 La py 38 -0.431596 1 La fxxy
15 -0.367793 1 La pz 18 -0.340865 1 La pz
20 0.329065 1 La dxy 26 0.285265 1 La dxy
45 -0.264461 1 La fyzz 43 -0.259037 1 La fyyy
Vector 17 Occ=0.000000D+00 E=-1.538451D-01
MO Center= 3.0D-01, 7.5D-06, 4.5D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.878395 1 La pz 15 0.805082 1 La pz
12 -0.509237 1 La pz 39 -0.423683 1 La fxxz
21 0.385853 1 La dxz 17 0.346707 1 La py
27 0.340666 1 La dxz 14 0.317763 1 La py
33 0.231897 1 La dxz 46 -0.215612 1 La fzzz
Vector 18 Occ=0.000000D+00 E=-1.010399D-01
MO Center= 1.8D+00, 5.2D-05, 5.2D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.818286 1 La s 16 1.431361 1 La px
60 -1.317300 2 N s 5 1.104288 1 La s
13 0.777686 1 La px 4 -0.601567 1 La s
36 -0.562250 1 La dzz 34 -0.526963 1 La dyy
28 -0.451575 1 La dyy 30 -0.438715 1 La dzz
Vector 19 Occ=0.000000D+00 E=-7.466057D-02
MO Center= -1.5D+00, -9.1D-06, 9.1D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.715688 1 La s 60 2.341208 2 N s
31 -2.177947 1 La dxx 16 -1.517583 1 La px
4 -1.258145 1 La s 36 -0.986706 1 La dzz
34 -0.976871 1 La dyy 25 -0.882072 1 La dxx
28 -0.720860 1 La dyy 30 -0.716329 1 La dzz
Vector 20 Occ=0.000000D+00 E=-3.925406D-02
MO Center= -3.7D-03, -7.8D-05, 5.2D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.044468 1 La dxy 33 -0.806948 1 La dxz
26 -0.736905 1 La dxy 20 -0.456104 1 La dxy
27 0.290855 1 La dxz 21 0.180024 1 La dxz
17 0.123556 1 La py 62 -0.089327 2 N py
38 -0.080108 1 La fxxy 58 -0.059259 2 N py
Vector 21 Occ=0.000000D+00 E=-3.480568D-02
MO Center= -5.3D-02, -1.5D-05, 5.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.108647 1 La dxz 32 0.832296 1 La dxy
27 -0.765405 1 La dxz 21 -0.457661 1 La dxz
26 -0.302110 1 La dxy 20 -0.180641 1 La dxy
18 0.157746 1 La pz 63 -0.148230 2 N pz
39 -0.089090 1 La fxxz 17 0.062263 1 La py
Vector 22 Occ=0.000000D+00 E=-3.298084D-02
MO Center= -2.8D-02, -7.4D-05, 5.4D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.517130 1 La dyz 34 0.697712 1 La dyy
36 -0.699339 1 La dzz 29 -0.590352 1 La dyz
23 -0.400988 1 La dyz 28 -0.272134 1 La dyy
30 0.271502 1 La dzz 22 -0.184584 1 La dyy
24 0.184653 1 La dzz
Vector 23 Occ=0.000000D+00 E=-3.294888D-02
MO Center= -2.5D-02, 1.0D-04, 5.6D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.395763 1 La dyz 34 -0.866566 1 La dyy
36 0.649219 1 La dzz 29 -0.543039 1 La dyz
23 -0.368672 1 La dyz 30 -0.336459 1 La dzz
28 0.253288 1 La dyy 22 0.204991 1 La dyy
24 -0.195369 1 La dzz 5 0.193132 1 La s
Vector 24 Occ=0.000000D+00 E=-4.185161D-03
MO Center= -8.4D-01, 3.2D-05, 7.3D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.811245 2 N s 6 1.263503 1 La s
56 -1.211443 2 N s 36 -1.204335 1 La dzz
34 -1.165729 1 La dyy 61 -1.051241 2 N px
25 -0.897483 1 La dxx 4 -0.892647 1 La s
13 0.816913 1 La px 16 -0.605790 1 La px
Vector 25 Occ=0.000000D+00 E= 1.190606D-02
MO Center= 2.3D+00, 5.2D-05, -8.5D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.348766 1 La s 4 -3.589999 1 La s
6 3.293398 1 La s 60 -2.800227 2 N s
36 -2.514569 1 La dzz 34 -2.478457 1 La dyy
25 -2.135643 1 La dxx 61 1.963416 2 N px
31 -1.870426 1 La dxx 28 -1.550427 1 La dyy
Vector 26 Occ=0.000000D+00 E= 4.599352D-02
MO Center= 1.7D+00, 6.9D-04, 6.4D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -2.394935 2 N py 32 2.313577 1 La dxy
17 1.463617 1 La py 63 0.945293 2 N pz
33 -0.913178 1 La dxz 14 -0.605234 1 La py
18 -0.577699 1 La pz 58 0.458038 2 N py
11 0.314780 1 La py 26 -0.287319 1 La dxy
Vector 27 Occ=0.000000D+00 E= 5.241988D-02
MO Center= 1.2D+00, -1.6D-03, 1.3D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.690444 1 La s 6 5.688890 1 La s
4 -4.772371 1 La s 34 -3.539562 1 La dyy
36 -3.548700 1 La dzz 60 -2.846471 2 N s
31 -2.470831 1 La dxx 28 -2.356723 1 La dyy
30 -2.353489 1 La dzz 25 -2.106542 1 La dxx
Vector 28 Occ=0.000000D+00 E= 5.359900D-02
MO Center= 1.7D+00, 8.5D-04, 2.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 -2.402701 2 N pz 33 2.266110 1 La dxz
18 1.460427 1 La pz 62 -0.948362 2 N py
32 0.894456 1 La dxy 15 -0.671583 1 La pz
17 0.576443 1 La py 59 0.494450 2 N pz
12 0.342619 1 La pz 27 -0.289038 1 La dxz
Vector 29 Occ=0.000000D+00 E= 6.714756D-02
MO Center= 3.0D-02, -1.6D-04, 5.2D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.752555 1 La py 11 -2.959439 1 La py
15 -2.665325 1 La pz 38 -2.337681 1 La fxxy
45 -2.167303 1 La fyzz 43 -2.152209 1 La fyyy
12 1.168130 1 La pz 39 0.922713 1 La fxxz
46 0.858929 1 La fzzz 44 0.827198 1 La fyyz
Vector 30 Occ=0.000000D+00 E= 7.031386D-02
MO Center= 1.4D-02, 9.3D-05, 5.0D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.676923 2 N s 31 -5.290949 1 La dxx
5 4.672786 1 La s 4 -4.124567 1 La s
16 -3.428818 1 La px 6 3.333091 1 La s
56 -2.974793 2 N s 34 -2.351251 1 La dyy
36 -2.348102 1 La dzz 28 -2.059094 1 La dyy
Vector 31 Occ=0.000000D+00 E= 7.226778D-02
MO Center= 5.9D-02, 4.2D-05, 5.2D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.786449 1 La pz 12 -2.973388 1 La pz
14 2.678708 1 La py 39 -2.354262 1 La fxxz
46 -2.174846 1 La fzzz 44 -2.158793 1 La fyyz
11 -1.173639 1 La py 38 -0.929262 1 La fxxy
45 -0.882300 1 La fyzz 43 -0.848377 1 La fyyy
Vector 32 Occ=0.000000D+00 E= 2.373412D-01
MO Center= 1.4D-01, -2.7D-08, 4.8D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 4.113190 1 La px 5 3.059636 1 La s
60 -2.563052 2 N s 41 -2.436731 1 La fxyz
42 -2.385492 1 La fxzz 10 -1.630044 1 La px
37 -1.375258 1 La fxxx 61 0.965437 2 N px
16 0.612521 1 La px 4 -0.571946 1 La s
Vector 33 Occ=0.000000D+00 E= 2.380849D-01
MO Center= 5.6D-02, -3.7D-06, 5.0D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.753581 1 La fxyz 40 1.287850 1 La fxyy
42 -1.288585 1 La fxzz 74 0.135095 2 N dyz
73 0.063192 2 N dyy 75 -0.063212 2 N dzz
Vector 34 Occ=0.000000D+00 E= 2.413202D-01
MO Center= -2.9D-02, 6.2D-06, 5.3D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.161084 1 La fyzz 44 -0.974968 1 La fyyz
43 -0.751347 1 La fyyy 46 0.255947 1 La fzzz
15 0.130401 1 La pz 14 0.058182 1 La py
12 -0.052832 1 La pz 39 -0.034933 1 La fxxz
Vector 35 Occ=0.000000D+00 E= 2.413208D-01
MO Center= -2.9D-02, 9.8D-06, 5.3D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.207273 1 La fyyz 45 0.871237 1 La fyzz
46 -0.705126 1 La fzzz 43 -0.359655 1 La fyyy
14 0.126162 1 La py 15 -0.056100 1 La pz
11 -0.051023 1 La py 38 -0.026529 1 La fxxy
Vector 36 Occ=0.000000D+00 E= 2.473262D-01
MO Center= 7.0D-01, -3.3D-06, 3.4D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 12.177202 1 La px 5 11.279265 1 La s
60 -6.969758 2 N s 10 -4.822005 1 La px
37 -4.086863 1 La fxxx 40 -3.701943 1 La fxyy
4 -2.947828 1 La s 42 -2.811522 1 La fxzz
61 2.664240 2 N px 16 1.625777 1 La px
Vector 37 Occ=0.000000D+00 E= 2.999119D-01
MO Center= -4.2D-02, -2.6D-05, 5.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.709190 1 La s 4 -16.283639 1 La s
25 -9.257421 1 La dxx 28 -8.525538 1 La dyy
30 -8.531897 1 La dzz 34 -6.848239 1 La dyy
36 -6.840140 1 La dzz 31 -6.685158 1 La dxx
6 6.028770 1 La s 3 2.708505 1 La s
Vector 38 Occ=0.000000D+00 E= 3.037049D-01
MO Center= 5.4D-02, 3.3D-05, 5.1D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.140815 1 La fxxy 39 -0.844980 1 La fxxz
32 0.813643 1 La dxy 45 -0.737325 1 La fyzz
43 -0.723886 1 La fyyy 14 0.556011 1 La py
26 -0.392003 1 La dxy 62 -0.393232 2 N py
20 0.321444 1 La dxy 33 -0.321150 1 La dxz
Vector 39 Occ=0.000000D+00 E= 3.175634D-01
MO Center= 4.7D-02, -8.8D-06, 5.1D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.125015 1 La fxxz 38 0.838783 1 La fxxy
33 0.809674 1 La dxz 46 -0.750776 1 La fzzz
44 -0.741129 1 La fyyz 15 0.604023 1 La pz
27 -0.436305 1 La dxz 21 0.389332 1 La dxz
63 -0.363548 2 N pz 32 0.319588 1 La dxy
Vector 40 Occ=0.000000D+00 E= 4.198859D-01
MO Center= -3.8D-01, 2.4D-06, 6.2D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.304864 1 La s 31 -2.386213 1 La dxx
28 -2.159279 1 La dyy 30 -1.879559 1 La dzz
4 -1.572330 1 La s 56 -1.422494 2 N s
25 1.407778 1 La dxx 19 -1.180122 1 La dxx
60 1.157225 2 N s 57 0.780611 2 N px
Vector 41 Occ=0.000000D+00 E= 4.296141D-01
MO Center= -2.1D-02, -2.9D-07, 5.3D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.287410 1 La dyz 23 -1.665193 1 La dyz
35 -1.087721 1 La dyz 28 1.043221 1 La dyy
30 -1.037960 1 La dzz 22 -0.758515 1 La dyy
24 0.756553 1 La dzz 34 -0.494745 1 La dyy
36 0.494901 1 La dzz 74 0.051612 2 N dyz
Vector 42 Occ=0.000000D+00 E= 4.298532D-01
MO Center= -2.6D-02, -2.0D-06, 5.3D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.064521 1 La dyz 23 -1.503025 1 La dyz
30 1.317310 1 La dzz 35 -0.981763 1 La dyz
28 -0.952785 1 La dyy 24 -0.894975 1 La dzz
22 0.757720 1 La dyy 34 0.543748 1 La dyy
36 -0.535765 1 La dzz 5 -0.295213 1 La s
Vector 43 Occ=0.000000D+00 E= 4.490366D-01
MO Center= 5.2D-02, 4.4D-06, 5.1D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.984526 1 La dxy 20 -2.067729 1 La dxy
32 -1.470960 1 La dxy 27 -1.177990 1 La dxz
21 0.816131 1 La dxz 33 0.580587 1 La dxz
38 0.378595 1 La fxxy 14 0.298569 1 La py
43 -0.206664 1 La fyyy 45 -0.203733 1 La fyzz
Vector 44 Occ=0.000000D+00 E= 4.590996D-01
MO Center= 5.5D-02, 5.6D-06, 5.1D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.007263 1 La dxz 21 -2.067150 1 La dxz
33 -1.476296 1 La dxz 26 1.186990 1 La dxy
20 -0.815920 1 La dxy 32 -0.582706 1 La dxy
39 0.448048 1 La fxxz 15 0.354618 1 La pz
44 -0.243019 1 La fyyz 46 -0.239500 1 La fzzz
Vector 45 Occ=0.000000D+00 E= 5.448896D-01
MO Center= 1.5D+00, 5.2D-05, 1.3D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 8.127469 2 N s 60 -7.883596 2 N s
13 4.880175 1 La px 52 -3.309266 2 N s
4 2.397234 1 La s 16 2.278852 1 La px
40 -2.224952 1 La fxyy 42 -2.198860 1 La fxzz
31 2.086472 1 La dxx 10 -2.049600 1 La px
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 2 Occ=1.000000D+00 E=-1.640880D+00
MO Center= -2.4D-02, -2.6D-06, 5.3D-03, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.050103 1 La s 3 -0.982987 1 La s
1 -0.482507 1 La s 4 -0.346934 1 La s
Vector 3 Occ=1.000000D+00 E=-1.027434D+00
MO Center= 2.1D-01, 4.8D-06, 4.7D-03, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.481733 1 La px 7 0.315368 1 La px
52 0.169265 2 N s 13 0.085990 1 La px
56 0.080581 2 N s 53 -0.059454 2 N px
48 -0.058373 2 N s 42 0.040206 1 La fxzz
47 -0.039015 2 N s 4 -0.038494 1 La s
Vector 4 Occ=1.000000D+00 E=-1.018738D+00
MO Center= -3.3D-02, 2.5D-07, 5.3D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.471838 1 La py 8 0.323408 1 La py
12 -0.186234 1 La pz 14 0.169443 1 La py
9 -0.127649 1 La pz 15 -0.066881 1 La pz
Vector 5 Occ=1.000000D+00 E=-1.013385D+00
MO Center= -3.5D-02, -5.1D-06, 5.3D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.470845 1 La pz 9 0.322955 1 La pz
11 0.185845 1 La py 15 0.170871 1 La pz
8 0.127471 1 La py 14 0.067442 1 La py
Vector 6 Occ=1.000000D+00 E=-7.113930D-01
MO Center= 1.6D+00, 9.3D-07, 1.0D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.559658 2 N s 56 0.322360 2 N s
10 -0.226710 1 La px 3 -0.199254 1 La s
48 -0.182383 2 N s 2 0.158366 1 La s
7 -0.144886 1 La px 47 -0.120698 2 N s
19 0.114037 1 La dxx 13 -0.105236 1 La px
Vector 7 Occ=1.000000D+00 E=-3.774965D-01
MO Center= 1.4D+00, 2.0D-05, 1.6D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.452844 1 La dxz 27 0.347013 1 La dxz
55 0.312173 2 N pz 59 0.291494 2 N pz
51 0.212556 2 N pz 20 0.178742 1 La dxy
26 0.136970 1 La dxy 54 0.123217 2 N py
58 0.115055 2 N py 39 0.090554 1 La fxxz
Vector 8 Occ=1.000000D+00 E=-3.636039D-01
MO Center= 1.4D+00, -7.2D-05, 1.7D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -0.352957 2 N px 19 0.343897 1 La dxx
25 0.266258 1 La dxx 57 -0.255424 2 N px
49 -0.241488 2 N px 56 -0.229177 2 N s
22 -0.190378 1 La dyy 24 -0.169434 1 La dzz
60 -0.154824 2 N s 3 -0.142575 1 La s
Vector 9 Occ=0.000000D+00 E=-3.597508D-01
MO Center= 1.3D+00, 8.0D-05, 1.8D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.505490 1 La dxy 26 0.385977 1 La dxy
54 0.290545 2 N py 58 0.274591 2 N py
21 -0.199518 1 La dxz 50 0.196728 2 N py
27 -0.152346 1 La dxz 55 -0.114680 2 N pz
59 -0.108383 2 N pz 32 0.090672 1 La dxy
Vector 10 Occ=0.000000D+00 E=-2.867065D-01
MO Center= -6.1D-02, -6.4D-06, 5.4D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.617998 1 La dyz 29 0.524402 1 La dyz
22 -0.347260 1 La dyy 28 -0.332348 1 La dyy
24 0.316782 1 La dzz 30 0.231118 1 La dzz
5 -0.216359 1 La s 3 0.171736 1 La s
35 0.171338 1 La dyz 2 -0.133443 1 La s
Vector 11 Occ=0.000000D+00 E=-2.864983D-01
MO Center= -4.8D-02, 9.5D-06, 5.4D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.690076 1 La dyz 29 0.583015 1 La dyz
22 0.321197 1 La dyy 24 -0.321271 1 La dzz
28 0.271266 1 La dyy 30 -0.271521 1 La dzz
35 0.193882 1 La dyz 34 0.090215 1 La dyy
36 -0.090296 1 La dzz 41 -0.056184 1 La fxyz
Vector 12 Occ=0.000000D+00 E=-2.807881D-01
MO Center= -3.3D-01, -1.4D-05, 6.0D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.820188 1 La s 3 -0.584574 1 La s
2 0.443811 1 La s 13 -0.236371 1 La px
30 0.234797 1 La dzz 1 -0.194794 1 La s
60 -0.194071 2 N s 4 -0.184870 1 La s
23 0.174719 1 La dyz 24 0.154526 1 La dzz
Vector 13 Occ=0.000000D+00 E=-2.214748D-01
MO Center= -2.4D-01, 6.7D-06, 5.9D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.629673 1 La dxz 27 0.597735 1 La dxz
15 -0.534067 1 La pz 33 0.435171 1 La dxz
12 0.388864 1 La pz 18 -0.254805 1 La pz
20 0.248540 1 La dxy 26 0.235933 1 La dxy
59 -0.225135 2 N pz 14 -0.210801 1 La py
Vector 14 Occ=0.000000D+00 E=-2.152595D-01
MO Center= -2.0D-01, -5.7D-05, 5.7D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.610920 1 La py 20 -0.583609 1 La dxy
26 -0.552332 1 La dxy 11 -0.434554 1 La py
32 -0.409499 1 La dxy 17 0.303288 1 La py
15 -0.241135 1 La pz 21 0.230353 1 La dxz
58 0.229078 2 N py 43 -0.219431 1 La fyyy
Vector 15 Occ=0.000000D+00 E=-1.839560D-01
MO Center= -9.6D-01, -9.3D-06, 7.7D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.637158 1 La s 60 -0.507259 2 N s
31 0.414656 1 La dxx 16 -0.374367 1 La px
10 0.370982 1 La px 57 0.236418 2 N px
61 0.234790 2 N px 6 0.204718 1 La s
30 -0.201526 1 La dzz 36 -0.197910 1 La dzz
Vector 16 Occ=0.000000D+00 E=-1.522953D-01
MO Center= 3.4D-01, -5.7D-06, 4.3D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.882700 1 La pz 15 0.763428 1 La pz
12 -0.481605 1 La pz 39 -0.431504 1 La fxxz
21 0.408820 1 La dxz 27 0.364563 1 La dxz
17 0.348437 1 La py 14 0.301353 1 La py
33 0.259490 1 La dxz 63 -0.237309 2 N pz
Vector 17 Occ=0.000000D+00 E=-1.494074D-01
MO Center= 4.1D-01, -1.4D-06, 4.2D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.876579 1 La py 14 0.790620 1 La py
11 -0.481124 1 La py 38 -0.473643 1 La fxxy
20 0.434151 1 La dxy 26 0.386471 1 La dxy
18 -0.346016 1 La pz 32 0.321259 1 La dxy
15 -0.312087 1 La pz 62 -0.292032 2 N py
Vector 18 Occ=0.000000D+00 E=-9.554610D-02
MO Center= 1.8D+00, -2.4D-05, 4.7D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.223602 1 La s 16 1.370086 1 La px
60 -1.317643 2 N s 5 1.228109 1 La s
13 0.782053 1 La px 4 -0.741473 1 La s
34 -0.660425 1 La dyy 36 -0.650888 1 La dzz
30 -0.525366 1 La dzz 28 -0.517067 1 La dyy
Vector 19 Occ=0.000000D+00 E=-7.389608D-02
MO Center= -1.5D+00, -3.6D-06, 9.0D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.474343 1 La s 60 2.667171 2 N s
31 -2.216653 1 La dxx 16 -1.740469 1 La px
4 -1.153631 1 La s 34 -0.898831 1 La dyy
36 -0.893766 1 La dzz 5 -0.869461 1 La s
25 -0.846796 1 La dxx 13 -0.775707 1 La px
Vector 20 Occ=0.000000D+00 E=-3.484861D-02
MO Center= -8.7D-02, 3.4D-05, 5.8D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.148032 1 La dxz 32 0.847834 1 La dxy
27 -0.769281 1 La dxz 21 -0.457231 1 La dxz
26 -0.303637 1 La dxy 63 -0.187771 2 N pz
18 0.179736 1 La pz 20 -0.180471 1 La dxy
39 -0.104845 1 La fxxz 15 0.088561 1 La pz
Vector 21 Occ=0.000000D+00 E=-3.268445D-02
MO Center= -2.8D-02, 1.1D-04, 5.3D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.507014 1 La dyz 34 0.705045 1 La dyy
36 -0.705006 1 La dzz 29 -0.588685 1 La dyz
23 -0.396886 1 La dyz 28 -0.275412 1 La dyy
30 0.275404 1 La dzz 22 -0.185671 1 La dyy
24 0.185665 1 La dzz
Vector 22 Occ=0.000000D+00 E=-3.201427D-02
MO Center= -2.9D-02, -2.6D-04, 5.2D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.408913 1 La dyz 36 0.755906 1 La dzz
34 -0.749918 1 La dyy 29 -0.549449 1 La dyz
23 -0.370881 1 La dyz 28 0.317586 1 La dyy
30 -0.269665 1 La dzz 22 0.204039 1 La dyy
24 -0.192338 1 La dzz 5 -0.119460 1 La s
Vector 23 Occ=0.000000D+00 E=-3.087059D-02
MO Center= -1.2D-01, 1.6D-04, 5.4D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.165570 1 La dxy 33 -0.854745 1 La dxz
26 -0.758153 1 La dxy 20 -0.458190 1 La dxy
27 0.299241 1 La dxz 62 -0.207303 2 N py
17 0.185305 1 La py 21 0.180846 1 La dxz
38 -0.119171 1 La fxxy 14 0.112551 1 La py
Vector 24 Occ=0.000000D+00 E=-2.680186D-03
MO Center= -8.0D-01, -3.6D-05, 7.3D-03, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.545879 1 La s 60 1.402176 2 N s
36 -1.393602 1 La dzz 34 -1.338578 1 La dyy
56 -1.133022 2 N s 4 -1.085439 1 La s
25 -1.025370 1 La dxx 61 -0.949506 2 N px
13 0.869613 1 La px 10 -0.574647 1 La px
Vector 25 Occ=0.000000D+00 E= 1.473160D-02
MO Center= 2.2D+00, -2.2D-05, -6.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.791585 1 La s 4 -3.841755 1 La s
6 3.488146 1 La s 60 -2.635978 2 N s
34 -2.611081 1 La dyy 36 -2.599283 1 La dzz
25 -2.202609 1 La dxx 31 -2.191272 1 La dxx
61 1.977991 2 N px 28 -1.682512 1 La dyy
Vector 26 Occ=0.000000D+00 E= 5.464162D-02
MO Center= 1.2D+00, -9.8D-04, 4.1D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.704590 1 La s 6 5.754153 1 La s
4 -4.905222 1 La s 34 -3.583401 1 La dyy
36 -3.576285 1 La dzz 31 -2.737422 1 La dxx
28 -2.432233 1 La dyy 30 -2.434283 1 La dzz
60 -2.356541 2 N s 25 -2.125270 1 La dxx
Vector 27 Occ=0.000000D+00 E= 5.568149D-02
MO Center= 1.7D+00, 7.0D-04, 2.6D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 -2.383887 2 N pz 33 2.211305 1 La dxz
18 1.480627 1 La pz 15 -0.943771 1 La pz
62 -0.940907 2 N py 32 0.872801 1 La dxy
17 0.584384 1 La py 59 0.512806 2 N pz
12 0.462005 1 La pz 14 -0.372418 1 La py
Vector 28 Occ=0.000000D+00 E= 5.977532D-02
MO Center= 1.5D+00, 3.0D-04, 1.1D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -2.301499 2 N py 32 2.106442 1 La dxy
14 -1.733808 1 La py 17 1.544237 1 La py
63 0.908361 2 N pz 33 -0.831365 1 La dxz
11 0.808577 1 La py 15 0.684456 1 La pz
18 -0.609507 1 La pz 43 0.571134 1 La fyyy
Vector 29 Occ=0.000000D+00 E= 7.050946D-02
MO Center= 3.0D-01, -7.0D-05, 4.5D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.550251 1 La py 11 -2.861662 1 La py
15 -2.588639 1 La pz 38 -2.311993 1 La fxxy
45 -2.089648 1 La fyzz 43 -2.078571 1 La fyyy
12 1.130922 1 La pz 39 0.913678 1 La fxxz
32 0.884213 1 La dxy 62 -0.868756 2 N py
Vector 30 Occ=0.000000D+00 E= 7.160325D-02
MO Center= 1.2D-01, 1.0D-04, 5.2D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.754770 1 La pz 12 -2.957657 1 La pz
14 2.669330 1 La py 39 -2.352152 1 La fxxz
46 -2.161397 1 La fzzz 44 -2.150604 1 La fyyz
11 -1.168796 1 La py 38 -0.929530 1 La fxxy
45 -0.870196 1 La fyzz 43 -0.847352 1 La fyyy
Vector 31 Occ=0.000000D+00 E= 7.488871D-02
MO Center= 1.5D-01, 2.6D-05, 4.6D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.996277 2 N s 31 -5.056790 1 La dxx
5 3.815743 1 La s 4 -3.760018 1 La s
16 -3.533790 1 La px 56 -3.217089 2 N s
6 2.923139 1 La s 34 -2.103856 1 La dyy
36 -2.094309 1 La dzz 28 -1.878925 1 La dyy
Vector 32 Occ=0.000000D+00 E= 2.415571D-01
MO Center= -2.8D-02, 1.2D-06, 5.3D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.164243 1 La fyyz 45 0.957307 1 La fyzz
46 -0.690376 1 La fzzz 43 -0.398324 1 La fyyy
14 0.112131 1 La py 11 -0.046260 1 La py
15 -0.043912 1 La pz 38 0.040381 1 La fxxy
32 0.031868 1 La dxy
Vector 33 Occ=0.000000D+00 E= 2.415881D-01
MO Center= -2.8D-02, 2.2D-06, 5.3D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.118549 1 La fyzz 44 -1.073171 1 La fyyz
43 -0.736065 1 La fyyy 46 0.282466 1 La fzzz
15 0.103515 1 La pz 39 0.044660 1 La fxxz
12 -0.042744 1 La pz 14 0.041109 1 La py
33 0.031461 1 La dxz
Vector 34 Occ=0.000000D+00 E= 2.466129D-01
MO Center= 4.2D-02, 4.3D-06, 5.1D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.768145 1 La fxyz 40 1.291365 1 La fxyy
42 -1.292474 1 La fxzz 74 0.117259 2 N dyz
73 0.054709 2 N dyy 75 -0.054748 2 N dzz
23 0.036574 1 La dyz
Vector 35 Occ=0.000000D+00 E= 2.469914D-01
MO Center= 8.9D-02, -3.1D-06, 5.0D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.623617 1 La s 13 3.232840 1 La px
41 2.499214 1 La fxyz 40 -2.206936 1 La fxyy
60 -1.962051 2 N s 10 -1.281961 1 La px
37 -1.079138 1 La fxxx 4 -1.059799 1 La s
61 0.739711 2 N px 30 -0.554377 1 La dzz
Vector 36 Occ=0.000000D+00 E= 2.508096D-01
MO Center= 6.9D-01, 4.6D-06, 3.4D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 12.710049 1 La s 13 12.287318 1 La px
60 -7.135400 2 N s 10 -4.869345 1 La px
37 -4.140424 1 La fxxx 42 -3.630925 1 La fxzz
4 -3.565913 1 La s 40 -2.923859 1 La fxyy
61 2.711154 2 N px 28 -1.827656 1 La dyy
Vector 37 Occ=0.000000D+00 E= 3.018835D-01
MO Center= 3.0D-03, -2.7D-06, 5.2D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.087912 1 La s 4 -16.088577 1 La s
25 -9.191044 1 La dxx 28 -8.438054 1 La dyy
30 -8.434976 1 La dzz 34 -6.769115 1 La dyy
36 -6.771651 1 La dzz 31 -6.654797 1 La dxx
6 5.976332 1 La s 3 2.665964 1 La s
Vector 38 Occ=0.000000D+00 E= 3.186915D-01
MO Center= 4.2D-02, -3.1D-07, 5.1D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.108170 1 La fxxz 38 0.832014 1 La fxxy
33 0.814864 1 La dxz 46 -0.775075 1 La fzzz
44 -0.727486 1 La fyyz 15 0.643655 1 La pz
27 -0.462820 1 La dxz 21 0.422922 1 La dxz
45 -0.376647 1 La fyzz 63 -0.350263 2 N pz
Vector 39 Occ=0.000000D+00 E= 3.222826D-01
MO Center= 3.0D-02, 4.6D-06, 5.1D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.026367 1 La fxxy 45 -0.875803 1 La fyzz
14 0.840814 1 La py 32 0.825628 1 La dxy
43 -0.828173 1 La fyyy 39 -0.799687 1 La fxxz
26 -0.499104 1 La dxy 20 0.461620 1 La dxy
11 -0.357094 1 La py 46 0.356575 1 La fzzz
Vector 40 Occ=0.000000D+00 E= 4.213162D-01
MO Center= -3.6D-01, -4.5D-06, 6.2D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.415598 1 La s 31 -2.377934 1 La dxx
28 -2.352776 1 La dyy 30 -1.713372 1 La dzz
4 -1.602028 1 La s 56 -1.558518 2 N s
25 1.327889 1 La dxx 60 1.210580 2 N s
19 -1.148985 1 La dxx 57 0.783636 2 N px
Vector 41 Occ=0.000000D+00 E= 4.307480D-01
MO Center= -1.9D-02, -1.8D-06, 5.3D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.267998 1 La dyz 23 -1.650708 1 La dyz
35 -1.076176 1 La dyz 28 1.055732 1 La dyy
30 -1.050403 1 La dzz 22 -0.767135 1 La dyy
24 0.765772 1 La dzz 34 -0.499023 1 La dyy
36 0.500349 1 La dzz 74 0.040847 2 N dyz
Vector 42 Occ=0.000000D+00 E= 4.317729D-01
MO Center= -5.0D-02, -1.2D-07, 5.3D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.019531 1 La dyz 30 1.699607 1 La dzz
23 -1.469792 1 La dyz 5 -1.303051 1 La s
35 -0.957659 1 La dyz 24 -0.947184 1 La dzz
31 0.722301 1 La dxx 34 0.667277 1 La dyy
22 0.636707 1 La dyy 56 0.531891 2 N s
Vector 43 Occ=0.000000D+00 E= 4.603951D-01
MO Center= 5.4D-02, -1.9D-07, 5.1D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.021835 1 La dxz 21 -2.063753 1 La dxz
33 -1.483592 1 La dxz 26 1.192927 1 La dxy
20 -0.814704 1 La dxy 32 -0.585678 1 La dxy
39 0.487303 1 La fxxz 15 0.377076 1 La pz
46 -0.257087 1 La fzzz 44 -0.253149 1 La fyyz
Vector 44 Occ=0.000000D+00 E= 4.631902D-01
MO Center= 5.3D-02, 2.9D-06, 5.1D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 3.045496 1 La dxy 20 -2.055886 1 La dxy
32 -1.503066 1 La dxy 27 -1.202238 1 La dxz
21 0.811582 1 La dxz 33 0.593348 1 La dxz
38 0.520863 1 La fxxy 14 0.435507 1 La py
45 -0.294805 1 La fyzz 43 -0.290590 1 La fyyy
Vector 45 Occ=0.000000D+00 E= 5.617974D-01
MO Center= 1.5D+00, -8.2D-06, 1.2D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -7.625716 2 N s 56 7.306728 2 N s
13 5.619653 1 La px 52 -3.118846 2 N s
4 2.587485 1 La s 42 -2.485332 1 La fxzz
40 -2.465587 1 La fxyy 10 -2.288546 1 La px
16 2.194320 1 La px 31 1.958291 1 La dxx
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 La -0.054053 0.000000 0.010000 -0.000011 -0.000010 0.000022
2 N 3.783442 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 230.6 date: Sat Aug 15 02:28:05 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=La1N1 charge=1 mult=2
Caching 1-el integrals
Total DFT energy = -85.973336548001
One electron energy = -163.188492958465
Coulomb energy = 68.072439783867
Exchange-Corr. energy = -10.922383829876
Nuclear repulsion energy = 20.065100456474
Numeric. integr. density = 16.999998446766
Total iterative time = 4.7s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 2 Occ=1.000000D+00 E=-1.642538D+00
MO Center= -2.3D-02, 4.0D-06, -5.3D-03, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.048841 1 La s 3 -0.978514 1 La s
1 -0.482002 1 La s 4 -0.352631 1 La s
Vector 3 Occ=1.000000D+00 E=-1.036944D+00
MO Center= 2.8D-01, 7.5D-07, -4.5D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.469889 1 La px 7 0.306345 1 La px
52 0.199088 2 N s 56 0.102138 2 N s
13 0.072625 1 La px 48 -0.068357 2 N s
53 -0.062385 2 N px 40 0.049632 1 La fxyy
2 0.045605 1 La s 47 -0.045520 2 N s
Vector 4 Occ=1.000000D+00 E=-1.022783D+00
MO Center= -3.1D-02, -5.8D-06, -5.3D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.472923 1 La py 8 0.322735 1 La py
12 -0.186664 1 La pz 14 0.163927 1 La py
9 -0.127384 1 La pz 15 -0.064703 1 La pz
Vector 5 Occ=1.000000D+00 E=-1.013047D+00
MO Center= -3.4D-02, 7.2D-06, -5.3D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.470572 1 La pz 9 0.322992 1 La pz
11 0.185737 1 La py 15 0.171632 1 La pz
8 0.127486 1 La py 14 0.067744 1 La py
Vector 6 Occ=1.000000D+00 E=-7.532940D-01
MO Center= 1.5D+00, -1.3D-05, -1.2D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.568371 2 N s 56 0.306324 2 N s
10 -0.255976 1 La px 3 -0.189759 1 La s
48 -0.182384 2 N s 7 -0.160904 1 La px
2 0.154401 1 La s 47 -0.120189 2 N s
19 0.101219 1 La dxx 13 -0.095138 1 La px
Vector 7 Occ=1.000000D+00 E=-4.321348D-01
MO Center= 1.6D+00, -3.7D-05, -9.8D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.357360 2 N py 20 0.352262 1 La dxy
58 0.322939 2 N py 26 0.254152 1 La dxy
50 0.237833 2 N py 55 -0.141052 2 N pz
21 -0.139038 1 La dxz 59 -0.127466 2 N pz
27 -0.100314 1 La dxz 38 0.095983 1 La fxxy
Vector 8 Occ=1.000000D+00 E=-3.925954D-01
MO Center= 1.5D+00, 8.7D-06, -1.3D-03, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.411108 1 La dxz 55 0.329669 2 N pz
27 0.310372 1 La dxz 59 0.305550 2 N pz
51 0.223177 2 N pz 20 0.162269 1 La dxy
54 0.130123 2 N py 26 0.122507 1 La dxy
58 0.120603 2 N py 39 0.091872 1 La fxxz
Vector 9 Occ=1.000000D+00 E=-3.783285D-01
MO Center= 1.4D+00, 4.0D-05, -1.6D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.368293 2 N px 19 -0.323692 1 La dxx
57 0.270050 2 N px 25 -0.263430 1 La dxx
49 0.250939 2 N px 56 0.208841 2 N s
22 0.174164 1 La dyy 3 0.168285 1 La s
24 0.165609 1 La dzz 60 0.147895 2 N s
Vector 10 Occ=0.000000D+00 E=-2.896149D-01
MO Center= -8.5D-02, 9.0D-06, -5.4D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.568606 1 La dyz 29 0.485432 1 La dyz
5 -0.364606 1 La s 28 -0.344333 1 La dyy
22 -0.336597 1 La dyy 3 0.296274 1 La s
24 0.271877 1 La dzz 2 -0.222622 1 La s
30 0.175141 1 La dzz 35 0.159472 1 La dyz
Vector 11 Occ=0.000000D+00 E=-2.877738D-01
MO Center= -4.6D-02, -3.0D-06, -5.4D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.688993 1 La dyz 29 0.582361 1 La dyz
22 0.321971 1 La dyy 24 -0.321994 1 La dzz
28 0.272123 1 La dyy 30 -0.272186 1 La dzz
35 0.192125 1 La dyz 34 0.089769 1 La dyy
36 -0.089790 1 La dzz 41 -0.052503 1 La fxyz
Vector 12 Occ=0.000000D+00 E=-2.807143D-01
MO Center= -2.7D-01, -1.2D-05, -6.0D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.750140 1 La s 3 -0.528036 1 La s
2 0.404711 1 La s 23 0.302183 1 La dyz
30 0.279340 1 La dzz 29 0.245888 1 La dyz
24 0.224270 1 La dzz 13 -0.198542 1 La px
4 -0.181575 1 La s 1 -0.177704 1 La s
Vector 13 Occ=0.000000D+00 E=-2.371506D-01
MO Center= -2.5D-01, -5.6D-05, -5.8D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.744389 1 La dxy 26 0.687809 1 La dxy
14 -0.410805 1 La py 32 0.401173 1 La dxy
11 0.301043 1 La py 21 -0.293811 1 La dxz
27 -0.271479 1 La dxz 58 -0.216713 2 N py
54 -0.181782 2 N py 15 0.162147 1 La pz
Vector 14 Occ=0.000000D+00 E=-2.242447D-01
MO Center= -2.6D-01, 3.8D-05, -5.8D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.669987 1 La dxz 27 0.632998 1 La dxz
15 -0.493661 1 La pz 33 0.433413 1 La dxz
12 0.360490 1 La pz 20 0.264450 1 La dxy
26 0.249850 1 La dxy 18 -0.221515 1 La pz
59 -0.221039 2 N pz 14 -0.194850 1 La py
Vector 15 Occ=0.000000D+00 E=-1.871207D-01
MO Center= -1.0D+00, 1.8D-05, -7.8D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.678124 1 La s 60 -0.516694 2 N s
10 0.399759 1 La px 31 0.394367 1 La dxx
16 -0.375356 1 La px 61 0.237307 2 N px
57 0.229617 2 N px 30 -0.207815 1 La dzz
28 -0.198885 1 La dyy 6 0.190613 1 La s
Vector 16 Occ=0.000000D+00 E=-1.631246D-01
MO Center= 2.2D-01, 4.7D-06, -4.7D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.931812 1 La py 17 0.863605 1 La py
11 -0.581707 1 La py 38 -0.431596 1 La fxxy
15 -0.367793 1 La pz 18 -0.340865 1 La pz
20 0.329065 1 La dxy 26 0.285265 1 La dxy
45 -0.264461 1 La fyzz 43 -0.259037 1 La fyyy
Vector 17 Occ=0.000000D+00 E=-1.538451D-01
MO Center= 3.0D-01, -7.5D-06, -4.5D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.878395 1 La pz 15 0.805082 1 La pz
12 -0.509237 1 La pz 39 -0.423683 1 La fxxz
21 0.385853 1 La dxz 17 0.346707 1 La py
27 0.340666 1 La dxz 14 0.317763 1 La py
33 0.231897 1 La dxz 46 -0.215612 1 La fzzz
Vector 18 Occ=0.000000D+00 E=-1.010399D-01
MO Center= 1.8D+00, -5.2D-05, -5.2D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.818286 1 La s 16 1.431361 1 La px
60 -1.317300 2 N s 5 1.104288 1 La s
13 0.777686 1 La px 4 -0.601567 1 La s
36 -0.562250 1 La dzz 34 -0.526963 1 La dyy
28 -0.451575 1 La dyy 30 -0.438715 1 La dzz
Vector 19 Occ=0.000000D+00 E=-7.466057D-02
MO Center= -1.5D+00, 9.0D-06, -9.1D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.715688 1 La s 60 2.341208 2 N s
31 -2.177947 1 La dxx 16 -1.517583 1 La px
4 -1.258145 1 La s 36 -0.986706 1 La dzz
34 -0.976871 1 La dyy 25 -0.882072 1 La dxx
28 -0.720860 1 La dyy 30 -0.716329 1 La dzz
Vector 20 Occ=0.000000D+00 E=-3.925406D-02
MO Center= -3.7D-03, 7.8D-05, -5.2D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.044468 1 La dxy 33 -0.806948 1 La dxz
26 -0.736905 1 La dxy 20 -0.456104 1 La dxy
27 0.290855 1 La dxz 21 0.180024 1 La dxz
17 0.123556 1 La py 62 -0.089327 2 N py
38 -0.080108 1 La fxxy 58 -0.059259 2 N py
Vector 21 Occ=0.000000D+00 E=-3.480568D-02
MO Center= -5.3D-02, 1.5D-05, -5.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.108647 1 La dxz 32 0.832296 1 La dxy
27 -0.765405 1 La dxz 21 -0.457661 1 La dxz
26 -0.302110 1 La dxy 20 -0.180641 1 La dxy
18 0.157746 1 La pz 63 -0.148230 2 N pz
39 -0.089090 1 La fxxz 17 0.062263 1 La py
Vector 22 Occ=0.000000D+00 E=-3.298084D-02
MO Center= -2.8D-02, 7.4D-05, -5.4D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.517130 1 La dyz 34 0.697712 1 La dyy
36 -0.699339 1 La dzz 29 -0.590352 1 La dyz
23 -0.400988 1 La dyz 28 -0.272134 1 La dyy
30 0.271502 1 La dzz 22 -0.184584 1 La dyy
24 0.184653 1 La dzz
Vector 23 Occ=0.000000D+00 E=-3.294888D-02
MO Center= -2.5D-02, -1.0D-04, -5.6D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.395763 1 La dyz 34 -0.866566 1 La dyy
36 0.649219 1 La dzz 29 -0.543039 1 La dyz
23 -0.368672 1 La dyz 30 -0.336459 1 La dzz
28 0.253288 1 La dyy 22 0.204991 1 La dyy
24 -0.195369 1 La dzz 5 0.193132 1 La s
Vector 24 Occ=0.000000D+00 E=-4.185161D-03
MO Center= -8.4D-01, -3.2D-05, -7.3D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.811245 2 N s 6 1.263503 1 La s
56 -1.211443 2 N s 36 -1.204335 1 La dzz
34 -1.165729 1 La dyy 61 -1.051241 2 N px
25 -0.897483 1 La dxx 4 -0.892647 1 La s
13 0.816913 1 La px 16 -0.605790 1 La px
Vector 25 Occ=0.000000D+00 E= 1.190606D-02
MO Center= 2.3D+00, -5.2D-05, 8.5D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.348766 1 La s 4 -3.589999 1 La s
6 3.293398 1 La s 60 -2.800227 2 N s
36 -2.514569 1 La dzz 34 -2.478457 1 La dyy
25 -2.135643 1 La dxx 61 1.963416 2 N px
31 -1.870426 1 La dxx 28 -1.550427 1 La dyy
Vector 26 Occ=0.000000D+00 E= 4.599352D-02
MO Center= 1.7D+00, -6.9D-04, -6.4D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -2.394935 2 N py 32 2.313577 1 La dxy
17 1.463617 1 La py 63 0.945293 2 N pz
33 -0.913178 1 La dxz 14 -0.605234 1 La py
18 -0.577699 1 La pz 58 0.458038 2 N py
11 0.314780 1 La py 26 -0.287319 1 La dxy
Vector 27 Occ=0.000000D+00 E= 5.241988D-02
MO Center= 1.2D+00, 1.6D-03, -1.3D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.690444 1 La s 6 5.688890 1 La s
4 -4.772371 1 La s 34 -3.539562 1 La dyy
36 -3.548700 1 La dzz 60 -2.846471 2 N s
31 -2.470831 1 La dxx 28 -2.356723 1 La dyy
30 -2.353489 1 La dzz 25 -2.106542 1 La dxx
Vector 28 Occ=0.000000D+00 E= 5.359900D-02
MO Center= 1.7D+00, -8.5D-04, -2.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 -2.402701 2 N pz 33 2.266110 1 La dxz
18 1.460427 1 La pz 62 -0.948362 2 N py
32 0.894456 1 La dxy 15 -0.671583 1 La pz
17 0.576443 1 La py 59 0.494450 2 N pz
12 0.342619 1 La pz 27 -0.289038 1 La dxz
Vector 29 Occ=0.000000D+00 E= 6.714756D-02
MO Center= 3.0D-02, 1.6D-04, -5.2D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.752555 1 La py 11 -2.959439 1 La py
15 -2.665325 1 La pz 38 -2.337681 1 La fxxy
45 -2.167303 1 La fyzz 43 -2.152209 1 La fyyy
12 1.168130 1 La pz 39 0.922713 1 La fxxz
46 0.858929 1 La fzzz 44 0.827198 1 La fyyz
Vector 30 Occ=0.000000D+00 E= 7.031386D-02
MO Center= 1.4D-02, -9.3D-05, -5.0D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.676923 2 N s 31 -5.290949 1 La dxx
5 4.672786 1 La s 4 -4.124567 1 La s
16 -3.428818 1 La px 6 3.333091 1 La s
56 -2.974793 2 N s 34 -2.351251 1 La dyy
36 -2.348102 1 La dzz 28 -2.059094 1 La dyy
Vector 31 Occ=0.000000D+00 E= 7.226778D-02
MO Center= 5.9D-02, -4.2D-05, -5.2D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.786449 1 La pz 12 -2.973388 1 La pz
14 2.678708 1 La py 39 -2.354262 1 La fxxz
46 -2.174846 1 La fzzz 44 -2.158793 1 La fyyz
11 -1.173639 1 La py 38 -0.929262 1 La fxxy
45 -0.882300 1 La fyzz 43 -0.848377 1 La fyyy
Vector 32 Occ=0.000000D+00 E= 2.373412D-01
MO Center= 1.4D-01, 2.8D-08, -4.8D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 4.113190 1 La px 5 3.059636 1 La s
60 -2.563052 2 N s 41 -2.436731 1 La fxyz
42 -2.385492 1 La fxzz 10 -1.630044 1 La px
37 -1.375258 1 La fxxx 61 0.965437 2 N px
16 0.612521 1 La px 4 -0.571946 1 La s
Vector 33 Occ=0.000000D+00 E= 2.380849D-01
MO Center= 5.6D-02, 3.7D-06, -5.0D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.753581 1 La fxyz 40 1.287850 1 La fxyy
42 -1.288585 1 La fxzz 74 0.135095 2 N dyz
73 0.063192 2 N dyy 75 -0.063212 2 N dzz
Vector 34 Occ=0.000000D+00 E= 2.413202D-01
MO Center= -2.9D-02, -6.2D-06, -5.3D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.161084 1 La fyzz 44 -0.974966 1 La fyyz
43 -0.751347 1 La fyyy 46 0.255947 1 La fzzz
15 0.130401 1 La pz 14 0.058182 1 La py
12 -0.052832 1 La pz 39 -0.034933 1 La fxxz
Vector 35 Occ=0.000000D+00 E= 2.413208D-01
MO Center= -2.9D-02, -9.8D-06, -5.3D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.207274 1 La fyyz 45 0.871236 1 La fyzz
46 -0.705126 1 La fzzz 43 -0.359654 1 La fyyy
14 0.126162 1 La py 15 -0.056100 1 La pz
11 -0.051023 1 La py 38 -0.026529 1 La fxxy
Vector 36 Occ=0.000000D+00 E= 2.473262D-01
MO Center= 7.0D-01, 3.3D-06, -3.4D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 12.177202 1 La px 5 11.279265 1 La s
60 -6.969758 2 N s 10 -4.822005 1 La px
37 -4.086863 1 La fxxx 40 -3.701943 1 La fxyy
4 -2.947828 1 La s 42 -2.811522 1 La fxzz
61 2.664240 2 N px 16 1.625777 1 La px
Vector 37 Occ=0.000000D+00 E= 2.999119D-01
MO Center= -4.2D-02, 2.6D-05, -5.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.709190 1 La s 4 -16.283639 1 La s
25 -9.257421 1 La dxx 28 -8.525538 1 La dyy
30 -8.531897 1 La dzz 34 -6.848239 1 La dyy
36 -6.840140 1 La dzz 31 -6.685158 1 La dxx
6 6.028770 1 La s 3 2.708505 1 La s
Vector 38 Occ=0.000000D+00 E= 3.037049D-01
MO Center= 5.4D-02, -3.3D-05, -5.1D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.140815 1 La fxxy 39 -0.844980 1 La fxxz
32 0.813643 1 La dxy 45 -0.737325 1 La fyzz
43 -0.723886 1 La fyyy 14 0.556011 1 La py
26 -0.392003 1 La dxy 62 -0.393232 2 N py
20 0.321444 1 La dxy 33 -0.321150 1 La dxz
Vector 39 Occ=0.000000D+00 E= 3.175634D-01
MO Center= 4.7D-02, 8.8D-06, -5.1D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.125015 1 La fxxz 38 0.838783 1 La fxxy
33 0.809674 1 La dxz 46 -0.750776 1 La fzzz
44 -0.741129 1 La fyyz 15 0.604023 1 La pz
27 -0.436305 1 La dxz 21 0.389332 1 La dxz
63 -0.363548 2 N pz 32 0.319588 1 La dxy
Vector 40 Occ=0.000000D+00 E= 4.198859D-01
MO Center= -3.8D-01, -2.4D-06, -6.2D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.304864 1 La s 31 -2.386213 1 La dxx
28 -2.159279 1 La dyy 30 -1.879559 1 La dzz
4 -1.572330 1 La s 56 -1.422494 2 N s
25 1.407778 1 La dxx 19 -1.180122 1 La dxx
60 1.157225 2 N s 57 0.780611 2 N px
Vector 41 Occ=0.000000D+00 E= 4.296141D-01
MO Center= -2.1D-02, 3.0D-07, -5.3D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.287410 1 La dyz 23 -1.665193 1 La dyz
35 -1.087721 1 La dyz 28 1.043221 1 La dyy
30 -1.037960 1 La dzz 22 -0.758515 1 La dyy
24 0.756553 1 La dzz 34 -0.494745 1 La dyy
36 0.494901 1 La dzz 74 0.051612 2 N dyz
Vector 42 Occ=0.000000D+00 E= 4.298532D-01
MO Center= -2.6D-02, 2.0D-06, -5.3D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.064521 1 La dyz 23 -1.503025 1 La dyz
30 1.317310 1 La dzz 35 -0.981763 1 La dyz
28 -0.952785 1 La dyy 24 -0.894975 1 La dzz
22 0.757720 1 La dyy 34 0.543748 1 La dyy
36 -0.535765 1 La dzz 5 -0.295213 1 La s
Vector 43 Occ=0.000000D+00 E= 4.490366D-01
MO Center= 5.2D-02, -4.4D-06, -5.1D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.984526 1 La dxy 20 -2.067729 1 La dxy
32 -1.470960 1 La dxy 27 -1.177990 1 La dxz
21 0.816131 1 La dxz 33 0.580587 1 La dxz
38 0.378595 1 La fxxy 14 0.298569 1 La py
43 -0.206664 1 La fyyy 45 -0.203733 1 La fyzz
Vector 44 Occ=0.000000D+00 E= 4.590996D-01
MO Center= 5.5D-02, -5.6D-06, -5.1D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.007263 1 La dxz 21 -2.067150 1 La dxz
33 -1.476296 1 La dxz 26 1.186990 1 La dxy
20 -0.815920 1 La dxy 32 -0.582706 1 La dxy
39 0.448048 1 La fxxz 15 0.354618 1 La pz
44 -0.243019 1 La fyyz 46 -0.239500 1 La fzzz
Vector 45 Occ=0.000000D+00 E= 5.448896D-01
MO Center= 1.5D+00, -5.2D-05, -1.3D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 8.127469 2 N s 60 -7.883596 2 N s
13 4.880175 1 La px 52 -3.309266 2 N s
4 2.397234 1 La s 16 2.278852 1 La px
40 -2.224952 1 La fxyy 42 -2.198860 1 La fxzz
31 2.086472 1 La dxx 10 -2.049600 1 La px
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 2 Occ=1.000000D+00 E=-1.640880D+00
MO Center= -2.4D-02, 2.6D-06, -5.3D-03, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.050103 1 La s 3 -0.982987 1 La s
1 -0.482507 1 La s 4 -0.346934 1 La s
Vector 3 Occ=1.000000D+00 E=-1.027434D+00
MO Center= 2.1D-01, -4.8D-06, -4.7D-03, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.481733 1 La px 7 0.315368 1 La px
52 0.169265 2 N s 13 0.085990 1 La px
56 0.080581 2 N s 53 -0.059454 2 N px
48 -0.058373 2 N s 42 0.040206 1 La fxzz
47 -0.039015 2 N s 4 -0.038494 1 La s
Vector 4 Occ=1.000000D+00 E=-1.018738D+00
MO Center= -3.3D-02, -2.4D-07, -5.3D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.471838 1 La py 8 0.323408 1 La py
12 -0.186234 1 La pz 14 0.169443 1 La py
9 -0.127649 1 La pz 15 -0.066881 1 La pz
Vector 5 Occ=1.000000D+00 E=-1.013385D+00
MO Center= -3.5D-02, 5.1D-06, -5.3D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.470845 1 La pz 9 0.322955 1 La pz
11 0.185845 1 La py 15 0.170871 1 La pz
8 0.127471 1 La py 14 0.067442 1 La py
Vector 6 Occ=1.000000D+00 E=-7.113930D-01
MO Center= 1.6D+00, -9.3D-07, -1.0D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.559658 2 N s 56 0.322360 2 N s
10 -0.226710 1 La px 3 -0.199254 1 La s
48 -0.182383 2 N s 2 0.158366 1 La s
7 -0.144886 1 La px 47 -0.120698 2 N s
19 0.114037 1 La dxx 13 -0.105236 1 La px
Vector 7 Occ=1.000000D+00 E=-3.774965D-01
MO Center= 1.4D+00, -2.0D-05, -1.6D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.452844 1 La dxz 27 0.347013 1 La dxz
55 0.312173 2 N pz 59 0.291494 2 N pz
51 0.212556 2 N pz 20 0.178742 1 La dxy
26 0.136970 1 La dxy 54 0.123217 2 N py
58 0.115055 2 N py 39 0.090554 1 La fxxz
Vector 8 Occ=1.000000D+00 E=-3.636039D-01
MO Center= 1.4D+00, 7.2D-05, -1.7D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -0.352957 2 N px 19 0.343897 1 La dxx
25 0.266258 1 La dxx 57 -0.255424 2 N px
49 -0.241488 2 N px 56 -0.229177 2 N s
22 -0.190378 1 La dyy 24 -0.169434 1 La dzz
60 -0.154824 2 N s 3 -0.142575 1 La s
Vector 9 Occ=0.000000D+00 E=-3.597508D-01
MO Center= 1.3D+00, -8.0D-05, -1.8D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.505490 1 La dxy 26 0.385977 1 La dxy
54 0.290545 2 N py 58 0.274591 2 N py
21 -0.199518 1 La dxz 50 0.196728 2 N py
27 -0.152346 1 La dxz 55 -0.114680 2 N pz
59 -0.108383 2 N pz 32 0.090672 1 La dxy
Vector 10 Occ=0.000000D+00 E=-2.867065D-01
MO Center= -6.1D-02, 6.4D-06, -5.4D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.617998 1 La dyz 29 0.524402 1 La dyz
22 -0.347260 1 La dyy 28 -0.332348 1 La dyy
24 0.316782 1 La dzz 30 0.231118 1 La dzz
5 -0.216359 1 La s 3 0.171736 1 La s
35 0.171338 1 La dyz 2 -0.133443 1 La s
Vector 11 Occ=0.000000D+00 E=-2.864983D-01
MO Center= -4.8D-02, -9.5D-06, -5.4D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.690076 1 La dyz 29 0.583015 1 La dyz
22 0.321197 1 La dyy 24 -0.321271 1 La dzz
28 0.271266 1 La dyy 30 -0.271521 1 La dzz
35 0.193882 1 La dyz 34 0.090215 1 La dyy
36 -0.090296 1 La dzz 41 -0.056184 1 La fxyz
Vector 12 Occ=0.000000D+00 E=-2.807881D-01
MO Center= -3.3D-01, 1.4D-05, -6.0D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.820188 1 La s 3 -0.584574 1 La s
2 0.443811 1 La s 13 -0.236371 1 La px
30 0.234797 1 La dzz 1 -0.194794 1 La s
60 -0.194071 2 N s 4 -0.184870 1 La s
23 0.174719 1 La dyz 24 0.154526 1 La dzz
Vector 13 Occ=0.000000D+00 E=-2.214748D-01
MO Center= -2.4D-01, -6.6D-06, -5.9D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.629673 1 La dxz 27 0.597735 1 La dxz
15 -0.534067 1 La pz 33 0.435171 1 La dxz
12 0.388864 1 La pz 18 -0.254805 1 La pz
20 0.248540 1 La dxy 26 0.235933 1 La dxy
59 -0.225135 2 N pz 14 -0.210801 1 La py
Vector 14 Occ=0.000000D+00 E=-2.152595D-01
MO Center= -2.0D-01, 5.7D-05, -5.7D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.610920 1 La py 20 -0.583609 1 La dxy
26 -0.552332 1 La dxy 11 -0.434554 1 La py
32 -0.409499 1 La dxy 17 0.303288 1 La py
15 -0.241135 1 La pz 21 0.230353 1 La dxz
58 0.229078 2 N py 43 -0.219431 1 La fyyy
Vector 15 Occ=0.000000D+00 E=-1.839560D-01
MO Center= -9.6D-01, 9.3D-06, -7.7D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.637158 1 La s 60 -0.507259 2 N s
31 0.414656 1 La dxx 16 -0.374367 1 La px
10 0.370982 1 La px 57 0.236418 2 N px
61 0.234790 2 N px 6 0.204718 1 La s
30 -0.201526 1 La dzz 36 -0.197910 1 La dzz
Vector 16 Occ=0.000000D+00 E=-1.522953D-01
MO Center= 3.4D-01, 5.7D-06, -4.3D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.882700 1 La pz 15 0.763428 1 La pz
12 -0.481605 1 La pz 39 -0.431504 1 La fxxz
21 0.408820 1 La dxz 27 0.364563 1 La dxz
17 0.348437 1 La py 14 0.301353 1 La py
33 0.259490 1 La dxz 63 -0.237309 2 N pz
Vector 17 Occ=0.000000D+00 E=-1.494074D-01
MO Center= 4.1D-01, 1.4D-06, -4.2D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.876579 1 La py 14 0.790620 1 La py
11 -0.481124 1 La py 38 -0.473643 1 La fxxy
20 0.434151 1 La dxy 26 0.386471 1 La dxy
18 -0.346016 1 La pz 32 0.321259 1 La dxy
15 -0.312087 1 La pz 62 -0.292032 2 N py
Vector 18 Occ=0.000000D+00 E=-9.554610D-02
MO Center= 1.8D+00, 2.4D-05, -4.7D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.223602 1 La s 16 1.370086 1 La px
60 -1.317643 2 N s 5 1.228109 1 La s
13 0.782053 1 La px 4 -0.741473 1 La s
34 -0.660425 1 La dyy 36 -0.650888 1 La dzz
30 -0.525366 1 La dzz 28 -0.517067 1 La dyy
Vector 19 Occ=0.000000D+00 E=-7.389608D-02
MO Center= -1.5D+00, 3.6D-06, -9.0D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.474343 1 La s 60 2.667171 2 N s
31 -2.216653 1 La dxx 16 -1.740469 1 La px
4 -1.153631 1 La s 34 -0.898831 1 La dyy
36 -0.893766 1 La dzz 5 -0.869461 1 La s
25 -0.846796 1 La dxx 13 -0.775707 1 La px
Vector 20 Occ=0.000000D+00 E=-3.484861D-02
MO Center= -8.7D-02, -3.4D-05, -5.8D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.148032 1 La dxz 32 0.847834 1 La dxy
27 -0.769281 1 La dxz 21 -0.457231 1 La dxz
26 -0.303637 1 La dxy 63 -0.187771 2 N pz
18 0.179736 1 La pz 20 -0.180471 1 La dxy
39 -0.104845 1 La fxxz 15 0.088561 1 La pz
Vector 21 Occ=0.000000D+00 E=-3.268445D-02
MO Center= -2.8D-02, -1.1D-04, -5.3D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.507014 1 La dyz 34 0.705045 1 La dyy
36 -0.705006 1 La dzz 29 -0.588685 1 La dyz
23 -0.396886 1 La dyz 28 -0.275412 1 La dyy
30 0.275404 1 La dzz 22 -0.185671 1 La dyy
24 0.185665 1 La dzz
Vector 22 Occ=0.000000D+00 E=-3.201427D-02
MO Center= -2.9D-02, 2.6D-04, -5.2D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.408913 1 La dyz 36 0.755906 1 La dzz
34 -0.749918 1 La dyy 29 -0.549449 1 La dyz
23 -0.370881 1 La dyz 28 0.317586 1 La dyy
30 -0.269665 1 La dzz 22 0.204039 1 La dyy
24 -0.192338 1 La dzz 5 -0.119460 1 La s
Vector 23 Occ=0.000000D+00 E=-3.087059D-02
MO Center= -1.2D-01, -1.6D-04, -5.4D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.165570 1 La dxy 33 -0.854745 1 La dxz
26 -0.758153 1 La dxy 20 -0.458190 1 La dxy
27 0.299241 1 La dxz 62 -0.207303 2 N py
17 0.185305 1 La py 21 0.180846 1 La dxz
38 -0.119171 1 La fxxy 14 0.112551 1 La py
Vector 24 Occ=0.000000D+00 E=-2.680186D-03
MO Center= -8.0D-01, 3.7D-05, -7.3D-03, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.545879 1 La s 60 1.402176 2 N s
36 -1.393602 1 La dzz 34 -1.338578 1 La dyy
56 -1.133022 2 N s 4 -1.085439 1 La s
25 -1.025370 1 La dxx 61 -0.949506 2 N px
13 0.869613 1 La px 10 -0.574647 1 La px
Vector 25 Occ=0.000000D+00 E= 1.473160D-02
MO Center= 2.2D+00, 2.2D-05, 6.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.791585 1 La s 4 -3.841755 1 La s
6 3.488146 1 La s 60 -2.635978 2 N s
34 -2.611081 1 La dyy 36 -2.599283 1 La dzz
25 -2.202609 1 La dxx 31 -2.191272 1 La dxx
61 1.977991 2 N px 28 -1.682512 1 La dyy
Vector 26 Occ=0.000000D+00 E= 5.464162D-02
MO Center= 1.2D+00, 9.8D-04, -4.1D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.704590 1 La s 6 5.754153 1 La s
4 -4.905222 1 La s 34 -3.583401 1 La dyy
36 -3.576285 1 La dzz 31 -2.737422 1 La dxx
28 -2.432233 1 La dyy 30 -2.434283 1 La dzz
60 -2.356541 2 N s 25 -2.125270 1 La dxx
Vector 27 Occ=0.000000D+00 E= 5.568149D-02
MO Center= 1.7D+00, -7.0D-04, -2.6D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 -2.383887 2 N pz 33 2.211305 1 La dxz
18 1.480627 1 La pz 15 -0.943771 1 La pz
62 -0.940907 2 N py 32 0.872801 1 La dxy
17 0.584384 1 La py 59 0.512806 2 N pz
12 0.462005 1 La pz 14 -0.372418 1 La py
Vector 28 Occ=0.000000D+00 E= 5.977532D-02
MO Center= 1.5D+00, -3.0D-04, -1.1D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -2.301499 2 N py 32 2.106442 1 La dxy
14 -1.733808 1 La py 17 1.544237 1 La py
63 0.908361 2 N pz 33 -0.831365 1 La dxz
11 0.808577 1 La py 15 0.684456 1 La pz
18 -0.609507 1 La pz 43 0.571134 1 La fyyy
Vector 29 Occ=0.000000D+00 E= 7.050946D-02
MO Center= 3.0D-01, 7.0D-05, -4.5D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.550251 1 La py 11 -2.861662 1 La py
15 -2.588639 1 La pz 38 -2.311993 1 La fxxy
45 -2.089648 1 La fyzz 43 -2.078571 1 La fyyy
12 1.130922 1 La pz 39 0.913678 1 La fxxz
32 0.884213 1 La dxy 62 -0.868756 2 N py
Vector 30 Occ=0.000000D+00 E= 7.160325D-02
MO Center= 1.2D-01, -1.0D-04, -5.2D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.754770 1 La pz 12 -2.957657 1 La pz
14 2.669330 1 La py 39 -2.352152 1 La fxxz
46 -2.161397 1 La fzzz 44 -2.150604 1 La fyyz
11 -1.168796 1 La py 38 -0.929530 1 La fxxy
45 -0.870196 1 La fyzz 43 -0.847352 1 La fyyy
Vector 31 Occ=0.000000D+00 E= 7.488871D-02
MO Center= 1.5D-01, -2.6D-05, -4.6D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.996277 2 N s 31 -5.056790 1 La dxx
5 3.815743 1 La s 4 -3.760018 1 La s
16 -3.533790 1 La px 56 -3.217089 2 N s
6 2.923139 1 La s 34 -2.103856 1 La dyy
36 -2.094309 1 La dzz 28 -1.878925 1 La dyy
Vector 32 Occ=0.000000D+00 E= 2.415571D-01
MO Center= -2.8D-02, -1.2D-06, -5.3D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.164243 1 La fyyz 45 0.957307 1 La fyzz
46 -0.690376 1 La fzzz 43 -0.398324 1 La fyyy
14 0.112131 1 La py 11 -0.046260 1 La py
15 -0.043912 1 La pz 38 0.040381 1 La fxxy
32 0.031868 1 La dxy
Vector 33 Occ=0.000000D+00 E= 2.415881D-01
MO Center= -2.8D-02, -2.2D-06, -5.3D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.118549 1 La fyzz 44 -1.073171 1 La fyyz
43 -0.736065 1 La fyyy 46 0.282466 1 La fzzz
15 0.103515 1 La pz 39 0.044660 1 La fxxz
12 -0.042744 1 La pz 14 0.041109 1 La py
33 0.031461 1 La dxz
Vector 34 Occ=0.000000D+00 E= 2.466129D-01
MO Center= 4.2D-02, -4.3D-06, -5.1D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.768145 1 La fxyz 40 1.291365 1 La fxyy
42 -1.292474 1 La fxzz 74 0.117259 2 N dyz
73 0.054709 2 N dyy 75 -0.054748 2 N dzz
23 0.036574 1 La dyz
Vector 35 Occ=0.000000D+00 E= 2.469914D-01
MO Center= 8.9D-02, 3.1D-06, -5.0D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.623617 1 La s 13 3.232840 1 La px
41 2.499214 1 La fxyz 40 -2.206936 1 La fxyy
60 -1.962051 2 N s 10 -1.281961 1 La px
37 -1.079138 1 La fxxx 4 -1.059799 1 La s
61 0.739711 2 N px 30 -0.554377 1 La dzz
Vector 36 Occ=0.000000D+00 E= 2.508096D-01
MO Center= 6.9D-01, -4.6D-06, -3.4D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 12.710049 1 La s 13 12.287318 1 La px
60 -7.135400 2 N s 10 -4.869345 1 La px
37 -4.140424 1 La fxxx 42 -3.630925 1 La fxzz
4 -3.565913 1 La s 40 -2.923859 1 La fxyy
61 2.711154 2 N px 28 -1.827656 1 La dyy
Vector 37 Occ=0.000000D+00 E= 3.018835D-01
MO Center= 3.0D-03, 2.7D-06, -5.2D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.087912 1 La s 4 -16.088577 1 La s
25 -9.191044 1 La dxx 28 -8.438054 1 La dyy
30 -8.434976 1 La dzz 34 -6.769115 1 La dyy
36 -6.771651 1 La dzz 31 -6.654797 1 La dxx
6 5.976332 1 La s 3 2.665964 1 La s
Vector 38 Occ=0.000000D+00 E= 3.186915D-01
MO Center= 4.2D-02, 3.1D-07, -5.1D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.108170 1 La fxxz 38 0.832014 1 La fxxy
33 0.814864 1 La dxz 46 -0.775075 1 La fzzz
44 -0.727486 1 La fyyz 15 0.643655 1 La pz
27 -0.462820 1 La dxz 21 0.422922 1 La dxz
45 -0.376647 1 La fyzz 63 -0.350263 2 N pz
Vector 39 Occ=0.000000D+00 E= 3.222826D-01
MO Center= 3.0D-02, -4.6D-06, -5.1D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.026367 1 La fxxy 45 -0.875803 1 La fyzz
14 0.840814 1 La py 32 0.825628 1 La dxy
43 -0.828173 1 La fyyy 39 -0.799687 1 La fxxz
26 -0.499104 1 La dxy 20 0.461620 1 La dxy
11 -0.357094 1 La py 46 0.356575 1 La fzzz
Vector 40 Occ=0.000000D+00 E= 4.213162D-01
MO Center= -3.6D-01, 4.5D-06, -6.2D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.415598 1 La s 31 -2.377934 1 La dxx
28 -2.352776 1 La dyy 30 -1.713372 1 La dzz
4 -1.602028 1 La s 56 -1.558518 2 N s
25 1.327889 1 La dxx 60 1.210580 2 N s
19 -1.148985 1 La dxx 57 0.783636 2 N px
Vector 41 Occ=0.000000D+00 E= 4.307480D-01
MO Center= -1.9D-02, 1.8D-06, -5.3D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.267998 1 La dyz 23 -1.650708 1 La dyz
35 -1.076176 1 La dyz 28 1.055732 1 La dyy
30 -1.050403 1 La dzz 22 -0.767135 1 La dyy
24 0.765772 1 La dzz 34 -0.499023 1 La dyy
36 0.500349 1 La dzz 74 0.040847 2 N dyz
Vector 42 Occ=0.000000D+00 E= 4.317729D-01
MO Center= -5.0D-02, 1.2D-07, -5.3D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.019531 1 La dyz 30 1.699607 1 La dzz
23 -1.469792 1 La dyz 5 -1.303051 1 La s
35 -0.957659 1 La dyz 24 -0.947184 1 La dzz
31 0.722301 1 La dxx 34 0.667277 1 La dyy
22 0.636707 1 La dyy 56 0.531891 2 N s
Vector 43 Occ=0.000000D+00 E= 4.603951D-01
MO Center= 5.4D-02, 1.9D-07, -5.1D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.021835 1 La dxz 21 -2.063753 1 La dxz
33 -1.483592 1 La dxz 26 1.192927 1 La dxy
20 -0.814704 1 La dxy 32 -0.585678 1 La dxy
39 0.487303 1 La fxxz 15 0.377076 1 La pz
46 -0.257087 1 La fzzz 44 -0.253149 1 La fyyz
Vector 44 Occ=0.000000D+00 E= 4.631902D-01
MO Center= 5.3D-02, -2.9D-06, -5.1D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 3.045496 1 La dxy 20 -2.055886 1 La dxy
32 -1.503066 1 La dxy 27 -1.202238 1 La dxz
21 0.811582 1 La dxz 33 0.593348 1 La dxz
38 0.520863 1 La fxxy 14 0.435507 1 La py
45 -0.294805 1 La fyzz 43 -0.290590 1 La fyyy
Vector 45 Occ=0.000000D+00 E= 5.617974D-01
MO Center= 1.5D+00, 8.2D-06, -1.2D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -7.625716 2 N s 56 7.306728 2 N s
13 5.619653 1 La px 52 -3.118846 2 N s
4 2.587485 1 La s 42 -2.485332 1 La fxzz
40 -2.465587 1 La fxyy 10 -2.288546 1 La px
16 2.194320 1 La px 31 1.958291 1 La dxx
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 La -0.054053 0.000000 -0.010000 -0.000011 0.000010 -0.000022
2 N 3.783442 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 239.7 date: Sat Aug 15 02:28:15 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=La1N1 charge=1 mult=2
Caching 1-el integrals
Total DFT energy = -85.973323673858
One electron energy = -163.088274389560
Coulomb energy = 68.022145402001
Exchange-Corr. energy = -10.920212026630
Nuclear repulsion energy = 20.013017340331
Numeric. integr. density = 16.999998083748
Total iterative time = 4.9s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 2 Occ=1.000000D+00 E=-1.642791D+00
MO Center= -2.4D-02, -8.8D-11, 3.7D-11, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.049039 1 La s 3 -0.978699 1 La s
1 -0.482092 1 La s 4 -0.352796 1 La s
Vector 3 Occ=1.000000D+00 E=-1.036164D+00
MO Center= 2.8D-01, -1.3D-09, 5.0D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.470876 1 La px 7 0.307016 1 La px
52 0.197100 2 N s 56 0.101914 2 N s
13 0.073586 1 La px 48 -0.067709 2 N s
53 -0.061741 2 N px 40 0.049786 1 La fxyy
47 -0.045087 2 N s 2 0.043865 1 La s
Vector 4 Occ=1.000000D+00 E=-1.023090D+00
MO Center= -3.1D-02, 1.9D-09, -7.5D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.472968 1 La py 8 0.322776 1 La py
12 -0.186684 1 La pz 14 0.164007 1 La py
9 -0.127402 1 La pz 15 -0.064735 1 La pz
Vector 5 Occ=1.000000D+00 E=-1.013374D+00
MO Center= -3.5D-02, -1.2D-10, 4.9D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.470620 1 La pz 9 0.323030 1 La pz
11 0.185757 1 La py 15 0.171689 1 La pz
8 0.127502 1 La py 14 0.067766 1 La py
Vector 6 Occ=1.000000D+00 E=-7.535983D-01
MO Center= 1.6D+00, -4.0D-09, 1.6D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.568881 2 N s 56 0.307417 2 N s
10 -0.253948 1 La px 3 -0.189099 1 La s
48 -0.182605 2 N s 7 -0.159792 1 La px
2 0.153448 1 La s 47 -0.120343 2 N s
19 0.100520 1 La dxx 13 -0.095038 1 La px
Vector 7 Occ=1.000000D+00 E=-4.312513D-01
MO Center= 1.6D+00, -1.4D-08, 5.4D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.357325 2 N py 20 0.351727 1 La dxy
58 0.323200 2 N py 26 0.254766 1 La dxy
50 0.237882 2 N py 55 -0.141039 2 N pz
21 -0.138829 1 La dxz 59 -0.127570 2 N pz
27 -0.100558 1 La dxz 38 0.094953 1 La fxxy
Vector 8 Occ=1.000000D+00 E=-3.917909D-01
MO Center= 1.5D+00, -2.1D-10, -1.8D-11, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.410968 1 La dxz 55 0.329522 2 N pz
27 0.311311 1 La dxz 59 0.305701 2 N pz
51 0.223128 2 N pz 20 0.162212 1 La dxy
54 0.130065 2 N py 26 0.122877 1 La dxy
58 0.120663 2 N py 39 0.090747 1 La fxxz
Vector 9 Occ=1.000000D+00 E=-3.779864D-01
MO Center= 1.4D+00, 1.8D-08, -7.1D-09, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.368248 2 N px 19 -0.322875 1 La dxx
57 0.270728 2 N px 25 -0.263579 1 La dxx
49 0.250914 2 N px 56 0.207251 2 N s
22 0.173854 1 La dyy 3 0.169020 1 La s
24 0.165321 1 La dzz 60 0.147621 2 N s
Vector 10 Occ=0.000000D+00 E=-2.898341D-01
MO Center= -8.5D-02, -1.2D-08, 4.7D-09, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.569319 1 La dyz 29 0.485725 1 La dyz
5 -0.362608 1 La s 28 -0.344639 1 La dyy
22 -0.337168 1 La dyy 3 0.295490 1 La s
24 0.272052 1 La dzz 2 -0.221967 1 La s
30 0.175135 1 La dzz 35 0.159327 1 La dyz
Vector 11 Occ=0.000000D+00 E=-2.880023D-01
MO Center= -4.6D-02, -4.3D-09, 1.7D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.689305 1 La dyz 29 0.582278 1 La dyz
22 0.322123 1 La dyy 24 -0.322147 1 La dzz
28 0.272090 1 La dyy 30 -0.272153 1 La dzz
35 0.191809 1 La dyz 34 0.089624 1 La dyy
36 -0.089645 1 La dzz 41 -0.053096 1 La fxyz
Vector 12 Occ=0.000000D+00 E=-2.809264D-01
MO Center= -2.7D-01, -4.3D-09, 1.7D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.748662 1 La s 3 -0.528569 1 La s
2 0.404956 1 La s 23 0.301490 1 La dyz
30 0.279777 1 La dzz 29 0.245161 1 La dyz
24 0.224429 1 La dzz 13 -0.198846 1 La px
4 -0.180617 1 La s 1 -0.177810 1 La s
Vector 13 Occ=0.000000D+00 E=-2.376937D-01
MO Center= -2.4D-01, -9.9D-09, 3.9D-09, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.745827 1 La dxy 26 0.687968 1 La dxy
14 -0.409355 1 La py 32 0.399643 1 La dxy
11 0.299479 1 La py 21 -0.294383 1 La dxz
27 -0.271546 1 La dxz 58 -0.216482 2 N py
54 -0.181989 2 N py 15 0.161576 1 La pz
Vector 14 Occ=0.000000D+00 E=-2.247522D-01
MO Center= -2.6D-01, 2.7D-09, -8.9D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.671685 1 La dxz 27 0.633451 1 La dxz
15 -0.492399 1 La pz 33 0.431910 1 La dxz
12 0.358986 1 La pz 20 0.265119 1 La dxy
26 0.250028 1 La dxy 59 -0.221266 2 N pz
18 -0.219509 1 La pz 14 -0.194352 1 La py
Vector 15 Occ=0.000000D+00 E=-1.877245D-01
MO Center= -1.0D+00, 5.7D-09, -2.4D-09, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.678863 1 La s 60 -0.517292 2 N s
10 0.399880 1 La px 31 0.395047 1 La dxx
16 -0.371515 1 La px 61 0.237050 2 N px
57 0.229435 2 N px 30 -0.208116 1 La dzz
28 -0.199178 1 La dyy 6 0.189236 1 La s
Vector 16 Occ=0.000000D+00 E=-1.633390D-01
MO Center= 2.1D-01, 9.5D-09, -3.7D-09, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.933198 1 La py 17 0.862958 1 La py
11 -0.583038 1 La py 38 -0.430917 1 La fxxy
15 -0.368344 1 La pz 18 -0.340613 1 La pz
20 0.327453 1 La dxy 26 0.282637 1 La dxy
45 -0.265049 1 La fyzz 43 -0.259635 1 La fyyy
Vector 17 Occ=0.000000D+00 E=-1.541134D-01
MO Center= 2.9D-01, -4.7D-09, 1.8D-09, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.877706 1 La pz 15 0.806801 1 La pz
12 -0.510911 1 La pz 39 -0.422879 1 La fxxz
21 0.384208 1 La dxz 17 0.346436 1 La py
27 0.337914 1 La dxz 14 0.318443 1 La py
33 0.226764 1 La dxz 46 -0.216364 1 La fzzz
Vector 18 Occ=0.000000D+00 E=-1.012096D-01
MO Center= 1.8D+00, -2.5D-08, 9.9D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.802331 1 La s 16 1.436700 1 La px
60 -1.321247 2 N s 5 1.102659 1 La s
13 0.776961 1 La px 4 -0.597979 1 La s
36 -0.556500 1 La dzz 34 -0.521246 1 La dyy
28 -0.448416 1 La dyy 30 -0.435584 1 La dzz
Vector 19 Occ=0.000000D+00 E=-7.482190D-02
MO Center= -1.5D+00, -5.0D-09, 2.0D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.722116 1 La s 60 2.327721 2 N s
31 -2.171515 1 La dxx 16 -1.510895 1 La px
4 -1.258009 1 La s 36 -0.989491 1 La dzz
34 -0.979675 1 La dyy 25 -0.881272 1 La dxx
28 -0.721485 1 La dyy 30 -0.716964 1 La dzz
Vector 20 Occ=0.000000D+00 E=-3.925809D-02
MO Center= -4.9D-03, 3.0D-08, -1.2D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.046948 1 La dxy 33 -0.807941 1 La dxz
26 -0.736847 1 La dxy 20 -0.455694 1 La dxy
27 0.290837 1 La dxz 21 0.179865 1 La dxz
17 0.125491 1 La py 62 -0.091080 2 N py
38 -0.080124 1 La fxxy 58 -0.060445 2 N py
Vector 21 Occ=0.000000D+00 E=-3.482257D-02
MO Center= -5.4D-02, 2.0D-09, -8.0D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.111226 1 La dxz 32 0.833311 1 La dxy
27 -0.765215 1 La dxz 21 -0.457171 1 La dxz
26 -0.302034 1 La dxy 20 -0.180447 1 La dxy
18 0.159747 1 La pz 63 -0.150119 2 N pz
39 -0.089224 1 La fxxz 17 0.063052 1 La py
Vector 22 Occ=0.000000D+00 E=-3.306861D-02
MO Center= -2.8D-02, 1.5D-09, -5.8D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.518367 1 La dyz 34 0.696845 1 La dyy
36 -0.698679 1 La dzz 29 -0.590375 1 La dyz
23 -0.401361 1 La dyz 28 -0.271663 1 La dyy
30 0.270959 1 La dzz 22 -0.184398 1 La dyy
24 0.184478 1 La dzz
Vector 23 Occ=0.000000D+00 E=-3.303544D-02
MO Center= -2.5D-02, 1.9D-09, -7.2D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.394234 1 La dyz 34 -0.866700 1 La dyy
36 0.650329 1 La dzz 29 -0.542023 1 La dyz
23 -0.368312 1 La dyz 30 -0.336189 1 La dzz
28 0.253585 1 La dyy 22 0.205165 1 La dyy
24 -0.195572 1 La dzz 5 0.192477 1 La s
Vector 24 Occ=0.000000D+00 E=-4.414299D-03
MO Center= -8.4D-01, -1.4D-08, 5.6D-09, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.733713 2 N s 6 1.277224 1 La s
36 -1.220603 1 La dzz 56 -1.193443 2 N s
34 -1.181458 1 La dyy 61 -1.015045 2 N px
4 -0.910621 1 La s 25 -0.911793 1 La dxx
13 0.842659 1 La px 16 -0.577693 1 La px
Vector 25 Occ=0.000000D+00 E= 1.188041D-02
MO Center= 2.3D+00, -1.7D-08, 6.9D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.332738 1 La s 4 -3.568262 1 La s
6 3.273345 1 La s 60 -2.826715 2 N s
36 -2.495080 1 La dzz 34 -2.459482 1 La dyy
25 -2.117623 1 La dxx 61 1.974268 2 N px
31 -1.865074 1 La dxx 28 -1.547883 1 La dyy
Vector 26 Occ=0.000000D+00 E= 4.600215D-02
MO Center= 1.7D+00, -1.7D-07, 6.6D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -2.389856 2 N py 32 2.307561 1 La dxy
17 1.454254 1 La py 63 0.943293 2 N pz
33 -0.910811 1 La dxz 14 -0.581513 1 La py
18 -0.574004 1 La pz 58 0.457470 2 N py
11 0.303673 1 La py 26 -0.285125 1 La dxy
Vector 27 Occ=0.000000D+00 E= 5.241889D-02
MO Center= 1.2D+00, 1.8D-07, -7.2D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.694946 1 La s 6 5.706053 1 La s
4 -4.790960 1 La s 34 -3.550560 1 La dyy
36 -3.559687 1 La dzz 60 -2.807612 2 N s
31 -2.491810 1 La dxx 28 -2.362224 1 La dyy
30 -2.359024 1 La dzz 25 -2.113927 1 La dxx
Vector 28 Occ=0.000000D+00 E= 5.360696D-02
MO Center= 1.7D+00, -6.9D-10, 3.2D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 -2.397790 2 N pz 33 2.260038 1 La dxz
18 1.451111 1 La pz 62 -0.946424 2 N py
32 0.892052 1 La dxy 15 -0.646875 1 La pz
17 0.572764 1 La py 59 0.493882 2 N pz
12 0.331115 1 La pz 27 -0.286602 1 La dxz
Vector 29 Occ=0.000000D+00 E= 6.693890D-02
MO Center= 2.5D-02, 5.1D-08, -2.0D-08, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.750365 1 La py 11 -2.959041 1 La py
15 -2.664482 1 La pz 38 -2.334965 1 La fxxy
45 -2.166899 1 La fyzz 43 -2.151822 1 La fyyy
12 1.167983 1 La pz 39 0.921650 1 La fxxz
46 0.858773 1 La fzzz 44 0.827078 1 La fyyz
Vector 30 Occ=0.000000D+00 E= 6.993444D-02
MO Center= 2.5D-02, -3.0D-08, 1.2D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.688727 2 N s 31 -5.281302 1 La dxx
5 4.642720 1 La s 4 -4.112626 1 La s
16 -3.439035 1 La px 6 3.317893 1 La s
56 -2.975817 2 N s 34 -2.343560 1 La dyy
36 -2.340445 1 La dzz 28 -2.048235 1 La dyy
Vector 31 Occ=0.000000D+00 E= 7.204672D-02
MO Center= 5.3D-02, 1.0D-09, -1.0D-09, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.784618 1 La pz 12 -2.973154 1 La pz
14 2.677989 1 La py 39 -2.351798 1 La fxxz
46 -2.174539 1 La fzzz 44 -2.158503 1 La fyyz
11 -1.173548 1 La py 38 -0.928289 1 La fxxy
45 -0.882161 1 La fyzz 43 -0.848266 1 La fyyy
Vector 32 Occ=0.000000D+00 E= 2.372875D-01
MO Center= 1.5D-01, 7.4D-10, -3.0D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 4.240128 1 La px 5 3.185377 1 La s
60 -2.635398 2 N s 41 -2.427669 1 La fxyz
42 -2.414671 1 La fxzz 10 -1.681090 1 La px
37 -1.419090 1 La fxxx 61 0.993732 2 N px
16 0.631630 1 La px 4 -0.610605 1 La s
Vector 33 Occ=0.000000D+00 E= 2.380636D-01
MO Center= 5.6D-02, 1.8D-09, -7.1D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.754702 1 La fxyz 40 1.288283 1 La fxyy
42 -1.288920 1 La fxzz 74 0.134552 2 N dyz
73 0.062932 2 N dyy 75 -0.062950 2 N dzz
Vector 34 Occ=0.000000D+00 E= 2.411008D-01
MO Center= -2.9D-02, -1.2D-09, 5.3D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.168527 1 La fyzz 44 -0.955920 1 La fyyz
43 -0.754409 1 La fyyy 46 0.249898 1 La fzzz
15 0.129640 1 La pz 14 0.059152 1 La py
12 -0.052527 1 La pz 39 -0.034417 1 La fxxz
Vector 35 Occ=0.000000D+00 E= 2.411014D-01
MO Center= -2.9D-02, -5.7D-10, 1.8D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.215594 1 La fyyz 45 0.852613 1 La fyzz
46 -0.707312 1 La fzzz 43 -0.353184 1 La fyyy
14 0.125399 1 La py 15 -0.057099 1 La pz
11 -0.050719 1 La py 38 -0.025886 1 La fxxy
Vector 36 Occ=0.000000D+00 E= 2.469234D-01
MO Center= 7.0D-01, 2.3D-10, -7.3D-11, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 12.090754 1 La px 5 11.216240 1 La s
60 -6.920834 2 N s 10 -4.790047 1 La px
37 -4.060841 1 La fxxx 40 -3.694307 1 La fxyy
4 -2.945377 1 La s 42 -2.773523 1 La fxzz
61 2.646759 2 N px 16 1.620463 1 La px
Vector 37 Occ=0.000000D+00 E= 2.998190D-01
MO Center= -4.2D-02, -1.4D-09, 5.4D-10, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.710453 1 La s 4 -16.276656 1 La s
25 -9.244405 1 La dxx 28 -8.527725 1 La dyy
30 -8.534028 1 La dzz 34 -6.847893 1 La dyy
36 -6.839821 1 La dzz 31 -6.692709 1 La dxx
6 6.029955 1 La s 3 2.706778 1 La s
Vector 38 Occ=0.000000D+00 E= 3.029595D-01
MO Center= 5.7D-02, 1.2D-09, -4.7D-10, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.142346 1 La fxxy 39 -0.845607 1 La fxxz
32 0.811239 1 La dxy 45 -0.734204 1 La fyzz
43 -0.720504 1 La fyyy 14 0.545917 1 La py
62 -0.395127 2 N py 26 -0.387282 1 La dxy
33 -0.320206 1 La dxz 20 0.315116 1 La dxy
Vector 39 Occ=0.000000D+00 E= 3.167930D-01
MO Center= 4.9D-02, 5.8D-11, -3.7D-12, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.126922 1 La fxxz 38 0.839521 1 La fxxy
33 0.807354 1 La dxz 46 -0.747503 1 La fzzz
44 -0.737671 1 La fyyz 15 0.593865 1 La pz
27 -0.431472 1 La dxz 21 0.382731 1 La dxz
63 -0.365517 2 N pz 32 0.318671 1 La dxy
Vector 40 Occ=0.000000D+00 E= 4.193036D-01
MO Center= -3.9D-01, 1.2D-09, -4.9D-10, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.267778 1 La s 31 -2.386786 1 La dxx
28 -2.147455 1 La dyy 30 -1.877224 1 La dzz
4 -1.592682 1 La s 56 -1.416143 2 N s
25 1.386502 1 La dxx 60 1.198195 2 N s
19 -1.178506 1 La dxx 57 0.761493 2 N px
Vector 41 Occ=0.000000D+00 E= 4.294106D-01
MO Center= -2.1D-02, 2.0D-09, -7.9D-10, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.287036 1 La dyz 23 -1.664608 1 La dyz
35 -1.087661 1 La dyz 28 1.043458 1 La dyy
30 -1.038574 1 La dzz 22 -0.758631 1 La dyy
24 0.756772 1 La dzz 34 -0.495031 1 La dyy
36 0.495127 1 La dzz 74 0.051691 2 N dyz
Vector 42 Occ=0.000000D+00 E= 4.296454D-01
MO Center= -2.6D-02, 2.1D-09, -8.3D-10, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.066485 1 La dyz 23 -1.504161 1 La dyz
30 1.308684 1 La dzz 35 -0.982799 1 La dyz
28 -0.962185 1 La dyy 24 -0.893127 1 La dzz
22 0.759809 1 La dyy 34 0.541923 1 La dyy
36 -0.538070 1 La dzz 5 -0.273810 1 La s
Vector 43 Occ=0.000000D+00 E= 4.488726D-01
MO Center= 5.0D-02, -1.2D-09, 4.9D-10, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.982583 1 La dxy 20 -2.069368 1 La dxy
32 -1.473922 1 La dxy 27 -1.177243 1 La dxz
21 0.816792 1 La dxz 33 0.581766 1 La dxz
38 0.368913 1 La fxxy 14 0.291630 1 La py
43 -0.201478 1 La fyyy 45 -0.198565 1 La fyzz
Vector 44 Occ=0.000000D+00 E= 4.589040D-01
MO Center= 5.3D-02, -1.3D-09, 5.1D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.005154 1 La dxz 21 -2.069027 1 La dxz
33 -1.479044 1 La dxz 26 1.186153 1 La dxy
20 -0.816657 1 La dxy 32 -0.583788 1 La dxy
39 0.438149 1 La fxxz 15 0.347276 1 La pz
44 -0.237630 1 La fyyz 46 -0.234133 1 La fzzz
Vector 45 Occ=0.000000D+00 E= 5.444482D-01
MO Center= 1.5D+00, -1.6D-08, 6.5D-09, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 8.019921 2 N s 60 -7.843067 2 N s
13 4.971568 1 La px 52 -3.280708 2 N s
4 2.380138 1 La s 16 2.268137 1 La px
40 -2.257952 1 La fxyy 42 -2.232213 1 La fxzz
10 -2.081088 1 La px 31 2.054839 1 La dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 2 Occ=1.000000D+00 E=-1.641159D+00
MO Center= -2.5D-02, -4.3D-12, 4.0D-12, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.050262 1 La s 3 -0.983116 1 La s
1 -0.482579 1 La s 4 -0.347099 1 La s
Vector 3 Occ=1.000000D+00 E=-1.026811D+00
MO Center= 2.1D-01, -1.8D-09, 7.1D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.482654 1 La px 7 0.315939 1 La px
52 0.167435 2 N s 13 0.086614 1 La px
56 0.080273 2 N s 53 -0.058829 2 N px
48 -0.057756 2 N s 42 0.040426 1 La fxzz
40 0.038548 1 La fxyy 47 -0.038600 2 N s
Vector 4 Occ=1.000000D+00 E=-1.019083D+00
MO Center= -3.4D-02, 1.6D-09, -6.4D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.471895 1 La py 8 0.323438 1 La py
12 -0.186259 1 La pz 14 0.169441 1 La py
9 -0.127663 1 La pz 15 -0.066881 1 La pz
Vector 5 Occ=1.000000D+00 E=-1.013726D+00
MO Center= -3.5D-02, -9.0D-11, 3.7D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.470910 1 La pz 9 0.322988 1 La pz
11 0.185872 1 La py 15 0.170867 1 La pz
8 0.127486 1 La py 14 0.067441 1 La py
Vector 6 Occ=1.000000D+00 E=-7.115618D-01
MO Center= 1.6D+00, -5.2D-10, 2.0D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.560090 2 N s 56 0.323331 2 N s
10 -0.224713 1 La px 3 -0.198594 1 La s
48 -0.182562 2 N s 2 0.157373 1 La s
7 -0.143816 1 La px 47 -0.120821 2 N s
19 0.113269 1 La dxx 13 -0.105153 1 La px
Vector 7 Occ=1.000000D+00 E=-3.767015D-01
MO Center= 1.4D+00, -1.0D-11, -1.2D-10, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.452984 1 La dxz 27 0.348125 1 La dxz
55 0.311971 2 N pz 59 0.291543 2 N pz
51 0.212459 2 N pz 20 0.178796 1 La dxy
26 0.137408 1 La dxy 54 0.123138 2 N py
58 0.115074 2 N py 39 0.089375 1 La fxxz
Vector 8 Occ=1.000000D+00 E=-3.632256D-01
MO Center= 1.4D+00, 3.0D-08, -1.2D-08, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -0.352853 2 N px 19 0.343271 1 La dxx
25 0.266424 1 La dxx 57 -0.255991 2 N px
49 -0.241396 2 N px 56 -0.227916 2 N s
22 -0.190315 1 La dyy 24 -0.169235 1 La dzz
60 -0.154425 2 N s 3 -0.143282 1 La s
Vector 9 Occ=0.000000D+00 E=-3.589643D-01
MO Center= 1.3D+00, -3.2D-08, 1.3D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.506257 1 La dxy 26 0.387659 1 La dxy
54 0.290040 2 N py 58 0.274409 2 N py
21 -0.199824 1 La dxz 50 0.196430 2 N py
27 -0.153012 1 La dxz 55 -0.114481 2 N pz
59 -0.108311 2 N pz 32 0.091547 1 La dxy
Vector 10 Occ=0.000000D+00 E=-2.869576D-01
MO Center= -6.1D-02, -4.8D-09, 1.9D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.618514 1 La dyz 29 0.524529 1 La dyz
22 -0.347530 1 La dyy 28 -0.332451 1 La dyy
24 0.316903 1 La dzz 30 0.231014 1 La dzz
5 -0.215073 1 La s 3 0.171383 1 La s
35 0.171064 1 La dyz 2 -0.133080 1 La s
Vector 11 Occ=0.000000D+00 E=-2.867500D-01
MO Center= -4.8D-02, -3.5D-09, 1.4D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.690329 1 La dyz 29 0.582885 1 La dyz
22 0.321387 1 La dyy 24 -0.321460 1 La dzz
28 0.271272 1 La dyy 30 -0.271518 1 La dzz
35 0.193513 1 La dyz 34 0.090064 1 La dyy
36 -0.090142 1 La dzz 41 -0.056784 1 La fxyz
Vector 12 Occ=0.000000D+00 E=-2.810145D-01
MO Center= -3.3D-01, -4.0D-09, 1.5D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.818293 1 La s 3 -0.584947 1 La s
2 0.443899 1 La s 13 -0.236790 1 La px
30 0.235334 1 La dzz 1 -0.194830 1 La s
60 -0.193183 2 N s 4 -0.183749 1 La s
23 0.174277 1 La dyz 24 0.154775 1 La dzz
Vector 13 Occ=0.000000D+00 E=-2.219596D-01
MO Center= -2.3D-01, 4.2D-09, -1.5D-09, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.631331 1 La dxz 27 0.598166 1 La dxz
15 -0.533164 1 La pz 33 0.433734 1 La dxz
12 0.387557 1 La pz 18 -0.252751 1 La pz
20 0.249192 1 La dxy 26 0.236102 1 La dxy
59 -0.225568 2 N pz 14 -0.210444 1 La py
Vector 14 Occ=0.000000D+00 E=-2.156712D-01
MO Center= -1.9D-01, 3.0D-08, -1.2D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.610156 1 La py 20 -0.584937 1 La dxy
26 -0.552458 1 La dxy 11 -0.433403 1 La py
32 -0.408344 1 La dxy 17 0.301182 1 La py
15 -0.240835 1 La pz 21 0.230880 1 La dxz
58 0.229849 2 N py 43 -0.219211 1 La fyyy
Vector 15 Occ=0.000000D+00 E=-1.845664D-01
MO Center= -9.6D-01, -1.4D-09, 4.0D-10, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.638399 1 La s 60 -0.508489 2 N s
31 0.415332 1 La dxx 10 0.371284 1 La px
16 -0.370384 1 La px 57 0.236390 2 N px
61 0.234807 2 N px 6 0.203186 1 La s
30 -0.201841 1 La dzz 36 -0.196807 1 La dzz
Vector 16 Occ=0.000000D+00 E=-1.525826D-01
MO Center= 3.3D-01, -2.2D-09, 8.3D-10, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.881945 1 La pz 15 0.765228 1 La pz
12 -0.483385 1 La pz 39 -0.430685 1 La fxxz
21 0.407366 1 La dxz 27 0.361928 1 La dxz
17 0.348134 1 La py 14 0.302058 1 La py
33 0.253807 1 La dxz 63 -0.234956 2 N pz
Vector 17 Occ=0.000000D+00 E=-1.496842D-01
MO Center= 4.1D-01, -3.1D-09, 1.3D-09, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.875797 1 La py 14 0.792379 1 La py
11 -0.482960 1 La py 38 -0.472895 1 La fxxy
20 0.432750 1 La dxy 26 0.383701 1 La dxy
18 -0.345705 1 La pz 32 0.315183 1 La dxy
15 -0.312781 1 La pz 62 -0.289502 2 N py
Vector 18 Occ=0.000000D+00 E=-9.565982D-02
MO Center= 1.8D+00, 9.4D-09, -3.7D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.206847 1 La s 16 1.376976 1 La px
60 -1.324108 2 N s 5 1.228273 1 La s
13 0.782235 1 La px 4 -0.737993 1 La s
34 -0.654746 1 La dyy 36 -0.644950 1 La dzz
30 -0.522377 1 La dzz 28 -0.513920 1 La dyy
Vector 19 Occ=0.000000D+00 E=-7.408055D-02
MO Center= -1.5D+00, 3.5D-09, -1.3D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.483674 1 La s 60 2.652054 2 N s
31 -2.210798 1 La dxx 16 -1.733201 1 La px
4 -1.154298 1 La s 34 -0.902835 1 La dyy
36 -0.897423 1 La dzz 5 -0.860115 1 La s
25 -0.846504 1 La dxx 13 -0.762589 1 La px
Vector 20 Occ=0.000000D+00 E=-3.486849D-02
MO Center= -8.8D-02, 2.4D-08, -9.6D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.150778 1 La dxz 32 0.848912 1 La dxy
27 -0.768997 1 La dxz 21 -0.456693 1 La dxz
26 -0.303523 1 La dxy 63 -0.189903 2 N pz
18 0.181831 1 La pz 20 -0.180257 1 La dxy
39 -0.105249 1 La fxxz 15 0.088758 1 La pz
Vector 21 Occ=0.000000D+00 E=-3.277316D-02
MO Center= -2.8D-02, -2.2D-08, 8.5D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.506952 1 La dyz 34 0.704971 1 La dyy
36 -0.704933 1 La dzz 29 -0.588156 1 La dyz
23 -0.396937 1 La dyz 28 -0.275146 1 La dyy
30 0.275141 1 La dzz 22 -0.185683 1 La dyy
24 0.185677 1 La dzz
Vector 22 Occ=0.000000D+00 E=-3.209458D-02
MO Center= -2.9D-02, 1.0D-07, -4.0D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.408746 1 La dyz 36 0.756494 1 La dzz
34 -0.749233 1 La dyy 29 -0.548894 1 La dyz
23 -0.370905 1 La dyz 28 0.317951 1 La dyy
30 -0.268739 1 La dzz 22 0.204107 1 La dyy
24 -0.192317 1 La dzz 5 -0.120099 1 La s
Vector 23 Occ=0.000000D+00 E=-3.085189D-02
MO Center= -1.2D-01, -1.2D-07, 4.8D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.168570 1 La dxy 33 -0.855939 1 La dxz
26 -0.757823 1 La dxy 20 -0.457667 1 La dxy
27 0.299114 1 La dxz 62 -0.209774 2 N py
17 0.187460 1 La py 21 0.180641 1 La dxz
38 -0.119963 1 La fxxy 14 0.113643 1 La py
Vector 24 Occ=0.000000D+00 E=-2.946633D-03
MO Center= -8.0D-01, 1.4D-08, -5.3D-09, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.555128 1 La s 36 -1.405557 1 La dzz
34 -1.350149 1 La dyy 60 1.329660 2 N s
56 -1.116408 2 N s 4 -1.097949 1 La s
25 -1.035294 1 La dxx 61 -0.916001 2 N px
13 0.895277 1 La px 10 -0.581325 1 La px
Vector 25 Occ=0.000000D+00 E= 1.473993D-02
MO Center= 2.3D+00, 2.7D-09, -1.0D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.772472 1 La s 4 -3.823149 1 La s
6 3.471135 1 La s 60 -2.651111 2 N s
34 -2.594810 1 La dyy 36 -2.582443 1 La dzz
25 -2.186764 1 La dxx 31 -2.187560 1 La dxx
61 1.984288 2 N px 28 -1.680779 1 La dyy
Vector 26 Occ=0.000000D+00 E= 5.464115D-02
MO Center= 1.2D+00, 1.3D-07, -5.0D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.707457 1 La s 6 5.773049 1 La s
4 -4.926018 1 La s 34 -3.595725 1 La dyy
36 -3.588536 1 La dzz 31 -2.763014 1 La dxx
28 -2.438491 1 La dyy 30 -2.440576 1 La dzz
60 -2.306115 2 N s 25 -2.133258 1 La dxx
Vector 27 Occ=0.000000D+00 E= 5.571436D-02
MO Center= 1.7D+00, -5.3D-10, 1.5D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 -2.379520 2 N pz 33 2.205412 1 La dxz
18 1.471732 1 La pz 62 -0.939182 2 N py
15 -0.919531 1 La pz 32 0.870466 1 La dxy
17 0.580871 1 La py 59 0.512340 2 N pz
12 0.450745 1 La pz 14 -0.362848 1 La py
Vector 28 Occ=0.000000D+00 E= 5.985824D-02
MO Center= 1.6D+00, -1.3D-07, 5.0D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -2.298688 2 N py 32 2.101741 1 La dxy
14 -1.712218 1 La py 17 1.536699 1 La py
63 0.907256 2 N pz 33 -0.829520 1 La dxz
11 0.798564 1 La py 15 0.675944 1 La pz
18 -0.606535 1 La pz 43 0.564704 1 La fyyy
Vector 29 Occ=0.000000D+00 E= 7.028700D-02
MO Center= 3.0D-01, 4.9D-08, -1.9D-08, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.551442 1 La py 11 -2.862819 1 La py
15 -2.589313 1 La pz 38 -2.311268 1 La fxxy
45 -2.090109 1 La fyzz 43 -2.079036 1 La fyyy
12 1.131469 1 La pz 39 0.913464 1 La fxxz
32 0.868749 1 La dxy 62 -0.853140 2 N py
Vector 30 Occ=0.000000D+00 E= 7.137226D-02
MO Center= 1.1D-01, -1.2D-09, 7.7D-10, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.753791 1 La pz 12 -2.957817 1 La pz
14 2.669124 1 La py 39 -2.350119 1 La fxxz
46 -2.161320 1 La fzzz 44 -2.150557 1 La fyyz
11 -1.168939 1 La py 38 -0.928789 1 La fxxy
45 -0.870186 1 La fyzz 43 -0.847396 1 La fyyy
Vector 31 Occ=0.000000D+00 E= 7.452981D-02
MO Center= 1.6D-01, -7.0D-08, 2.7D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 8.007820 2 N s 31 -5.042508 1 La dxx
5 3.774263 1 La s 4 -3.741206 1 La s
16 -3.544544 1 La px 56 -3.218310 2 N s
6 2.900289 1 La s 34 -2.091553 1 La dyy
36 -2.081908 1 La dzz 28 -1.864604 1 La dyy
Vector 32 Occ=0.000000D+00 E= 2.413151D-01
MO Center= -2.8D-02, 1.3D-09, -5.1D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.163902 1 La fyyz 45 0.957900 1 La fyzz
46 -0.690217 1 La fzzz 43 -0.398727 1 La fyyy
14 0.111955 1 La py 11 -0.046191 1 La py
15 -0.043800 1 La pz 38 0.041262 1 La fxxy
32 0.032162 1 La dxy
Vector 33 Occ=0.000000D+00 E= 2.413462D-01
MO Center= -2.8D-02, 1.2D-09, -4.9D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.118153 1 La fyzz 44 -1.074034 1 La fyyz
43 -0.735958 1 La fyyy 46 0.282600 1 La fzzz
15 0.103200 1 La pz 39 0.045652 1 La fxxz
12 -0.042618 1 La pz 14 0.040940 1 La py
33 0.031771 1 La dxz
Vector 34 Occ=0.000000D+00 E= 2.465326D-01
MO Center= 4.2D-02, -1.7D-09, 6.8D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.768850 1 La fxyz 40 1.291756 1 La fxyy
42 -1.292918 1 La fxzz 74 0.116832 2 N dyz
73 0.054513 2 N dyy 75 -0.054553 2 N dzz
23 0.037078 1 La dyz
Vector 35 Occ=0.000000D+00 E= 2.468783D-01
MO Center= 9.8D-02, -1.7D-09, 6.7D-10, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.926333 1 La s 13 3.524236 1 La px
41 2.482936 1 La fxyz 40 -2.275813 1 La fxyy
60 -2.132426 2 N s 10 -1.398004 1 La px
37 -1.178093 1 La fxxx 4 -1.147554 1 La s
61 0.804680 2 N px 30 -0.598818 1 La dzz
Vector 36 Occ=0.000000D+00 E= 2.504114D-01
MO Center= 6.9D-01, -1.2D-09, 4.7D-10, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 12.591346 1 La s 13 12.164340 1 La px
60 -7.066112 2 N s 10 -4.822794 1 La px
37 -4.102237 1 La fxxx 42 -3.630775 1 La fxzz
4 -3.543670 1 La s 40 -2.857743 1 La fxyy
61 2.686142 2 N px 28 -1.814571 1 La dyy
Vector 37 Occ=0.000000D+00 E= 3.018008D-01
MO Center= 2.6D-03, 1.7D-09, -6.6D-10, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.090519 1 La s 4 -16.081588 1 La s
25 -9.177572 1 La dxx 28 -8.440159 1 La dyy
30 -8.436936 1 La dzz 34 -6.768850 1 La dyy
36 -6.771475 1 La dzz 31 -6.662515 1 La dxx
6 5.977537 1 La s 3 2.664355 1 La s
Vector 38 Occ=0.000000D+00 E= 3.178963D-01
MO Center= 4.5D-02, 1.3D-10, -3.3D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.110291 1 La fxxz 38 0.832837 1 La fxxy
33 0.812674 1 La dxz 46 -0.771839 1 La fzzz
44 -0.723688 1 La fyyz 15 0.633365 1 La pz
27 -0.458027 1 La dxz 21 0.416329 1 La dxz
45 -0.376177 1 La fyzz 63 -0.352290 2 N pz
Vector 39 Occ=0.000000D+00 E= 3.215099D-01
MO Center= 3.3D-02, -2.7D-09, 1.1D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.028340 1 La fxxy 45 -0.873182 1 La fyzz
14 0.831454 1 La py 32 0.823422 1 La dxy
43 -0.825027 1 La fyyy 39 -0.800488 1 La fxxz
26 -0.494189 1 La dxy 20 0.454896 1 La dxy
46 0.355660 1 La fzzz 11 -0.353291 1 La py
Vector 40 Occ=0.000000D+00 E= 4.207225D-01
MO Center= -3.7D-01, 1.8D-09, -7.2D-10, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.396720 1 La s 31 -2.384768 1 La dxx
28 -2.340455 1 La dyy 30 -1.724739 1 La dzz
4 -1.628437 1 La s 56 -1.550234 2 N s
25 1.308906 1 La dxx 60 1.249853 2 N s
19 -1.150575 1 La dxx 22 0.763702 1 La dyy
Vector 41 Occ=0.000000D+00 E= 4.305317D-01
MO Center= -1.8D-02, 1.7D-09, -6.6D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.268384 1 La dyz 23 -1.650677 1 La dyz
35 -1.076502 1 La dyz 28 1.055659 1 La dyy
30 -1.050474 1 La dzz 22 -0.766974 1 La dyy
24 0.765642 1 La dzz 34 -0.499103 1 La dyy
36 0.500398 1 La dzz 74 0.040962 2 N dyz
Vector 42 Occ=0.000000D+00 E= 4.315218D-01
MO Center= -4.7D-02, 7.6D-10, -3.2D-10, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.025967 1 La dyz 30 1.679511 1 La dzz
23 -1.474206 1 La dyz 5 -1.247900 1 La s
35 -0.960874 1 La dyz 24 -0.944641 1 La dzz
31 0.696543 1 La dxx 34 0.663271 1 La dyy
22 0.644211 1 La dyy 56 0.509743 2 N s
Vector 43 Occ=0.000000D+00 E= 4.601820D-01
MO Center= 5.3D-02, -6.4D-10, 2.7D-10, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.019687 1 La dxz 21 -2.065724 1 La dxz
33 -1.486263 1 La dxz 26 1.192035 1 La dxy
20 -0.815453 1 La dxy 32 -0.586711 1 La dxy
39 0.477457 1 La fxxz 15 0.369544 1 La pz
46 -0.251623 1 La fzzz 44 -0.247721 1 La fyyz
Vector 44 Occ=0.000000D+00 E= 4.629913D-01
MO Center= 5.2D-02, -8.2D-10, 3.2D-10, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 3.043199 1 La dxy 20 -2.057965 1 La dxy
32 -1.505629 1 La dxy 27 -1.201312 1 La dxz
21 0.812390 1 La dxz 33 0.594350 1 La dxz
38 0.511013 1 La fxxy 14 0.427295 1 La py
45 -0.288972 1 La fyzz 43 -0.284797 1 La fyyy
Vector 45 Occ=0.000000D+00 E= 5.613091D-01
MO Center= 1.5D+00, 1.4D-09, -5.5D-10, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -7.578597 2 N s 56 7.196130 2 N s
13 5.709197 1 La px 52 -3.087997 2 N s
4 2.564558 1 La s 42 -2.520116 1 La fxzz
40 -2.500300 1 La fxyy 10 -2.320555 1 La px
16 2.181459 1 La px 31 1.925839 1 La dxx
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 La -0.054053 0.000000 0.000000 -0.002579 0.000000 0.000000
2 N 3.793442 0.000000 0.000000 0.002579 -0.000000 -0.000000
atom: 2 xyz: 1(-) wall time: 248.7 date: Sat Aug 15 02:28:24 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=La1N1 charge=1 mult=2
Caching 1-el integrals
Total DFT energy = -85.973323935157
One electron energy = -163.289402163538
Coulomb energy = 68.123063290672
Exchange-Corr. energy = -10.924577395925
Nuclear repulsion energy = 20.117592333635
Numeric. integr. density = 17.000001171731
Total iterative time = 4.7s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 2 Occ=1.000000D+00 E=-1.642290D+00
MO Center= -2.2D-02, -9.3D-11, 4.0D-11, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.048635 1 La s 3 -0.978328 1 La s
1 -0.481909 1 La s 4 -0.352453 1 La s
Vector 3 Occ=1.000000D+00 E=-1.037746D+00
MO Center= 2.9D-01, -1.1D-09, 4.4D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.468888 1 La px 7 0.305671 1 La px
52 0.201076 2 N s 56 0.102343 2 N s
13 0.071684 1 La px 48 -0.069006 2 N s
53 -0.063034 2 N px 40 0.049466 1 La fxyy
2 0.047379 1 La s 47 -0.045953 2 N s
Vector 4 Occ=1.000000D+00 E=-1.022477D+00
MO Center= -3.1D-02, 1.8D-09, -7.0D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.472878 1 La py 8 0.322692 1 La py
12 -0.186648 1 La pz 14 0.163842 1 La py
9 -0.127369 1 La pz 15 -0.064670 1 La pz
Vector 5 Occ=1.000000D+00 E=-1.012723D+00
MO Center= -3.4D-02, -1.3D-10, 4.9D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.470527 1 La pz 9 0.322954 1 La pz
11 0.185720 1 La py 15 0.171571 1 La pz
8 0.127472 1 La py 14 0.067720 1 La py
Vector 6 Occ=1.000000D+00 E=-7.529760D-01
MO Center= 1.5D+00, -4.1D-09, 1.6D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.567857 2 N s 56 0.305232 2 N s
10 -0.258012 1 La px 3 -0.190413 1 La s
48 -0.182161 2 N s 7 -0.162011 1 La px
2 0.155351 1 La s 47 -0.120035 2 N s
19 0.101915 1 La dxx 13 -0.095204 1 La px
Vector 7 Occ=1.000000D+00 E=-4.330269D-01
MO Center= 1.6D+00, -1.4D-08, 5.5D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.357399 2 N py 20 0.352800 1 La dxy
58 0.322676 2 N py 26 0.253524 1 La dxy
50 0.237786 2 N py 55 -0.141068 2 N pz
21 -0.139253 1 La dxz 59 -0.127363 2 N pz
27 -0.100068 1 La dxz 38 0.097018 1 La fxxy
Vector 8 Occ=1.000000D+00 E=-3.934083D-01
MO Center= 1.5D+00, -2.3D-10, -1.6D-11, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.411266 1 La dxz 55 0.329820 2 N pz
27 0.309431 1 La dxz 59 0.305399 2 N pz
51 0.223228 2 N pz 20 0.162330 1 La dxy
54 0.130182 2 N py 26 0.122135 1 La dxy
58 0.120543 2 N py 39 0.093007 1 La fxxz
Vector 9 Occ=1.000000D+00 E=-3.786724D-01
MO Center= 1.4D+00, 1.9D-08, -7.2D-09, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.368338 2 N px 19 -0.324524 1 La dxx
57 0.269366 2 N px 25 -0.263291 1 La dxx
49 0.250964 2 N px 56 0.210433 2 N s
22 0.174472 1 La dyy 3 0.167536 1 La s
24 0.165902 1 La dzz 60 0.148186 2 N s
Vector 10 Occ=0.000000D+00 E=-2.893957D-01
MO Center= -8.5D-02, -1.2D-08, 4.9D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.567918 1 La dyz 29 0.485158 1 La dyz
5 -0.366539 1 La s 28 -0.344020 1 La dyy
22 -0.336037 1 La dyy 3 0.297009 1 La s
24 0.271737 1 La dzz 2 -0.223235 1 La s
30 0.175183 1 La dzz 35 0.159622 1 La dyz
Vector 11 Occ=0.000000D+00 E=-2.875459D-01
MO Center= -4.5D-02, -4.4D-09, 1.7D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.688692 1 La dyz 29 0.582453 1 La dyz
22 0.321819 1 La dyy 24 -0.321845 1 La dzz
28 0.272150 1 La dyy 30 -0.272220 1 La dzz
35 0.192442 1 La dyz 34 0.089914 1 La dyy
36 -0.089937 1 La dzz 41 -0.051901 1 La fxyz
Vector 12 Occ=0.000000D+00 E=-2.805011D-01
MO Center= -2.7D-01, -4.5D-09, 1.7D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.751660 1 La s 3 -0.527536 1 La s
2 0.404485 1 La s 23 0.302825 1 La dyz
30 0.278881 1 La dzz 29 0.246571 1 La dyz
24 0.224082 1 La dzz 13 -0.198239 1 La px
4 -0.182531 1 La s 1 -0.177607 1 La s
Vector 13 Occ=0.000000D+00 E=-2.366046D-01
MO Center= -2.5D-01, -1.0D-08, 3.9D-09, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.742933 1 La dxy 26 0.687637 1 La dxy
14 -0.412270 1 La py 32 0.402711 1 La dxy
11 0.302626 1 La py 21 -0.293241 1 La dxz
27 -0.271415 1 La dxz 58 -0.216937 2 N py
54 -0.181566 2 N py 15 0.162727 1 La pz
Vector 14 Occ=0.000000D+00 E=-2.237350D-01
MO Center= -2.7D-01, 2.7D-09, -8.8D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.668276 1 La dxz 27 0.632536 1 La dxz
15 -0.494936 1 La pz 33 0.434922 1 La dxz
12 0.362009 1 La pz 20 0.263773 1 La dxy
26 0.249666 1 La dxy 18 -0.223556 1 La pz
59 -0.220805 2 N pz 14 -0.195353 1 La py
Vector 15 Occ=0.000000D+00 E=-1.865133D-01
MO Center= -1.0D+00, 4.8D-09, -2.1D-09, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.677313 1 La s 60 -0.516006 2 N s
10 0.399653 1 La px 31 0.393659 1 La dxx
16 -0.379272 1 La px 61 0.237563 2 N px
57 0.229795 2 N px 30 -0.207502 1 La dzz
28 -0.198576 1 La dyy 6 0.192003 1 La s
Vector 16 Occ=0.000000D+00 E=-1.629085D-01
MO Center= 2.2D-01, 1.0D-08, -4.1D-09, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.930429 1 La py 17 0.864248 1 La py
11 -0.580363 1 La py 38 -0.432289 1 La fxxy
15 -0.367249 1 La pz 18 -0.341121 1 La pz
20 0.330700 1 La dxy 26 0.287936 1 La dxy
45 -0.263866 1 La fyzz 43 -0.258438 1 La fyyy
Vector 17 Occ=0.000000D+00 E=-1.535744D-01
MO Center= 3.0D-01, -4.9D-09, 1.9D-09, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.879085 1 La pz 15 0.803372 1 La pz
12 -0.507550 1 La pz 39 -0.424510 1 La fxxz
21 0.387519 1 La dxz 17 0.346979 1 La py
27 0.343464 1 La dxz 14 0.317089 1 La py
33 0.237121 1 La dxz 46 -0.214859 1 La fzzz
Vector 18 Occ=0.000000D+00 E=-1.008716D-01
MO Center= 1.8D+00, -2.5D-08, 1.0D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.834263 1 La s 16 1.425942 1 La px
60 -1.313216 2 N s 5 1.105885 1 La s
13 0.778313 1 La px 4 -0.605172 1 La s
36 -0.568027 1 La dzz 34 -0.532697 1 La dyy
28 -0.454738 1 La dyy 30 -0.441856 1 La dzz
Vector 19 Occ=0.000000D+00 E=-7.449847D-02
MO Center= -1.5D+00, -5.8D-09, 2.3D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.709181 1 La s 60 2.354581 2 N s
31 -2.184379 1 La dxx 16 -1.524186 1 La px
4 -1.258329 1 La s 36 -0.983876 1 La dzz
34 -0.974036 1 La dyy 25 -0.882875 1 La dxx
28 -0.720242 1 La dyy 30 -0.715698 1 La dzz
Vector 20 Occ=0.000000D+00 E=-3.925016D-02
MO Center= -2.5D-03, 3.2D-08, -1.2D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.041936 1 La dxy 33 -0.805961 1 La dxz
26 -0.736976 1 La dxy 20 -0.456530 1 La dxy
27 0.290888 1 La dxz 21 0.180194 1 La dxz
17 0.121560 1 La py 62 -0.087520 2 N py
38 -0.080092 1 La fxxy 58 -0.058059 2 N py
Vector 21 Occ=0.000000D+00 E=-3.478881D-02
MO Center= -5.2D-02, 1.2D-09, -4.8D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.106062 1 La dxz 32 0.831272 1 La dxy
27 -0.765633 1 La dxz 21 -0.458179 1 La dxz
26 -0.302199 1 La dxy 20 -0.180845 1 La dxy
18 0.155681 1 La pz 63 -0.146280 2 N pz
39 -0.088959 1 La fxxz 17 0.061448 1 La py
Vector 22 Occ=0.000000D+00 E=-3.289307D-02
MO Center= -2.8D-02, 2.4D-09, -9.6D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.510776 1 La dyz 34 0.701745 1 La dyy
36 -0.702383 1 La dzz 29 -0.588334 1 La dyz
23 -0.399262 1 La dyz 28 -0.273528 1 La dyy
30 0.273280 1 La dzz 22 -0.185520 1 La dyy
24 0.185547 1 La dzz
Vector 23 Occ=0.000000D+00 E=-3.286232D-02
MO Center= -2.5D-02, 2.2D-09, -8.3D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.402850 1 La dyz 34 -0.863859 1 La dyy
36 0.645571 1 La dzz 29 -0.546219 1 La dyz
23 -0.370499 1 La dyz 30 -0.335737 1 La dzz
28 0.251987 1 La dyy 22 0.204139 1 La dyy
5 0.193780 1 La s 24 -0.194496 1 La dzz
Vector 24 Occ=0.000000D+00 E=-3.959745D-03
MO Center= -8.4D-01, -1.4D-08, 5.5D-09, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.889785 2 N s 6 1.248375 1 La s
56 -1.229625 2 N s 36 -1.186896 1 La dzz
34 -1.148837 1 La dyy 61 -1.088171 2 N px
25 -0.882149 1 La dxx 4 -0.873139 1 La s
13 0.790301 1 La px 16 -0.633932 1 La px
Vector 25 Occ=0.000000D+00 E= 1.193824D-02
MO Center= 2.3D+00, -1.9D-08, 7.5D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.364043 1 La s 4 -3.612612 1 La s
6 3.314407 1 La s 60 -2.771254 2 N s
36 -2.534731 1 La dzz 34 -2.498094 1 La dyy
25 -2.154167 1 La dxx 61 1.951549 2 N px
31 -1.876270 1 La dxx 28 -1.553189 1 La dyy
Vector 26 Occ=0.000000D+00 E= 4.598342D-02
MO Center= 1.6D+00, -1.7D-07, 6.8D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -2.399989 2 N py 32 2.319601 1 La dxy
17 1.472931 1 La py 63 0.947293 2 N pz
33 -0.915563 1 La dxz 14 -0.628637 1 La py
18 -0.581376 1 La pz 58 0.458607 2 N py
11 0.325749 1 La py 26 -0.289561 1 La dxy
Vector 27 Occ=0.000000D+00 E= 5.241973D-02
MO Center= 1.2D+00, 1.9D-07, -7.3D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.686071 1 La s 6 5.671732 1 La s
4 -4.753810 1 La s 34 -3.528593 1 La dyy
36 -3.537772 1 La dzz 60 -2.884945 2 N s
31 -2.450046 1 La dxx 28 -2.351273 1 La dyy
30 -2.348007 1 La dzz 25 -2.099145 1 La dxx
Vector 28 Occ=0.000000D+00 E= 5.358964D-02
MO Center= 1.7D+00, -7.2D-10, 2.9D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 -2.407616 2 N pz 33 2.272262 1 La dxz
18 1.469705 1 La pz 62 -0.950303 2 N py
32 0.896878 1 La dxy 15 -0.695890 1 La pz
17 0.580103 1 La py 59 0.495026 2 N pz
12 0.353950 1 La pz 27 -0.291526 1 La dxz
Vector 29 Occ=0.000000D+00 E= 6.735894D-02
MO Center= 3.5D-02, 4.7D-08, -1.8D-08, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.754769 1 La py 11 -2.959834 1 La py
15 -2.666237 1 La pz 38 -2.340394 1 La fxxy
45 -2.167709 1 La fyzz 43 -2.152615 1 La fyyy
12 1.168303 1 La pz 39 0.923799 1 La fxxz
46 0.859111 1 La fzzz 44 0.827340 1 La fyyz
Vector 30 Occ=0.000000D+00 E= 7.069790D-02
MO Center= 2.9D-03, -2.5D-08, 1.1D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.664753 2 N s 31 -5.300189 1 La dxx
5 4.701994 1 La s 4 -4.135701 1 La s
16 -3.418522 1 La px 6 3.347574 1 La s
56 -2.973965 2 N s 34 -2.358474 1 La dyy
36 -2.355253 1 La dzz 28 -2.069692 1 La dyy
Vector 31 Occ=0.000000D+00 E= 7.249151D-02
MO Center= 6.4D-02, 9.5D-10, -1.3D-09, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.788355 1 La pz 12 -2.973643 1 La pz
14 2.679485 1 La py 39 -2.356743 1 La fxxz
46 -2.175185 1 La fzzz 44 -2.159104 1 La fyyz
11 -1.173750 1 La py 38 -0.930248 1 La fxxy
45 -0.882456 1 La fyzz 43 -0.848511 1 La fyyy
Vector 32 Occ=0.000000D+00 E= 2.373904D-01
MO Center= 1.4D-01, 6.8D-10, -2.7D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.995366 1 La px 5 2.941986 1 La s
60 -2.495974 2 N s 41 -2.445644 1 La fxyz
42 -2.357896 1 La fxzz 10 -1.582644 1 La px
37 -1.334500 1 La fxxx 61 0.939196 2 N px
16 0.594754 1 La px 4 -0.535452 1 La s
Vector 33 Occ=0.000000D+00 E= 2.381046D-01
MO Center= 5.7D-02, 1.5D-09, -6.2D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.751845 1 La fxyz 40 1.287501 1 La fxyy
42 -1.289004 1 La fxzz 74 0.135604 2 N dyz
73 0.063461 2 N dyy 75 -0.063502 2 N dzz
Vector 34 Occ=0.000000D+00 E= 2.415400D-01
MO Center= -2.9D-02, -9.5D-10, 4.1D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.157870 1 La fyzz 44 -0.983234 1 La fyyz
43 -0.749970 1 La fyyy 46 0.258554 1 La fzzz
15 0.130879 1 La pz 14 0.057743 1 La py
12 -0.053021 1 La pz 39 -0.035394 1 La fxxz
Vector 35 Occ=0.000000D+00 E= 2.415407D-01
MO Center= -2.9D-02, -4.7D-10, 1.6D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.203669 1 La fyyz 45 0.879337 1 La fyzz
46 -0.704145 1 La fzzz 43 -0.362435 1 La fyyy
14 0.126606 1 La py 15 -0.055806 1 La pz
11 -0.051198 1 La py 38 -0.027120 1 La fxxy
Vector 36 Occ=0.000000D+00 E= 2.477285D-01
MO Center= 7.0D-01, 2.3D-10, -7.3D-11, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 12.259417 1 La px 5 11.336663 1 La s
60 -7.016103 2 N s 10 -4.852224 1 La px
37 -4.111344 1 La fxxx 40 -3.709539 1 La fxyy
4 -2.948148 1 La s 42 -2.847299 1 La fxzz
61 2.680775 2 N px 16 1.630360 1 La px
Vector 37 Occ=0.000000D+00 E= 3.000024D-01
MO Center= -4.2D-02, -1.4D-09, 5.8D-10, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.708587 1 La s 4 -16.291204 1 La s
25 -9.270755 1 La dxx 28 -8.523437 1 La dyy
30 -8.529840 1 La dzz 34 -6.848677 1 La dyy
36 -6.840553 1 La dzz 31 -6.677573 1 La dxx
6 6.027631 1 La s 3 2.710409 1 La s
Vector 38 Occ=0.000000D+00 E= 3.044559D-01
MO Center= 5.1D-02, 1.3D-09, -5.0D-10, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.139294 1 La fxxy 39 -0.844400 1 La fxxz
32 0.816038 1 La dxy 45 -0.740478 1 La fyzz
43 -0.727286 1 La fyyy 14 0.566161 1 La py
26 -0.396776 1 La dxy 62 -0.391287 2 N py
20 0.327866 1 La dxy 33 -0.322099 1 La dxz
Vector 39 Occ=0.000000D+00 E= 3.183391D-01
MO Center= 4.4D-02, 8.1D-11, -1.0D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.123207 1 La fxxz 38 0.838052 1 La fxxy
33 0.812002 1 La dxz 46 -0.754106 1 La fzzz
44 -0.744579 1 La fyyz 15 0.614230 1 La pz
27 -0.441201 1 La dxz 21 0.396035 1 La dxz
63 -0.361533 2 N pz 32 0.320505 1 La dxy
Vector 40 Occ=0.000000D+00 E= 4.204591D-01
MO Center= -3.8D-01, 1.1D-09, -4.8D-10, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.341080 1 La s 31 -2.385282 1 La dxx
28 -2.170894 1 La dyy 30 -1.881280 1 La dzz
4 -1.550954 1 La s 25 1.429112 1 La dxx
56 -1.428754 2 N s 19 -1.181512 1 La dxx
60 1.115818 2 N s 57 0.799674 2 N px
Vector 41 Occ=0.000000D+00 E= 4.298176D-01
MO Center= -2.2D-02, 2.1D-09, -8.2D-10, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.282053 1 La dyz 23 -1.661606 1 La dyz
35 -1.085056 1 La dyz 28 1.045599 1 La dyy
30 -1.041053 1 La dzz 22 -0.760495 1 La dyy
24 0.758838 1 La dzz 34 -0.495978 1 La dyy
36 0.496164 1 La dzz 74 0.051391 2 N dyz
Vector 42 Occ=0.000000D+00 E= 4.300610D-01
MO Center= -2.7D-02, 2.1D-09, -8.6D-10, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.068838 1 La dyz 23 -1.506462 1 La dyz
30 1.323432 1 La dzz 35 -0.983713 1 La dyz
28 -0.940020 1 La dyy 24 -0.894754 1 La dzz
22 0.753422 1 La dyy 34 0.544286 1 La dyy
36 -0.531958 1 La dzz 5 -0.317708 1 La s
Vector 43 Occ=0.000000D+00 E= 4.491959D-01
MO Center= 5.4D-02, -1.3D-09, 5.1D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.986482 1 La dxy 20 -2.066025 1 La dxy
32 -1.467936 1 La dxy 27 -1.178780 1 La dxz
21 0.815470 1 La dxz 33 0.579402 1 La dxz
38 0.388433 1 La fxxy 14 0.305583 1 La py
43 -0.211901 1 La fyyy 45 -0.208958 1 La fyzz
Vector 44 Occ=0.000000D+00 E= 4.592908D-01
MO Center= 5.6D-02, -1.2D-09, 5.1D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.009454 1 La dxz 21 -2.065248 1 La dxz
33 -1.473524 1 La dxz 26 1.187847 1 La dxy
20 -0.815164 1 La dxy 32 -0.581608 1 La dxy
39 0.458128 1 La fxxz 15 0.362039 1 La pz
44 -0.248458 1 La fyyz 46 -0.244930 1 La fzzz
Vector 45 Occ=0.000000D+00 E= 5.453343D-01
MO Center= 1.5D+00, -1.7D-08, 6.7D-09, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 8.238357 2 N s 60 -7.923220 2 N s
13 4.783172 1 La px 52 -3.338256 2 N s
4 2.411771 1 La s 16 2.289313 1 La px
40 -2.189972 1 La fxyy 42 -2.163582 1 La fxzz
31 2.117859 1 La dxx 10 -2.016323 1 La px
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 2 Occ=1.000000D+00 E=-1.640606D+00
MO Center= -2.4D-02, -1.0D-11, 7.2D-12, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.049938 1 La s 3 -0.982857 1 La s
1 -0.482432 1 La s 4 -0.346757 1 La s
Vector 3 Occ=1.000000D+00 E=-1.028078D+00
MO Center= 2.1D-01, -1.6D-09, 6.2D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.480795 1 La px 7 0.314795 1 La px
52 0.171101 2 N s 13 0.085389 1 La px
56 0.080873 2 N s 53 -0.060084 2 N px
48 -0.058992 2 N s 42 0.039972 1 La fxzz
4 -0.039418 1 La s 47 -0.039430 2 N s
Vector 4 Occ=1.000000D+00 E=-1.018396D+00
MO Center= -3.3D-02, 1.4D-09, -5.5D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.471780 1 La py 8 0.323377 1 La py
12 -0.186214 1 La pz 14 0.169443 1 La py
9 -0.127639 1 La pz 15 -0.066881 1 La pz
Vector 5 Occ=1.000000D+00 E=-1.013047D+00
MO Center= -3.4D-02, -9.3D-11, 3.7D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.470783 1 La pz 9 0.322923 1 La pz
11 0.185821 1 La py 15 0.170874 1 La pz
8 0.127460 1 La py 14 0.067444 1 La py
Vector 6 Occ=1.000000D+00 E=-7.112112D-01
MO Center= 1.6D+00, -5.6D-10, 2.1D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.559219 2 N s 56 0.321386 2 N s
10 -0.228720 1 La px 3 -0.199907 1 La s
48 -0.182203 2 N s 2 0.159356 1 La s
7 -0.145955 1 La px 47 -0.120574 2 N s
19 0.114803 1 La dxx 13 -0.105286 1 La px
Vector 7 Occ=1.000000D+00 E=-3.782999D-01
MO Center= 1.4D+00, -4.1D-11, -1.3D-10, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.452720 1 La dxz 27 0.345898 1 La dxz
55 0.312378 2 N pz 59 0.291446 2 N pz
51 0.212655 2 N pz 20 0.178692 1 La dxy
26 0.136529 1 La dxy 54 0.123298 2 N py
58 0.115036 2 N py 39 0.091743 1 La fxxz
Vector 8 Occ=1.000000D+00 E=-3.639847D-01
MO Center= 1.3D+00, 3.2D-08, -1.2D-08, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -0.353064 2 N px 19 0.344539 1 La dxx
25 0.266104 1 La dxx 57 -0.254854 2 N px
49 -0.241580 2 N px 56 -0.230439 2 N s
22 -0.190439 1 La dyy 24 -0.169635 1 La dzz
60 -0.155242 2 N s 3 -0.141852 1 La s
Vector 9 Occ=0.000000D+00 E=-3.605452D-01
MO Center= 1.3D+00, -3.3D-08, 1.3D-08, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.504755 1 La dxy 26 0.384303 1 La dxy
54 0.291045 2 N py 58 0.274764 2 N py
21 -0.199230 1 La dxz 50 0.197021 2 N py
27 -0.151687 1 La dxz 55 -0.114878 2 N pz
59 -0.108451 2 N pz 32 0.089804 1 La dxy
Vector 10 Occ=0.000000D+00 E=-2.864557D-01
MO Center= -6.1D-02, -5.1D-09, 2.0D-09, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.617291 1 La dyz 29 0.524112 1 La dyz
22 -0.347089 1 La dyy 28 -0.332318 1 La dyy
24 0.316778 1 La dzz 30 0.231323 1 La dzz
5 -0.217579 1 La s 3 0.172046 1 La s
35 0.171557 1 La dyz 2 -0.133771 1 La s
Vector 11 Occ=0.000000D+00 E=-2.862471D-01
MO Center= -4.7D-02, -3.7D-09, 1.5D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.690016 1 La dyz 29 0.583306 1 La dyz
22 0.320904 1 La dyy 24 -0.320991 1 La dzz
28 0.271159 1 La dyy 30 -0.271455 1 La dzz
35 0.194304 1 La dyz 34 0.090334 1 La dyy
36 -0.090427 1 La dzz 41 -0.055589 1 La fxyz
Vector 12 Occ=0.000000D+00 E=-2.805601D-01
MO Center= -3.3D-01, -4.2D-09, 1.6D-09, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.822102 1 La s 3 -0.584218 1 La s
2 0.443729 1 La s 13 -0.235942 1 La px
30 0.234241 1 La dzz 1 -0.194762 1 La s
60 -0.194962 2 N s 4 -0.185986 1 La s
23 0.175115 1 La dyz 24 0.154254 1 La dzz
Vector 13 Occ=0.000000D+00 E=-2.209878D-01
MO Center= -2.5D-01, 4.3D-09, -1.5D-09, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.628002 1 La dxz 27 0.597292 1 La dxz
15 -0.534980 1 La pz 33 0.436609 1 La dxz
12 0.390186 1 La pz 18 -0.256897 1 La pz
20 0.247876 1 La dxy 26 0.235755 1 La dxy
59 -0.224695 2 N pz 14 -0.211159 1 La py
Vector 14 Occ=0.000000D+00 E=-2.148451D-01
MO Center= -2.1D-01, 3.0D-08, -1.2D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.611700 1 La py 20 -0.582239 1 La dxy
26 -0.552167 1 La dxy 11 -0.435720 1 La py
32 -0.410637 1 La dxy 17 0.305432 1 La py
15 -0.241443 1 La pz 21 0.229813 1 La dxz
58 0.228302 2 N py 43 -0.219654 1 La fyyy
Vector 15 Occ=0.000000D+00 E=-1.833418D-01
MO Center= -9.7D-01, -4.2D-10, -5.3D-13, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.635847 1 La s 60 -0.505926 2 N s
31 0.413950 1 La dxx 16 -0.378430 1 La px
10 0.370699 1 La px 57 0.236437 2 N px
61 0.234770 2 N px 6 0.206267 1 La s
30 -0.201203 1 La dzz 36 -0.199031 1 La dzz
Vector 16 Occ=0.000000D+00 E=-1.520054D-01
MO Center= 3.4D-01, -2.3D-09, 9.3D-10, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.883459 1 La pz 15 0.761646 1 La pz
12 -0.479815 1 La pz 39 -0.432349 1 La fxxz
21 0.410295 1 La dxz 27 0.367242 1 La dxz
17 0.348737 1 La py 14 0.300652 1 La py
33 0.265271 1 La dxz 63 -0.239700 2 N pz
Vector 17 Occ=0.000000D+00 E=-1.491276D-01
MO Center= 4.1D-01, -3.8D-09, 1.5D-09, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.877355 1 La py 14 0.788874 1 La py
11 -0.479273 1 La py 38 -0.474408 1 La fxxy
20 0.435560 1 La dxy 26 0.389278 1 La dxy
18 -0.346326 1 La pz 32 0.327425 1 La dxy
15 -0.311399 1 La pz 62 -0.294602 2 N py
Vector 18 Occ=0.000000D+00 E=-9.543396D-02
MO Center= 1.8D+00, 8.9D-09, -3.5D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.240247 1 La s 16 1.363170 1 La px
60 -1.311108 2 N s 5 1.227984 1 La s
13 0.781776 1 La px 4 -0.744953 1 La s
34 -0.666094 1 La dyy 36 -0.656825 1 La dzz
30 -0.528351 1 La dzz 28 -0.520206 1 La dyy
Vector 19 Occ=0.000000D+00 E=-7.371083D-02
MO Center= -1.5D+00, 3.6D-09, -1.3D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.465027 1 La s 60 2.682100 2 N s
31 -2.222513 1 La dxx 16 -1.747582 1 La px
4 -1.153073 1 La s 34 -0.894836 1 La dyy
36 -0.890098 1 La dzz 5 -0.878572 1 La s
25 -0.847106 1 La dxx 13 -0.788779 1 La px
Vector 20 Occ=0.000000D+00 E=-3.482866D-02
MO Center= -8.5D-02, 2.3D-08, -9.0D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.145259 1 La dxz 32 0.846720 1 La dxy
27 -0.769595 1 La dxz 21 -0.457793 1 La dxz
26 -0.303755 1 La dxy 63 -0.185573 2 N pz
20 -0.180688 1 La dxy 18 0.177574 1 La pz
39 -0.104444 1 La fxxz 15 0.088395 1 La pz
Vector 21 Occ=0.000000D+00 E=-3.259556D-02
MO Center= -2.8D-02, -2.0D-08, 7.7D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.506931 1 La dyz 34 0.705201 1 La dyy
36 -0.705171 1 La dzz 29 -0.589156 1 La dyz
23 -0.396796 1 La dyz 28 -0.275712 1 La dyy
30 0.275697 1 La dzz 22 -0.185684 1 La dyy
24 0.185676 1 La dzz
Vector 22 Occ=0.000000D+00 E=-3.193368D-02
MO Center= -2.9D-02, 1.2D-07, -4.6D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.409267 1 La dyz 36 0.755241 1 La dzz
34 -0.750516 1 La dyy 29 -0.550077 1 La dyz
23 -0.370905 1 La dyz 28 0.317190 1 La dyy
30 -0.270553 1 La dzz 22 0.203950 1 La dyy
24 -0.192339 1 La dzz 5 -0.118830 1 La s
Vector 23 Occ=0.000000D+00 E=-3.088920D-02
MO Center= -1.2D-01, -1.4D-07, 5.4D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.162513 1 La dxy 33 -0.853534 1 La dxz
26 -0.758505 1 La dxy 20 -0.458730 1 La dxy
27 0.299378 1 La dxz 62 -0.204765 2 N py
17 0.183081 1 La py 21 0.181058 1 La dxz
38 -0.118379 1 La fxxy 14 0.111489 1 La py
Vector 24 Occ=0.000000D+00 E=-2.415834D-03
MO Center= -8.0D-01, 1.3D-08, -5.2D-09, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.535238 1 La s 60 1.475916 2 N s
36 -1.380531 1 La dzz 34 -1.325868 1 La dyy
56 -1.149910 2 N s 4 -1.071425 1 La s
25 -1.014474 1 La dxx 61 -0.983875 2 N px
13 0.843102 1 La px 10 -0.567638 1 La px
Vector 25 Occ=0.000000D+00 E= 1.472823D-02
MO Center= 2.2D+00, 3.0D-09, -1.1D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.810687 1 La s 4 -3.861434 1 La s
6 3.506324 1 La s 34 -2.628193 1 La dyy
36 -2.616982 1 La dzz 60 -2.618802 2 N s
25 -2.219105 1 La dxx 31 -2.195482 1 La dxx
61 1.970808 2 N px 28 -1.684545 1 La dyy
Vector 26 Occ=0.000000D+00 E= 5.464041D-02
MO Center= 1.2D+00, 1.3D-07, -5.1D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.701690 1 La s 6 5.735144 1 La s
4 -4.884369 1 La s 34 -3.571044 1 La dyy
36 -3.564027 1 La dzz 31 -2.712007 1 La dxx
28 -2.425986 1 La dyy 30 -2.428005 1 La dzz
60 -2.406470 2 N s 25 -2.117230 1 La dxx
Vector 27 Occ=0.000000D+00 E= 5.564745D-02
MO Center= 1.7D+00, -8.5D-10, -5.8D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 -2.388281 2 N pz 33 2.217300 1 La dxz
18 1.489459 1 La pz 15 -0.967385 1 La pz
62 -0.942633 2 N py 32 0.875152 1 La dxy
17 0.587866 1 La py 59 0.513283 2 N pz
12 0.472992 1 La pz 14 -0.381748 1 La py
Vector 28 Occ=0.000000D+00 E= 5.969159D-02
MO Center= 1.5D+00, -1.3D-07, 5.2D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -2.304385 2 N py 32 2.111249 1 La dxy
14 -1.754378 1 La py 17 1.551667 1 La py
63 0.909502 2 N pz 33 -0.833270 1 La dxz
11 0.818143 1 La py 15 0.692548 1 La pz
18 -0.612436 1 La pz 43 0.577238 1 La fyyy
Vector 29 Occ=0.000000D+00 E= 7.073450D-02
MO Center= 3.1D-01, 4.6D-08, -1.8D-08, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.549522 1 La py 11 -2.860701 1 La py
15 -2.587677 1 La pz 38 -2.312857 1 La fxxy
45 -2.089336 1 La fyzz 43 -2.078265 1 La fyyy
12 1.130248 1 La pz 39 0.913787 1 La fxxz
32 0.899492 1 La dxy 62 -0.884166 2 N py
Vector 30 Occ=0.000000D+00 E= 7.183692D-02
MO Center= 1.3D-01, -1.3D-09, 7.3D-10, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.756057 1 La pz 12 -2.957620 1 La pz
14 2.669157 1 La py 39 -2.354281 1 La fxxz
46 -2.161581 1 La fzzz 44 -2.150747 1 La fyyz
11 -1.168483 1 La py 38 -0.930129 1 La fxxy
45 -0.870085 1 La fyzz 43 -0.847192 1 La fyyy
Vector 31 Occ=0.000000D+00 E= 7.525284D-02
MO Center= 1.3D-01, -6.6D-08, 2.6D-08, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.984246 2 N s 31 -5.070557 1 La dxx
5 3.856240 1 La s 4 -3.777897 1 La s
16 -3.522906 1 La px 56 -3.216041 2 N s
6 2.945151 1 La s 34 -2.115615 1 La dyy
36 -2.106127 1 La dzz 28 -1.892938 1 La dyy
Vector 32 Occ=0.000000D+00 E= 2.417997D-01
MO Center= -2.8D-02, 1.3D-09, -5.2D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.164067 1 La fyyz 45 0.957859 1 La fyzz
46 -0.690366 1 La fzzz 43 -0.398293 1 La fyyy
14 0.112294 1 La py 11 -0.046326 1 La py
15 -0.044049 1 La pz 38 0.039507 1 La fxxy
32 0.031580 1 La dxy
Vector 33 Occ=0.000000D+00 E= 2.418305D-01
MO Center= -2.8D-02, 1.2D-09, -5.0D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.118505 1 La fyzz 44 -1.073479 1 La fyyz
43 -0.735928 1 La fyyy 46 0.282680 1 La fzzz
15 0.103907 1 La pz 39 0.043656 1 La fxxz
12 -0.042901 1 La pz 14 0.041146 1 La py
33 0.031164 1 La dxz
Vector 34 Occ=0.000000D+00 E= 2.466918D-01
MO Center= 4.3D-02, -1.7D-09, 6.8D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.768239 1 La fxyz 40 1.290285 1 La fxyy
42 -1.292004 1 La fxzz 74 0.117715 2 N dyz
73 0.054880 2 N dyy 75 -0.054935 2 N dzz
23 0.036080 1 La dyz
Vector 35 Occ=0.000000D+00 E= 2.470990D-01
MO Center= 8.2D-02, -1.7D-09, 6.7D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.362528 1 La s 13 2.981600 1 La px
41 2.511072 1 La fxyz 40 -2.147188 1 La fxyy
60 -1.815146 2 N s 10 -1.181923 1 La px
37 -0.993854 1 La fxxx 4 -0.984107 1 La s
61 0.683729 2 N px 42 0.545025 1 La fxzz
Vector 36 Occ=0.000000D+00 E= 2.512090D-01
MO Center= 7.0D-01, -1.2D-09, 4.8D-10, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 12.807776 1 La s 13 12.393320 1 La px
60 -7.194481 2 N s 10 -4.909096 1 La px
37 -4.172790 1 La fxxx 42 -3.631062 1 La fxzz
4 -3.581278 1 La s 40 -2.980886 1 La fxyy
61 2.732340 2 N px 28 -1.837385 1 La dyy
Vector 37 Occ=0.000000D+00 E= 3.019634D-01
MO Center= 3.4D-03, 1.7D-09, -6.6D-10, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.086092 1 La s 4 -16.096210 1 La s
25 -9.204876 1 La dxx 28 -8.436068 1 La dyy
30 -8.433120 1 La dzz 34 -6.769490 1 La dyy
36 -6.771940 1 La dzz 31 -6.647055 1 La dxx
6 5.975178 1 La s 3 2.667761 1 La s
Vector 38 Occ=0.000000D+00 E= 3.194919D-01
MO Center= 4.0D-02, 1.3D-10, -3.0D-11, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.106151 1 La fxxz 38 0.831203 1 La fxxy
33 0.817062 1 La dxz 46 -0.778363 1 La fzzz
44 -0.731273 1 La fyyz 15 0.653983 1 La pz
27 -0.467678 1 La dxz 21 0.429616 1 La dxz
45 -0.377135 1 La fyzz 63 -0.348190 2 N pz
Vector 39 Occ=0.000000D+00 E= 3.230601D-01
MO Center= 2.8D-02, -2.8D-09, 1.1D-09, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.024402 1 La fxxy 45 -0.878442 1 La fyzz
14 0.850197 1 La py 32 0.827827 1 La dxy
43 -0.831320 1 La fyyy 39 -0.798933 1 La fxxz
26 -0.504081 1 La dxy 20 0.468440 1 La dxy
11 -0.360900 1 La py 46 0.357512 1 La fzzz
Vector 40 Occ=0.000000D+00 E= 4.219002D-01
MO Center= -3.6D-01, 1.9D-09, -7.6D-10, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.432430 1 La s 28 -2.364710 1 La dyy
31 -2.370198 1 La dxx 30 -1.700573 1 La dzz
4 -1.574355 1 La s 56 -1.566294 2 N s
25 1.346540 1 La dxx 60 1.170751 2 N s
19 -1.146910 1 La dxx 57 0.800632 2 N px
Vector 41 Occ=0.000000D+00 E= 4.309641D-01
MO Center= -1.9D-02, 1.7D-09, -6.9D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.266223 1 La dyz 23 -1.649728 1 La dyz
35 -1.075193 1 La dyz 28 1.056037 1 La dyy
30 -1.051631 1 La dzz 22 -0.767712 1 La dyy
24 0.766596 1 La dzz 34 -0.499434 1 La dyy
36 0.500533 1 La dzz 74 0.040703 2 N dyz
Vector 42 Occ=0.000000D+00 E= 4.320257D-01
MO Center= -5.2D-02, 7.8D-10, -3.3D-10, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.014158 1 La dyz 30 1.719686 1 La dzz
23 -1.466148 1 La dyz 5 -1.360775 1 La s
35 -0.954947 1 La dyz 24 -0.949120 1 La dzz
31 0.749117 1 La dxx 34 0.671066 1 La dyy
22 0.628307 1 La dyy 56 0.555121 2 N s
Vector 43 Occ=0.000000D+00 E= 4.606040D-01
MO Center= 5.6D-02, -6.4D-10, 2.6D-10, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.024081 1 La dxz 21 -2.061767 1 La dxz
33 -1.480907 1 La dxz 26 1.193800 1 La dxy
20 -0.813911 1 La dxy 32 -0.584611 1 La dxy
39 0.497336 1 La fxxz 15 0.384690 1 La pz
46 -0.262615 1 La fzzz 44 -0.258629 1 La fyyz
Vector 44 Occ=0.000000D+00 E= 4.633852D-01
MO Center= 5.4D-02, -6.5D-10, 2.6D-10, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 3.047831 1 La dxy 20 -2.053745 1 La dxy
32 -1.500460 1 La dxy 27 -1.203172 1 La dxz
21 0.810745 1 La dxz 33 0.592325 1 La dxz
38 0.530893 1 La fxxy 14 0.443777 1 La py
45 -0.300687 1 La fyzz 43 -0.296427 1 La fyyy
Vector 45 Occ=0.000000D+00 E= 5.622884D-01
MO Center= 1.5D+00, 1.3D-09, -5.3D-10, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -7.672212 2 N s 56 7.421223 2 N s
13 5.524108 1 La px 52 -3.150293 2 N s
4 2.607887 1 La s 42 -2.448464 1 La fxzz
40 -2.428716 1 La fxyy 10 -2.254602 1 La px
16 2.207007 1 La px 31 1.990569 1 La dxx
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 La -0.054053 0.000000 0.000000 0.002610 -0.000000 0.000000
2 N 3.773442 0.000000 0.000000 -0.002610 0.000000 -0.000000
atom: 2 xyz: 2(+) wall time: 257.6 date: Sat Aug 15 02:28:32 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=La1N1 charge=1 mult=2
Caching 1-el integrals
Total DFT energy = -85.973336541382
One electron energy = -163.188483683895
Coulomb energy = 68.072428623087
Exchange-Corr. energy = -10.922381937048
Nuclear repulsion energy = 20.065100456474
Numeric. integr. density = 16.999998446751
Total iterative time = 5.6s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 2 Occ=1.000000D+00 E=-1.642538D+00
MO Center= -2.3D-02, -1.1D-06, 1.9D-06, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.048840 1 La s 3 -0.978513 1 La s
1 -0.482002 1 La s 4 -0.352632 1 La s
Vector 3 Occ=1.000000D+00 E=-1.036944D+00
MO Center= 2.8D-01, 8.0D-04, 3.5D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.469890 1 La px 7 0.306344 1 La px
52 0.199087 2 N s 56 0.102139 2 N s
13 0.072622 1 La px 48 -0.068357 2 N s
53 -0.062385 2 N px 40 0.049633 1 La fxyy
2 0.045605 1 La s 47 -0.045520 2 N s
Vector 4 Occ=1.000000D+00 E=-1.022783D+00
MO Center= -3.1D-02, -2.6D-06, -3.1D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.472921 1 La py 8 0.322733 1 La py
12 -0.186668 1 La pz 14 0.163926 1 La py
9 -0.127387 1 La pz 15 -0.064704 1 La pz
Vector 5 Occ=1.000000D+00 E=-1.013048D+00
MO Center= -3.4D-02, -2.1D-05, 8.4D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.470573 1 La pz 9 0.322992 1 La pz
11 0.185740 1 La py 15 0.171631 1 La pz
8 0.127488 1 La py 14 0.067744 1 La py
Vector 6 Occ=1.000000D+00 E=-7.532945D-01
MO Center= 1.5D+00, 4.2D-03, -1.7D-05, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.568370 2 N s 56 0.306325 2 N s
10 -0.255977 1 La px 3 -0.189760 1 La s
48 -0.182384 2 N s 7 -0.160904 1 La px
2 0.154402 1 La s 47 -0.120189 2 N s
19 0.101219 1 La dxx 13 -0.095135 1 La px
Vector 7 Occ=1.000000D+00 E=-4.321354D-01
MO Center= 1.6D+00, 4.4D-03, -4.1D-05, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.357359 2 N py 20 0.352256 1 La dxy
58 0.322939 2 N py 26 0.254149 1 La dxy
50 0.237833 2 N py 55 -0.141053 2 N pz
21 -0.139041 1 La dxz 59 -0.127467 2 N pz
27 -0.100317 1 La dxz 38 0.095981 1 La fxxy
Vector 8 Occ=1.000000D+00 E=-3.925958D-01
MO Center= 1.5D+00, 4.0D-03, 1.1D-05, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.411121 1 La dxz 55 0.329665 2 N pz
27 0.310386 1 La dxz 59 0.305548 2 N pz
51 0.223175 2 N pz 20 0.162271 1 La dxy
54 0.130122 2 N py 26 0.122511 1 La dxy
58 0.120602 2 N py 39 0.091874 1 La fxxz
Vector 9 Occ=1.000000D+00 E=-3.783290D-01
MO Center= 1.4D+00, 3.6D-03, 5.0D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.368292 2 N px 19 -0.323691 1 La dxx
57 0.270051 2 N px 25 -0.263430 1 La dxx
49 0.250939 2 N px 56 0.208840 2 N s
22 0.174160 1 La dyy 3 0.168289 1 La s
24 0.165613 1 La dzz 60 0.147896 2 N s
Vector 10 Occ=0.000000D+00 E=-2.896149D-01
MO Center= -8.5D-02, -1.4D-04, -5.4D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.568613 1 La dyz 29 0.485438 1 La dyz
5 -0.364603 1 La s 28 -0.344328 1 La dyy
22 -0.336592 1 La dyy 3 0.296271 1 La s
24 0.271877 1 La dzz 2 -0.222620 1 La s
30 0.175141 1 La dzz 35 0.159474 1 La dyz
Vector 11 Occ=0.000000D+00 E=-2.877739D-01
MO Center= -4.6D-02, -4.0D-05, -9.9D-06, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.688987 1 La dyz 29 0.582356 1 La dyz
22 0.321973 1 La dyy 24 -0.322000 1 La dzz
28 0.272124 1 La dyy 30 -0.272191 1 La dzz
35 0.192123 1 La dyz 34 0.089770 1 La dyy
36 -0.089792 1 La dzz 41 -0.052502 1 La fxyz
Vector 12 Occ=0.000000D+00 E=-2.807144D-01
MO Center= -2.7D-01, -6.9D-04, -2.7D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.750141 1 La s 3 -0.528037 1 La s
2 0.404712 1 La s 23 0.302184 1 La dyz
30 0.279340 1 La dzz 29 0.245889 1 La dyz
24 0.224270 1 La dzz 13 -0.198539 1 La px
4 -0.181574 1 La s 1 -0.177704 1 La s
Vector 13 Occ=0.000000D+00 E=-2.371507D-01
MO Center= -2.5D-01, -3.9D-04, -6.3D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.744380 1 La dxy 26 0.687801 1 La dxy
14 -0.410800 1 La py 32 0.401168 1 La dxy
11 0.301040 1 La py 21 -0.293817 1 La dxz
27 -0.271484 1 La dxz 58 -0.216712 2 N py
54 -0.181782 2 N py 15 0.162148 1 La pz
Vector 14 Occ=0.000000D+00 E=-2.242450D-01
MO Center= -2.6D-01, -5.9D-04, 4.0D-05, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.669989 1 La dxz 27 0.633001 1 La dxz
15 -0.493660 1 La pz 33 0.433416 1 La dxz
12 0.360490 1 La pz 20 0.264448 1 La dxy
26 0.249849 1 La dxy 18 -0.221514 1 La pz
59 -0.221043 2 N pz 14 -0.194850 1 La py
Vector 15 Occ=0.000000D+00 E=-1.871209D-01
MO Center= -1.0D+00, -2.6D-03, 1.7D-05, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.678124 1 La s 60 -0.516694 2 N s
10 0.399759 1 La px 31 0.394366 1 La dxx
16 -0.375355 1 La px 61 0.237307 2 N px
57 0.229617 2 N px 30 -0.207818 1 La dzz
28 -0.198882 1 La dyy 6 0.190612 1 La s
Vector 16 Occ=0.000000D+00 E=-1.631247D-01
MO Center= 2.2D-01, 5.9D-04, 1.4D-05, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.931808 1 La py 17 0.863600 1 La py
11 -0.581704 1 La py 38 -0.431591 1 La fxxy
15 -0.367798 1 La pz 18 -0.340870 1 La pz
20 0.329060 1 La dxy 26 0.285261 1 La dxy
45 -0.264458 1 La fyzz 43 -0.259037 1 La fyyy
Vector 17 Occ=0.000000D+00 E=-1.538452D-01
MO Center= 3.0D-01, 8.5D-04, -1.1D-05, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.878396 1 La pz 15 0.805084 1 La pz
12 -0.509238 1 La pz 39 -0.423686 1 La fxxz
21 0.385853 1 La dxz 17 0.346709 1 La py
27 0.340668 1 La dxz 14 0.317766 1 La py
33 0.231895 1 La dxz 46 -0.215612 1 La fzzz
Vector 18 Occ=0.000000D+00 E=-1.010401D-01
MO Center= 1.8D+00, 4.9D-03, -7.4D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.818276 1 La s 16 1.431363 1 La px
60 -1.317302 2 N s 5 1.104287 1 La s
13 0.777689 1 La px 4 -0.601563 1 La s
36 -0.562253 1 La dzz 34 -0.526955 1 La dyy
28 -0.451570 1 La dyy 30 -0.438716 1 La dzz
Vector 19 Occ=0.000000D+00 E=-7.466067D-02
MO Center= -1.5D+00, -3.8D-03, -5.9D-06, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.715691 1 La s 60 2.341202 2 N s
31 -2.177943 1 La dxx 16 -1.517578 1 La px
4 -1.258146 1 La s 36 -0.986698 1 La dzz
34 -0.976880 1 La dyy 25 -0.882072 1 La dxx
28 -0.720861 1 La dyy 30 -0.716329 1 La dzz
Vector 20 Occ=0.000000D+00 E=-3.925421D-02
MO Center= -3.7D-03, -1.4D-04, 1.0D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.044443 1 La dxy 33 -0.806966 1 La dxz
26 -0.736897 1 La dxy 20 -0.456098 1 La dxy
27 0.290861 1 La dxz 21 0.180027 1 La dxz
17 0.123555 1 La py 62 -0.089327 2 N py
38 -0.080106 1 La fxxy 58 -0.059258 2 N py
Vector 21 Occ=0.000000D+00 E=-3.480601D-02
MO Center= -5.3D-02, 2.7D-04, 1.6D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.108663 1 La dxz 32 0.832297 1 La dxy
27 -0.765411 1 La dxz 21 -0.457663 1 La dxz
26 -0.302111 1 La dxy 20 -0.180641 1 La dxy
18 0.157747 1 La pz 63 -0.148231 2 N pz
39 -0.089093 1 La fxxz 17 0.062263 1 La py
Vector 22 Occ=0.000000D+00 E=-3.298089D-02
MO Center= -2.8D-02, -2.9D-04, 9.6D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.517048 1 La dyz 34 0.697748 1 La dyy
36 -0.699382 1 La dzz 29 -0.590320 1 La dyz
23 -0.400967 1 La dyz 28 -0.272145 1 La dyy
30 0.271522 1 La dzz 22 -0.184593 1 La dyy
24 0.184666 1 La dzz
Vector 23 Occ=0.000000D+00 E=-3.294893D-02
MO Center= -2.5D-02, -7.9D-05, -1.1D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.395842 1 La dyz 34 -0.866519 1 La dyy
36 0.649198 1 La dzz 29 -0.543070 1 La dyz
23 -0.368693 1 La dyz 30 -0.336447 1 La dzz
28 0.253274 1 La dyy 22 0.204980 1 La dyy
24 -0.195362 1 La dzz 5 0.193126 1 La s
Vector 24 Occ=0.000000D+00 E=-4.185287D-03
MO Center= -8.4D-01, -1.9D-03, -4.7D-05, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.811252 2 N s 6 1.263483 1 La s
56 -1.211445 2 N s 36 -1.204333 1 La dzz
34 -1.165707 1 La dyy 61 -1.051245 2 N px
25 -0.897473 1 La dxx 4 -0.892631 1 La s
13 0.816916 1 La px 16 -0.605793 1 La px
Vector 25 Occ=0.000000D+00 E= 1.190587D-02
MO Center= 2.3D+00, 6.3D-03, -6.2D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.348742 1 La s 4 -3.589989 1 La s
6 3.293387 1 La s 60 -2.800219 2 N s
36 -2.514567 1 La dzz 34 -2.478450 1 La dyy
25 -2.135641 1 La dxx 61 1.963413 2 N px
31 -1.870415 1 La dxx 28 -1.550425 1 La dyy
Vector 26 Occ=0.000000D+00 E= 4.599334D-02
MO Center= 1.7D+00, 6.4D-03, -7.9D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -2.394924 2 N py 32 2.313563 1 La dxy
17 1.463616 1 La py 63 0.945301 2 N pz
33 -0.913188 1 La dxz 14 -0.605211 1 La py
18 -0.577700 1 La pz 58 0.458036 2 N py
11 0.314770 1 La py 26 -0.287314 1 La dxy
Vector 27 Occ=0.000000D+00 E= 5.241971D-02
MO Center= 1.2D+00, 1.4D-03, 1.6D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.690455 1 La s 6 5.688897 1 La s
4 -4.772377 1 La s 34 -3.539569 1 La dyy
36 -3.548720 1 La dzz 60 -2.846474 2 N s
31 -2.470815 1 La dxx 28 -2.356722 1 La dyy
30 -2.353492 1 La dzz 25 -2.106548 1 La dxx
Vector 28 Occ=0.000000D+00 E= 5.359883D-02
MO Center= 1.7D+00, 4.2D-03, -7.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 -2.402712 2 N pz 33 2.266140 1 La dxz
18 1.460437 1 La pz 62 -0.948370 2 N py
32 0.894456 1 La dxy 15 -0.671576 1 La pz
17 0.576445 1 La py 59 0.494453 2 N pz
12 0.342617 1 La pz 27 -0.289037 1 La dxz
Vector 29 Occ=0.000000D+00 E= 6.714753D-02
MO Center= 3.0D-02, -2.2D-04, 1.4D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.752521 1 La py 11 -2.959424 1 La py
15 -2.665370 1 La pz 38 -2.337665 1 La fxxy
45 -2.167291 1 La fyzz 43 -2.152200 1 La fyyy
12 1.168150 1 La pz 39 0.922729 1 La fxxz
46 0.858943 1 La fzzz 44 0.827214 1 La fyyz
Vector 30 Occ=0.000000D+00 E= 7.031367D-02
MO Center= 1.4D-02, 3.5D-04, -4.6D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.676919 2 N s 31 -5.290950 1 La dxx
5 4.672788 1 La s 4 -4.124567 1 La s
16 -3.428818 1 La px 6 3.333095 1 La s
56 -2.974791 2 N s 34 -2.351271 1 La dyy
36 -2.348085 1 La dzz 28 -2.059088 1 La dyy
Vector 31 Occ=0.000000D+00 E= 7.226764D-02
MO Center= 5.9D-02, 1.9D-04, -4.1D-05, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.786459 1 La pz 12 -2.973392 1 La pz
14 2.678736 1 La py 39 -2.354266 1 La fxxz
46 -2.174848 1 La fzzz 44 -2.158798 1 La fyyz
11 -1.173651 1 La py 38 -0.929269 1 La fxxy
45 -0.882308 1 La fyzz 43 -0.848386 1 La fyyy
Vector 32 Occ=0.000000D+00 E= 2.373409D-01
MO Center= 1.4D-01, 4.6D-04, 8.5D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 4.112990 1 La px 5 3.059462 1 La s
60 -2.562932 2 N s 41 -2.436787 1 La fxyz
42 -2.385454 1 La fxzz 10 -1.629965 1 La px
37 -1.375174 1 La fxxx 61 0.965391 2 N px
16 0.612493 1 La px 4 -0.571905 1 La s
Vector 33 Occ=0.000000D+00 E= 2.380846D-01
MO Center= 5.6D-02, 2.4D-04, 4.3D-06, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.753555 1 La fxyz 40 1.287848 1 La fxyy
42 -1.288637 1 La fxzz 74 0.135094 2 N dyz
73 0.063192 2 N dyy 75 -0.063213 2 N dzz
Vector 34 Occ=0.000000D+00 E= 2.413201D-01
MO Center= -2.9D-02, 1.2D-05, -4.8D-06, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.161448 1 La fyzz 44 -0.974071 1 La fyyz
43 -0.751486 1 La fyyy 46 0.255673 1 La fzzz
15 0.130358 1 La pz 14 0.058239 1 La py
12 -0.052814 1 La pz 39 -0.034930 1 La fxxz
Vector 35 Occ=0.000000D+00 E= 2.413208D-01
MO Center= -2.9D-02, 1.1D-05, -7.7D-06, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.207662 1 La fyyz 45 0.870376 1 La fyzz
46 -0.705242 1 La fzzz 43 -0.359350 1 La fyyy
14 0.126139 1 La py 15 -0.056150 1 La pz
11 -0.051014 1 La py 38 -0.026538 1 La fxxy
Vector 36 Occ=0.000000D+00 E= 2.473259D-01
MO Center= 7.0D-01, 1.9D-03, 3.1D-06, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 12.177274 1 La px 5 11.279276 1 La s
60 -6.969807 2 N s 10 -4.822034 1 La px
37 -4.086892 1 La fxxx 40 -3.701943 1 La fxyy
4 -2.947817 1 La s 42 -2.811542 1 La fxzz
61 2.664257 2 N px 16 1.625789 1 La px
Vector 37 Occ=0.000000D+00 E= 2.999117D-01
MO Center= -4.2D-02, -9.6D-05, 2.2D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.709202 1 La s 4 -16.283644 1 La s
25 -9.257421 1 La dxx 28 -8.525546 1 La dyy
30 -8.531894 1 La dzz 34 -6.848239 1 La dyy
36 -6.840143 1 La dzz 31 -6.685161 1 La dxx
6 6.028772 1 La s 3 2.708506 1 La s
Vector 38 Occ=0.000000D+00 E= 3.037047D-01
MO Center= 5.4D-02, 3.0D-04, -3.1D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.140766 1 La fxxy 39 -0.845007 1 La fxxz
32 0.813632 1 La dxy 45 -0.737340 1 La fyzz
43 -0.723861 1 La fyyy 14 0.556004 1 La py
26 -0.391995 1 La dxy 62 -0.393230 2 N py
20 0.321438 1 La dxy 33 -0.321156 1 La dxz
Vector 39 Occ=0.000000D+00 E= 3.175629D-01
MO Center= 4.7D-02, 2.0D-04, 9.5D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.125062 1 La fxxz 38 0.838774 1 La fxxy
33 0.809680 1 La dxz 46 -0.750793 1 La fzzz
44 -0.741107 1 La fyyz 15 0.604014 1 La pz
27 -0.436308 1 La dxz 21 0.389334 1 La dxz
63 -0.363549 2 N pz 32 0.319588 1 La dxy
Vector 40 Occ=0.000000D+00 E= 4.198857D-01
MO Center= -3.8D-01, -9.1D-04, -1.4D-06, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.304856 1 La s 31 -2.386209 1 La dxx
28 -2.159249 1 La dyy 30 -1.879582 1 La dzz
4 -1.572327 1 La s 56 -1.422488 2 N s
25 1.407776 1 La dxx 19 -1.180120 1 La dxx
60 1.157221 2 N s 57 0.780611 2 N px
Vector 41 Occ=0.000000D+00 E= 4.296140D-01
MO Center= -2.1D-02, 2.5D-05, 3.1D-06, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.287370 1 La dyz 23 -1.665164 1 La dyz
35 -1.087702 1 La dyz 28 1.043237 1 La dyy
30 -1.037987 1 La dzz 22 -0.758526 1 La dyy
24 0.756574 1 La dzz 34 -0.494752 1 La dyy
36 0.494915 1 La dzz 74 0.051611 2 N dyz
Vector 42 Occ=0.000000D+00 E= 4.298531D-01
MO Center= -2.6D-02, 1.1D-05, 4.7D-06, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.064564 1 La dyz 23 -1.503056 1 La dyz
30 1.317301 1 La dzz 35 -0.981783 1 La dyz
28 -0.952759 1 La dyy 24 -0.894968 1 La dzz
22 0.757701 1 La dyy 34 0.543738 1 La dyy
36 -0.535760 1 La dzz 5 -0.295218 1 La s
Vector 43 Occ=0.000000D+00 E= 4.490364D-01
MO Center= 5.2D-02, 2.1D-04, -2.5D-06, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.984487 1 La dxy 20 -2.067703 1 La dxy
32 -1.470940 1 La dxy 27 -1.178016 1 La dxz
21 0.816149 1 La dxz 33 0.580599 1 La dxz
38 0.378583 1 La fxxy 14 0.298566 1 La py
43 -0.206659 1 La fyyy 45 -0.203736 1 La fyzz
Vector 44 Occ=0.000000D+00 E= 4.590992D-01
MO Center= 5.5D-02, 2.1D-04, -5.4D-06, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.007289 1 La dxz 21 -2.067168 1 La dxz
33 -1.476310 1 La dxz 26 1.186991 1 La dxy
20 -0.815921 1 La dxy 32 -0.582706 1 La dxy
39 0.448058 1 La fxxz 15 0.354615 1 La pz
44 -0.243013 1 La fyyz 46 -0.239504 1 La fzzz
Vector 45 Occ=0.000000D+00 E= 5.448893D-01
MO Center= 1.5D+00, 4.2D-03, -7.0D-05, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 8.127470 2 N s 60 -7.883597 2 N s
13 4.880170 1 La px 52 -3.309266 2 N s
4 2.397234 1 La s 16 2.278852 1 La px
40 -2.224919 1 La fxyy 42 -2.198889 1 La fxzz
31 2.086472 1 La dxx 10 -2.049599 1 La px
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 2 Occ=1.000000D+00 E=-1.640880D+00
MO Center= -2.4D-02, 4.6D-06, 6.0D-07, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.050103 1 La s 3 -0.982987 1 La s
1 -0.482507 1 La s 4 -0.346934 1 La s
Vector 3 Occ=1.000000D+00 E=-1.027434D+00
MO Center= 2.1D-01, 6.4D-04, -3.0D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.481733 1 La px 7 0.315368 1 La px
52 0.169266 2 N s 13 0.085989 1 La px
56 0.080582 2 N s 53 -0.059455 2 N px
48 -0.058373 2 N s 42 0.040206 1 La fxzz
47 -0.039015 2 N s 4 -0.038495 1 La s
Vector 4 Occ=1.000000D+00 E=-1.018738D+00
MO Center= -3.3D-02, -1.1D-05, 2.3D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.471835 1 La py 8 0.323406 1 La py
12 -0.186239 1 La pz 14 0.169442 1 La py
9 -0.127653 1 La pz 15 -0.066883 1 La pz
Vector 5 Occ=1.000000D+00 E=-1.013385D+00
MO Center= -3.5D-02, -9.3D-06, 5.7D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.470845 1 La pz 9 0.322955 1 La pz
11 0.185848 1 La py 15 0.170872 1 La pz
8 0.127474 1 La py 14 0.067443 1 La py
Vector 6 Occ=1.000000D+00 E=-7.113945D-01
MO Center= 1.6D+00, 4.2D-03, -8.6D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.559659 2 N s 56 0.322359 2 N s
10 -0.226711 1 La px 3 -0.199254 1 La s
48 -0.182384 2 N s 2 0.158366 1 La s
7 -0.144887 1 La px 47 -0.120698 2 N s
19 0.114036 1 La dxx 13 -0.105236 1 La px
Vector 7 Occ=1.000000D+00 E=-3.774977D-01
MO Center= 1.4D+00, 3.7D-03, -2.0D-05, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.452843 1 La dxz 27 0.347013 1 La dxz
55 0.312175 2 N pz 59 0.291497 2 N pz
51 0.212557 2 N pz 20 0.178740 1 La dxy
26 0.136968 1 La dxy 54 0.123218 2 N py
58 0.115056 2 N py 39 0.090556 1 La fxxz
Vector 8 Occ=1.000000D+00 E=-3.636047D-01
MO Center= 1.4D+00, 3.4D-03, 9.6D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -0.352959 2 N px 19 0.343894 1 La dxx
25 0.266256 1 La dxx 57 -0.255427 2 N px
49 -0.241489 2 N px 56 -0.229176 2 N s
22 -0.190373 1 La dyy 24 -0.169437 1 La dzz
60 -0.154822 2 N s 3 -0.142577 1 La s
Vector 9 Occ=0.000000D+00 E=-3.597515D-01
MO Center= 1.3D+00, 3.7D-03, -1.1D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.505478 1 La dxy 26 0.385968 1 La dxy
54 0.290546 2 N py 58 0.274592 2 N py
21 -0.199520 1 La dxz 50 0.196728 2 N py
27 -0.152347 1 La dxz 55 -0.114681 2 N pz
59 -0.108384 2 N pz 32 0.090669 1 La dxy
Vector 10 Occ=0.000000D+00 E=-2.867063D-01
MO Center= -6.1D-02, -8.0D-05, -1.6D-06, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.618030 1 La dyz 29 0.524429 1 La dyz
22 -0.347243 1 La dyy 28 -0.332334 1 La dyy
24 0.316767 1 La dzz 30 0.231105 1 La dzz
5 -0.216363 1 La s 3 0.171740 1 La s
35 0.171346 1 La dyz 2 -0.133446 1 La s
Vector 11 Occ=0.000000D+00 E=-2.864981D-01
MO Center= -4.8D-02, -2.8D-05, -1.6D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.690047 1 La dyz 29 0.582990 1 La dyz
22 0.321211 1 La dyy 24 -0.321288 1 La dzz
28 0.271280 1 La dyy 30 -0.271535 1 La dzz
35 0.193874 1 La dyz 34 0.090219 1 La dyy
36 -0.090300 1 La dzz 41 -0.056181 1 La fxyz
Vector 12 Occ=0.000000D+00 E=-2.807878D-01
MO Center= -3.3D-01, -7.5D-04, 3.8D-06, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.820184 1 La s 3 -0.584572 1 La s
2 0.443810 1 La s 13 -0.236370 1 La px
30 0.234801 1 La dzz 1 -0.194794 1 La s
60 -0.194068 2 N s 4 -0.184870 1 La s
23 0.174725 1 La dyz 24 0.154530 1 La dzz
Vector 13 Occ=0.000000D+00 E=-2.214748D-01
MO Center= -2.4D-01, -5.8D-04, -1.0D-05, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.629683 1 La dxz 27 0.597744 1 La dxz
15 -0.534063 1 La pz 33 0.435175 1 La dxz
12 0.388862 1 La pz 18 -0.254803 1 La pz
20 0.248540 1 La dxy 26 0.235933 1 La dxy
59 -0.225135 2 N pz 14 -0.210799 1 La py
Vector 14 Occ=0.000000D+00 E=-2.152596D-01
MO Center= -2.0D-01, -6.2D-04, 8.0D-05, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.610913 1 La py 20 -0.583609 1 La dxy
26 -0.552330 1 La dxy 11 -0.434549 1 La py
32 -0.409496 1 La dxy 17 0.303282 1 La py
15 -0.241135 1 La pz 21 0.230358 1 La dxz
58 0.229077 2 N py 43 -0.219427 1 La fyyy
Vector 15 Occ=0.000000D+00 E=-1.839559D-01
MO Center= -9.6D-01, -2.5D-03, 2.8D-06, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.637160 1 La s 60 -0.507259 2 N s
31 0.414655 1 La dxx 16 -0.374368 1 La px
10 0.370982 1 La px 57 0.236417 2 N px
61 0.234790 2 N px 6 0.204719 1 La s
30 -0.201529 1 La dzz 36 -0.197913 1 La dzz
Vector 16 Occ=0.000000D+00 E=-1.522953D-01
MO Center= 3.4D-01, 9.5D-04, 5.3D-06, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.882704 1 La pz 15 0.763436 1 La pz
12 -0.481610 1 La pz 39 -0.431508 1 La fxxz
21 0.408823 1 La dxz 27 0.364564 1 La dxz
17 0.348433 1 La py 14 0.301350 1 La py
33 0.259492 1 La dxz 63 -0.237307 2 N pz
Vector 17 Occ=0.000000D+00 E=-1.494074D-01
MO Center= 4.1D-01, 1.1D-03, 5.2D-06, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.876578 1 La py 14 0.790623 1 La py
11 -0.481126 1 La py 38 -0.473637 1 La fxxy
20 0.434146 1 La dxy 26 0.386465 1 La dxy
18 -0.346014 1 La pz 32 0.321252 1 La dxy
15 -0.312088 1 La pz 62 -0.292028 2 N py
Vector 18 Occ=0.000000D+00 E=-9.554610D-02
MO Center= 1.8D+00, 4.8D-03, 2.9D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.223594 1 La s 16 1.370088 1 La px
60 -1.317644 2 N s 5 1.228115 1 La s
13 0.782053 1 La px 4 -0.741473 1 La s
34 -0.660420 1 La dyy 36 -0.650892 1 La dzz
30 -0.525368 1 La dzz 28 -0.517064 1 La dyy
Vector 19 Occ=0.000000D+00 E=-7.389587D-02
MO Center= -1.5D+00, -3.7D-03, -1.4D-08, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.474357 1 La s 60 2.667162 2 N s
31 -2.216656 1 La dxx 16 -1.740462 1 La px
4 -1.153639 1 La s 34 -0.898847 1 La dyy
36 -0.893764 1 La dzz 5 -0.869443 1 La s
25 -0.846799 1 La dxx 13 -0.775705 1 La px
Vector 20 Occ=0.000000D+00 E=-3.484835D-02
MO Center= -8.7D-02, -5.1D-04, -2.7D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.148049 1 La dxz 32 0.847825 1 La dxy
27 -0.769288 1 La dxz 21 -0.457235 1 La dxz
26 -0.303635 1 La dxy 63 -0.187766 2 N pz
18 0.179734 1 La pz 20 -0.180470 1 La dxy
39 -0.104845 1 La fxxz 15 0.088556 1 La pz
Vector 21 Occ=0.000000D+00 E=-3.268414D-02
MO Center= -2.8D-02, 2.7D-04, -1.4D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.507014 1 La dyz 34 0.705044 1 La dyy
36 -0.705013 1 La dzz 29 -0.588684 1 La dyz
23 -0.396886 1 La dyz 28 -0.275412 1 La dyy
30 0.275406 1 La dzz 22 -0.185671 1 La dyy
24 0.185667 1 La dzz
Vector 22 Occ=0.000000D+00 E=-3.201397D-02
MO Center= -2.9D-02, -6.1D-04, 3.5D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.408915 1 La dyz 36 0.755897 1 La dzz
34 -0.749890 1 La dyy 29 -0.549450 1 La dyz
23 -0.370882 1 La dyz 28 0.317575 1 La dyy
30 -0.269662 1 La dzz 22 0.204032 1 La dyy
24 -0.192336 1 La dzz 5 -0.119460 1 La s
Vector 23 Occ=0.000000D+00 E=-3.087038D-02
MO Center= -1.2D-01, 4.2D-04, -2.2D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.165525 1 La dxy 33 -0.854742 1 La dxz
26 -0.758138 1 La dxy 20 -0.458181 1 La dxy
27 0.299240 1 La dxz 62 -0.207297 2 N py
17 0.185301 1 La py 21 0.180845 1 La dxz
38 -0.119167 1 La fxxy 14 0.112547 1 La py
Vector 24 Occ=0.000000D+00 E=-2.679945D-03
MO Center= -8.0D-01, -2.1D-03, 3.7D-05, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.545878 1 La s 60 1.402181 2 N s
36 -1.393615 1 La dzz 34 -1.338567 1 La dyy
56 -1.133021 2 N s 4 -1.085444 1 La s
25 -1.025373 1 La dxx 61 -0.949503 2 N px
13 0.869608 1 La px 10 -0.574645 1 La px
Vector 25 Occ=0.000000D+00 E= 1.473154D-02
MO Center= 2.2D+00, 5.9D-03, 2.5D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.791545 1 La s 4 -3.841730 1 La s
6 3.488115 1 La s 60 -2.635976 2 N s
34 -2.611059 1 La dyy 36 -2.599267 1 La dzz
25 -2.202596 1 La dxx 31 -2.191259 1 La dxx
61 1.977997 2 N px 28 -1.682504 1 La dyy
Vector 26 Occ=0.000000D+00 E= 5.464157D-02
MO Center= 1.2D+00, 2.6D-03, 9.5D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.704633 1 La s 6 5.754156 1 La s
4 -4.905227 1 La s 34 -3.583402 1 La dyy
36 -3.576304 1 La dzz 31 -2.737393 1 La dxx
28 -2.432231 1 La dyy 30 -2.434285 1 La dzz
60 -2.356605 2 N s 25 -2.125281 1 La dxx
Vector 27 Occ=0.000000D+00 E= 5.568128D-02
MO Center= 1.7D+00, 4.3D-03, -6.0D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 -2.383904 2 N pz 33 2.211346 1 La dxz
18 1.480633 1 La pz 15 -0.943722 1 La pz
62 -0.940907 2 N py 32 0.872796 1 La dxy
17 0.584379 1 La py 59 0.512808 2 N pz
12 0.461984 1 La pz 14 -0.372391 1 La py
Vector 28 Occ=0.000000D+00 E= 5.977523D-02
MO Center= 1.5D+00, 5.1D-03, -3.8D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -2.301504 2 N py 32 2.106437 1 La dxy
14 -1.733717 1 La py 17 1.544228 1 La py
63 0.908367 2 N pz 33 -0.831378 1 La dxz
11 0.808537 1 La py 15 0.684429 1 La pz
18 -0.609506 1 La pz 43 0.571106 1 La fyyy
Vector 29 Occ=0.000000D+00 E= 7.050959D-02
MO Center= 3.0D-01, 6.0D-04, 9.8D-05, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.550214 1 La py 11 -2.861646 1 La py
15 -2.588747 1 La pz 38 -2.311975 1 La fxxy
45 -2.089635 1 La fyzz 43 -2.078562 1 La fyyy
12 1.130970 1 La pz 39 0.913717 1 La fxxz
32 0.884183 1 La dxy 62 -0.868719 2 N py
Vector 30 Occ=0.000000D+00 E= 7.160345D-02
MO Center= 1.2D-01, 3.4D-04, -1.3D-04, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.754765 1 La pz 12 -2.957655 1 La pz
14 2.669414 1 La py 39 -2.352152 1 La fxxz
46 -2.161394 1 La fzzz 44 -2.150604 1 La fyyz
11 -1.168833 1 La py 38 -0.929557 1 La fxxy
45 -0.870223 1 La fyzz 43 -0.847379 1 La fyyy
Vector 31 Occ=0.000000D+00 E= 7.488878D-02
MO Center= 1.5D-01, 8.4D-04, -2.8D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.996261 2 N s 31 -5.056810 1 La dxx
5 3.815810 1 La s 4 -3.760051 1 La s
16 -3.533781 1 La px 56 -3.217081 2 N s
6 2.923174 1 La s 34 -2.103897 1 La dyy
36 -2.094312 1 La dzz 28 -1.878936 1 La dyy
Vector 32 Occ=0.000000D+00 E= 2.415573D-01
MO Center= -2.8D-02, -8.9D-08, 7.1D-07, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.164223 1 La fyyz 45 0.957330 1 La fyzz
46 -0.690380 1 La fzzz 43 -0.398322 1 La fyyy
14 0.112123 1 La py 11 -0.046257 1 La py
15 -0.043914 1 La pz 38 0.040367 1 La fxxy
32 0.031866 1 La dxy
Vector 33 Occ=0.000000D+00 E= 2.415883D-01
MO Center= -2.8D-02, 9.1D-07, -4.0D-07, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.118548 1 La fyzz 44 -1.073189 1 La fyyz
43 -0.736050 1 La fyyy 46 0.282472 1 La fzzz
15 0.103528 1 La pz 39 0.044638 1 La fxxz
12 -0.042750 1 La pz 14 0.041102 1 La py
33 0.031463 1 La dxz
Vector 34 Occ=0.000000D+00 E= 2.466133D-01
MO Center= 4.2D-02, 2.0D-04, -5.1D-06, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.768145 1 La fxyz 40 1.291329 1 La fxyy
42 -1.292503 1 La fxzz 74 0.117260 2 N dyz
73 0.054708 2 N dyy 75 -0.054749 2 N dzz
23 0.036574 1 La dyz
Vector 35 Occ=0.000000D+00 E= 2.469918D-01
MO Center= 8.9D-02, 3.2D-04, 3.7D-06, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.623482 1 La s 13 3.232714 1 La px
41 2.499213 1 La fxyz 40 -2.206885 1 La fxyy
60 -1.961970 2 N s 10 -1.281911 1 La px
37 -1.079114 1 La fxxx 4 -1.059763 1 La s
61 0.739681 2 N px 30 -0.554359 1 La dzz
Vector 36 Occ=0.000000D+00 E= 2.508097D-01
MO Center= 6.9D-01, 1.9D-03, -5.1D-06, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 12.710015 1 La s 13 12.287360 1 La px
60 -7.135417 2 N s 10 -4.869362 1 La px
37 -4.140433 1 La fxxx 42 -3.630910 1 La fxzz
4 -3.565892 1 La s 40 -2.923911 1 La fxyy
61 2.711162 2 N px 28 -1.827639 1 La dyy
Vector 37 Occ=0.000000D+00 E= 3.018837D-01
MO Center= 3.0D-03, 7.9D-05, 1.4D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.087935 1 La s 4 -16.088581 1 La s
25 -9.191047 1 La dxx 28 -8.438062 1 La dyy
30 -8.434974 1 La dzz 34 -6.769116 1 La dyy
36 -6.771653 1 La dzz 31 -6.654796 1 La dxx
6 5.976331 1 La s 3 2.665965 1 La s
Vector 38 Occ=0.000000D+00 E= 3.186918D-01
MO Center= 4.2D-02, 1.8D-04, -4.6D-08, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.108216 1 La fxxz 38 0.831997 1 La fxxy
33 0.814872 1 La dxz 46 -0.775098 1 La fzzz
44 -0.727471 1 La fyyz 15 0.643658 1 La pz
27 -0.462824 1 La dxz 21 0.422924 1 La dxz
45 -0.376653 1 La fyzz 63 -0.350265 2 N pz
Vector 39 Occ=0.000000D+00 E= 3.222827D-01
MO Center= 3.0D-02, 1.7D-04, -6.3D-06, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.026322 1 La fxxy 45 -0.875817 1 La fyzz
14 0.840809 1 La py 32 0.825619 1 La dxy
43 -0.828151 1 La fyyy 39 -0.799707 1 La fxxz
26 -0.499098 1 La dxy 20 0.461613 1 La dxy
11 -0.357092 1 La py 46 0.356584 1 La fzzz
Vector 40 Occ=0.000000D+00 E= 4.213164D-01
MO Center= -3.6D-01, -8.9D-04, 5.3D-06, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.415596 1 La s 31 -2.377932 1 La dxx
28 -2.352744 1 La dyy 30 -1.713399 1 La dzz
4 -1.602025 1 La s 56 -1.558513 2 N s
25 1.327887 1 La dxx 60 1.210574 2 N s
19 -1.148983 1 La dxx 57 0.783637 2 N px
Vector 41 Occ=0.000000D+00 E= 4.307481D-01
MO Center= -1.9D-02, 2.5D-05, 4.3D-06, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.267978 1 La dyz 23 -1.650693 1 La dyz
35 -1.076167 1 La dyz 28 1.055737 1 La dyy
30 -1.050418 1 La dzz 22 -0.767137 1 La dyy
24 0.765784 1 La dzz 34 -0.499024 1 La dyy
36 0.500357 1 La dzz 74 0.040847 2 N dyz
Vector 42 Occ=0.000000D+00 E= 4.317731D-01
MO Center= -5.0D-02, -5.3D-05, 1.4D-06, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.019552 1 La dyz 30 1.699607 1 La dzz
23 -1.469806 1 La dyz 5 -1.303037 1 La s
35 -0.957669 1 La dyz 24 -0.947186 1 La dzz
31 0.722301 1 La dxx 34 0.667272 1 La dyy
22 0.636701 1 La dyy 56 0.531886 2 N s
Vector 43 Occ=0.000000D+00 E= 4.603953D-01
MO Center= 5.4D-02, 2.2D-04, 1.5D-06, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.021866 1 La dxz 21 -2.063776 1 La dxz
33 -1.483607 1 La dxz 26 1.192907 1 La dxy
20 -0.814692 1 La dxy 32 -0.585668 1 La dxy
39 0.487312 1 La fxxz 15 0.377077 1 La pz
46 -0.257093 1 La fzzz 44 -0.253144 1 La fyyz
Vector 44 Occ=0.000000D+00 E= 4.631903D-01
MO Center= 5.3D-02, 2.1D-04, -6.5D-07, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 3.045467 1 La dxy 20 -2.055868 1 La dxy
32 -1.503051 1 La dxy 27 -1.202243 1 La dxz
21 0.811586 1 La dxz 33 0.593350 1 La dxz
38 0.520848 1 La fxxy 14 0.435505 1 La py
45 -0.294809 1 La fyzz 43 -0.290584 1 La fyyy
Vector 45 Occ=0.000000D+00 E= 5.617971D-01
MO Center= 1.5D+00, 4.1D-03, 4.1D-06, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -7.625728 2 N s 56 7.306753 2 N s
13 5.619629 1 La px 52 -3.118851 2 N s
4 2.587480 1 La s 42 -2.485357 1 La fxzz
40 -2.465540 1 La fxyy 10 -2.288538 1 La px
16 2.194324 1 La px 31 1.958295 1 La dxx
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 La -0.054053 0.000000 0.000000 -0.000010 -0.000042 0.000010
2 N 3.783442 0.010000 0.000000 0.000010 0.000042 -0.000010
atom: 2 xyz: 2(-) wall time: 267.5 date: Sat Aug 15 02:28:42 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=La1N1 charge=1 mult=2
Caching 1-el integrals
Total DFT energy = -85.973336541392
One electron energy = -163.188483683418
Coulomb energy = 68.072428622513
Exchange-Corr. energy = -10.922381936962
Nuclear repulsion energy = 20.065100456474
Numeric. integr. density = 16.999998446751
Total iterative time = 5.6s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 2 Occ=1.000000D+00 E=-1.642538D+00
MO Center= -2.3D-02, 1.1D-06, -1.9D-06, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.048840 1 La s 3 -0.978513 1 La s
1 -0.482002 1 La s 4 -0.352632 1 La s
Vector 3 Occ=1.000000D+00 E=-1.036944D+00
MO Center= 2.8D-01, -8.0D-04, -3.5D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.469890 1 La px 7 0.306344 1 La px
52 0.199087 2 N s 56 0.102139 2 N s
13 0.072622 1 La px 48 -0.068357 2 N s
53 -0.062385 2 N px 40 0.049633 1 La fxyy
2 0.045605 1 La s 47 -0.045520 2 N s
Vector 4 Occ=1.000000D+00 E=-1.022783D+00
MO Center= -3.1D-02, 2.6D-06, 3.1D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.472921 1 La py 8 0.322733 1 La py
12 -0.186668 1 La pz 14 0.163926 1 La py
9 -0.127387 1 La pz 15 -0.064704 1 La pz
Vector 5 Occ=1.000000D+00 E=-1.013048D+00
MO Center= -3.4D-02, 2.1D-05, -8.4D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.470573 1 La pz 9 0.322992 1 La pz
11 0.185740 1 La py 15 0.171631 1 La pz
8 0.127488 1 La py 14 0.067744 1 La py
Vector 6 Occ=1.000000D+00 E=-7.532945D-01
MO Center= 1.5D+00, -4.2D-03, 1.7D-05, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.568370 2 N s 56 0.306325 2 N s
10 -0.255977 1 La px 3 -0.189760 1 La s
48 -0.182384 2 N s 7 -0.160904 1 La px
2 0.154402 1 La s 47 -0.120189 2 N s
19 0.101219 1 La dxx 13 -0.095135 1 La px
Vector 7 Occ=1.000000D+00 E=-4.321354D-01
MO Center= 1.6D+00, -4.4D-03, 4.1D-05, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.357359 2 N py 20 0.352256 1 La dxy
58 0.322939 2 N py 26 0.254149 1 La dxy
50 0.237833 2 N py 55 -0.141053 2 N pz
21 -0.139041 1 La dxz 59 -0.127467 2 N pz
27 -0.100317 1 La dxz 38 0.095981 1 La fxxy
Vector 8 Occ=1.000000D+00 E=-3.925958D-01
MO Center= 1.5D+00, -4.0D-03, -1.1D-05, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.411121 1 La dxz 55 0.329665 2 N pz
27 0.310386 1 La dxz 59 0.305548 2 N pz
51 0.223175 2 N pz 20 0.162271 1 La dxy
54 0.130122 2 N py 26 0.122511 1 La dxy
58 0.120602 2 N py 39 0.091874 1 La fxxz
Vector 9 Occ=1.000000D+00 E=-3.783290D-01
MO Center= 1.4D+00, -3.6D-03, -5.0D-05, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.368292 2 N px 19 -0.323691 1 La dxx
57 0.270051 2 N px 25 -0.263430 1 La dxx
49 0.250939 2 N px 56 0.208840 2 N s
22 0.174160 1 La dyy 3 0.168289 1 La s
24 0.165613 1 La dzz 60 0.147896 2 N s
Vector 10 Occ=0.000000D+00 E=-2.896149D-01
MO Center= -8.5D-02, 1.4D-04, 5.4D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.568613 1 La dyz 29 0.485438 1 La dyz
5 -0.364603 1 La s 28 -0.344328 1 La dyy
22 -0.336592 1 La dyy 3 0.296271 1 La s
24 0.271877 1 La dzz 2 -0.222620 1 La s
30 0.175141 1 La dzz 35 0.159474 1 La dyz
Vector 11 Occ=0.000000D+00 E=-2.877739D-01
MO Center= -4.6D-02, 4.0D-05, 9.9D-06, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.688987 1 La dyz 29 0.582356 1 La dyz
22 0.321973 1 La dyy 24 -0.322000 1 La dzz
28 0.272124 1 La dyy 30 -0.272191 1 La dzz
35 0.192123 1 La dyz 34 0.089770 1 La dyy
36 -0.089792 1 La dzz 41 -0.052502 1 La fxyz
Vector 12 Occ=0.000000D+00 E=-2.807144D-01
MO Center= -2.7D-01, 6.9D-04, 2.7D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.750141 1 La s 3 -0.528037 1 La s
2 0.404712 1 La s 23 0.302184 1 La dyz
30 0.279340 1 La dzz 29 0.245889 1 La dyz
24 0.224270 1 La dzz 13 -0.198539 1 La px
4 -0.181574 1 La s 1 -0.177704 1 La s
Vector 13 Occ=0.000000D+00 E=-2.371507D-01
MO Center= -2.5D-01, 3.9D-04, 6.3D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.744380 1 La dxy 26 0.687801 1 La dxy
14 -0.410800 1 La py 32 0.401168 1 La dxy
11 0.301040 1 La py 21 -0.293817 1 La dxz
27 -0.271484 1 La dxz 58 -0.216712 2 N py
54 -0.181782 2 N py 15 0.162148 1 La pz
Vector 14 Occ=0.000000D+00 E=-2.242450D-01
MO Center= -2.6D-01, 5.9D-04, -4.0D-05, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.669989 1 La dxz 27 0.633001 1 La dxz
15 -0.493660 1 La pz 33 0.433416 1 La dxz
12 0.360490 1 La pz 20 0.264448 1 La dxy
26 0.249849 1 La dxy 18 -0.221514 1 La pz
59 -0.221043 2 N pz 14 -0.194850 1 La py
Vector 15 Occ=0.000000D+00 E=-1.871209D-01
MO Center= -1.0D+00, 2.6D-03, -1.7D-05, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.678124 1 La s 60 -0.516694 2 N s
10 0.399759 1 La px 31 0.394366 1 La dxx
16 -0.375355 1 La px 61 0.237307 2 N px
57 0.229617 2 N px 30 -0.207818 1 La dzz
28 -0.198882 1 La dyy 6 0.190612 1 La s
Vector 16 Occ=0.000000D+00 E=-1.631247D-01
MO Center= 2.2D-01, -5.9D-04, -1.4D-05, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.931808 1 La py 17 0.863600 1 La py
11 -0.581704 1 La py 38 -0.431591 1 La fxxy
15 -0.367798 1 La pz 18 -0.340870 1 La pz
20 0.329060 1 La dxy 26 0.285261 1 La dxy
45 -0.264458 1 La fyzz 43 -0.259037 1 La fyyy
Vector 17 Occ=0.000000D+00 E=-1.538452D-01
MO Center= 3.0D-01, -8.5D-04, 1.1D-05, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.878396 1 La pz 15 0.805084 1 La pz
12 -0.509238 1 La pz 39 -0.423686 1 La fxxz
21 0.385853 1 La dxz 17 0.346709 1 La py
27 0.340668 1 La dxz 14 0.317766 1 La py
33 0.231895 1 La dxz 46 -0.215612 1 La fzzz
Vector 18 Occ=0.000000D+00 E=-1.010401D-01
MO Center= 1.8D+00, -4.9D-03, 7.4D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.818276 1 La s 16 1.431363 1 La px
60 -1.317302 2 N s 5 1.104287 1 La s
13 0.777689 1 La px 4 -0.601563 1 La s
36 -0.562253 1 La dzz 34 -0.526955 1 La dyy
28 -0.451570 1 La dyy 30 -0.438716 1 La dzz
Vector 19 Occ=0.000000D+00 E=-7.466067D-02
MO Center= -1.5D+00, 3.8D-03, 5.9D-06, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.715691 1 La s 60 2.341202 2 N s
31 -2.177943 1 La dxx 16 -1.517578 1 La px
4 -1.258146 1 La s 36 -0.986698 1 La dzz
34 -0.976880 1 La dyy 25 -0.882072 1 La dxx
28 -0.720861 1 La dyy 30 -0.716329 1 La dzz
Vector 20 Occ=0.000000D+00 E=-3.925421D-02
MO Center= -3.7D-03, 1.4D-04, -1.0D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.044443 1 La dxy 33 -0.806966 1 La dxz
26 -0.736897 1 La dxy 20 -0.456098 1 La dxy
27 0.290861 1 La dxz 21 0.180027 1 La dxz
17 0.123555 1 La py 62 -0.089327 2 N py
38 -0.080106 1 La fxxy 58 -0.059258 2 N py
Vector 21 Occ=0.000000D+00 E=-3.480601D-02
MO Center= -5.3D-02, -2.7D-04, -1.6D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.108663 1 La dxz 32 0.832297 1 La dxy
27 -0.765411 1 La dxz 21 -0.457663 1 La dxz
26 -0.302111 1 La dxy 20 -0.180641 1 La dxy
18 0.157747 1 La pz 63 -0.148231 2 N pz
39 -0.089093 1 La fxxz 17 0.062263 1 La py
Vector 22 Occ=0.000000D+00 E=-3.298089D-02
MO Center= -2.8D-02, 2.9D-04, -9.6D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.517048 1 La dyz 34 0.697748 1 La dyy
36 -0.699382 1 La dzz 29 -0.590320 1 La dyz
23 -0.400967 1 La dyz 28 -0.272145 1 La dyy
30 0.271522 1 La dzz 22 -0.184593 1 La dyy
24 0.184666 1 La dzz
Vector 23 Occ=0.000000D+00 E=-3.294893D-02
MO Center= -2.5D-02, 7.9D-05, 1.1D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.395842 1 La dyz 34 -0.866519 1 La dyy
36 0.649198 1 La dzz 29 -0.543070 1 La dyz
23 -0.368693 1 La dyz 30 -0.336447 1 La dzz
28 0.253274 1 La dyy 22 0.204980 1 La dyy
24 -0.195362 1 La dzz 5 0.193126 1 La s
Vector 24 Occ=0.000000D+00 E=-4.185287D-03
MO Center= -8.4D-01, 1.9D-03, 4.7D-05, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.811252 2 N s 6 1.263483 1 La s
56 -1.211445 2 N s 36 -1.204333 1 La dzz
34 -1.165707 1 La dyy 61 -1.051245 2 N px
25 -0.897473 1 La dxx 4 -0.892631 1 La s
13 0.816916 1 La px 16 -0.605793 1 La px
Vector 25 Occ=0.000000D+00 E= 1.190587D-02
MO Center= 2.3D+00, -6.3D-03, 6.2D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.348742 1 La s 4 -3.589989 1 La s
6 3.293387 1 La s 60 -2.800219 2 N s
36 -2.514567 1 La dzz 34 -2.478450 1 La dyy
25 -2.135641 1 La dxx 61 1.963413 2 N px
31 -1.870415 1 La dxx 28 -1.550425 1 La dyy
Vector 26 Occ=0.000000D+00 E= 4.599334D-02
MO Center= 1.7D+00, -6.4D-03, 7.9D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -2.394924 2 N py 32 2.313563 1 La dxy
17 1.463616 1 La py 63 0.945301 2 N pz
33 -0.913188 1 La dxz 14 -0.605211 1 La py
18 -0.577700 1 La pz 58 0.458036 2 N py
11 0.314770 1 La py 26 -0.287314 1 La dxy
Vector 27 Occ=0.000000D+00 E= 5.241971D-02
MO Center= 1.2D+00, -1.4D-03, -1.6D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.690455 1 La s 6 5.688897 1 La s
4 -4.772377 1 La s 34 -3.539569 1 La dyy
36 -3.548720 1 La dzz 60 -2.846474 2 N s
31 -2.470815 1 La dxx 28 -2.356722 1 La dyy
30 -2.353492 1 La dzz 25 -2.106548 1 La dxx
Vector 28 Occ=0.000000D+00 E= 5.359883D-02
MO Center= 1.7D+00, -4.2D-03, 7.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 -2.402712 2 N pz 33 2.266140 1 La dxz
18 1.460437 1 La pz 62 -0.948370 2 N py
32 0.894456 1 La dxy 15 -0.671576 1 La pz
17 0.576445 1 La py 59 0.494453 2 N pz
12 0.342617 1 La pz 27 -0.289037 1 La dxz
Vector 29 Occ=0.000000D+00 E= 6.714753D-02
MO Center= 3.0D-02, 2.2D-04, -1.4D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.752521 1 La py 11 -2.959424 1 La py
15 -2.665370 1 La pz 38 -2.337665 1 La fxxy
45 -2.167291 1 La fyzz 43 -2.152200 1 La fyyy
12 1.168150 1 La pz 39 0.922729 1 La fxxz
46 0.858943 1 La fzzz 44 0.827214 1 La fyyz
Vector 30 Occ=0.000000D+00 E= 7.031367D-02
MO Center= 1.4D-02, -3.5D-04, 4.6D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.676919 2 N s 31 -5.290950 1 La dxx
5 4.672788 1 La s 4 -4.124567 1 La s
16 -3.428818 1 La px 6 3.333095 1 La s
56 -2.974791 2 N s 34 -2.351271 1 La dyy
36 -2.348085 1 La dzz 28 -2.059088 1 La dyy
Vector 31 Occ=0.000000D+00 E= 7.226764D-02
MO Center= 5.9D-02, -1.9D-04, 4.1D-05, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.786459 1 La pz 12 -2.973392 1 La pz
14 2.678736 1 La py 39 -2.354266 1 La fxxz
46 -2.174848 1 La fzzz 44 -2.158798 1 La fyyz
11 -1.173651 1 La py 38 -0.929269 1 La fxxy
45 -0.882308 1 La fyzz 43 -0.848386 1 La fyyy
Vector 32 Occ=0.000000D+00 E= 2.373409D-01
MO Center= 1.4D-01, -4.6D-04, -8.5D-07, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 4.112990 1 La px 5 3.059462 1 La s
60 -2.562932 2 N s 41 -2.436787 1 La fxyz
42 -2.385454 1 La fxzz 10 -1.629965 1 La px
37 -1.375174 1 La fxxx 61 0.965391 2 N px
16 0.612493 1 La px 4 -0.571905 1 La s
Vector 33 Occ=0.000000D+00 E= 2.380846D-01
MO Center= 5.6D-02, -2.4D-04, -4.3D-06, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.753555 1 La fxyz 40 1.287848 1 La fxyy
42 -1.288637 1 La fxzz 74 0.135094 2 N dyz
73 0.063192 2 N dyy 75 -0.063213 2 N dzz
Vector 34 Occ=0.000000D+00 E= 2.413201D-01
MO Center= -2.9D-02, -1.2D-05, 4.8D-06, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.161447 1 La fyzz 44 -0.974072 1 La fyyz
43 -0.751486 1 La fyyy 46 0.255673 1 La fzzz
15 0.130358 1 La pz 14 0.058239 1 La py
12 -0.052814 1 La pz 39 -0.034930 1 La fxxz
Vector 35 Occ=0.000000D+00 E= 2.413208D-01
MO Center= -2.9D-02, -1.1D-05, 7.7D-06, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.207662 1 La fyyz 45 0.870377 1 La fyzz
46 -0.705242 1 La fzzz 43 -0.359350 1 La fyyy
14 0.126139 1 La py 15 -0.056150 1 La pz
11 -0.051014 1 La py 38 -0.026538 1 La fxxy
Vector 36 Occ=0.000000D+00 E= 2.473259D-01
MO Center= 7.0D-01, -1.9D-03, -3.1D-06, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 12.177274 1 La px 5 11.279276 1 La s
60 -6.969807 2 N s 10 -4.822034 1 La px
37 -4.086892 1 La fxxx 40 -3.701943 1 La fxyy
4 -2.947817 1 La s 42 -2.811542 1 La fxzz
61 2.664257 2 N px 16 1.625789 1 La px
Vector 37 Occ=0.000000D+00 E= 2.999117D-01
MO Center= -4.2D-02, 9.6D-05, -2.2D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.709202 1 La s 4 -16.283644 1 La s
25 -9.257421 1 La dxx 28 -8.525546 1 La dyy
30 -8.531894 1 La dzz 34 -6.848239 1 La dyy
36 -6.840143 1 La dzz 31 -6.685161 1 La dxx
6 6.028772 1 La s 3 2.708506 1 La s
Vector 38 Occ=0.000000D+00 E= 3.037047D-01
MO Center= 5.4D-02, -3.0D-04, 3.1D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.140766 1 La fxxy 39 -0.845007 1 La fxxz
32 0.813632 1 La dxy 45 -0.737340 1 La fyzz
43 -0.723861 1 La fyyy 14 0.556004 1 La py
26 -0.391995 1 La dxy 62 -0.393230 2 N py
20 0.321438 1 La dxy 33 -0.321156 1 La dxz
Vector 39 Occ=0.000000D+00 E= 3.175629D-01
MO Center= 4.7D-02, -2.0D-04, -9.5D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.125062 1 La fxxz 38 0.838774 1 La fxxy
33 0.809680 1 La dxz 46 -0.750793 1 La fzzz
44 -0.741107 1 La fyyz 15 0.604014 1 La pz
27 -0.436308 1 La dxz 21 0.389334 1 La dxz
63 -0.363549 2 N pz 32 0.319588 1 La dxy
Vector 40 Occ=0.000000D+00 E= 4.198857D-01
MO Center= -3.8D-01, 9.1D-04, 1.4D-06, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.304856 1 La s 31 -2.386209 1 La dxx
28 -2.159249 1 La dyy 30 -1.879582 1 La dzz
4 -1.572327 1 La s 56 -1.422488 2 N s
25 1.407776 1 La dxx 19 -1.180120 1 La dxx
60 1.157221 2 N s 57 0.780611 2 N px
Vector 41 Occ=0.000000D+00 E= 4.296140D-01
MO Center= -2.1D-02, -2.5D-05, -3.1D-06, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.287370 1 La dyz 23 -1.665164 1 La dyz
35 -1.087702 1 La dyz 28 1.043237 1 La dyy
30 -1.037987 1 La dzz 22 -0.758526 1 La dyy
24 0.756574 1 La dzz 34 -0.494752 1 La dyy
36 0.494915 1 La dzz 74 0.051611 2 N dyz
Vector 42 Occ=0.000000D+00 E= 4.298531D-01
MO Center= -2.6D-02, -1.1D-05, -4.7D-06, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.064564 1 La dyz 23 -1.503056 1 La dyz
30 1.317301 1 La dzz 35 -0.981783 1 La dyz
28 -0.952759 1 La dyy 24 -0.894968 1 La dzz
22 0.757701 1 La dyy 34 0.543738 1 La dyy
36 -0.535760 1 La dzz 5 -0.295218 1 La s
Vector 43 Occ=0.000000D+00 E= 4.490364D-01
MO Center= 5.2D-02, -2.1D-04, 2.5D-06, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.984487 1 La dxy 20 -2.067703 1 La dxy
32 -1.470940 1 La dxy 27 -1.178016 1 La dxz
21 0.816149 1 La dxz 33 0.580599 1 La dxz
38 0.378583 1 La fxxy 14 0.298566 1 La py
43 -0.206659 1 La fyyy 45 -0.203736 1 La fyzz
Vector 44 Occ=0.000000D+00 E= 4.590992D-01
MO Center= 5.5D-02, -2.1D-04, 5.4D-06, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.007289 1 La dxz 21 -2.067168 1 La dxz
33 -1.476310 1 La dxz 26 1.186991 1 La dxy
20 -0.815921 1 La dxy 32 -0.582706 1 La dxy
39 0.448058 1 La fxxz 15 0.354615 1 La pz
44 -0.243013 1 La fyyz 46 -0.239504 1 La fzzz
Vector 45 Occ=0.000000D+00 E= 5.448893D-01
MO Center= 1.5D+00, -4.2D-03, 7.0D-05, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 8.127470 2 N s 60 -7.883597 2 N s
13 4.880170 1 La px 52 -3.309266 2 N s
4 2.397234 1 La s 16 2.278852 1 La px
40 -2.224919 1 La fxyy 42 -2.198889 1 La fxzz
31 2.086472 1 La dxx 10 -2.049599 1 La px
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 2 Occ=1.000000D+00 E=-1.640880D+00
MO Center= -2.4D-02, -4.6D-06, -6.0D-07, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.050103 1 La s 3 -0.982987 1 La s
1 -0.482507 1 La s 4 -0.346934 1 La s
Vector 3 Occ=1.000000D+00 E=-1.027434D+00
MO Center= 2.1D-01, -6.4D-04, 3.0D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.481733 1 La px 7 0.315368 1 La px
52 0.169266 2 N s 13 0.085989 1 La px
56 0.080582 2 N s 53 -0.059455 2 N px
48 -0.058373 2 N s 42 0.040206 1 La fxzz
47 -0.039015 2 N s 4 -0.038495 1 La s
Vector 4 Occ=1.000000D+00 E=-1.018738D+00
MO Center= -3.3D-02, 1.1D-05, -2.3D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.471835 1 La py 8 0.323406 1 La py
12 -0.186239 1 La pz 14 0.169442 1 La py
9 -0.127653 1 La pz 15 -0.066883 1 La pz
Vector 5 Occ=1.000000D+00 E=-1.013385D+00
MO Center= -3.5D-02, 9.3D-06, -5.7D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.470845 1 La pz 9 0.322955 1 La pz
11 0.185848 1 La py 15 0.170872 1 La pz
8 0.127474 1 La py 14 0.067443 1 La py
Vector 6 Occ=1.000000D+00 E=-7.113945D-01
MO Center= 1.6D+00, -4.2D-03, 8.6D-07, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.559659 2 N s 56 0.322359 2 N s
10 -0.226711 1 La px 3 -0.199254 1 La s
48 -0.182384 2 N s 2 0.158366 1 La s
7 -0.144887 1 La px 47 -0.120698 2 N s
19 0.114036 1 La dxx 13 -0.105236 1 La px
Vector 7 Occ=1.000000D+00 E=-3.774977D-01
MO Center= 1.4D+00, -3.7D-03, 2.0D-05, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.452843 1 La dxz 27 0.347013 1 La dxz
55 0.312175 2 N pz 59 0.291497 2 N pz
51 0.212557 2 N pz 20 0.178740 1 La dxy
26 0.136968 1 La dxy 54 0.123218 2 N py
58 0.115056 2 N py 39 0.090556 1 La fxxz
Vector 8 Occ=1.000000D+00 E=-3.636047D-01
MO Center= 1.4D+00, -3.4D-03, -9.6D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -0.352959 2 N px 19 0.343894 1 La dxx
25 0.266256 1 La dxx 57 -0.255427 2 N px
49 -0.241489 2 N px 56 -0.229176 2 N s
22 -0.190373 1 La dyy 24 -0.169437 1 La dzz
60 -0.154822 2 N s 3 -0.142577 1 La s
Vector 9 Occ=0.000000D+00 E=-3.597515D-01
MO Center= 1.3D+00, -3.7D-03, 1.1D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.505478 1 La dxy 26 0.385968 1 La dxy
54 0.290546 2 N py 58 0.274592 2 N py
21 -0.199520 1 La dxz 50 0.196728 2 N py
27 -0.152347 1 La dxz 55 -0.114681 2 N pz
59 -0.108384 2 N pz 32 0.090669 1 La dxy
Vector 10 Occ=0.000000D+00 E=-2.867063D-01
MO Center= -6.1D-02, 8.0D-05, 1.6D-06, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.618030 1 La dyz 29 0.524429 1 La dyz
22 -0.347243 1 La dyy 28 -0.332334 1 La dyy
24 0.316767 1 La dzz 30 0.231105 1 La dzz
5 -0.216363 1 La s 3 0.171740 1 La s
35 0.171346 1 La dyz 2 -0.133446 1 La s
Vector 11 Occ=0.000000D+00 E=-2.864981D-01
MO Center= -4.8D-02, 2.8D-05, 1.6D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.690047 1 La dyz 29 0.582990 1 La dyz
22 0.321211 1 La dyy 24 -0.321288 1 La dzz
28 0.271280 1 La dyy 30 -0.271535 1 La dzz
35 0.193874 1 La dyz 34 0.090219 1 La dyy
36 -0.090300 1 La dzz 41 -0.056181 1 La fxyz
Vector 12 Occ=0.000000D+00 E=-2.807878D-01
MO Center= -3.3D-01, 7.5D-04, -3.8D-06, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.820184 1 La s 3 -0.584572 1 La s
2 0.443810 1 La s 13 -0.236370 1 La px
30 0.234801 1 La dzz 1 -0.194794 1 La s
60 -0.194068 2 N s 4 -0.184870 1 La s
23 0.174725 1 La dyz 24 0.154530 1 La dzz
Vector 13 Occ=0.000000D+00 E=-2.214748D-01
MO Center= -2.4D-01, 5.8D-04, 1.0D-05, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.629683 1 La dxz 27 0.597744 1 La dxz
15 -0.534063 1 La pz 33 0.435175 1 La dxz
12 0.388862 1 La pz 18 -0.254803 1 La pz
20 0.248540 1 La dxy 26 0.235933 1 La dxy
59 -0.225135 2 N pz 14 -0.210799 1 La py
Vector 14 Occ=0.000000D+00 E=-2.152596D-01
MO Center= -2.0D-01, 6.2D-04, -8.0D-05, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.610913 1 La py 20 -0.583609 1 La dxy
26 -0.552330 1 La dxy 11 -0.434549 1 La py
32 -0.409496 1 La dxy 17 0.303282 1 La py
15 -0.241135 1 La pz 21 0.230358 1 La dxz
58 0.229077 2 N py 43 -0.219427 1 La fyyy
Vector 15 Occ=0.000000D+00 E=-1.839559D-01
MO Center= -9.6D-01, 2.5D-03, -2.8D-06, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.637160 1 La s 60 -0.507259 2 N s
31 0.414655 1 La dxx 16 -0.374368 1 La px
10 0.370982 1 La px 57 0.236417 2 N px
61 0.234790 2 N px 6 0.204719 1 La s
30 -0.201529 1 La dzz 36 -0.197913 1 La dzz
Vector 16 Occ=0.000000D+00 E=-1.522953D-01
MO Center= 3.4D-01, -9.5D-04, -5.3D-06, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.882704 1 La pz 15 0.763436 1 La pz
12 -0.481610 1 La pz 39 -0.431508 1 La fxxz
21 0.408823 1 La dxz 27 0.364564 1 La dxz
17 0.348433 1 La py 14 0.301350 1 La py
33 0.259492 1 La dxz 63 -0.237307 2 N pz
Vector 17 Occ=0.000000D+00 E=-1.494074D-01
MO Center= 4.1D-01, -1.1D-03, -5.2D-06, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.876578 1 La py 14 0.790623 1 La py
11 -0.481126 1 La py 38 -0.473637 1 La fxxy
20 0.434146 1 La dxy 26 0.386465 1 La dxy
18 -0.346014 1 La pz 32 0.321252 1 La dxy
15 -0.312088 1 La pz 62 -0.292028 2 N py
Vector 18 Occ=0.000000D+00 E=-9.554610D-02
MO Center= 1.8D+00, -4.8D-03, -2.9D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.223594 1 La s 16 1.370088 1 La px
60 -1.317644 2 N s 5 1.228115 1 La s
13 0.782053 1 La px 4 -0.741473 1 La s
34 -0.660420 1 La dyy 36 -0.650892 1 La dzz
30 -0.525368 1 La dzz 28 -0.517064 1 La dyy
Vector 19 Occ=0.000000D+00 E=-7.389587D-02
MO Center= -1.5D+00, 3.7D-03, 1.1D-08, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.474357 1 La s 60 2.667162 2 N s
31 -2.216656 1 La dxx 16 -1.740462 1 La px
4 -1.153639 1 La s 34 -0.898847 1 La dyy
36 -0.893764 1 La dzz 5 -0.869443 1 La s
25 -0.846799 1 La dxx 13 -0.775705 1 La px
Vector 20 Occ=0.000000D+00 E=-3.484835D-02
MO Center= -8.7D-02, 5.1D-04, 2.7D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.148049 1 La dxz 32 0.847825 1 La dxy
27 -0.769288 1 La dxz 21 -0.457235 1 La dxz
26 -0.303635 1 La dxy 63 -0.187766 2 N pz
18 0.179734 1 La pz 20 -0.180470 1 La dxy
39 -0.104845 1 La fxxz 15 0.088556 1 La pz
Vector 21 Occ=0.000000D+00 E=-3.268414D-02
MO Center= -2.8D-02, -2.7D-04, 1.4D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.507014 1 La dyz 34 0.705044 1 La dyy
36 -0.705013 1 La dzz 29 -0.588684 1 La dyz
23 -0.396886 1 La dyz 28 -0.275412 1 La dyy
30 0.275406 1 La dzz 22 -0.185671 1 La dyy
24 0.185667 1 La dzz
Vector 22 Occ=0.000000D+00 E=-3.201397D-02
MO Center= -2.9D-02, 6.1D-04, -3.5D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.408915 1 La dyz 36 0.755897 1 La dzz
34 -0.749890 1 La dyy 29 -0.549450 1 La dyz
23 -0.370882 1 La dyz 28 0.317575 1 La dyy
30 -0.269662 1 La dzz 22 0.204032 1 La dyy
24 -0.192336 1 La dzz 5 -0.119460 1 La s
Vector 23 Occ=0.000000D+00 E=-3.087038D-02
MO Center= -1.2D-01, -4.2D-04, 2.2D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.165525 1 La dxy 33 -0.854742 1 La dxz
26 -0.758138 1 La dxy 20 -0.458181 1 La dxy
27 0.299240 1 La dxz 62 -0.207297 2 N py
17 0.185301 1 La py 21 0.180845 1 La dxz
38 -0.119167 1 La fxxy 14 0.112547 1 La py
Vector 24 Occ=0.000000D+00 E=-2.679945D-03
MO Center= -8.0D-01, 2.1D-03, -3.7D-05, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.545878 1 La s 60 1.402181 2 N s
36 -1.393615 1 La dzz 34 -1.338567 1 La dyy
56 -1.133021 2 N s 4 -1.085444 1 La s
25 -1.025373 1 La dxx 61 -0.949503 2 N px
13 0.869608 1 La px 10 -0.574645 1 La px
Vector 25 Occ=0.000000D+00 E= 1.473154D-02
MO Center= 2.2D+00, -5.9D-03, -2.5D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.791545 1 La s 4 -3.841730 1 La s
6 3.488115 1 La s 60 -2.635976 2 N s
34 -2.611059 1 La dyy 36 -2.599267 1 La dzz
25 -2.202596 1 La dxx 31 -2.191259 1 La dxx
61 1.977997 2 N px 28 -1.682504 1 La dyy
Vector 26 Occ=0.000000D+00 E= 5.464157D-02
MO Center= 1.2D+00, -2.6D-03, -9.5D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.704633 1 La s 6 5.754156 1 La s
4 -4.905227 1 La s 34 -3.583402 1 La dyy
36 -3.576304 1 La dzz 31 -2.737393 1 La dxx
28 -2.432231 1 La dyy 30 -2.434285 1 La dzz
60 -2.356605 2 N s 25 -2.125281 1 La dxx
Vector 27 Occ=0.000000D+00 E= 5.568128D-02
MO Center= 1.7D+00, -4.3D-03, 6.0D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 -2.383904 2 N pz 33 2.211346 1 La dxz
18 1.480633 1 La pz 15 -0.943722 1 La pz
62 -0.940907 2 N py 32 0.872796 1 La dxy
17 0.584379 1 La py 59 0.512808 2 N pz
12 0.461984 1 La pz 14 -0.372391 1 La py
Vector 28 Occ=0.000000D+00 E= 5.977523D-02
MO Center= 1.5D+00, -5.1D-03, 3.8D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -2.301504 2 N py 32 2.106437 1 La dxy
14 -1.733717 1 La py 17 1.544228 1 La py
63 0.908367 2 N pz 33 -0.831378 1 La dxz
11 0.808537 1 La py 15 0.684429 1 La pz
18 -0.609506 1 La pz 43 0.571106 1 La fyyy
Vector 29 Occ=0.000000D+00 E= 7.050959D-02
MO Center= 3.0D-01, -6.0D-04, -9.8D-05, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.550214 1 La py 11 -2.861646 1 La py
15 -2.588747 1 La pz 38 -2.311975 1 La fxxy
45 -2.089635 1 La fyzz 43 -2.078562 1 La fyyy
12 1.130970 1 La pz 39 0.913717 1 La fxxz
32 0.884183 1 La dxy 62 -0.868719 2 N py
Vector 30 Occ=0.000000D+00 E= 7.160345D-02
MO Center= 1.2D-01, -3.4D-04, 1.3D-04, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.754765 1 La pz 12 -2.957655 1 La pz
14 2.669414 1 La py 39 -2.352152 1 La fxxz
46 -2.161394 1 La fzzz 44 -2.150604 1 La fyyz
11 -1.168833 1 La py 38 -0.929557 1 La fxxy
45 -0.870223 1 La fyzz 43 -0.847379 1 La fyyy
Vector 31 Occ=0.000000D+00 E= 7.488878D-02
MO Center= 1.5D-01, -8.4D-04, 2.8D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.996261 2 N s 31 -5.056810 1 La dxx
5 3.815810 1 La s 4 -3.760051 1 La s
16 -3.533781 1 La px 56 -3.217081 2 N s
6 2.923174 1 La s 34 -2.103897 1 La dyy
36 -2.094312 1 La dzz 28 -1.878936 1 La dyy
Vector 32 Occ=0.000000D+00 E= 2.415573D-01
MO Center= -2.8D-02, 9.2D-08, -7.1D-07, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.164223 1 La fyyz 45 0.957330 1 La fyzz
46 -0.690380 1 La fzzz 43 -0.398322 1 La fyyy
14 0.112123 1 La py 11 -0.046257 1 La py
15 -0.043914 1 La pz 38 0.040367 1 La fxxy
32 0.031866 1 La dxy
Vector 33 Occ=0.000000D+00 E= 2.415883D-01
MO Center= -2.8D-02, -9.1D-07, 4.0D-07, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.118548 1 La fyzz 44 -1.073189 1 La fyyz
43 -0.736050 1 La fyyy 46 0.282472 1 La fzzz
15 0.103528 1 La pz 39 0.044638 1 La fxxz
12 -0.042750 1 La pz 14 0.041102 1 La py
33 0.031463 1 La dxz
Vector 34 Occ=0.000000D+00 E= 2.466133D-01
MO Center= 4.2D-02, -2.0D-04, 5.1D-06, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.768145 1 La fxyz 40 1.291329 1 La fxyy
42 -1.292503 1 La fxzz 74 0.117260 2 N dyz
73 0.054708 2 N dyy 75 -0.054749 2 N dzz
23 0.036574 1 La dyz
Vector 35 Occ=0.000000D+00 E= 2.469918D-01
MO Center= 8.9D-02, -3.2D-04, -3.7D-06, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.623482 1 La s 13 3.232714 1 La px
41 2.499213 1 La fxyz 40 -2.206885 1 La fxyy
60 -1.961970 2 N s 10 -1.281911 1 La px
37 -1.079114 1 La fxxx 4 -1.059763 1 La s
61 0.739681 2 N px 30 -0.554359 1 La dzz
Vector 36 Occ=0.000000D+00 E= 2.508097D-01
MO Center= 6.9D-01, -1.9D-03, 5.1D-06, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 12.710015 1 La s 13 12.287360 1 La px
60 -7.135417 2 N s 10 -4.869362 1 La px
37 -4.140433 1 La fxxx 42 -3.630910 1 La fxzz
4 -3.565892 1 La s 40 -2.923911 1 La fxyy
61 2.711162 2 N px 28 -1.827639 1 La dyy
Vector 37 Occ=0.000000D+00 E= 3.018837D-01
MO Center= 3.0D-03, -7.9D-05, -1.4D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.087935 1 La s 4 -16.088581 1 La s
25 -9.191047 1 La dxx 28 -8.438062 1 La dyy
30 -8.434974 1 La dzz 34 -6.769116 1 La dyy
36 -6.771653 1 La dzz 31 -6.654796 1 La dxx
6 5.976331 1 La s 3 2.665965 1 La s
Vector 38 Occ=0.000000D+00 E= 3.186918D-01
MO Center= 4.2D-02, -1.8D-04, 4.6D-08, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.108216 1 La fxxz 38 0.831997 1 La fxxy
33 0.814872 1 La dxz 46 -0.775098 1 La fzzz
44 -0.727471 1 La fyyz 15 0.643658 1 La pz
27 -0.462824 1 La dxz 21 0.422924 1 La dxz
45 -0.376653 1 La fyzz 63 -0.350265 2 N pz
Vector 39 Occ=0.000000D+00 E= 3.222827D-01
MO Center= 3.0D-02, -1.7D-04, 6.3D-06, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.026322 1 La fxxy 45 -0.875817 1 La fyzz
14 0.840809 1 La py 32 0.825619 1 La dxy
43 -0.828151 1 La fyyy 39 -0.799707 1 La fxxz
26 -0.499098 1 La dxy 20 0.461613 1 La dxy
11 -0.357092 1 La py 46 0.356584 1 La fzzz
Vector 40 Occ=0.000000D+00 E= 4.213164D-01
MO Center= -3.6D-01, 8.9D-04, -5.3D-06, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.415596 1 La s 31 -2.377932 1 La dxx
28 -2.352744 1 La dyy 30 -1.713399 1 La dzz
4 -1.602025 1 La s 56 -1.558513 2 N s
25 1.327887 1 La dxx 60 1.210574 2 N s
19 -1.148983 1 La dxx 57 0.783637 2 N px
Vector 41 Occ=0.000000D+00 E= 4.307481D-01
MO Center= -1.9D-02, -2.5D-05, -4.3D-06, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.267978 1 La dyz 23 -1.650693 1 La dyz
35 -1.076167 1 La dyz 28 1.055737 1 La dyy
30 -1.050418 1 La dzz 22 -0.767137 1 La dyy
24 0.765784 1 La dzz 34 -0.499024 1 La dyy
36 0.500357 1 La dzz 74 0.040847 2 N dyz
Vector 42 Occ=0.000000D+00 E= 4.317731D-01
MO Center= -5.0D-02, 5.3D-05, -1.4D-06, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.019552 1 La dyz 30 1.699607 1 La dzz
23 -1.469806 1 La dyz 5 -1.303037 1 La s
35 -0.957669 1 La dyz 24 -0.947186 1 La dzz
31 0.722301 1 La dxx 34 0.667272 1 La dyy
22 0.636701 1 La dyy 56 0.531886 2 N s
Vector 43 Occ=0.000000D+00 E= 4.603953D-01
MO Center= 5.4D-02, -2.2D-04, -1.5D-06, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.021866 1 La dxz 21 -2.063776 1 La dxz
33 -1.483607 1 La dxz 26 1.192907 1 La dxy
20 -0.814692 1 La dxy 32 -0.585668 1 La dxy
39 0.487312 1 La fxxz 15 0.377077 1 La pz
46 -0.257093 1 La fzzz 44 -0.253144 1 La fyyz
Vector 44 Occ=0.000000D+00 E= 4.631903D-01
MO Center= 5.3D-02, -2.1D-04, 6.5D-07, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 3.045467 1 La dxy 20 -2.055868 1 La dxy
32 -1.503051 1 La dxy 27 -1.202243 1 La dxz
21 0.811586 1 La dxz 33 0.593350 1 La dxz
38 0.520848 1 La fxxy 14 0.435505 1 La py
45 -0.294809 1 La fyzz 43 -0.290584 1 La fyyy
Vector 45 Occ=0.000000D+00 E= 5.617971D-01
MO Center= 1.5D+00, -4.1D-03, -4.1D-06, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -7.625728 2 N s 56 7.306753 2 N s
13 5.619629 1 La px 52 -3.118851 2 N s
4 2.587480 1 La s 42 -2.485357 1 La fxzz
40 -2.465540 1 La fxyy 10 -2.288538 1 La px
16 2.194324 1 La px 31 1.958295 1 La dxx
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 La -0.054053 0.000000 0.000000 -0.000010 0.000042 -0.000010
2 N 3.783442 -0.010000 0.000000 0.000010 -0.000042 0.000010
atom: 2 xyz: 3(+) wall time: 277.5 date: Sat Aug 15 02:28:52 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=La1N1 charge=1 mult=2
Caching 1-el integrals
Total DFT energy = -85.973336547752
One electron energy = -163.188492958161
Coulomb energy = 68.072439783831
Exchange-Corr. energy = -10.922383829896
Nuclear repulsion energy = 20.065100456474
Numeric. integr. density = 16.999998446766
Total iterative time = 4.7s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 2 Occ=1.000000D+00 E=-1.642538D+00
MO Center= -2.3D-02, 4.0D-06, 3.9D-06, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.048841 1 La s 3 -0.978514 1 La s
1 -0.482002 1 La s 4 -0.352631 1 La s
Vector 3 Occ=1.000000D+00 E=-1.036944D+00
MO Center= 2.8D-01, 7.5D-07, 8.0D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.469889 1 La px 7 0.306345 1 La px
52 0.199088 2 N s 56 0.102138 2 N s
13 0.072625 1 La px 48 -0.068357 2 N s
53 -0.062385 2 N px 40 0.049632 1 La fxyy
2 0.045605 1 La s 47 -0.045520 2 N s
Vector 4 Occ=1.000000D+00 E=-1.022783D+00
MO Center= -3.1D-02, -5.8D-06, -8.0D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.472923 1 La py 8 0.322735 1 La py
12 -0.186664 1 La pz 14 0.163927 1 La py
9 -0.127384 1 La pz 15 -0.064703 1 La pz
Vector 5 Occ=1.000000D+00 E=-1.013047D+00
MO Center= -3.4D-02, 7.2D-06, -3.8D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.470572 1 La pz 9 0.322992 1 La pz
11 0.185737 1 La py 15 0.171632 1 La pz
8 0.127486 1 La py 14 0.067744 1 La py
Vector 6 Occ=1.000000D+00 E=-7.532940D-01
MO Center= 1.5D+00, -1.3D-05, 4.1D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.568371 2 N s 56 0.306324 2 N s
10 -0.255976 1 La px 3 -0.189759 1 La s
48 -0.182384 2 N s 7 -0.160904 1 La px
2 0.154401 1 La s 47 -0.120189 2 N s
19 0.101219 1 La dxx 13 -0.095138 1 La px
Vector 7 Occ=1.000000D+00 E=-4.321348D-01
MO Center= 1.6D+00, -3.7D-05, 4.3D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.357360 2 N py 20 0.352262 1 La dxy
58 0.322939 2 N py 26 0.254152 1 La dxy
50 0.237833 2 N py 55 -0.141052 2 N pz
21 -0.139038 1 La dxz 59 -0.127466 2 N pz
27 -0.100314 1 La dxz 38 0.095983 1 La fxxy
Vector 8 Occ=1.000000D+00 E=-3.925954D-01
MO Center= 1.5D+00, 8.7D-06, 4.0D-03, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.411108 1 La dxz 55 0.329669 2 N pz
27 0.310372 1 La dxz 59 0.305550 2 N pz
51 0.223177 2 N pz 20 0.162269 1 La dxy
54 0.130123 2 N py 26 0.122507 1 La dxy
58 0.120603 2 N py 39 0.091872 1 La fxxz
Vector 9 Occ=1.000000D+00 E=-3.783285D-01
MO Center= 1.4D+00, 4.0D-05, 3.7D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.368293 2 N px 19 -0.323692 1 La dxx
57 0.270050 2 N px 25 -0.263430 1 La dxx
49 0.250939 2 N px 56 0.208841 2 N s
22 0.174164 1 La dyy 3 0.168285 1 La s
24 0.165609 1 La dzz 60 0.147895 2 N s
Vector 10 Occ=0.000000D+00 E=-2.896149D-01
MO Center= -8.5D-02, 9.0D-06, -1.5D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.568606 1 La dyz 29 0.485432 1 La dyz
5 -0.364606 1 La s 28 -0.344333 1 La dyy
22 -0.336597 1 La dyy 3 0.296274 1 La s
24 0.271877 1 La dzz 2 -0.222622 1 La s
30 0.175141 1 La dzz 35 0.159472 1 La dyz
Vector 11 Occ=0.000000D+00 E=-2.877738D-01
MO Center= -4.6D-02, -3.0D-06, -6.0D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.688993 1 La dyz 29 0.582361 1 La dyz
22 0.321971 1 La dyy 24 -0.321994 1 La dzz
28 0.272123 1 La dyy 30 -0.272186 1 La dzz
35 0.192125 1 La dyz 34 0.089769 1 La dyy
36 -0.089790 1 La dzz 41 -0.052503 1 La fxyz
Vector 12 Occ=0.000000D+00 E=-2.807143D-01
MO Center= -2.7D-01, -1.2D-05, -7.4D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.750140 1 La s 3 -0.528036 1 La s
2 0.404711 1 La s 23 0.302183 1 La dyz
30 0.279340 1 La dzz 29 0.245888 1 La dyz
24 0.224270 1 La dzz 13 -0.198542 1 La px
4 -0.181575 1 La s 1 -0.177704 1 La s
Vector 13 Occ=0.000000D+00 E=-2.371506D-01
MO Center= -2.5D-01, -5.6D-05, -5.2D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.744389 1 La dxy 26 0.687809 1 La dxy
14 -0.410805 1 La py 32 0.401173 1 La dxy
11 0.301043 1 La py 21 -0.293811 1 La dxz
27 -0.271479 1 La dxz 58 -0.216713 2 N py
54 -0.181782 2 N py 15 0.162147 1 La pz
Vector 14 Occ=0.000000D+00 E=-2.242447D-01
MO Center= -2.6D-01, 3.8D-05, -5.1D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.669987 1 La dxz 27 0.632998 1 La dxz
15 -0.493661 1 La pz 33 0.433413 1 La dxz
12 0.360490 1 La pz 20 0.264450 1 La dxy
26 0.249850 1 La dxy 18 -0.221515 1 La pz
59 -0.221039 2 N pz 14 -0.194850 1 La py
Vector 15 Occ=0.000000D+00 E=-1.871207D-01
MO Center= -1.0D+00, 1.8D-05, -2.5D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.678124 1 La s 60 -0.516694 2 N s
10 0.399759 1 La px 31 0.394367 1 La dxx
16 -0.375356 1 La px 61 0.237307 2 N px
57 0.229617 2 N px 30 -0.207815 1 La dzz
28 -0.198885 1 La dyy 6 0.190613 1 La s
Vector 16 Occ=0.000000D+00 E=-1.631246D-01
MO Center= 2.2D-01, 4.7D-06, 6.3D-04, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.931812 1 La py 17 0.863605 1 La py
11 -0.581707 1 La py 38 -0.431596 1 La fxxy
15 -0.367793 1 La pz 18 -0.340865 1 La pz
20 0.329065 1 La dxy 26 0.285265 1 La dxy
45 -0.264461 1 La fyzz 43 -0.259037 1 La fyyy
Vector 17 Occ=0.000000D+00 E=-1.538451D-01
MO Center= 3.0D-01, -7.5D-06, 8.3D-04, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.878395 1 La pz 15 0.805082 1 La pz
12 -0.509237 1 La pz 39 -0.423683 1 La fxxz
21 0.385853 1 La dxz 17 0.346707 1 La py
27 0.340666 1 La dxz 14 0.317763 1 La py
33 0.231897 1 La dxz 46 -0.215612 1 La fzzz
Vector 18 Occ=0.000000D+00 E=-1.010399D-01
MO Center= 1.8D+00, -5.2D-05, 4.8D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.818286 1 La s 16 1.431361 1 La px
60 -1.317300 2 N s 5 1.104288 1 La s
13 0.777686 1 La px 4 -0.601567 1 La s
36 -0.562250 1 La dzz 34 -0.526963 1 La dyy
28 -0.451575 1 La dyy 30 -0.438715 1 La dzz
Vector 19 Occ=0.000000D+00 E=-7.466057D-02
MO Center= -1.5D+00, 9.0D-06, -3.8D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.715688 1 La s 60 2.341208 2 N s
31 -2.177948 1 La dxx 16 -1.517583 1 La px
4 -1.258146 1 La s 36 -0.986706 1 La dzz
34 -0.976871 1 La dyy 25 -0.882072 1 La dxx
28 -0.720860 1 La dyy 30 -0.716329 1 La dzz
Vector 20 Occ=0.000000D+00 E=-3.925406D-02
MO Center= -3.7D-03, 7.8D-05, 8.5D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.044468 1 La dxy 33 -0.806948 1 La dxz
26 -0.736905 1 La dxy 20 -0.456104 1 La dxy
27 0.290855 1 La dxz 21 0.180024 1 La dxz
17 0.123556 1 La py 62 -0.089327 2 N py
38 -0.080108 1 La fxxy 58 -0.059259 2 N py
Vector 21 Occ=0.000000D+00 E=-3.480568D-02
MO Center= -5.3D-02, 1.5D-05, 2.4D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.108647 1 La dxz 32 0.832296 1 La dxy
27 -0.765405 1 La dxz 21 -0.457661 1 La dxz
26 -0.302110 1 La dxy 20 -0.180641 1 La dxy
18 0.157746 1 La pz 63 -0.148230 2 N pz
39 -0.089090 1 La fxxz 17 0.062263 1 La py
Vector 22 Occ=0.000000D+00 E=-3.298084D-02
MO Center= -2.8D-02, 7.4D-05, -6.7D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.517130 1 La dyz 34 0.697712 1 La dyy
36 -0.699339 1 La dzz 29 -0.590352 1 La dyz
23 -0.400988 1 La dyz 28 -0.272134 1 La dyy
30 0.271502 1 La dzz 22 -0.184584 1 La dyy
24 0.184653 1 La dzz
Vector 23 Occ=0.000000D+00 E=-3.294888D-02
MO Center= -2.5D-02, -1.0D-04, -2.9D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.395763 1 La dyz 34 -0.866566 1 La dyy
36 0.649219 1 La dzz 29 -0.543039 1 La dyz
23 -0.368672 1 La dyz 30 -0.336459 1 La dzz
28 0.253288 1 La dyy 22 0.204991 1 La dyy
24 -0.195369 1 La dzz 5 0.193132 1 La s
Vector 24 Occ=0.000000D+00 E=-4.185161D-03
MO Center= -8.4D-01, -3.2D-05, -2.0D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.811245 2 N s 6 1.263503 1 La s
56 -1.211442 2 N s 36 -1.204335 1 La dzz
34 -1.165729 1 La dyy 61 -1.051241 2 N px
25 -0.897483 1 La dxx 4 -0.892647 1 La s
13 0.816913 1 La px 16 -0.605790 1 La px
Vector 25 Occ=0.000000D+00 E= 1.190606D-02
MO Center= 2.3D+00, -5.2D-05, 6.1D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.348767 1 La s 4 -3.589999 1 La s
6 3.293398 1 La s 60 -2.800227 2 N s
36 -2.514569 1 La dzz 34 -2.478458 1 La dyy
25 -2.135644 1 La dxx 61 1.963416 2 N px
31 -1.870426 1 La dxx 28 -1.550428 1 La dyy
Vector 26 Occ=0.000000D+00 E= 4.599352D-02
MO Center= 1.7D+00, -6.9D-04, 4.7D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -2.394935 2 N py 32 2.313577 1 La dxy
17 1.463617 1 La py 63 0.945293 2 N pz
33 -0.913178 1 La dxz 14 -0.605234 1 La py
18 -0.577699 1 La pz 58 0.458038 2 N py
11 0.314780 1 La py 26 -0.287319 1 La dxy
Vector 27 Occ=0.000000D+00 E= 5.241987D-02
MO Center= 1.2D+00, 1.6D-03, 5.2D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.690445 1 La s 6 5.688891 1 La s
4 -4.772372 1 La s 34 -3.539562 1 La dyy
36 -3.548700 1 La dzz 60 -2.846470 2 N s
31 -2.470831 1 La dxx 28 -2.356724 1 La dyy
30 -2.353490 1 La dzz 25 -2.106542 1 La dxx
Vector 28 Occ=0.000000D+00 E= 5.359900D-02
MO Center= 1.7D+00, -8.5D-04, 2.4D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 -2.402701 2 N pz 33 2.266110 1 La dxz
18 1.460427 1 La pz 62 -0.948362 2 N py
32 0.894456 1 La dxy 15 -0.671583 1 La pz
17 0.576443 1 La py 59 0.494450 2 N pz
12 0.342619 1 La pz 27 -0.289038 1 La dxz
Vector 29 Occ=0.000000D+00 E= 6.714756D-02
MO Center= 3.0D-02, 1.6D-04, 8.2D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.752555 1 La py 11 -2.959439 1 La py
15 -2.665325 1 La pz 38 -2.337681 1 La fxxy
45 -2.167303 1 La fyzz 43 -2.152209 1 La fyyy
12 1.168130 1 La pz 39 0.922713 1 La fxxz
46 0.858929 1 La fzzz 44 0.827198 1 La fyyz
Vector 30 Occ=0.000000D+00 E= 7.031386D-02
MO Center= 1.4D-02, -9.3D-05, 2.6D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.676923 2 N s 31 -5.290949 1 La dxx
5 4.672786 1 La s 4 -4.124567 1 La s
16 -3.428819 1 La px 6 3.333091 1 La s
56 -2.974793 2 N s 34 -2.351251 1 La dyy
36 -2.348102 1 La dzz 28 -2.059094 1 La dyy
Vector 31 Occ=0.000000D+00 E= 7.226778D-02
MO Center= 5.9D-02, -4.2D-05, 9.7D-05, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.786449 1 La pz 12 -2.973388 1 La pz
14 2.678708 1 La py 39 -2.354262 1 La fxxz
46 -2.174846 1 La fzzz 44 -2.158793 1 La fyyz
11 -1.173639 1 La py 38 -0.929262 1 La fxxy
45 -0.882300 1 La fyzz 43 -0.848377 1 La fyyy
Vector 32 Occ=0.000000D+00 E= 2.373412D-01
MO Center= 1.4D-01, 2.8D-08, 4.7D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 4.113191 1 La px 5 3.059637 1 La s
60 -2.563052 2 N s 41 -2.436731 1 La fxyz
42 -2.385493 1 La fxzz 10 -1.630044 1 La px
37 -1.375259 1 La fxxx 61 0.965437 2 N px
16 0.612521 1 La px 4 -0.571946 1 La s
Vector 33 Occ=0.000000D+00 E= 2.380849D-01
MO Center= 5.6D-02, 3.7D-06, 2.5D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.753581 1 La fxyz 40 1.287850 1 La fxyy
42 -1.288585 1 La fxzz 74 0.135095 2 N dyz
73 0.063192 2 N dyy 75 -0.063212 2 N dzz
Vector 34 Occ=0.000000D+00 E= 2.413202D-01
MO Center= -2.9D-02, -6.2D-06, 1.4D-06, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.161084 1 La fyzz 44 -0.974966 1 La fyyz
43 -0.751347 1 La fyyy 46 0.255947 1 La fzzz
15 0.130401 1 La pz 14 0.058182 1 La py
12 -0.052832 1 La pz 39 -0.034933 1 La fxxz
Vector 35 Occ=0.000000D+00 E= 2.413208D-01
MO Center= -2.9D-02, -9.8D-06, -5.5D-06, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.207274 1 La fyyz 45 0.871236 1 La fyzz
46 -0.705126 1 La fzzz 43 -0.359654 1 La fyyy
14 0.126162 1 La py 15 -0.056100 1 La pz
11 -0.051023 1 La py 38 -0.026529 1 La fxxy
Vector 36 Occ=0.000000D+00 E= 2.473262D-01
MO Center= 7.0D-01, 3.3D-06, 1.9D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 12.177202 1 La px 5 11.279269 1 La s
60 -6.969758 2 N s 10 -4.822005 1 La px
37 -4.086863 1 La fxxx 40 -3.701943 1 La fxyy
4 -2.947830 1 La s 42 -2.811522 1 La fxzz
61 2.664240 2 N px 16 1.625777 1 La px
Vector 37 Occ=0.000000D+00 E= 2.999119D-01
MO Center= -4.2D-02, 2.6D-05, -5.0D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.709188 1 La s 4 -16.283639 1 La s
25 -9.257421 1 La dxx 28 -8.525538 1 La dyy
30 -8.531897 1 La dzz 34 -6.848239 1 La dyy
36 -6.840139 1 La dzz 31 -6.685158 1 La dxx
6 6.028770 1 La s 3 2.708505 1 La s
Vector 38 Occ=0.000000D+00 E= 3.037049D-01
MO Center= 5.4D-02, -3.3D-05, 2.3D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.140815 1 La fxxy 39 -0.844980 1 La fxxz
32 0.813643 1 La dxy 45 -0.737325 1 La fyzz
43 -0.723886 1 La fyyy 14 0.556011 1 La py
26 -0.392003 1 La dxy 62 -0.393232 2 N py
20 0.321444 1 La dxy 33 -0.321150 1 La dxz
Vector 39 Occ=0.000000D+00 E= 3.175634D-01
MO Center= 4.7D-02, 8.8D-06, 2.2D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.125015 1 La fxxz 38 0.838783 1 La fxxy
33 0.809674 1 La dxz 46 -0.750776 1 La fzzz
44 -0.741129 1 La fyyz 15 0.604023 1 La pz
27 -0.436305 1 La dxz 21 0.389332 1 La dxz
63 -0.363548 2 N pz 32 0.319588 1 La dxy
Vector 40 Occ=0.000000D+00 E= 4.198859D-01
MO Center= -3.8D-01, -2.4D-06, -9.1D-04, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.304863 1 La s 31 -2.386213 1 La dxx
28 -2.159279 1 La dyy 30 -1.879559 1 La dzz
4 -1.572329 1 La s 56 -1.422494 2 N s
25 1.407778 1 La dxx 19 -1.180122 1 La dxx
60 1.157225 2 N s 57 0.780611 2 N px
Vector 41 Occ=0.000000D+00 E= 4.296141D-01
MO Center= -2.1D-02, 3.0D-07, 3.1D-05, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.287410 1 La dyz 23 -1.665193 1 La dyz
35 -1.087721 1 La dyz 28 1.043221 1 La dyy
30 -1.037960 1 La dzz 22 -0.758515 1 La dyy
24 0.756553 1 La dzz 34 -0.494745 1 La dyy
36 0.494901 1 La dzz 74 0.051612 2 N dyz
Vector 42 Occ=0.000000D+00 E= 4.298532D-01
MO Center= -2.6D-02, 2.0D-06, 2.1D-05, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.064521 1 La dyz 23 -1.503025 1 La dyz
30 1.317310 1 La dzz 35 -0.981763 1 La dyz
28 -0.952785 1 La dyy 24 -0.894975 1 La dzz
22 0.757720 1 La dyy 34 0.543748 1 La dyy
36 -0.535765 1 La dzz 5 -0.295213 1 La s
Vector 43 Occ=0.000000D+00 E= 4.490366D-01
MO Center= 5.2D-02, -4.4D-06, 2.0D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.984526 1 La dxy 20 -2.067729 1 La dxy
32 -1.470960 1 La dxy 27 -1.177990 1 La dxz
21 0.816131 1 La dxz 33 0.580587 1 La dxz
38 0.378595 1 La fxxy 14 0.298569 1 La py
43 -0.206664 1 La fyyy 45 -0.203733 1 La fyzz
Vector 44 Occ=0.000000D+00 E= 4.590996D-01
MO Center= 5.5D-02, -5.6D-06, 2.0D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.007263 1 La dxz 21 -2.067150 1 La dxz
33 -1.476296 1 La dxz 26 1.186990 1 La dxy
20 -0.815920 1 La dxy 32 -0.582706 1 La dxy
39 0.448048 1 La fxxz 15 0.354618 1 La pz
44 -0.243019 1 La fyyz 46 -0.239500 1 La fzzz
Vector 45 Occ=0.000000D+00 E= 5.448896D-01
MO Center= 1.5D+00, -5.2D-05, 4.0D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 8.127470 2 N s 60 -7.883596 2 N s
13 4.880174 1 La px 52 -3.309266 2 N s
4 2.397234 1 La s 16 2.278852 1 La px
40 -2.224952 1 La fxyy 42 -2.198860 1 La fxzz
31 2.086472 1 La dxx 10 -2.049600 1 La px
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 2 Occ=1.000000D+00 E=-1.640880D+00
MO Center= -2.4D-02, 2.6D-06, 6.3D-06, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.050103 1 La s 3 -0.982987 1 La s
1 -0.482507 1 La s 4 -0.346934 1 La s
Vector 3 Occ=1.000000D+00 E=-1.027434D+00
MO Center= 2.1D-01, -4.8D-06, 6.3D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.481733 1 La px 7 0.315368 1 La px
52 0.169265 2 N s 13 0.085990 1 La px
56 0.080581 2 N s 53 -0.059454 2 N px
48 -0.058373 2 N s 42 0.040206 1 La fxzz
47 -0.039015 2 N s 4 -0.038494 1 La s
Vector 4 Occ=1.000000D+00 E=-1.018738D+00
MO Center= -3.3D-02, -2.4D-07, -5.8D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.471838 1 La py 8 0.323408 1 La py
12 -0.186234 1 La pz 14 0.169443 1 La py
9 -0.127649 1 La pz 15 -0.066881 1 La pz
Vector 5 Occ=1.000000D+00 E=-1.013385D+00
MO Center= -3.5D-02, 5.1D-06, 3.2D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.470845 1 La pz 9 0.322955 1 La pz
11 0.185845 1 La py 15 0.170871 1 La pz
8 0.127471 1 La py 14 0.067442 1 La py
Vector 6 Occ=1.000000D+00 E=-7.113930D-01
MO Center= 1.6D+00, -9.3D-07, 4.2D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.559658 2 N s 56 0.322360 2 N s
10 -0.226710 1 La px 3 -0.199254 1 La s
48 -0.182383 2 N s 2 0.158366 1 La s
7 -0.144886 1 La px 47 -0.120698 2 N s
19 0.114037 1 La dxx 13 -0.105236 1 La px
Vector 7 Occ=1.000000D+00 E=-3.774965D-01
MO Center= 1.4D+00, -2.0D-05, 3.7D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.452844 1 La dxz 27 0.347013 1 La dxz
55 0.312173 2 N pz 59 0.291494 2 N pz
51 0.212556 2 N pz 20 0.178742 1 La dxy
26 0.136970 1 La dxy 54 0.123217 2 N py
58 0.115055 2 N py 39 0.090554 1 La fxxz
Vector 8 Occ=1.000000D+00 E=-3.636039D-01
MO Center= 1.4D+00, 7.2D-05, 3.6D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -0.352957 2 N px 19 0.343897 1 La dxx
25 0.266258 1 La dxx 57 -0.255424 2 N px
49 -0.241488 2 N px 56 -0.229177 2 N s
22 -0.190378 1 La dyy 24 -0.169434 1 La dzz
60 -0.154824 2 N s 3 -0.142575 1 La s
Vector 9 Occ=0.000000D+00 E=-3.597508D-01
MO Center= 1.3D+00, -8.0D-05, 3.5D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.505490 1 La dxy 26 0.385977 1 La dxy
54 0.290545 2 N py 58 0.274591 2 N py
21 -0.199518 1 La dxz 50 0.196728 2 N py
27 -0.152346 1 La dxz 55 -0.114680 2 N pz
59 -0.108383 2 N pz 32 0.090672 1 La dxy
Vector 10 Occ=0.000000D+00 E=-2.867065D-01
MO Center= -6.1D-02, 6.4D-06, -8.5D-05, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.617998 1 La dyz 29 0.524402 1 La dyz
22 -0.347260 1 La dyy 28 -0.332348 1 La dyy
24 0.316782 1 La dzz 30 0.231118 1 La dzz
5 -0.216359 1 La s 3 0.171736 1 La s
35 0.171338 1 La dyz 2 -0.133443 1 La s
Vector 11 Occ=0.000000D+00 E=-2.864983D-01
MO Center= -4.8D-02, -9.5D-06, -6.3D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.690076 1 La dyz 29 0.583015 1 La dyz
22 0.321197 1 La dyy 24 -0.321271 1 La dzz
28 0.271266 1 La dyy 30 -0.271521 1 La dzz
35 0.193882 1 La dyz 34 0.090215 1 La dyy
36 -0.090296 1 La dzz 41 -0.056184 1 La fxyz
Vector 12 Occ=0.000000D+00 E=-2.807881D-01
MO Center= -3.3D-01, 1.4D-05, -7.4D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.820188 1 La s 3 -0.584574 1 La s
2 0.443811 1 La s 13 -0.236371 1 La px
30 0.234797 1 La dzz 1 -0.194794 1 La s
60 -0.194071 2 N s 4 -0.184870 1 La s
23 0.174719 1 La dyz 24 0.154526 1 La dzz
Vector 13 Occ=0.000000D+00 E=-2.214748D-01
MO Center= -2.4D-01, -6.6D-06, -5.9D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.629673 1 La dxz 27 0.597735 1 La dxz
15 -0.534067 1 La pz 33 0.435171 1 La dxz
12 0.388864 1 La pz 18 -0.254805 1 La pz
20 0.248540 1 La dxy 26 0.235933 1 La dxy
59 -0.225135 2 N pz 14 -0.210801 1 La py
Vector 14 Occ=0.000000D+00 E=-2.152595D-01
MO Center= -2.0D-01, 5.7D-05, -4.4D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.610920 1 La py 20 -0.583609 1 La dxy
26 -0.552332 1 La dxy 11 -0.434554 1 La py
32 -0.409499 1 La dxy 17 0.303288 1 La py
15 -0.241135 1 La pz 21 0.230353 1 La dxz
58 0.229078 2 N py 43 -0.219431 1 La fyyy
Vector 15 Occ=0.000000D+00 E=-1.839560D-01
MO Center= -9.6D-01, 9.3D-06, -2.5D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.637158 1 La s 60 -0.507259 2 N s
31 0.414656 1 La dxx 16 -0.374367 1 La px
10 0.370982 1 La px 57 0.236418 2 N px
61 0.234790 2 N px 6 0.204718 1 La s
30 -0.201526 1 La dzz 36 -0.197910 1 La dzz
Vector 16 Occ=0.000000D+00 E=-1.522953D-01
MO Center= 3.4D-01, 5.7D-06, 9.6D-04, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.882700 1 La pz 15 0.763428 1 La pz
12 -0.481605 1 La pz 39 -0.431504 1 La fxxz
21 0.408820 1 La dxz 27 0.364563 1 La dxz
17 0.348437 1 La py 14 0.301353 1 La py
33 0.259490 1 La dxz 63 -0.237309 2 N pz
Vector 17 Occ=0.000000D+00 E=-1.494074D-01
MO Center= 4.1D-01, 1.4D-06, 1.1D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.876579 1 La py 14 0.790620 1 La py
11 -0.481124 1 La py 38 -0.473643 1 La fxxy
20 0.434151 1 La dxy 26 0.386471 1 La dxy
18 -0.346016 1 La pz 32 0.321259 1 La dxy
15 -0.312087 1 La pz 62 -0.292032 2 N py
Vector 18 Occ=0.000000D+00 E=-9.554610D-02
MO Center= 1.8D+00, 2.4D-05, 4.8D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.223602 1 La s 16 1.370086 1 La px
60 -1.317643 2 N s 5 1.228109 1 La s
13 0.782053 1 La px 4 -0.741473 1 La s
34 -0.660425 1 La dyy 36 -0.650888 1 La dzz
30 -0.525366 1 La dzz 28 -0.517067 1 La dyy
Vector 19 Occ=0.000000D+00 E=-7.389608D-02
MO Center= -1.5D+00, 3.6D-06, -3.7D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.474343 1 La s 60 2.667171 2 N s
31 -2.216653 1 La dxx 16 -1.740469 1 La px
4 -1.153631 1 La s 34 -0.898831 1 La dyy
36 -0.893766 1 La dzz 5 -0.869461 1 La s
25 -0.846796 1 La dxx 13 -0.775707 1 La px
Vector 20 Occ=0.000000D+00 E=-3.484861D-02
MO Center= -8.7D-02, -3.4D-05, -5.4D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.148032 1 La dxz 32 0.847834 1 La dxy
27 -0.769281 1 La dxz 21 -0.457231 1 La dxz
26 -0.303637 1 La dxy 63 -0.187771 2 N pz
18 0.179736 1 La pz 20 -0.180471 1 La dxy
39 -0.104845 1 La fxxz 15 0.088561 1 La pz
Vector 21 Occ=0.000000D+00 E=-3.268445D-02
MO Center= -2.8D-02, -1.1D-04, 8.3D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.507014 1 La dyz 34 0.705045 1 La dyy
36 -0.705006 1 La dzz 29 -0.588685 1 La dyz
23 -0.396886 1 La dyz 28 -0.275412 1 La dyy
30 0.275404 1 La dzz 22 -0.185671 1 La dyy
24 0.185665 1 La dzz
Vector 22 Occ=0.000000D+00 E=-3.201427D-02
MO Center= -2.9D-02, 2.6D-04, 1.3D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.408913 1 La dyz 36 0.755906 1 La dzz
34 -0.749918 1 La dyy 29 -0.549449 1 La dyz
23 -0.370881 1 La dyz 28 0.317586 1 La dyy
30 -0.269665 1 La dzz 22 0.204039 1 La dyy
24 -0.192338 1 La dzz 5 -0.119460 1 La s
Vector 23 Occ=0.000000D+00 E=-3.087059D-02
MO Center= -1.2D-01, -1.6D-04, -1.3D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.165570 1 La dxy 33 -0.854745 1 La dxz
26 -0.758153 1 La dxy 20 -0.458190 1 La dxy
27 0.299241 1 La dxz 62 -0.207303 2 N py
17 0.185305 1 La py 21 0.180846 1 La dxz
38 -0.119171 1 La fxxy 14 0.112551 1 La py
Vector 24 Occ=0.000000D+00 E=-2.680186D-03
MO Center= -8.0D-01, 3.7D-05, -2.1D-03, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.545879 1 La s 60 1.402175 2 N s
36 -1.393602 1 La dzz 34 -1.338578 1 La dyy
56 -1.133022 2 N s 4 -1.085439 1 La s
25 -1.025370 1 La dxx 61 -0.949506 2 N px
13 0.869613 1 La px 10 -0.574647 1 La px
Vector 25 Occ=0.000000D+00 E= 1.473160D-02
MO Center= 2.2D+00, 2.2D-05, 5.9D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.791586 1 La s 4 -3.841755 1 La s
6 3.488146 1 La s 60 -2.635978 2 N s
34 -2.611082 1 La dyy 36 -2.599283 1 La dzz
25 -2.202609 1 La dxx 31 -2.191272 1 La dxx
61 1.977991 2 N px 28 -1.682513 1 La dyy
Vector 26 Occ=0.000000D+00 E= 5.464162D-02
MO Center= 1.2D+00, 9.8D-04, 4.9D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.704590 1 La s 6 5.754153 1 La s
4 -4.905223 1 La s 34 -3.583401 1 La dyy
36 -3.576285 1 La dzz 31 -2.737422 1 La dxx
28 -2.432233 1 La dyy 30 -2.434284 1 La dzz
60 -2.356541 2 N s 25 -2.125271 1 La dxx
Vector 27 Occ=0.000000D+00 E= 5.568149D-02
MO Center= 1.7D+00, -7.0D-04, 2.7D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 -2.383887 2 N pz 33 2.211305 1 La dxz
18 1.480627 1 La pz 15 -0.943771 1 La pz
62 -0.940907 2 N py 32 0.872801 1 La dxy
17 0.584384 1 La py 59 0.512806 2 N pz
12 0.462005 1 La pz 14 -0.372418 1 La py
Vector 28 Occ=0.000000D+00 E= 5.977532D-02
MO Center= 1.5D+00, -3.0D-04, 4.2D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -2.301499 2 N py 32 2.106442 1 La dxy
14 -1.733808 1 La py 17 1.544237 1 La py
63 0.908361 2 N pz 33 -0.831365 1 La dxz
11 0.808577 1 La py 15 0.684456 1 La pz
18 -0.609507 1 La pz 43 0.571134 1 La fyyy
Vector 29 Occ=0.000000D+00 E= 7.050946D-02
MO Center= 3.0D-01, 7.0D-05, 8.2D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.550251 1 La py 11 -2.861662 1 La py
15 -2.588639 1 La pz 38 -2.311993 1 La fxxy
45 -2.089648 1 La fyzz 43 -2.078571 1 La fyyy
12 1.130922 1 La pz 39 0.913678 1 La fxxz
32 0.884213 1 La dxy 62 -0.868756 2 N py
Vector 30 Occ=0.000000D+00 E= 7.160325D-02
MO Center= 1.2D-01, -1.0D-04, 1.2D-04, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.754770 1 La pz 12 -2.957657 1 La pz
14 2.669330 1 La py 39 -2.352152 1 La fxxz
46 -2.161397 1 La fzzz 44 -2.150604 1 La fyyz
11 -1.168796 1 La py 38 -0.929530 1 La fxxy
45 -0.870196 1 La fyzz 43 -0.847352 1 La fyyy
Vector 31 Occ=0.000000D+00 E= 7.488871D-02
MO Center= 1.5D-01, -2.6D-05, 7.0D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.996277 2 N s 31 -5.056790 1 La dxx
5 3.815743 1 La s 4 -3.760018 1 La s
16 -3.533790 1 La px 56 -3.217089 2 N s
6 2.923139 1 La s 34 -2.103856 1 La dyy
36 -2.094309 1 La dzz 28 -1.878925 1 La dyy
Vector 32 Occ=0.000000D+00 E= 2.415571D-01
MO Center= -2.8D-02, -1.2D-06, 2.6D-06, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.164243 1 La fyyz 45 0.957307 1 La fyzz
46 -0.690376 1 La fzzz 43 -0.398324 1 La fyyy
14 0.112131 1 La py 11 -0.046260 1 La py
15 -0.043912 1 La pz 38 0.040381 1 La fxxy
32 0.031868 1 La dxy
Vector 33 Occ=0.000000D+00 E= 2.415881D-01
MO Center= -2.8D-02, -2.2D-06, 1.3D-06, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.118549 1 La fyzz 44 -1.073171 1 La fyyz
43 -0.736065 1 La fyyy 46 0.282466 1 La fzzz
15 0.103515 1 La pz 39 0.044660 1 La fxxz
12 -0.042744 1 La pz 14 0.041109 1 La py
33 0.031461 1 La dxz
Vector 34 Occ=0.000000D+00 E= 2.466129D-01
MO Center= 4.2D-02, -4.3D-06, 1.9D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.768145 1 La fxyz 40 1.291365 1 La fxyy
42 -1.292474 1 La fxzz 74 0.117259 2 N dyz
73 0.054709 2 N dyy 75 -0.054748 2 N dzz
23 0.036574 1 La dyz
Vector 35 Occ=0.000000D+00 E= 2.469914D-01
MO Center= 8.9D-02, 3.1D-06, 3.2D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.623620 1 La s 13 3.232842 1 La px
41 2.499214 1 La fxyz 40 -2.206937 1 La fxyy
60 -1.962052 2 N s 10 -1.281962 1 La px
37 -1.079139 1 La fxxx 4 -1.059800 1 La s
61 0.739711 2 N px 30 -0.554377 1 La dzz
Vector 36 Occ=0.000000D+00 E= 2.508096D-01
MO Center= 6.9D-01, -4.6D-06, 1.9D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 12.710052 1 La s 13 12.287317 1 La px
60 -7.135399 2 N s 10 -4.869345 1 La px
37 -4.140423 1 La fxxx 42 -3.630925 1 La fxzz
4 -3.565915 1 La s 40 -2.923858 1 La fxyy
61 2.711154 2 N px 28 -1.827657 1 La dyy
Vector 37 Occ=0.000000D+00 E= 3.018835D-01
MO Center= 3.0D-03, 2.7D-06, 8.4D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.087910 1 La s 4 -16.088576 1 La s
25 -9.191044 1 La dxx 28 -8.438054 1 La dyy
30 -8.434976 1 La dzz 34 -6.769115 1 La dyy
36 -6.771651 1 La dzz 31 -6.654797 1 La dxx
6 5.976331 1 La s 3 2.665964 1 La s
Vector 38 Occ=0.000000D+00 E= 3.186915D-01
MO Center= 4.2D-02, 3.1D-07, 1.8D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.108170 1 La fxxz 38 0.832014 1 La fxxy
33 0.814864 1 La dxz 46 -0.775075 1 La fzzz
44 -0.727486 1 La fyyz 15 0.643655 1 La pz
27 -0.462820 1 La dxz 21 0.422922 1 La dxz
45 -0.376647 1 La fyzz 63 -0.350263 2 N pz
Vector 39 Occ=0.000000D+00 E= 3.222826D-01
MO Center= 3.0D-02, -4.6D-06, 1.6D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.026367 1 La fxxy 45 -0.875803 1 La fyzz
14 0.840814 1 La py 32 0.825628 1 La dxy
43 -0.828173 1 La fyyy 39 -0.799687 1 La fxxz
26 -0.499104 1 La dxy 20 0.461620 1 La dxy
11 -0.357094 1 La py 46 0.356575 1 La fzzz
Vector 40 Occ=0.000000D+00 E= 4.213162D-01
MO Center= -3.6D-01, 4.5D-06, -8.8D-04, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.415597 1 La s 31 -2.377934 1 La dxx
28 -2.352775 1 La dyy 30 -1.713372 1 La dzz
4 -1.602027 1 La s 56 -1.558518 2 N s
25 1.327889 1 La dxx 60 1.210580 2 N s
19 -1.148985 1 La dxx 57 0.783636 2 N px
Vector 41 Occ=0.000000D+00 E= 4.307480D-01
MO Center= -1.9D-02, 1.8D-06, 3.5D-05, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.267998 1 La dyz 23 -1.650708 1 La dyz
35 -1.076176 1 La dyz 28 1.055732 1 La dyy
30 -1.050403 1 La dzz 22 -0.767135 1 La dyy
24 0.765772 1 La dzz 34 -0.499023 1 La dyy
36 0.500349 1 La dzz 74 0.040847 2 N dyz
Vector 42 Occ=0.000000D+00 E= 4.317729D-01
MO Center= -5.0D-02, 1.2D-07, -5.1D-05, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.019531 1 La dyz 30 1.699607 1 La dzz
23 -1.469792 1 La dyz 5 -1.303051 1 La s
35 -0.957659 1 La dyz 24 -0.947184 1 La dzz
31 0.722301 1 La dxx 34 0.667277 1 La dyy
22 0.636707 1 La dyy 56 0.531891 2 N s
Vector 43 Occ=0.000000D+00 E= 4.603951D-01
MO Center= 5.4D-02, 1.9D-07, 2.2D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.021835 1 La dxz 21 -2.063753 1 La dxz
33 -1.483592 1 La dxz 26 1.192927 1 La dxy
20 -0.814704 1 La dxy 32 -0.585678 1 La dxy
39 0.487303 1 La fxxz 15 0.377076 1 La pz
46 -0.257087 1 La fzzz 44 -0.253149 1 La fyyz
Vector 44 Occ=0.000000D+00 E= 4.631902D-01
MO Center= 5.3D-02, -2.9D-06, 2.1D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 3.045496 1 La dxy 20 -2.055886 1 La dxy
32 -1.503066 1 La dxy 27 -1.202238 1 La dxz
21 0.811582 1 La dxz 33 0.593348 1 La dxz
38 0.520863 1 La fxxy 14 0.435507 1 La py
45 -0.294805 1 La fyzz 43 -0.290590 1 La fyyy
Vector 45 Occ=0.000000D+00 E= 5.617974D-01
MO Center= 1.5D+00, 8.2D-06, 4.1D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -7.625716 2 N s 56 7.306729 2 N s
13 5.619653 1 La px 52 -3.118846 2 N s
4 2.587485 1 La s 42 -2.485332 1 La fxzz
40 -2.465587 1 La fxyy 10 -2.288546 1 La px
16 2.194320 1 La px 31 1.958291 1 La dxx
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 La -0.054053 0.000000 0.000000 -0.000011 0.000010 -0.000022
2 N 3.783442 0.000000 0.010000 0.000011 -0.000010 0.000022
atom: 2 xyz: 3(-) wall time: 286.4 date: Sat Aug 15 02:29:01 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=La1N1 charge=1 mult=2
Caching 1-el integrals
Total DFT energy = -85.973336547749
One electron energy = -163.188492958356
Coulomb energy = 68.072439784066
Exchange-Corr. energy = -10.922383829934
Nuclear repulsion energy = 20.065100456474
Numeric. integr. density = 16.999998446766
Total iterative time = 4.9s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 2 Occ=1.000000D+00 E=-1.642538D+00
MO Center= -2.3D-02, -4.0D-06, -3.9D-06, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.048841 1 La s 3 -0.978514 1 La s
1 -0.482002 1 La s 4 -0.352631 1 La s
Vector 3 Occ=1.000000D+00 E=-1.036944D+00
MO Center= 2.8D-01, -7.5D-07, -8.0D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.469889 1 La px 7 0.306345 1 La px
52 0.199088 2 N s 56 0.102138 2 N s
13 0.072625 1 La px 48 -0.068357 2 N s
53 -0.062385 2 N px 40 0.049632 1 La fxyy
2 0.045605 1 La s 47 -0.045520 2 N s
Vector 4 Occ=1.000000D+00 E=-1.022783D+00
MO Center= -3.1D-02, 5.8D-06, 8.0D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.472923 1 La py 8 0.322735 1 La py
12 -0.186664 1 La pz 14 0.163927 1 La py
9 -0.127384 1 La pz 15 -0.064703 1 La pz
Vector 5 Occ=1.000000D+00 E=-1.013047D+00
MO Center= -3.4D-02, -7.2D-06, 3.8D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.470572 1 La pz 9 0.322992 1 La pz
11 0.185737 1 La py 15 0.171632 1 La pz
8 0.127486 1 La py 14 0.067744 1 La py
Vector 6 Occ=1.000000D+00 E=-7.532940D-01
MO Center= 1.5D+00, 1.3D-05, -4.1D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.568371 2 N s 56 0.306324 2 N s
10 -0.255976 1 La px 3 -0.189759 1 La s
48 -0.182384 2 N s 7 -0.160904 1 La px
2 0.154401 1 La s 47 -0.120189 2 N s
19 0.101219 1 La dxx 13 -0.095138 1 La px
Vector 7 Occ=1.000000D+00 E=-4.321348D-01
MO Center= 1.6D+00, 3.7D-05, -4.3D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.357360 2 N py 20 0.352262 1 La dxy
58 0.322939 2 N py 26 0.254152 1 La dxy
50 0.237833 2 N py 55 -0.141052 2 N pz
21 -0.139038 1 La dxz 59 -0.127466 2 N pz
27 -0.100314 1 La dxz 38 0.095983 1 La fxxy
Vector 8 Occ=1.000000D+00 E=-3.925954D-01
MO Center= 1.5D+00, -8.7D-06, -4.0D-03, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.411108 1 La dxz 55 0.329669 2 N pz
27 0.310372 1 La dxz 59 0.305550 2 N pz
51 0.223177 2 N pz 20 0.162269 1 La dxy
54 0.130123 2 N py 26 0.122507 1 La dxy
58 0.120603 2 N py 39 0.091872 1 La fxxz
Vector 9 Occ=1.000000D+00 E=-3.783285D-01
MO Center= 1.4D+00, -4.0D-05, -3.7D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.368293 2 N px 19 -0.323692 1 La dxx
57 0.270050 2 N px 25 -0.263430 1 La dxx
49 0.250939 2 N px 56 0.208841 2 N s
22 0.174164 1 La dyy 3 0.168285 1 La s
24 0.165609 1 La dzz 60 0.147895 2 N s
Vector 10 Occ=0.000000D+00 E=-2.896149D-01
MO Center= -8.5D-02, -9.1D-06, 1.5D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.568606 1 La dyz 29 0.485432 1 La dyz
5 -0.364606 1 La s 28 -0.344333 1 La dyy
22 -0.336597 1 La dyy 3 0.296274 1 La s
24 0.271877 1 La dzz 2 -0.222622 1 La s
30 0.175141 1 La dzz 35 0.159472 1 La dyz
Vector 11 Occ=0.000000D+00 E=-2.877738D-01
MO Center= -4.6D-02, 3.0D-06, 6.0D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.688993 1 La dyz 29 0.582361 1 La dyz
22 0.321971 1 La dyy 24 -0.321994 1 La dzz
28 0.272123 1 La dyy 30 -0.272186 1 La dzz
35 0.192125 1 La dyz 34 0.089769 1 La dyy
36 -0.089790 1 La dzz 41 -0.052503 1 La fxyz
Vector 12 Occ=0.000000D+00 E=-2.807143D-01
MO Center= -2.7D-01, 1.2D-05, 7.4D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.750140 1 La s 3 -0.528036 1 La s
2 0.404711 1 La s 23 0.302183 1 La dyz
30 0.279340 1 La dzz 29 0.245888 1 La dyz
24 0.224270 1 La dzz 13 -0.198542 1 La px
4 -0.181575 1 La s 1 -0.177704 1 La s
Vector 13 Occ=0.000000D+00 E=-2.371506D-01
MO Center= -2.5D-01, 5.6D-05, 5.2D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.744389 1 La dxy 26 0.687809 1 La dxy
14 -0.410805 1 La py 32 0.401173 1 La dxy
11 0.301043 1 La py 21 -0.293811 1 La dxz
27 -0.271479 1 La dxz 58 -0.216713 2 N py
54 -0.181782 2 N py 15 0.162147 1 La pz
Vector 14 Occ=0.000000D+00 E=-2.242447D-01
MO Center= -2.6D-01, -3.8D-05, 5.1D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.669987 1 La dxz 27 0.632998 1 La dxz
15 -0.493661 1 La pz 33 0.433413 1 La dxz
12 0.360490 1 La pz 20 0.264450 1 La dxy
26 0.249850 1 La dxy 18 -0.221515 1 La pz
59 -0.221039 2 N pz 14 -0.194850 1 La py
Vector 15 Occ=0.000000D+00 E=-1.871207D-01
MO Center= -1.0D+00, -1.8D-05, 2.5D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.678124 1 La s 60 -0.516694 2 N s
10 0.399759 1 La px 31 0.394367 1 La dxx
16 -0.375356 1 La px 61 0.237307 2 N px
57 0.229617 2 N px 30 -0.207815 1 La dzz
28 -0.198885 1 La dyy 6 0.190613 1 La s
Vector 16 Occ=0.000000D+00 E=-1.631246D-01
MO Center= 2.2D-01, -4.7D-06, -6.3D-04, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.931812 1 La py 17 0.863605 1 La py
11 -0.581707 1 La py 38 -0.431596 1 La fxxy
15 -0.367793 1 La pz 18 -0.340865 1 La pz
20 0.329065 1 La dxy 26 0.285265 1 La dxy
45 -0.264461 1 La fyzz 43 -0.259037 1 La fyyy
Vector 17 Occ=0.000000D+00 E=-1.538451D-01
MO Center= 3.0D-01, 7.5D-06, -8.3D-04, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.878395 1 La pz 15 0.805082 1 La pz
12 -0.509237 1 La pz 39 -0.423683 1 La fxxz
21 0.385853 1 La dxz 17 0.346707 1 La py
27 0.340666 1 La dxz 14 0.317763 1 La py
33 0.231897 1 La dxz 46 -0.215612 1 La fzzz
Vector 18 Occ=0.000000D+00 E=-1.010399D-01
MO Center= 1.8D+00, 5.2D-05, -4.8D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.818286 1 La s 16 1.431361 1 La px
60 -1.317300 2 N s 5 1.104288 1 La s
13 0.777686 1 La px 4 -0.601567 1 La s
36 -0.562250 1 La dzz 34 -0.526963 1 La dyy
28 -0.451575 1 La dyy 30 -0.438715 1 La dzz
Vector 19 Occ=0.000000D+00 E=-7.466057D-02
MO Center= -1.5D+00, -9.1D-06, 3.8D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.715688 1 La s 60 2.341208 2 N s
31 -2.177948 1 La dxx 16 -1.517583 1 La px
4 -1.258146 1 La s 36 -0.986706 1 La dzz
34 -0.976871 1 La dyy 25 -0.882072 1 La dxx
28 -0.720860 1 La dyy 30 -0.716329 1 La dzz
Vector 20 Occ=0.000000D+00 E=-3.925406D-02
MO Center= -3.7D-03, -7.8D-05, -8.5D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.044468 1 La dxy 33 -0.806948 1 La dxz
26 -0.736905 1 La dxy 20 -0.456104 1 La dxy
27 0.290855 1 La dxz 21 0.180024 1 La dxz
17 0.123556 1 La py 62 -0.089327 2 N py
38 -0.080108 1 La fxxy 58 -0.059259 2 N py
Vector 21 Occ=0.000000D+00 E=-3.480568D-02
MO Center= -5.3D-02, -1.5D-05, -2.4D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.108647 1 La dxz 32 0.832296 1 La dxy
27 -0.765405 1 La dxz 21 -0.457661 1 La dxz
26 -0.302110 1 La dxy 20 -0.180641 1 La dxy
18 0.157746 1 La pz 63 -0.148230 2 N pz
39 -0.089090 1 La fxxz 17 0.062263 1 La py
Vector 22 Occ=0.000000D+00 E=-3.298084D-02
MO Center= -2.8D-02, -7.4D-05, 6.7D-05, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.517130 1 La dyz 34 0.697712 1 La dyy
36 -0.699339 1 La dzz 29 -0.590352 1 La dyz
23 -0.400988 1 La dyz 28 -0.272134 1 La dyy
30 0.271502 1 La dzz 22 -0.184584 1 La dyy
24 0.184653 1 La dzz
Vector 23 Occ=0.000000D+00 E=-3.294888D-02
MO Center= -2.5D-02, 1.0D-04, 2.9D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.395763 1 La dyz 34 -0.866566 1 La dyy
36 0.649219 1 La dzz 29 -0.543039 1 La dyz
23 -0.368672 1 La dyz 30 -0.336459 1 La dzz
28 0.253288 1 La dyy 22 0.204991 1 La dyy
24 -0.195369 1 La dzz 5 0.193132 1 La s
Vector 24 Occ=0.000000D+00 E=-4.185161D-03
MO Center= -8.4D-01, 3.2D-05, 2.0D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.811245 2 N s 6 1.263503 1 La s
56 -1.211442 2 N s 36 -1.204335 1 La dzz
34 -1.165729 1 La dyy 61 -1.051241 2 N px
25 -0.897483 1 La dxx 4 -0.892647 1 La s
13 0.816913 1 La px 16 -0.605790 1 La px
Vector 25 Occ=0.000000D+00 E= 1.190606D-02
MO Center= 2.3D+00, 5.2D-05, -6.1D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.348767 1 La s 4 -3.589999 1 La s
6 3.293398 1 La s 60 -2.800227 2 N s
36 -2.514569 1 La dzz 34 -2.478458 1 La dyy
25 -2.135644 1 La dxx 61 1.963416 2 N px
31 -1.870426 1 La dxx 28 -1.550428 1 La dyy
Vector 26 Occ=0.000000D+00 E= 4.599352D-02
MO Center= 1.7D+00, 6.9D-04, -4.7D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -2.394935 2 N py 32 2.313577 1 La dxy
17 1.463617 1 La py 63 0.945293 2 N pz
33 -0.913178 1 La dxz 14 -0.605234 1 La py
18 -0.577699 1 La pz 58 0.458038 2 N py
11 0.314780 1 La py 26 -0.287319 1 La dxy
Vector 27 Occ=0.000000D+00 E= 5.241987D-02
MO Center= 1.2D+00, -1.6D-03, -5.2D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.690445 1 La s 6 5.688891 1 La s
4 -4.772372 1 La s 34 -3.539562 1 La dyy
36 -3.548700 1 La dzz 60 -2.846470 2 N s
31 -2.470831 1 La dxx 28 -2.356724 1 La dyy
30 -2.353490 1 La dzz 25 -2.106542 1 La dxx
Vector 28 Occ=0.000000D+00 E= 5.359900D-02
MO Center= 1.7D+00, 8.5D-04, -2.4D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 -2.402701 2 N pz 33 2.266110 1 La dxz
18 1.460427 1 La pz 62 -0.948362 2 N py
32 0.894456 1 La dxy 15 -0.671583 1 La pz
17 0.576443 1 La py 59 0.494450 2 N pz
12 0.342619 1 La pz 27 -0.289038 1 La dxz
Vector 29 Occ=0.000000D+00 E= 6.714756D-02
MO Center= 3.0D-02, -1.6D-04, -8.2D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.752555 1 La py 11 -2.959439 1 La py
15 -2.665325 1 La pz 38 -2.337681 1 La fxxy
45 -2.167303 1 La fyzz 43 -2.152209 1 La fyyy
12 1.168130 1 La pz 39 0.922713 1 La fxxz
46 0.858929 1 La fzzz 44 0.827198 1 La fyyz
Vector 30 Occ=0.000000D+00 E= 7.031386D-02
MO Center= 1.4D-02, 9.3D-05, -2.6D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.676923 2 N s 31 -5.290949 1 La dxx
5 4.672786 1 La s 4 -4.124567 1 La s
16 -3.428819 1 La px 6 3.333091 1 La s
56 -2.974793 2 N s 34 -2.351251 1 La dyy
36 -2.348102 1 La dzz 28 -2.059094 1 La dyy
Vector 31 Occ=0.000000D+00 E= 7.226778D-02
MO Center= 5.9D-02, 4.2D-05, -9.7D-05, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.786449 1 La pz 12 -2.973388 1 La pz
14 2.678708 1 La py 39 -2.354262 1 La fxxz
46 -2.174846 1 La fzzz 44 -2.158793 1 La fyyz
11 -1.173639 1 La py 38 -0.929262 1 La fxxy
45 -0.882300 1 La fyzz 43 -0.848377 1 La fyyy
Vector 32 Occ=0.000000D+00 E= 2.373412D-01
MO Center= 1.4D-01, -2.7D-08, -4.7D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 4.113191 1 La px 5 3.059637 1 La s
60 -2.563052 2 N s 41 -2.436731 1 La fxyz
42 -2.385493 1 La fxzz 10 -1.630044 1 La px
37 -1.375259 1 La fxxx 61 0.965437 2 N px
16 0.612521 1 La px 4 -0.571946 1 La s
Vector 33 Occ=0.000000D+00 E= 2.380849D-01
MO Center= 5.6D-02, -3.7D-06, -2.5D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.753581 1 La fxyz 40 1.287850 1 La fxyy
42 -1.288585 1 La fxzz 74 0.135095 2 N dyz
73 0.063192 2 N dyy 75 -0.063212 2 N dzz
Vector 34 Occ=0.000000D+00 E= 2.413202D-01
MO Center= -2.9D-02, 6.2D-06, -1.4D-06, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.161084 1 La fyzz 44 -0.974968 1 La fyyz
43 -0.751347 1 La fyyy 46 0.255947 1 La fzzz
15 0.130401 1 La pz 14 0.058182 1 La py
12 -0.052832 1 La pz 39 -0.034933 1 La fxxz
Vector 35 Occ=0.000000D+00 E= 2.413208D-01
MO Center= -2.9D-02, 9.8D-06, 5.5D-06, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.207273 1 La fyyz 45 0.871237 1 La fyzz
46 -0.705126 1 La fzzz 43 -0.359655 1 La fyyy
14 0.126162 1 La py 15 -0.056100 1 La pz
11 -0.051023 1 La py 38 -0.026529 1 La fxxy
Vector 36 Occ=0.000000D+00 E= 2.473262D-01
MO Center= 7.0D-01, -3.3D-06, -1.9D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 12.177202 1 La px 5 11.279269 1 La s
60 -6.969758 2 N s 10 -4.822005 1 La px
37 -4.086863 1 La fxxx 40 -3.701943 1 La fxyy
4 -2.947830 1 La s 42 -2.811522 1 La fxzz
61 2.664240 2 N px 16 1.625777 1 La px
Vector 37 Occ=0.000000D+00 E= 2.999119D-01
MO Center= -4.2D-02, -2.6D-05, 5.0D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.709188 1 La s 4 -16.283639 1 La s
25 -9.257421 1 La dxx 28 -8.525538 1 La dyy
30 -8.531897 1 La dzz 34 -6.848239 1 La dyy
36 -6.840139 1 La dzz 31 -6.685158 1 La dxx
6 6.028770 1 La s 3 2.708505 1 La s
Vector 38 Occ=0.000000D+00 E= 3.037049D-01
MO Center= 5.4D-02, 3.3D-05, -2.3D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.140815 1 La fxxy 39 -0.844980 1 La fxxz
32 0.813643 1 La dxy 45 -0.737325 1 La fyzz
43 -0.723886 1 La fyyy 14 0.556011 1 La py
26 -0.392003 1 La dxy 62 -0.393232 2 N py
20 0.321444 1 La dxy 33 -0.321150 1 La dxz
Vector 39 Occ=0.000000D+00 E= 3.175634D-01
MO Center= 4.7D-02, -8.8D-06, -2.2D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.125015 1 La fxxz 38 0.838783 1 La fxxy
33 0.809674 1 La dxz 46 -0.750776 1 La fzzz
44 -0.741129 1 La fyyz 15 0.604023 1 La pz
27 -0.436305 1 La dxz 21 0.389332 1 La dxz
63 -0.363548 2 N pz 32 0.319588 1 La dxy
Vector 40 Occ=0.000000D+00 E= 4.198859D-01
MO Center= -3.8D-01, 2.4D-06, 9.1D-04, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.304863 1 La s 31 -2.386213 1 La dxx
28 -2.159279 1 La dyy 30 -1.879559 1 La dzz
4 -1.572329 1 La s 56 -1.422494 2 N s
25 1.407778 1 La dxx 19 -1.180122 1 La dxx
60 1.157225 2 N s 57 0.780611 2 N px
Vector 41 Occ=0.000000D+00 E= 4.296141D-01
MO Center= -2.1D-02, -2.9D-07, -3.1D-05, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.287410 1 La dyz 23 -1.665193 1 La dyz
35 -1.087721 1 La dyz 28 1.043221 1 La dyy
30 -1.037960 1 La dzz 22 -0.758515 1 La dyy
24 0.756553 1 La dzz 34 -0.494745 1 La dyy
36 0.494901 1 La dzz 74 0.051612 2 N dyz
Vector 42 Occ=0.000000D+00 E= 4.298532D-01
MO Center= -2.6D-02, -2.0D-06, -2.1D-05, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.064521 1 La dyz 23 -1.503025 1 La dyz
30 1.317310 1 La dzz 35 -0.981763 1 La dyz
28 -0.952785 1 La dyy 24 -0.894975 1 La dzz
22 0.757720 1 La dyy 34 0.543748 1 La dyy
36 -0.535765 1 La dzz 5 -0.295213 1 La s
Vector 43 Occ=0.000000D+00 E= 4.490366D-01
MO Center= 5.2D-02, 4.4D-06, -2.0D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.984526 1 La dxy 20 -2.067729 1 La dxy
32 -1.470960 1 La dxy 27 -1.177990 1 La dxz
21 0.816131 1 La dxz 33 0.580587 1 La dxz
38 0.378595 1 La fxxy 14 0.298569 1 La py
43 -0.206664 1 La fyyy 45 -0.203733 1 La fyzz
Vector 44 Occ=0.000000D+00 E= 4.590996D-01
MO Center= 5.5D-02, 5.6D-06, -2.0D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.007263 1 La dxz 21 -2.067150 1 La dxz
33 -1.476296 1 La dxz 26 1.186990 1 La dxy
20 -0.815920 1 La dxy 32 -0.582706 1 La dxy
39 0.448048 1 La fxxz 15 0.354618 1 La pz
44 -0.243019 1 La fyyz 46 -0.239500 1 La fzzz
Vector 45 Occ=0.000000D+00 E= 5.448896D-01
MO Center= 1.5D+00, 5.2D-05, -4.0D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 8.127470 2 N s 60 -7.883596 2 N s
13 4.880174 1 La px 52 -3.309266 2 N s
4 2.397234 1 La s 16 2.278852 1 La px
40 -2.224952 1 La fxyy 42 -2.198860 1 La fxzz
31 2.086472 1 La dxx 10 -2.049600 1 La px
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 2 Occ=1.000000D+00 E=-1.640880D+00
MO Center= -2.4D-02, -2.6D-06, -6.3D-06, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.050103 1 La s 3 -0.982987 1 La s
1 -0.482507 1 La s 4 -0.346934 1 La s
Vector 3 Occ=1.000000D+00 E=-1.027434D+00
MO Center= 2.1D-01, 4.8D-06, -6.3D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.481733 1 La px 7 0.315368 1 La px
52 0.169265 2 N s 13 0.085990 1 La px
56 0.080581 2 N s 53 -0.059454 2 N px
48 -0.058373 2 N s 42 0.040206 1 La fxzz
47 -0.039015 2 N s 4 -0.038494 1 La s
Vector 4 Occ=1.000000D+00 E=-1.018738D+00
MO Center= -3.3D-02, 2.5D-07, 5.8D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.471838 1 La py 8 0.323408 1 La py
12 -0.186234 1 La pz 14 0.169443 1 La py
9 -0.127649 1 La pz 15 -0.066881 1 La pz
Vector 5 Occ=1.000000D+00 E=-1.013385D+00
MO Center= -3.5D-02, -5.1D-06, -3.2D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.470845 1 La pz 9 0.322955 1 La pz
11 0.185845 1 La py 15 0.170871 1 La pz
8 0.127471 1 La py 14 0.067442 1 La py
Vector 6 Occ=1.000000D+00 E=-7.113930D-01
MO Center= 1.6D+00, 9.3D-07, -4.2D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.559658 2 N s 56 0.322360 2 N s
10 -0.226710 1 La px 3 -0.199254 1 La s
48 -0.182383 2 N s 2 0.158366 1 La s
7 -0.144886 1 La px 47 -0.120698 2 N s
19 0.114037 1 La dxx 13 -0.105236 1 La px
Vector 7 Occ=1.000000D+00 E=-3.774965D-01
MO Center= 1.4D+00, 2.0D-05, -3.7D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.452844 1 La dxz 27 0.347013 1 La dxz
55 0.312173 2 N pz 59 0.291494 2 N pz
51 0.212556 2 N pz 20 0.178742 1 La dxy
26 0.136970 1 La dxy 54 0.123217 2 N py
58 0.115055 2 N py 39 0.090554 1 La fxxz
Vector 8 Occ=1.000000D+00 E=-3.636039D-01
MO Center= 1.4D+00, -7.2D-05, -3.6D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -0.352957 2 N px 19 0.343897 1 La dxx
25 0.266258 1 La dxx 57 -0.255424 2 N px
49 -0.241488 2 N px 56 -0.229177 2 N s
22 -0.190378 1 La dyy 24 -0.169434 1 La dzz
60 -0.154824 2 N s 3 -0.142575 1 La s
Vector 9 Occ=0.000000D+00 E=-3.597508D-01
MO Center= 1.3D+00, 8.0D-05, -3.5D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.505490 1 La dxy 26 0.385977 1 La dxy
54 0.290545 2 N py 58 0.274591 2 N py
21 -0.199518 1 La dxz 50 0.196728 2 N py
27 -0.152346 1 La dxz 55 -0.114680 2 N pz
59 -0.108383 2 N pz 32 0.090672 1 La dxy
Vector 10 Occ=0.000000D+00 E=-2.867065D-01
MO Center= -6.1D-02, -6.4D-06, 8.5D-05, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.617998 1 La dyz 29 0.524402 1 La dyz
22 -0.347260 1 La dyy 28 -0.332348 1 La dyy
24 0.316782 1 La dzz 30 0.231118 1 La dzz
5 -0.216359 1 La s 3 0.171736 1 La s
35 0.171338 1 La dyz 2 -0.133443 1 La s
Vector 11 Occ=0.000000D+00 E=-2.864983D-01
MO Center= -4.8D-02, 9.5D-06, 6.3D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.690076 1 La dyz 29 0.583015 1 La dyz
22 0.321197 1 La dyy 24 -0.321271 1 La dzz
28 0.271266 1 La dyy 30 -0.271521 1 La dzz
35 0.193882 1 La dyz 34 0.090215 1 La dyy
36 -0.090296 1 La dzz 41 -0.056184 1 La fxyz
Vector 12 Occ=0.000000D+00 E=-2.807881D-01
MO Center= -3.3D-01, -1.4D-05, 7.4D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.820188 1 La s 3 -0.584574 1 La s
2 0.443811 1 La s 13 -0.236371 1 La px
30 0.234797 1 La dzz 1 -0.194794 1 La s
60 -0.194071 2 N s 4 -0.184870 1 La s
23 0.174719 1 La dyz 24 0.154526 1 La dzz
Vector 13 Occ=0.000000D+00 E=-2.214748D-01
MO Center= -2.4D-01, 6.7D-06, 5.9D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.629673 1 La dxz 27 0.597735 1 La dxz
15 -0.534067 1 La pz 33 0.435171 1 La dxz
12 0.388864 1 La pz 18 -0.254805 1 La pz
20 0.248540 1 La dxy 26 0.235933 1 La dxy
59 -0.225135 2 N pz 14 -0.210801 1 La py
Vector 14 Occ=0.000000D+00 E=-2.152595D-01
MO Center= -2.0D-01, -5.7D-05, 4.4D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.610920 1 La py 20 -0.583609 1 La dxy
26 -0.552332 1 La dxy 11 -0.434554 1 La py
32 -0.409499 1 La dxy 17 0.303288 1 La py
15 -0.241135 1 La pz 21 0.230353 1 La dxz
58 0.229078 2 N py 43 -0.219431 1 La fyyy
Vector 15 Occ=0.000000D+00 E=-1.839560D-01
MO Center= -9.6D-01, -9.3D-06, 2.5D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.637158 1 La s 60 -0.507259 2 N s
31 0.414656 1 La dxx 16 -0.374367 1 La px
10 0.370982 1 La px 57 0.236418 2 N px
61 0.234790 2 N px 6 0.204718 1 La s
30 -0.201526 1 La dzz 36 -0.197910 1 La dzz
Vector 16 Occ=0.000000D+00 E=-1.522953D-01
MO Center= 3.4D-01, -5.7D-06, -9.6D-04, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.882700 1 La pz 15 0.763428 1 La pz
12 -0.481605 1 La pz 39 -0.431504 1 La fxxz
21 0.408820 1 La dxz 27 0.364563 1 La dxz
17 0.348437 1 La py 14 0.301353 1 La py
33 0.259490 1 La dxz 63 -0.237309 2 N pz
Vector 17 Occ=0.000000D+00 E=-1.494074D-01
MO Center= 4.1D-01, -1.4D-06, -1.1D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.876579 1 La py 14 0.790620 1 La py
11 -0.481124 1 La py 38 -0.473643 1 La fxxy
20 0.434151 1 La dxy 26 0.386471 1 La dxy
18 -0.346016 1 La pz 32 0.321259 1 La dxy
15 -0.312087 1 La pz 62 -0.292032 2 N py
Vector 18 Occ=0.000000D+00 E=-9.554610D-02
MO Center= 1.8D+00, -2.4D-05, -4.8D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.223602 1 La s 16 1.370086 1 La px
60 -1.317643 2 N s 5 1.228109 1 La s
13 0.782053 1 La px 4 -0.741473 1 La s
34 -0.660425 1 La dyy 36 -0.650888 1 La dzz
30 -0.525366 1 La dzz 28 -0.517067 1 La dyy
Vector 19 Occ=0.000000D+00 E=-7.389608D-02
MO Center= -1.5D+00, -3.6D-06, 3.7D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.474343 1 La s 60 2.667171 2 N s
31 -2.216653 1 La dxx 16 -1.740469 1 La px
4 -1.153631 1 La s 34 -0.898831 1 La dyy
36 -0.893766 1 La dzz 5 -0.869461 1 La s
25 -0.846796 1 La dxx 13 -0.775707 1 La px
Vector 20 Occ=0.000000D+00 E=-3.484861D-02
MO Center= -8.7D-02, 3.4D-05, 5.4D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.148032 1 La dxz 32 0.847834 1 La dxy
27 -0.769281 1 La dxz 21 -0.457231 1 La dxz
26 -0.303637 1 La dxy 63 -0.187771 2 N pz
18 0.179736 1 La pz 20 -0.180471 1 La dxy
39 -0.104845 1 La fxxz 15 0.088561 1 La pz
Vector 21 Occ=0.000000D+00 E=-3.268445D-02
MO Center= -2.8D-02, 1.1D-04, -8.3D-06, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.507014 1 La dyz 34 0.705045 1 La dyy
36 -0.705006 1 La dzz 29 -0.588685 1 La dyz
23 -0.396886 1 La dyz 28 -0.275412 1 La dyy
30 0.275404 1 La dzz 22 -0.185671 1 La dyy
24 0.185665 1 La dzz
Vector 22 Occ=0.000000D+00 E=-3.201427D-02
MO Center= -2.9D-02, -2.6D-04, -1.3D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.408913 1 La dyz 36 0.755906 1 La dzz
34 -0.749918 1 La dyy 29 -0.549449 1 La dyz
23 -0.370881 1 La dyz 28 0.317586 1 La dyy
30 -0.269665 1 La dzz 22 0.204039 1 La dyy
24 -0.192338 1 La dzz 5 -0.119460 1 La s
Vector 23 Occ=0.000000D+00 E=-3.087059D-02
MO Center= -1.2D-01, 1.6D-04, 1.3D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.165570 1 La dxy 33 -0.854745 1 La dxz
26 -0.758153 1 La dxy 20 -0.458190 1 La dxy
27 0.299241 1 La dxz 62 -0.207303 2 N py
17 0.185305 1 La py 21 0.180846 1 La dxz
38 -0.119171 1 La fxxy 14 0.112551 1 La py
Vector 24 Occ=0.000000D+00 E=-2.680186D-03
MO Center= -8.0D-01, -3.6D-05, 2.1D-03, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.545879 1 La s 60 1.402175 2 N s
36 -1.393602 1 La dzz 34 -1.338578 1 La dyy
56 -1.133022 2 N s 4 -1.085439 1 La s
25 -1.025370 1 La dxx 61 -0.949506 2 N px
13 0.869613 1 La px 10 -0.574647 1 La px
Vector 25 Occ=0.000000D+00 E= 1.473160D-02
MO Center= 2.2D+00, -2.2D-05, -5.9D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.791586 1 La s 4 -3.841755 1 La s
6 3.488146 1 La s 60 -2.635978 2 N s
34 -2.611082 1 La dyy 36 -2.599283 1 La dzz
25 -2.202609 1 La dxx 31 -2.191272 1 La dxx
61 1.977991 2 N px 28 -1.682513 1 La dyy
Vector 26 Occ=0.000000D+00 E= 5.464162D-02
MO Center= 1.2D+00, -9.8D-04, -4.9D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.704590 1 La s 6 5.754153 1 La s
4 -4.905223 1 La s 34 -3.583401 1 La dyy
36 -3.576285 1 La dzz 31 -2.737422 1 La dxx
28 -2.432233 1 La dyy 30 -2.434284 1 La dzz
60 -2.356541 2 N s 25 -2.125271 1 La dxx
Vector 27 Occ=0.000000D+00 E= 5.568149D-02
MO Center= 1.7D+00, 7.0D-04, -2.7D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 -2.383887 2 N pz 33 2.211305 1 La dxz
18 1.480627 1 La pz 15 -0.943771 1 La pz
62 -0.940907 2 N py 32 0.872801 1 La dxy
17 0.584384 1 La py 59 0.512806 2 N pz
12 0.462005 1 La pz 14 -0.372418 1 La py
Vector 28 Occ=0.000000D+00 E= 5.977532D-02
MO Center= 1.5D+00, 3.0D-04, -4.2D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -2.301499 2 N py 32 2.106442 1 La dxy
14 -1.733808 1 La py 17 1.544237 1 La py
63 0.908361 2 N pz 33 -0.831365 1 La dxz
11 0.808577 1 La py 15 0.684456 1 La pz
18 -0.609507 1 La pz 43 0.571134 1 La fyyy
Vector 29 Occ=0.000000D+00 E= 7.050946D-02
MO Center= 3.0D-01, -7.0D-05, -8.2D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.550251 1 La py 11 -2.861662 1 La py
15 -2.588639 1 La pz 38 -2.311993 1 La fxxy
45 -2.089648 1 La fyzz 43 -2.078571 1 La fyyy
12 1.130922 1 La pz 39 0.913678 1 La fxxz
32 0.884213 1 La dxy 62 -0.868756 2 N py
Vector 30 Occ=0.000000D+00 E= 7.160325D-02
MO Center= 1.2D-01, 1.0D-04, -1.2D-04, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.754770 1 La pz 12 -2.957657 1 La pz
14 2.669330 1 La py 39 -2.352152 1 La fxxz
46 -2.161397 1 La fzzz 44 -2.150604 1 La fyyz
11 -1.168796 1 La py 38 -0.929530 1 La fxxy
45 -0.870196 1 La fyzz 43 -0.847352 1 La fyyy
Vector 31 Occ=0.000000D+00 E= 7.488871D-02
MO Center= 1.5D-01, 2.6D-05, -7.0D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.996277 2 N s 31 -5.056790 1 La dxx
5 3.815743 1 La s 4 -3.760018 1 La s
16 -3.533790 1 La px 56 -3.217089 2 N s
6 2.923139 1 La s 34 -2.103856 1 La dyy
36 -2.094309 1 La dzz 28 -1.878925 1 La dyy
Vector 32 Occ=0.000000D+00 E= 2.415571D-01
MO Center= -2.8D-02, 1.2D-06, -2.6D-06, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.164243 1 La fyyz 45 0.957307 1 La fyzz
46 -0.690376 1 La fzzz 43 -0.398324 1 La fyyy
14 0.112131 1 La py 11 -0.046260 1 La py
15 -0.043912 1 La pz 38 0.040381 1 La fxxy
32 0.031868 1 La dxy
Vector 33 Occ=0.000000D+00 E= 2.415881D-01
MO Center= -2.8D-02, 2.2D-06, -1.3D-06, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.118549 1 La fyzz 44 -1.073171 1 La fyyz
43 -0.736065 1 La fyyy 46 0.282466 1 La fzzz
15 0.103515 1 La pz 39 0.044660 1 La fxxz
12 -0.042744 1 La pz 14 0.041109 1 La py
33 0.031461 1 La dxz
Vector 34 Occ=0.000000D+00 E= 2.466129D-01
MO Center= 4.2D-02, 4.3D-06, -1.9D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.768145 1 La fxyz 40 1.291365 1 La fxyy
42 -1.292474 1 La fxzz 74 0.117259 2 N dyz
73 0.054709 2 N dyy 75 -0.054748 2 N dzz
23 0.036574 1 La dyz
Vector 35 Occ=0.000000D+00 E= 2.469914D-01
MO Center= 8.9D-02, -3.1D-06, -3.2D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.623620 1 La s 13 3.232842 1 La px
41 2.499214 1 La fxyz 40 -2.206937 1 La fxyy
60 -1.962052 2 N s 10 -1.281962 1 La px
37 -1.079139 1 La fxxx 4 -1.059800 1 La s
61 0.739711 2 N px 30 -0.554377 1 La dzz
Vector 36 Occ=0.000000D+00 E= 2.508096D-01
MO Center= 6.9D-01, 4.6D-06, -1.9D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 12.710052 1 La s 13 12.287317 1 La px
60 -7.135399 2 N s 10 -4.869345 1 La px
37 -4.140423 1 La fxxx 42 -3.630925 1 La fxzz
4 -3.565915 1 La s 40 -2.923858 1 La fxyy
61 2.711154 2 N px 28 -1.827657 1 La dyy
Vector 37 Occ=0.000000D+00 E= 3.018835D-01
MO Center= 3.0D-03, -2.7D-06, -8.4D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.087910 1 La s 4 -16.088576 1 La s
25 -9.191044 1 La dxx 28 -8.438054 1 La dyy
30 -8.434976 1 La dzz 34 -6.769115 1 La dyy
36 -6.771651 1 La dzz 31 -6.654797 1 La dxx
6 5.976331 1 La s 3 2.665964 1 La s
Vector 38 Occ=0.000000D+00 E= 3.186915D-01
MO Center= 4.2D-02, -3.1D-07, -1.8D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.108170 1 La fxxz 38 0.832014 1 La fxxy
33 0.814864 1 La dxz 46 -0.775075 1 La fzzz
44 -0.727486 1 La fyyz 15 0.643655 1 La pz
27 -0.462820 1 La dxz 21 0.422922 1 La dxz
45 -0.376647 1 La fyzz 63 -0.350263 2 N pz
Vector 39 Occ=0.000000D+00 E= 3.222826D-01
MO Center= 3.0D-02, 4.6D-06, -1.6D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.026367 1 La fxxy 45 -0.875803 1 La fyzz
14 0.840814 1 La py 32 0.825628 1 La dxy
43 -0.828173 1 La fyyy 39 -0.799687 1 La fxxz
26 -0.499104 1 La dxy 20 0.461620 1 La dxy
11 -0.357094 1 La py 46 0.356575 1 La fzzz
Vector 40 Occ=0.000000D+00 E= 4.213162D-01
MO Center= -3.6D-01, -4.5D-06, 8.8D-04, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.415597 1 La s 31 -2.377934 1 La dxx
28 -2.352775 1 La dyy 30 -1.713372 1 La dzz
4 -1.602027 1 La s 56 -1.558518 2 N s
25 1.327889 1 La dxx 60 1.210580 2 N s
19 -1.148985 1 La dxx 57 0.783636 2 N px
Vector 41 Occ=0.000000D+00 E= 4.307480D-01
MO Center= -1.9D-02, -1.8D-06, -3.5D-05, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.267998 1 La dyz 23 -1.650708 1 La dyz
35 -1.076176 1 La dyz 28 1.055732 1 La dyy
30 -1.050403 1 La dzz 22 -0.767135 1 La dyy
24 0.765772 1 La dzz 34 -0.499023 1 La dyy
36 0.500349 1 La dzz 74 0.040847 2 N dyz
Vector 42 Occ=0.000000D+00 E= 4.317729D-01
MO Center= -5.0D-02, -1.2D-07, 5.1D-05, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.019531 1 La dyz 30 1.699607 1 La dzz
23 -1.469792 1 La dyz 5 -1.303051 1 La s
35 -0.957659 1 La dyz 24 -0.947184 1 La dzz
31 0.722301 1 La dxx 34 0.667277 1 La dyy
22 0.636707 1 La dyy 56 0.531891 2 N s
Vector 43 Occ=0.000000D+00 E= 4.603951D-01
MO Center= 5.4D-02, -1.9D-07, -2.2D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.021835 1 La dxz 21 -2.063753 1 La dxz
33 -1.483592 1 La dxz 26 1.192927 1 La dxy
20 -0.814704 1 La dxy 32 -0.585678 1 La dxy
39 0.487303 1 La fxxz 15 0.377076 1 La pz
46 -0.257087 1 La fzzz 44 -0.253149 1 La fyyz
Vector 44 Occ=0.000000D+00 E= 4.631902D-01
MO Center= 5.3D-02, 2.9D-06, -2.1D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 3.045496 1 La dxy 20 -2.055886 1 La dxy
32 -1.503066 1 La dxy 27 -1.202238 1 La dxz
21 0.811582 1 La dxz 33 0.593348 1 La dxz
38 0.520863 1 La fxxy 14 0.435507 1 La py
45 -0.294805 1 La fyzz 43 -0.290590 1 La fyyy
Vector 45 Occ=0.000000D+00 E= 5.617974D-01
MO Center= 1.5D+00, -8.2D-06, -4.1D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -7.625716 2 N s 56 7.306729 2 N s
13 5.619653 1 La px 52 -3.118846 2 N s
4 2.587485 1 La s 42 -2.485332 1 La fxzz
40 -2.465587 1 La fxyy 10 -2.288546 1 La px
16 2.194320 1 La px 31 1.958291 1 La dxx
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 La -0.054053 0.000000 0.000000 -0.000011 -0.000010 0.000022
2 N 3.783442 0.000000 -0.010000 0.000011 0.000010 -0.000022
finite difference hessian delta = 1.000000000000000E-002
1 2 3 4 5 6
1 0.2594 -0.0000 -0.0000 -0.2594 0.0000 0.0000
2 -0.0000 0.0042 -0.0010 0.0000 -0.0042 0.0010
3 -0.0000 -0.0010 0.0022 0.0000 0.0010 -0.0022
4 -0.2594 0.0000 0.0000 0.2594 -0.0000 -0.0000
5 0.0000 -0.0042 0.0010 -0.0000 0.0042 -0.0010
6 0.0000 0.0010 -0.0022 -0.0000 -0.0010 0.0022
triangle hessian written to
/people/bylaska/Work/SNWC/tifany-104925-perm/dft-pbe-104925.hess
Deleting state for dft with suffix hess
/people/bylaska/Work/SNWC/tifany-104925-perm/dft-pbe-104925.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
--------------------------------------------------------------------------
La 1 -5.4053395D-02 0.0000000D+00 0.0000000D+00 1.3890610D+02
N 2 3.7834424D+00 0.0000000D+00 0.0000000D+00 1.4003070D+01
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6
----- ----- ----- ----- -----
1 1.86775D+00
2 -8.33927D-06 3.03030D-02
3 -8.32065D-06 -7.00606D-03 1.56380D-02
4 -5.88257D+00 4.86256D-07 4.52577D-07 1.85275D+01
5 5.20438D-05 -9.54409D-02 2.21130D-02 -8.27231D-05 3.00596D-01
6 5.19600D-05 2.20189D-02 -4.92527D-02 -8.25383D-05 -6.94980D-02 1.55124D-01
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -0.03 -0.01 -0.00 60.84 97.75 734.12
1 0.04919 0.01437 0.06256 0.00002 0.00000 -0.02568
2 -0.05757 0.04472 0.03500 -0.00958 -0.02383 0.00000
3 0.02838 0.06583 -0.03743 -0.02382 0.00957 0.00000
4 0.04919 0.01437 0.06256 0.00002 0.00000 0.25470
5 -0.05762 0.04469 0.03500 0.09476 0.23641 -0.00000
6 0.02828 0.06585 -0.03743 0.23642 -0.09478 -0.00000
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:9.6394D-44
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6
----- ----- ----- ----- -----
1 1.86775D+00
2 7.62235D-22 0.00000D+00
3 7.62235D-22 0.00000D+00 0.00000D+00
4 -5.88257D+00 -5.92673D-21 -6.15180D-21 1.85275D+01
5 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00
6 -4.80140D-21 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00
center of mass
--------------
x = 0.29737564 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 187.329800830651 0.000000000000
0.000000000000 0.000000000000 187.329800830651
Rotational Constants
--------------------
A= 0.000000 cm-1 ( 0.000000 K)
B= 0.321359 cm-1 ( 0.462354 K)
C= 0.321359 cm-1 ( 0.462354 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Linear Molecule
Zero-Point correction to Energy = 1.049 kcal/mol ( 0.001672 au)
Thermal correction to Energy = 2.592 kcal/mol ( 0.004131 au)
Thermal correction to Enthalpy = 3.184 kcal/mol ( 0.005074 au)
Total Entropy = 56.069 cal/mol-K
- Translational = 40.966 cal/mol-K (mol. weight = 152.9092)
- Rotational = 14.836 cal/mol-K (symmetry # = 1)
- Vibrational = 0.268 cal/mol-K
Cv (constant volume heat capacity) = 5.731 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 1.986 cal/mol-K
- Vibrational = 0.765 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 0.00 734.12
1 0.00000 0.00000 0.00000 0.00000 0.08087 -0.02568
2 0.00000 0.08485 0.00000 0.00000 0.00000 0.00000
3 0.00000 0.00000 0.08485 0.00000 0.00000 0.00000
4 0.00000 0.00000 0.00000 0.00000 0.08087 0.25470
5 0.00000 0.00000 0.00000 0.26723 0.00000 0.00000
6 0.26723 0.00000 0.00000 0.00000 -0.00001 0.00000
vib:animation F
Task times cpu: 98.6s wall: 115.0s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=La1N1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
La Def2-TZVP 14 46 6s4p3d1f
N 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 11.000 2.223
2 7.000 2.126
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -0.05405339 0.00000000 0.00000000 2.223
2 3.78344240 0.00000000 0.00000000 2.126
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 100, 0 ) 0
2 ( 92, 0 ) 0
number of -cosmo- surface points = 192
molecular surface = 86.640 angstrom**2
molecular volume = 62.880 angstrom**3
G(cav/disp) = 1.293 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 17
Alpha electrons : 9
Beta electrons : 8
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 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
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
La 1.95 123 11.0 590
N 0.65 49 12.0 434
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
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 11.000 2.223
2 7.000 2.126
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -0.05405339 0.00000000 0.00000000 2.223
2 3.78344240 0.00000000 0.00000000 2.126
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 100, 0 ) 0
2 ( 92, 0 ) 0
number of -cosmo- surface points = 192
molecular surface = 86.640 angstrom**2
molecular volume = 62.880 angstrom**3
G(cav/disp) = 1.293 kcal/mol
...... end of -cosmo- initialization ......
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=La1N1 charge=1 mult=2
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-08
----------------------------------------------
COSMO gas phase
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -85.9733365309 4.45D-04 1.17D-04 254.9
COSMO solvation phase
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -86.1327213904 2.14D-01 7.44D-02 255.5
Setting level-shift to 2.00 to force positive preconditioner
2 -86.1509397018 1.06D-01 2.26D-02 258.8
3 -86.1547038410 1.90D-02 6.25D-03 262.3
4 -86.1548646812 7.03D-03 2.24D-03 266.5
5 -86.1548794401 2.81D-03 8.68D-04 270.7
6 -86.1548794535 1.13D-03 3.38D-04 274.9
7 -86.1548785018 4.93D-04 1.32D-04 279.0
Total DFT energy = -86.154878501815
One electron energy = -159.734472283501
Coulomb energy = 68.105819714642
Exchange-Corr. energy = -10.917114653891
Nuclear repulsion energy = 20.065168582771
COSMO energy = -3.674279861835
Numeric. integr. density = 16.999997986150
Total iterative time = 24.8s
COSMO solvation results
-----------------------
gas phase energy = -85.973336530919
sol phase energy = -86.154878501815
(electrostatic) solvation energy = 0.181541970896 ( 113.92 kcal/mol)
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.394435D+01
MO Center= 2.0D+00, -1.0D-11, 4.1D-12, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.559340 2 N s 48 0.456491 2 N s
56 0.047734 2 N s 52 0.026764 2 N s
Vector 2 Occ=1.000000D+00 E=-1.424365D+00
MO Center= -1.2D-02, 9.0D-10, -3.5D-10, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.051012 1 La s 3 -0.994651 1 La s
1 -0.482690 1 La s 4 -0.329084 1 La s
Vector 3 Occ=1.000000D+00 E=-8.245210D-01
MO Center= 3.2D-01, 1.1D-09, -4.2D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.467802 1 La px 7 0.303868 1 La px
52 0.208466 2 N s 56 0.114300 2 N s
48 -0.072598 2 N s 3 -0.070987 1 La s
2 0.065323 1 La s 13 0.064761 1 La px
53 -0.061347 2 N px 47 -0.048371 2 N s
Vector 4 Occ=1.000000D+00 E=-7.973327D-01
MO Center= -2.1D-02, 2.3D-09, -9.0D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.482637 1 La py 8 0.325873 1 La py
12 -0.189070 1 La pz 14 0.152968 1 La py
9 -0.127676 1 La pz 15 -0.059995 1 La pz
Vector 5 Occ=1.000000D+00 E=-7.900674D-01
MO Center= -2.4D-02, 3.0D-10, -1.2D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.479899 1 La pz 9 0.325912 1 La pz
11 0.188065 1 La py 15 0.160582 1 La pz
8 0.127702 1 La py 14 0.062856 1 La py
Vector 6 Occ=1.000000D+00 E=-5.572489D-01
MO Center= 1.6D+00, -6.7D-09, 2.6D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.546650 2 N s 56 0.337672 2 N s
10 -0.257848 1 La px 48 -0.179280 2 N s
3 -0.174117 1 La s 7 -0.168839 1 La px
2 0.142841 1 La s 13 -0.122506 1 La px
47 -0.118170 2 N s 60 0.092024 2 N s
Vector 7 Occ=1.000000D+00 E=-2.394341D-01
MO Center= 1.7D+00, -3.5D-08, 1.4D-08, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.356601 2 N py 58 0.350801 2 N py
20 0.301624 1 La dxy 50 0.239954 2 N py
26 0.165796 1 La dxy 55 -0.139227 2 N pz
59 -0.137013 2 N pz 21 -0.117847 1 La dxz
38 0.115624 1 La fxxy 51 -0.093701 2 N pz
Vector 8 Occ=1.000000D+00 E=-1.996070D-01
MO Center= 1.7D+00, 4.5D-10, -6.5D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.352418 1 La dxz 59 0.332898 2 N pz
55 0.328390 2 N pz 51 0.225647 2 N pz
27 0.206942 1 La dxz 20 0.137648 1 La dxy
58 0.130105 2 N py 54 0.128390 2 N py
39 0.120351 1 La fxxz 63 0.118503 2 N pz
Vector 9 Occ=1.000000D+00 E=-1.856517D-01
MO Center= 1.6D+00, 5.1D-08, -1.9D-08, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.367424 2 N px 57 0.327825 2 N px
19 -0.298653 1 La dxx 49 0.253089 2 N px
13 0.186903 1 La px 3 0.182711 1 La s
25 -0.170001 1 La dxx 22 0.151154 1 La dyy
24 0.148290 1 La dzz 2 -0.140146 1 La s
Vector 10 Occ=0.000000D+00 E=-5.290016D-02
MO Center= 1.1D-02, 1.3D-08, -5.2D-09, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.777240 1 La s 3 -0.528736 1 La s
5 0.439044 1 La s 2 0.362385 1 La s
23 -0.363160 1 La dyz 29 -0.255243 1 La dyz
1 -0.157928 1 La s 22 0.150037 1 La dyy
4 -0.149026 1 La s 19 -0.142913 1 La dxx
Vector 11 Occ=0.000000D+00 E=-5.081796D-02
MO Center= -1.8D-02, 7.9D-10, -4.7D-10, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.904886 1 La dyz 29 0.622883 1 La dyz
35 0.354994 1 La dyz 6 0.302023 1 La s
3 -0.179479 1 La s 5 0.177946 1 La s
2 0.125032 1 La s 22 0.122769 1 La dyy
24 -0.087996 1 La dzz 28 0.083131 1 La dyy
Vector 12 Occ=0.000000D+00 E=-4.945213D-02
MO Center= -1.9D-02, 3.1D-10, 4.1D-11, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -0.485454 1 La dzz 22 0.460008 1 La dyy
30 -0.325130 1 La dzz 28 0.319104 1 La dyy
6 -0.253421 1 La s 34 0.215327 1 La dyy
5 -0.154269 1 La s 36 -0.152038 1 La dzz
3 0.134540 1 La s 23 -0.126685 1 La dyz
Vector 13 Occ=0.000000D+00 E=-8.063680D-03
MO Center= -2.7D-01, -3.3D-08, 1.3D-08, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.818334 1 La dxy 26 0.642596 1 La dxy
32 0.473425 1 La dxy 21 -0.321463 1 La dxz
14 0.252250 1 La py 27 -0.252707 1 La dxz
62 -0.243999 2 N py 17 -0.212611 1 La py
33 -0.186076 1 La dxz 58 -0.182185 2 N py
Vector 14 Occ=0.000000D+00 E= 1.555270D-04
MO Center= -3.2D-01, 1.3D-08, -5.0D-09, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.729133 1 La dxz 27 0.590338 1 La dxz
33 0.449015 1 La dxz 18 -0.357609 1 La pz
15 0.344620 1 La pz 20 0.287310 1 La dxy
63 -0.272621 2 N pz 26 0.232287 1 La dxy
39 -0.226400 1 La fxxz 32 0.177052 1 La dxy
Vector 15 Occ=0.000000D+00 E= 1.731839D-02
MO Center= 2.0D+00, -2.5D-08, 1.0D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.580410 1 La s 6 2.524840 1 La s
60 -2.220585 2 N s 16 1.774409 1 La px
4 -1.569741 1 La s 34 -1.177025 1 La dyy
36 -1.176795 1 La dzz 30 -0.806275 1 La dzz
28 -0.801231 1 La dyy 61 0.793280 2 N px
Vector 16 Occ=0.000000D+00 E= 2.006037D-02
MO Center= -1.1D+00, 5.3D-08, -2.1D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.718076 1 La s 5 2.159833 1 La s
4 -1.490978 1 La s 36 -1.260003 1 La dzz
34 -1.252023 1 La dyy 31 -0.991810 1 La dxx
30 -0.848658 1 La dzz 28 -0.844288 1 La dyy
16 -0.776301 1 La px 25 -0.602146 1 La dxx
Vector 17 Occ=0.000000D+00 E= 3.163484D-02
MO Center= 5.6D-01, 1.9D-08, -7.7D-09, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.018209 1 La py 14 -0.546184 1 La py
32 0.474322 1 La dxy 18 -0.413077 1 La pz
20 0.283075 1 La dxy 45 0.244455 1 La fyzz
43 0.242462 1 La fyyy 15 0.220794 1 La pz
33 -0.195957 1 La dxz 58 -0.178468 2 N py
Vector 18 Occ=0.000000D+00 E= 3.645618D-02
MO Center= 6.4D-01, -2.2D-09, 1.1D-09, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.014192 1 La pz 33 0.628756 1 La dxz
15 -0.515541 1 La pz 17 0.412523 1 La py
21 0.396265 1 La dxz 32 0.252541 1 La dxy
27 0.245195 1 La dxz 63 -0.241637 2 N pz
44 0.234691 1 La fyyz 46 0.231383 1 La fzzz
Vector 19 Occ=0.000000D+00 E= 6.774623D-02
MO Center= -5.4D-01, 1.5D-08, -5.8D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.856666 1 La s 31 -3.104329 1 La dxx
4 -2.687627 1 La s 60 2.264948 2 N s
5 1.949390 1 La s 34 -1.930075 1 La dyy
36 -1.929607 1 La dzz 25 -1.464627 1 La dxx
28 -1.390771 1 La dyy 30 -1.389960 1 La dzz
Vector 20 Occ=0.000000D+00 E= 1.187009D-01
MO Center= 1.0D+00, 2.5D-08, -1.2D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 1.011624 2 N py 32 0.743717 1 La dxy
26 -0.645513 1 La dxy 17 -0.585981 1 La py
14 -0.573966 1 La py 63 -0.477090 2 N pz
33 -0.356162 1 La dxz 27 0.307135 1 La dxz
18 0.275891 1 La pz 15 0.273307 1 La pz
Vector 21 Occ=0.000000D+00 E= 1.200637D-01
MO Center= 1.0D+00, -2.7D-09, 3.6D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.969231 2 N pz 33 0.813109 1 La dxz
27 -0.665787 1 La dxz 15 -0.582698 1 La pz
18 -0.551717 1 La pz 62 0.461478 2 N py
32 0.381331 1 La dxy 26 -0.314083 1 La dxy
14 -0.274685 1 La py 12 0.269381 1 La pz
Vector 22 Occ=0.000000D+00 E= 1.357694D-01
MO Center= 1.9D+00, -6.6D-08, 2.6D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 7.896289 1 La s 4 -3.369115 1 La s
31 -3.119478 1 La dxx 13 2.091086 1 La px
6 2.058918 1 La s 36 -1.898786 1 La dzz
34 -1.876731 1 La dyy 61 1.786684 2 N px
25 -1.618109 1 La dxx 28 -1.498110 1 La dyy
Vector 23 Occ=0.000000D+00 E= 1.478906D-01
MO Center= -2.8D-02, -1.2D-09, 4.6D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.125103 1 La dyz 29 -1.000662 1 La dyz
23 -0.459505 1 La dyz 36 -0.040929 1 La dzz
34 0.038944 1 La dyy
Vector 24 Occ=0.000000D+00 E= 1.488201D-01
MO Center= -2.8D-02, -1.7D-09, 4.2D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.068041 1 La dyy 36 -1.058760 1 La dzz
30 0.507993 1 La dzz 28 -0.493908 1 La dyy
22 -0.228600 1 La dyy 24 0.227184 1 La dzz
35 -0.079624 1 La dyz 5 -0.047735 1 La s
29 0.037430 1 La dyz 13 -0.029601 1 La px
Vector 25 Occ=0.000000D+00 E= 1.725126D-01
MO Center= -1.1D-01, -2.8D-08, 1.1D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 5.550546 2 N s 56 -2.127694 2 N s
16 -2.011320 1 La px 61 -1.610982 2 N px
4 -1.394557 1 La s 13 -1.328812 1 La px
5 -1.215714 1 La s 25 -1.154523 1 La dxx
34 -1.079253 1 La dyy 36 -1.070659 1 La dzz
Vector 26 Occ=0.000000D+00 E= 1.815299D-01
MO Center= 4.2D-01, -9.4D-08, 3.8D-08, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 14.994818 1 La s 4 -6.247591 1 La s
60 -5.428913 2 N s 6 5.127846 1 La s
34 -4.207074 1 La dyy 36 -4.202391 1 La dzz
25 -3.411041 1 La dxx 28 -2.906321 1 La dyy
30 -2.906461 1 La dzz 16 2.536434 1 La px
Vector 27 Occ=0.000000D+00 E= 1.844643D-01
MO Center= 4.1D-01, 1.2D-07, -5.0D-08, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 3.080922 1 La dxy 62 -2.252400 2 N py
33 -1.263020 1 La dxz 17 1.207986 1 La py
63 0.923448 2 N pz 26 -0.709060 1 La dxy
18 -0.494755 1 La pz 58 0.431502 2 N py
14 0.396746 1 La py 20 -0.317302 1 La dxy
Vector 28 Occ=0.000000D+00 E= 1.872294D-01
MO Center= 4.9D-01, -2.6D-09, 1.4D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 3.050779 1 La dxz 63 -2.274858 2 N pz
32 1.251077 1 La dxy 18 1.194168 1 La pz
62 -0.932854 2 N py 27 -0.723541 1 La dxz
17 0.490185 1 La py 15 0.483628 1 La pz
59 0.470909 2 N pz 21 -0.335866 1 La dxz
Vector 29 Occ=0.000000D+00 E= 2.350351D-01
MO Center= -4.2D-01, 2.3D-08, -8.8D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.779892 1 La s 60 5.974485 2 N s
31 -5.520546 1 La dxx 4 -5.481652 1 La s
6 3.858990 1 La s 28 -3.067059 1 La dyy
30 -3.070801 1 La dzz 34 -2.927695 1 La dyy
36 -2.922670 1 La dzz 56 -2.543331 2 N s
Vector 30 Occ=0.000000D+00 E= 2.772015D-01
MO Center= -9.5D-02, -2.2D-08, 9.6D-09, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.933211 1 La py 11 -3.064012 1 La py
15 -2.983803 1 La pz 38 -2.338790 1 La fxxy
43 -2.262439 1 La fyyy 45 -2.254874 1 La fyzz
12 1.318549 1 La pz 39 1.007064 1 La fxxz
46 0.976545 1 La fzzz 44 0.962442 1 La fyyz
Vector 31 Occ=0.000000D+00 E= 2.791106D-01
MO Center= -9.1D-02, 7.4D-10, -1.3D-09, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.964087 1 La pz 12 -3.075865 1 La pz
14 2.994413 1 La py 39 -2.363187 1 La fxxz
46 -2.277295 1 La fzzz 44 -2.262132 1 La fyyz
11 -1.322653 1 La py 38 -1.015577 1 La fxxy
45 -0.981420 1 La fyzz 43 -0.976058 1 La fyyy
Vector 32 Occ=0.000000D+00 E= 4.304640D-01
MO Center= 5.8D-01, -1.1D-09, 4.5D-10, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 13.776198 1 La px 60 -6.438852 2 N s
10 -5.469077 1 La px 5 4.890454 1 La s
37 -4.604880 1 La fxxx 42 -3.882089 1 La fxzz
40 -3.745804 1 La fxyy 61 2.434515 2 N px
16 1.364921 1 La px 25 1.059286 1 La dxx
Vector 33 Occ=0.000000D+00 E= 4.714824D-01
MO Center= 7.0D-02, -4.2D-10, -5.1D-10, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.706394 1 La fxyz 5 3.130427 1 La s
4 -1.369401 1 La s 25 -0.756687 1 La dxx
30 -0.747491 1 La dzz 28 -0.736346 1 La dyy
34 -0.570124 1 La dyy 36 -0.561925 1 La dzz
13 0.518136 1 La px 31 -0.510864 1 La dxx
Vector 34 Occ=0.000000D+00 E= 4.725159D-01
MO Center= 6.7D-02, 6.7D-10, 4.8D-10, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.690369 1 La s 4 -2.067544 1 La s
40 -2.057704 1 La fxyy 42 1.632535 1 La fxzz
28 -1.177876 1 La dyy 25 -1.155994 1 La dxx
30 -1.067026 1 La dzz 36 -0.896162 1 La dzz
34 -0.813051 1 La dyy 31 -0.780558 1 La dxx
Vector 35 Occ=0.000000D+00 E= 4.778755D-01
MO Center= -2.1D-01, 1.6D-09, -6.9D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 33.379312 1 La s 4 -15.147566 1 La s
25 -8.909416 1 La dxx 28 -8.302542 1 La dyy
30 -8.314473 1 La dzz 34 -6.250573 1 La dyy
36 -6.241352 1 La dzz 31 -5.983853 1 La dxx
6 5.104827 1 La s 3 2.414822 1 La s
Vector 36 Occ=0.000000D+00 E= 4.886712D-01
MO Center= -2.9D-02, -9.2D-10, 3.6D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.241309 1 La fyyz 45 -0.892143 1 La fyzz
46 -0.696925 1 La fzzz 43 0.276292 1 La fyyy
15 -0.086237 1 La pz 12 0.034508 1 La pz
14 0.033751 1 La py
Vector 37 Occ=0.000000D+00 E= 4.886868D-01
MO Center= -2.9D-02, -1.0D-09, 4.1D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.191570 1 La fyzz 44 0.871195 1 La fyyz
43 -0.746833 1 La fyyy 46 -0.297339 1 La fzzz
14 0.028424 1 La py
Vector 38 Occ=0.000000D+00 E= 5.324782D-01
MO Center= 4.5D-02, -6.4D-10, 2.7D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.235099 1 La fxxy 39 -0.877116 1 La fxxz
43 -0.636177 1 La fyyy 45 -0.619478 1 La fyzz
32 0.609826 1 La dxy 26 -0.335635 1 La dxy
14 0.286864 1 La py 20 0.252785 1 La dxy
46 0.252642 1 La fzzz 33 -0.239111 1 La dxz
Vector 39 Occ=0.000000D+00 E= 5.436637D-01
MO Center= 3.7D-02, 8.8D-10, -3.4D-10, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.214833 1 La fxxz 38 0.868963 1 La fxxy
46 -0.670123 1 La fzzz 44 -0.651211 1 La fyyz
33 0.611048 1 La dxz 27 -0.372903 1 La dxz
15 0.370771 1 La pz 21 0.316897 1 La dxz
43 -0.261331 1 La fyyy 45 -0.260444 1 La fyzz
Vector 40 Occ=0.000000D+00 E= 6.383677D-01
MO Center= -1.7D-01, -4.8D-09, 1.8D-09, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.833189 1 La s 25 1.865034 1 La dxx
31 -1.498987 1 La dxx 28 -1.451614 1 La dyy
30 -1.438245 1 La dzz 19 -1.170235 1 La dxx
13 0.974537 1 La px 57 0.868813 2 N px
60 -0.612293 2 N s 70 -0.609654 2 N dxx
Vector 41 Occ=0.000000D+00 E= 6.560942D-01
MO Center= -4.2D-02, -3.2D-09, 2.1D-09, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 3.054535 1 La dyz 23 -2.248376 1 La dyz
35 -1.344520 1 La dyz 41 -0.238672 1 La fxyz
56 -0.120803 2 N s 74 0.086054 2 N dyz
60 0.076217 2 N s 52 0.042614 2 N s
30 -0.029021 1 La dzz
Vector 42 Occ=0.000000D+00 E= 6.580490D-01
MO Center= -4.2D-02, -4.9D-09, 5.8D-10, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.538835 1 La dyy 30 -1.515570 1 La dzz
22 -1.124569 1 La dyy 24 1.122035 1 La dzz
36 0.678279 1 La dzz 34 -0.663585 1 La dyy
56 0.136141 2 N s 40 -0.124643 1 La fxyy
42 0.121686 1 La fxzz 60 -0.084712 2 N s
Vector 43 Occ=0.000000D+00 E= 6.632736D-01
MO Center= 9.4D-02, -6.6D-09, 3.3D-09, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.836639 1 La dxy 20 -2.030556 1 La dxy
32 -1.284150 1 La dxy 27 -1.135475 1 La dxz
21 0.812607 1 La dxz 33 0.514206 1 La dxz
38 0.259110 1 La fxxy 54 -0.248499 2 N py
14 0.222083 1 La py 43 -0.197274 1 La fyyy
Vector 44 Occ=0.000000D+00 E= 6.702860D-01
MO Center= 5.9D-02, -1.7D-09, 4.4D-10, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.897876 1 La dxz 21 -2.047322 1 La dxz
33 -1.325202 1 La dxz 26 1.158745 1 La dxy
20 -0.818864 1 La dxy 32 -0.529697 1 La dxy
39 0.337762 1 La fxxz 15 0.285237 1 La pz
46 -0.238525 1 La fzzz 44 -0.236699 1 La fyyz
Vector 45 Occ=0.000000D+00 E= 7.033377D-01
MO Center= 1.6D+00, -3.1D-08, 1.2D-08, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 8.207431 2 N s 60 -7.763897 2 N s
13 4.009918 1 La px 52 -3.198138 2 N s
16 2.326388 1 La px 31 2.269103 1 La dxx
4 2.191465 1 La s 40 -1.801764 1 La fxyy
42 -1.791868 1 La fxzz 10 -1.689621 1 La px
Vector 46 Occ=0.000000D+00 E= 8.037951D-01
MO Center= 1.7D+00, 3.0D-07, -1.2D-07, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 10.190325 2 N s 13 -6.865063 1 La px
57 -4.095695 2 N px 25 -3.109622 1 La dxx
52 -2.716741 2 N s 60 -2.612717 2 N s
42 2.328409 1 La fxzz 40 2.267407 1 La fxyy
10 2.132709 1 La px 4 -1.574810 1 La s
Vector 47 Occ=0.000000D+00 E= 8.112623D-01
MO Center= 2.0D+00, -2.9D-07, 1.1D-07, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.869154 2 N py 26 -1.464347 1 La dxy
62 -1.432818 2 N py 32 1.218384 1 La dxy
54 -0.777567 2 N py 59 -0.733821 2 N pz
38 -0.663159 1 La fxxy 20 0.591347 1 La dxy
27 0.574606 1 La dxz 63 0.562457 2 N pz
Vector 48 Occ=0.000000D+00 E= 8.355357D-01
MO Center= 2.1D+00, -7.5D-09, 2.7D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.860716 2 N pz 63 -1.406667 2 N pz
27 -1.338092 1 La dxz 33 1.150802 1 La dxz
55 -0.800224 2 N pz 58 0.730517 2 N py
39 -0.662496 1 La fxxz 62 -0.552313 2 N py
18 0.532005 1 La pz 26 -0.525514 1 La dxy
Vector 49 Occ=0.000000D+00 E= 8.840741D-01
MO Center= 6.7D-01, 1.5D-08, -5.8D-09, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 13.592238 1 La px 56 -7.329411 2 N s
40 -6.374517 1 La fxyy 42 -6.378320 1 La fxzz
25 5.191711 1 La dxx 10 -4.994395 1 La px
5 -3.620848 1 La s 37 -2.506837 1 La fxxx
4 1.934775 1 La s 57 1.765630 2 N px
Vector 50 Occ=0.000000D+00 E= 1.006135D+00
MO Center= -4.2D-03, 4.2D-09, -1.7D-09, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.268109 1 La py 43 -5.889775 1 La fyyy
45 -5.893538 1 La fyzz 38 -5.489833 1 La fxxy
15 -4.959826 1 La pz 11 -4.325232 1 La py
44 2.375736 1 La fyyz 46 2.383500 1 La fzzz
39 2.220001 1 La fxxz 12 1.748560 1 La pz
Vector 51 Occ=0.000000D+00 E= 1.009927D+00
MO Center= -8.1D-03, 3.6D-09, -1.4D-09, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 12.246731 1 La pz 44 -5.877866 1 La fyyz
46 -5.881449 1 La fzzz 39 -5.512987 1 La fxxz
14 4.952214 1 La py 12 -4.314519 1 La pz
43 -2.375931 1 La fyyy 45 -2.383792 1 La fyzz
38 -2.228751 1 La fxxy 11 -1.744734 1 La py
Vector 52 Occ=0.000000D+00 E= 1.035562D+00
MO Center= 1.9D+00, 1.0D-08, -3.9D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.343429 2 N dyz 41 -0.950012 1 La fxyz
75 -0.570761 2 N dzz 73 0.559509 2 N dyy
42 0.416756 1 La fxzz 40 -0.383655 1 La fxyy
29 -0.340551 1 La dyz 23 0.155437 1 La dyz
28 -0.149271 1 La dyy 30 0.138750 1 La dzz
Vector 53 Occ=0.000000D+00 E= 1.036215D+00
MO Center= 1.9D+00, 9.5D-09, -3.7D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.128369 2 N dyz 13 -0.892298 1 La px
40 0.822087 1 La fxyy 41 -0.796556 1 La fxyz
73 -0.786991 2 N dyy 56 0.684386 2 N s
75 0.554338 2 N dzz 5 0.439588 1 La s
25 -0.324588 1 La dxx 30 -0.295722 1 La dzz
Vector 54 Occ=0.000000D+00 E= 1.184044D+00
MO Center= 1.9D-01, 4.1D-11, -1.1D-11, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 20.991356 1 La px 42 -8.891021 1 La fxzz
37 -8.846399 1 La fxxx 40 -8.857490 1 La fxyy
10 -7.544160 1 La px 60 -5.022613 2 N s
5 3.749934 1 La s 61 1.532744 2 N px
16 0.973668 1 La px 31 0.905642 1 La dxx
Vector 55 Occ=0.000000D+00 E= 1.236228D+00
MO Center= -1.2D-01, -2.9D-09, 1.1D-09, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 24.688892 1 La s 25 -7.668342 1 La dxx
28 -7.309136 1 La dyy 30 -7.305374 1 La dzz
3 -6.694720 1 La s 34 -3.805159 1 La dyy
36 -3.805690 1 La dzz 31 -3.737213 1 La dxx
6 2.649887 1 La s 56 1.390213 2 N s
Vector 56 Occ=0.000000D+00 E= 1.306272D+00
MO Center= 1.6D+00, -7.4D-10, 2.8D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.330147 1 La fxxy 71 1.989801 2 N dxy
26 1.221010 1 La dxy 39 -0.911386 1 La fxxz
58 -0.892077 2 N py 72 -0.778390 2 N dxz
14 -0.651287 1 La py 27 -0.477478 1 La dxz
59 0.348882 2 N pz 32 -0.332757 1 La dxy
Vector 57 Occ=0.000000D+00 E= 1.332954D+00
MO Center= 1.6D+00, -5.0D-09, 1.9D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.258011 1 La fxxz 72 1.995498 2 N dxz
27 1.200949 1 La dxz 59 -0.890078 2 N pz
38 0.883381 1 La fxxy 71 0.780570 2 N dxy
15 -0.556720 1 La pz 26 0.469926 1 La dxy
58 -0.348249 2 N py 33 -0.327296 1 La dxz
Vector 58 Occ=0.000000D+00 E= 1.783094D+00
MO Center= 1.5D+00, -2.7D-09, 1.1D-09, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 9.500239 2 N s 4 -7.160166 1 La s
3 4.706736 1 La s 57 -4.274056 2 N px
13 -2.546022 1 La px 52 -2.517037 2 N s
37 -2.239583 1 La fxxx 25 -2.100755 1 La dxx
75 -1.966409 2 N dzz 73 -1.946298 2 N dyy
Vector 59 Occ=0.000000D+00 E= 2.099043D+00
MO Center= 2.0D+00, -1.3D-09, 5.0D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 11.206071 2 N s 60 -4.583460 2 N s
73 -3.248717 2 N dyy 75 -3.256873 2 N dzz
70 -3.106250 2 N dxx 52 -2.465428 2 N s
16 1.215477 1 La px 31 0.946876 1 La dxx
5 0.919158 1 La s 4 0.862797 1 La s
Vector 60 Occ=0.000000D+00 E= 3.730243D+00
MO Center= 2.0D+00, 2.3D-09, -8.8D-10, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.505280 2 N py 50 -1.210829 2 N py
58 -1.009726 2 N py 55 -0.586916 2 N pz
62 0.550495 2 N py 51 0.472121 2 N pz
59 0.393681 2 N pz 14 0.357036 1 La py
32 -0.338051 1 La dxy 26 0.327216 1 La dxy
Vector 61 Occ=0.000000D+00 E= 3.773373D+00
MO Center= 2.0D+00, 5.2D-11, -1.9D-11, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.503116 2 N pz 51 -1.211296 2 N pz
59 -1.002632 2 N pz 54 0.586094 2 N py
63 0.546105 2 N pz 50 -0.472296 2 N py
58 -0.390962 2 N py 15 0.354488 1 La pz
33 -0.335088 1 La dxz 27 0.323661 1 La dxz
Vector 62 Occ=0.000000D+00 E= 3.874091D+00
MO Center= 1.9D+00, -1.4D-09, 5.2D-10, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.644911 1 La px 53 -1.719537 2 N px
4 1.614494 1 La s 37 -1.327967 1 La fxxx
49 1.312787 2 N px 57 1.018580 2 N px
10 -0.848324 1 La px 40 -0.796489 1 La fxyy
42 -0.796935 1 La fxzz 60 -0.703889 2 N s
Vector 63 Occ=0.000000D+00 E= 4.532936D+00
MO Center= -1.4D-02, -2.4D-11, 1.1D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 38.831647 1 La s 3 -21.427867 1 La s
5 12.683456 1 La s 22 -10.553896 1 La dyy
24 -10.554828 1 La dzz 19 -10.405239 1 La dxx
2 -4.929523 1 La s 28 -4.503344 1 La dyy
30 -4.501656 1 La dzz 25 -4.144734 1 La dxx
Vector 64 Occ=0.000000D+00 E= 4.669377D+00
MO Center= 2.0D+00, 1.9D-09, -7.3D-10, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.311267 2 N dyz 67 -0.757459 2 N dyy
69 0.688742 2 N dzz 74 -0.630898 2 N dyz
4 -0.462675 1 La s 73 0.389533 2 N dyy
75 -0.306281 2 N dzz 3 0.273887 1 La s
5 -0.272707 1 La s 41 0.183671 1 La fxyz
Vector 65 Occ=0.000000D+00 E= 4.670280D+00
MO Center= 2.0D+00, 1.8D-09, -7.1D-10, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.448292 2 N dyz 74 -0.696734 2 N dyz
67 0.656390 2 N dyy 69 -0.656821 2 N dzz
73 -0.315583 2 N dyy 75 0.316162 2 N dzz
41 0.202877 1 La fxyz 42 -0.092251 1 La fxzz
40 0.091726 1 La fxyy 29 0.067507 1 La dyz
Vector 66 Occ=0.000000D+00 E= 4.820910D+00
MO Center= 2.0D+00, 3.6D-11, -1.5D-11, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.862754 2 N dxy 71 -1.175693 2 N dxy
66 -0.725688 2 N dxz 38 -0.469665 1 La fxxy
72 0.458012 2 N dxz 26 -0.431004 1 La dxy
14 -0.319448 1 La py 58 0.298133 2 N py
39 0.182967 1 La fxxz 27 0.167900 1 La dxz
Vector 67 Occ=0.000000D+00 E= 4.863005D+00
MO Center= 2.0D+00, -1.5D-09, 5.6D-10, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.862839 2 N dxz 72 -1.171424 2 N dxz
65 0.725721 2 N dxy 39 -0.466714 1 La fxxz
71 -0.456372 2 N dxy 27 -0.428237 1 La dxz
15 -0.317364 1 La pz 59 0.297006 2 N pz
38 -0.181826 1 La fxxy 26 -0.166841 1 La dxy
Vector 68 Occ=0.000000D+00 E= 5.125667D+00
MO Center= 2.0D+00, -1.1D-09, 4.4D-10, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 4.316706 2 N s 13 -2.315312 1 La px
5 2.000352 1 La s 57 -1.926574 2 N px
25 -1.876083 1 La dxx 64 -1.202763 2 N dxx
75 -1.153770 2 N dzz 52 -1.142549 2 N s
73 -1.118995 2 N dyy 19 -0.818694 1 La dxx
Vector 69 Occ=0.000000D+00 E= 1.257941D+01
MO Center= 2.0D+00, -2.7D-11, -1.6D-11, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 7.028584 2 N s 56 5.762707 2 N s
64 -3.202248 2 N dxx 67 -3.198614 2 N dyy
69 -3.200392 2 N dzz 70 -2.431696 2 N dxx
73 -2.439310 2 N dyy 75 -2.438445 2 N dzz
60 -1.988514 2 N s 48 -1.848689 2 N s
Vector 70 Occ=0.000000D+00 E= 1.347463D+01
MO Center= -2.9D-02, 4.5D-11, -1.8D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.560983 1 La py 38 -2.857925 1 La fxxy
43 -2.854343 1 La fyyy 45 -2.854318 1 La fyzz
8 -2.612391 1 La py 15 -1.783978 1 La pz
11 1.697106 1 La py 39 1.117845 1 La fxxz
44 1.116458 1 La fyyz 46 1.116437 1 La fzzz
Vector 71 Occ=0.000000D+00 E= 1.347728D+01
MO Center= -2.9D-02, 6.8D-12, 1.7D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 4.560013 1 La pz 39 -2.857389 1 La fxxz
44 -2.853856 1 La fyyz 46 -2.853856 1 La fzzz
9 -2.612437 1 La pz 14 1.783600 1 La py
12 1.697415 1 La pz 38 -1.117638 1 La fxxy
43 -1.116263 1 La fyyy 45 -1.116234 1 La fyzz
Vector 72 Occ=0.000000D+00 E= 1.361849D+01
MO Center= -2.2D-02, -3.3D-11, 1.9D-11, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 6.795264 1 La px 40 -3.772834 1 La fxyy
42 -3.772802 1 La fxzz 37 -3.656490 1 La fxxx
7 -2.809337 1 La px 10 1.150971 1 La px
5 1.135893 1 La s 60 -1.004072 2 N s
61 0.355408 2 N px 52 -0.303359 2 N s
Vector 73 Occ=0.000000D+00 E= 1.749917D+01
MO Center= -3.0D-02, -9.7D-12, 4.8D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 32.689667 1 La s 3 -14.554962 1 La s
2 -11.001004 1 La s 19 -9.110922 1 La dxx
22 -9.142496 1 La dyy 24 -9.142528 1 La dzz
1 6.827903 1 La s 5 6.254105 1 La s
28 -2.324014 1 La dyy 30 -2.323981 1 La dzz
Vector 74 Occ=0.000000D+00 E= 3.565354D+01
MO Center= -2.9D-02, -5.5D-14, 2.4D-14, r^2= 8.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 15.036532 1 La s 2 -6.705370 1 La s
3 -6.380104 1 La s 1 5.620034 1 La s
19 -4.217050 1 La dxx 22 -4.228885 1 La dyy
24 -4.228889 1 La dzz 5 2.581639 1 La s
28 -0.972154 1 La dyy 30 -0.972149 1 La dzz
Vector 75 Occ=0.000000D+00 E= 4.907581D+01
MO Center= 2.0D+00, 1.2D-12, 1.8D-13, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.278930 2 N s 52 5.218832 2 N s
48 -4.330939 2 N s 47 2.611487 2 N s
70 -2.482690 2 N dxx 64 -2.464545 2 N dxx
67 -2.468214 2 N dyy 69 -2.468173 2 N dzz
73 -2.470174 2 N dyy 75 -2.470147 2 N dzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.392935D+01
MO Center= 2.0D+00, -4.9D-12, 1.9D-12, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.559781 2 N s 48 0.456910 2 N s
56 0.043001 2 N s 52 0.025234 2 N s
Vector 2 Occ=1.000000D+00 E=-1.422899D+00
MO Center= -1.3D-02, 1.1D-09, -4.2D-10, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.052102 1 La s 3 -0.998162 1 La s
1 -0.483132 1 La s 4 -0.324730 1 La s
Vector 3 Occ=1.000000D+00 E=-8.149862D-01
MO Center= 2.4D-01, -1.1D-09, 4.2D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.482186 1 La px 7 0.313794 1 La px
52 0.176468 2 N s 56 0.090784 2 N s
13 0.075654 1 La px 48 -0.061863 2 N s
53 -0.059151 2 N px 3 -0.056290 1 La s
2 0.055463 1 La s 47 -0.041376 2 N s
Vector 4 Occ=1.000000D+00 E=-7.938629D-01
MO Center= -2.4D-02, 1.3D-09, -5.0D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.481708 1 La py 8 0.326148 1 La py
12 -0.190215 1 La pz 14 0.156536 1 La py
9 -0.128804 1 La pz 15 -0.061880 1 La pz
Vector 5 Occ=1.000000D+00 E=-7.901893D-01
MO Center= -2.4D-02, 3.3D-10, -1.3D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.479616 1 La pz 9 0.325589 1 La pz
11 0.189460 1 La py 15 0.160001 1 La pz
8 0.128599 1 La py 14 0.063134 1 La py
Vector 6 Occ=1.000000D+00 E=-5.164935D-01
MO Center= 1.6D+00, 8.7D-10, -3.5D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.539500 2 N s 56 0.353702 2 N s
10 -0.230113 1 La px 3 -0.185879 1 La s
48 -0.179858 2 N s 7 -0.151920 1 La px
2 0.147907 1 La s 13 -0.125326 1 La px
47 -0.119036 2 N s 60 0.105795 2 N s
Vector 7 Occ=1.000000D+00 E=-1.846431D-01
MO Center= 1.6D+00, 6.7D-10, -7.2D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.383182 1 La dxz 59 0.322293 2 N pz
55 0.315228 2 N pz 27 0.229077 1 La dxz
51 0.217927 2 N pz 20 0.149019 1 La dxy
63 0.130462 2 N pz 39 0.124974 1 La fxxz
58 0.125428 2 N py 54 0.122709 2 N py
Vector 8 Occ=1.000000D+00 E=-1.712689D-01
MO Center= 1.6D+00, 8.0D-08, -3.1D-08, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.356021 2 N px 57 0.319433 2 N px
19 -0.315121 1 La dxx 13 0.249860 1 La px
49 0.246435 2 N px 3 0.175075 1 La s
22 0.163210 1 La dyy 25 -0.162110 1 La dxx
24 0.155179 1 La dzz 61 0.143265 2 N px
Vector 9 Occ=0.000000D+00 E=-1.632874D-01
MO Center= 1.5D+00, -8.0D-08, 3.1D-08, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.431963 1 La dxy 58 0.309401 2 N py
54 0.299625 2 N py 26 0.257830 1 La dxy
50 0.205418 2 N py 21 -0.167946 1 La dxz
62 0.136427 2 N py 38 0.130907 1 La fxxy
59 -0.120303 2 N pz 55 -0.116477 2 N pz
Vector 10 Occ=0.000000D+00 E=-5.057121D-02
MO Center= -5.7D-02, 3.8D-08, -9.0D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.747520 1 La s 23 0.484078 1 La dyz
3 -0.479269 1 La s 5 0.414303 1 La s
29 0.329337 1 La dyz 2 0.326809 1 La s
35 0.206290 1 La dyz 24 0.163687 1 La dzz
1 -0.142339 1 La s 4 -0.142942 1 La s
Vector 11 Occ=0.000000D+00 E=-4.926585D-02
MO Center= -3.6D-02, 1.8D-08, -2.3D-08, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.836114 1 La dyz 29 0.579078 1 La dyz
6 -0.356597 1 La s 35 0.315057 1 La dyz
3 0.236852 1 La s 24 -0.192529 1 La dzz
5 -0.186617 1 La s 2 -0.161810 1 La s
22 0.149579 1 La dyy 30 -0.137964 1 La dzz
Vector 12 Occ=0.000000D+00 E=-4.772077D-02
MO Center= -4.0D-02, 3.9D-08, -5.0D-09, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.469559 1 La dyy 24 -0.426853 1 La dzz
6 0.340523 1 La s 28 0.332839 1 La dyy
30 -0.281756 1 La dzz 3 -0.231704 1 La s
36 -0.202142 1 La dzz 23 -0.189129 1 La dyz
5 0.168379 1 La s 2 0.158549 1 La s
Vector 13 Occ=0.000000D+00 E= 1.455795D-03
MO Center= -3.1D-01, 1.7D-08, -6.6D-09, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.695770 1 La dxz 27 0.565682 1 La dxz
33 0.431410 1 La dxz 18 -0.411824 1 La pz
15 0.378437 1 La pz 63 -0.278422 2 N pz
20 0.265070 1 La dxy 39 -0.242863 1 La fxxz
26 0.215382 1 La dxy 32 0.164552 1 La dxy
Vector 14 Occ=0.000000D+00 E= 6.348580D-03
MO Center= -2.8D-01, 8.8D-08, -3.4D-08, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.668379 1 La dxy 26 0.533125 1 La dxy
17 -0.443717 1 La py 32 0.419007 1 La dxy
14 0.378745 1 La py 62 -0.277628 2 N py
21 -0.253850 1 La dxz 38 -0.250572 1 La fxxy
27 -0.202634 1 La dxz 18 0.169519 1 La pz
Vector 15 Occ=0.000000D+00 E= 1.973350D-02
MO Center= 2.2D+00, 3.3D-08, -1.3D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.417967 1 La s 6 3.702401 1 La s
4 -2.218091 1 La s 60 -1.869379 2 N s
34 -1.723173 1 La dyy 36 -1.712113 1 La dzz
16 1.207701 1 La px 30 -1.175737 1 La dzz
28 -1.161382 1 La dyy 25 -1.019716 1 La dxx
Vector 16 Occ=0.000000D+00 E= 2.161739D-02
MO Center= -1.3D+00, 4.7D-08, -1.9D-08, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.553896 1 La px 60 -1.418048 2 N s
6 -1.132748 1 La s 31 0.655358 1 La dxx
4 0.548155 1 La s 36 0.537796 1 La dzz
34 0.522545 1 La dyy 56 0.452903 2 N s
28 0.352794 1 La dyy 30 0.341998 1 La dzz
Vector 17 Occ=0.000000D+00 E= 3.898489D-02
MO Center= 6.3D-01, 7.1D-09, -1.2D-09, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.030590 1 La pz 33 0.682894 1 La dxz
15 -0.497868 1 La pz 21 0.437104 1 La dxz
17 0.392542 1 La py 63 -0.316055 2 N pz
27 0.282268 1 La dxz 32 0.259274 1 La dxy
59 -0.233471 2 N pz 44 0.230598 1 La fyyz
Vector 18 Occ=0.000000D+00 E= 4.786934D-02
MO Center= 5.8D-01, -6.2D-08, 2.3D-08, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.058203 1 La py 32 0.684057 1 La dxy
20 0.466737 1 La dxy 14 -0.451295 1 La py
62 -0.414333 2 N py 18 -0.402684 1 La pz
26 0.321054 1 La dxy 33 -0.260862 1 La dxz
58 -0.231722 2 N py 45 0.220780 1 La fyzz
Vector 19 Occ=0.000000D+00 E= 6.904769D-02
MO Center= -5.1D-01, 2.1D-08, -8.5D-09, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.727429 1 La s 31 -3.103454 1 La dxx
4 -2.597935 1 La s 60 2.536323 2 N s
34 -1.863481 1 La dyy 36 -1.863735 1 La dzz
5 1.633454 1 La s 13 -1.498565 1 La px
25 -1.421420 1 La dxx 28 -1.351804 1 La dyy
Vector 20 Occ=0.000000D+00 E= 1.212386D-01
MO Center= 9.6D-01, -6.4D-09, 3.8D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.949418 2 N pz 33 0.922585 1 La dxz
27 -0.699185 1 La dxz 15 -0.597716 1 La pz
18 -0.524807 1 La pz 62 0.357831 2 N py
32 0.347547 1 La dxy 21 -0.277660 1 La dxz
59 -0.277756 2 N pz 12 0.274954 1 La pz
Vector 21 Occ=0.000000D+00 E= 1.303828D-01
MO Center= 9.1D-01, -9.1D-08, 3.5D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.087495 1 La dxy 62 0.833590 2 N py
26 -0.708800 1 La dxy 14 -0.582093 1 La py
17 -0.416623 1 La py 33 -0.409811 1 La dxz
63 -0.314193 2 N pz 58 -0.277789 2 N py
20 -0.267691 1 La dxy 27 0.266857 1 La dxz
Vector 22 Occ=0.000000D+00 E= 1.389543D-01
MO Center= 1.8D+00, 1.5D-08, -6.2D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.009308 1 La s 4 -3.514593 1 La s
31 -3.256060 1 La dxx 6 2.174373 1 La s
36 -2.115417 1 La dzz 13 1.972674 1 La px
34 -1.819945 1 La dyy 25 -1.678022 1 La dxx
61 1.681477 2 N px 28 -1.645335 1 La dyy
Vector 23 Occ=0.000000D+00 E= 1.493210D-01
MO Center= -2.2D-02, -9.0D-09, 9.5D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.895083 1 La dyz 29 -0.892598 1 La dyz
36 -0.556197 1 La dzz 23 -0.407371 1 La dyz
34 0.404510 1 La dyy 5 0.336797 1 La s
28 -0.296702 1 La dyy 31 -0.174390 1 La dxx
30 0.156937 1 La dzz 4 -0.151228 1 La s
Vector 24 Occ=0.000000D+00 E= 1.510584D-01
MO Center= 4.1D-02, -4.1D-08, 9.6D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.151090 1 La dyy 5 -0.982882 1 La s
35 -0.923928 1 La dyz 36 -0.725193 1 La dzz
30 0.648804 1 La dzz 31 0.556432 1 La dxx
60 -0.452737 2 N s 4 0.445637 1 La s
29 0.433516 1 La dyz 16 0.361545 1 La px
Vector 25 Occ=0.000000D+00 E= 1.765908D-01
MO Center= -3.2D-01, 1.6D-07, -6.4D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 3.522599 2 N s 4 -2.791156 1 La s
5 2.605206 1 La s 6 2.156001 1 La s
34 -2.076154 1 La dyy 36 -2.061360 1 La dzz
25 -1.958929 1 La dxx 56 -1.539336 2 N s
61 -1.413759 2 N px 16 -1.066097 1 La px
Vector 26 Occ=0.000000D+00 E= 1.829178D-01
MO Center= 6.2D-01, 1.5D-07, -5.9D-08, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 15.129181 1 La s 60 -6.546772 2 N s
4 -5.855517 1 La s 6 4.826478 1 La s
34 -3.890419 1 La dyy 36 -3.826238 1 La dzz
25 -3.058350 1 La dxx 16 2.882760 1 La px
30 -2.839039 1 La dzz 28 -2.811449 1 La dyy
Vector 27 Occ=0.000000D+00 E= 1.881707D-01
MO Center= 5.6D-01, -1.2D-09, 5.8D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 3.054827 1 La dxz 63 -2.318435 2 N pz
18 1.204615 1 La pz 32 1.162062 1 La dxy
62 -0.882267 2 N py 27 -0.724021 1 La dxz
15 0.540008 1 La pz 59 0.497125 2 N pz
17 0.458532 1 La py 21 -0.342567 1 La dxz
Vector 28 Occ=0.000000D+00 E= 1.952614D-01
MO Center= 6.9D-01, -3.6D-07, 1.4D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 3.005675 1 La dxy 62 -2.356877 2 N py
17 1.204563 1 La py 33 -1.143625 1 La dxz
63 0.896475 2 N pz 26 -0.695012 1 La dxy
14 0.647842 1 La py 58 0.528797 2 N py
18 -0.458043 1 La pz 20 -0.342212 1 La dxy
Vector 29 Occ=0.000000D+00 E= 2.401866D-01
MO Center= -3.4D-01, 1.5D-08, -6.0D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.199321 1 La s 60 6.357395 2 N s
31 -5.417782 1 La dxx 4 -5.317349 1 La s
6 3.712347 1 La s 28 -2.980678 1 La dyy
30 -2.980596 1 La dzz 34 -2.833726 1 La dyy
36 -2.830246 1 La dzz 56 -2.773575 2 N s
Vector 30 Occ=0.000000D+00 E= 2.788746D-01
MO Center= -8.8D-02, -1.8D-09, 2.3D-09, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.149280 1 La pz 12 -3.158052 1 La pz
14 2.512572 1 La py 39 -2.432966 1 La fxxz
44 -2.323651 1 La fyyz 46 -2.334681 1 La fzzz
11 -1.109801 1 La py 38 -0.854278 1 La fxxy
18 -0.843809 1 La pz 43 -0.820889 1 La fyyy
Vector 31 Occ=0.000000D+00 E= 2.808136D-01
MO Center= -8.4D-02, -4.9D-08, 1.8D-08, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.101001 1 La py 11 -3.139374 1 La py
15 -2.492352 1 La pz 38 -2.436332 1 La fxxy
43 -2.306704 1 La fyyy 45 -2.294695 1 La fyzz
12 1.101956 1 La pz 17 -0.859410 1 La py
39 0.855916 1 La fxxz 46 0.809333 1 La fzzz
Vector 32 Occ=0.000000D+00 E= 4.352128D-01
MO Center= 5.5D-01, -2.2D-09, 8.8D-10, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 13.732536 1 La px 60 -6.446531 2 N s
5 6.345639 1 La s 10 -5.452529 1 La px
37 -4.605098 1 La fxxx 40 -3.852924 1 La fxyy
42 -3.739694 1 La fxzz 61 2.435460 2 N px
16 1.366743 1 La px 4 -0.889414 1 La s
Vector 33 Occ=0.000000D+00 E= 4.791954D-01
MO Center= 5.6D-03, -5.3D-10, -2.3D-10, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 15.996823 1 La s 4 -7.317462 1 La s
25 -4.332779 1 La dxx 28 -4.015446 1 La dyy
30 -4.021658 1 La dzz 41 3.264169 1 La fxyz
34 -3.021566 1 La dyy 36 -3.018323 1 La dzz
31 -2.921408 1 La dxx 6 2.483199 1 La s
Vector 34 Occ=0.000000D+00 E= 4.795759D-01
MO Center= -1.1D-01, 3.4D-09, -9.0D-10, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 28.011378 1 La s 4 -12.759006 1 La s
25 -7.541930 1 La dxx 28 -7.028102 1 La dyy
30 -6.985211 1 La dzz 36 -5.288863 1 La dzz
34 -5.253354 1 La dyy 31 -5.070519 1 La dxx
6 4.318423 1 La s 3 2.021735 1 La s
Vector 35 Occ=0.000000D+00 E= 4.806341D-01
MO Center= 3.2D-02, -5.8D-10, 2.7D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.264595 1 La s 4 -4.162332 1 La s
25 -2.445912 1 La dxx 30 -2.324690 1 La dzz
28 -2.245523 1 La dyy 42 -1.864696 1 La fxzz
34 -1.754690 1 La dyy 36 -1.695668 1 La dzz
31 -1.629029 1 La dxx 40 1.597711 1 La fxyy
Vector 36 Occ=0.000000D+00 E= 4.892398D-01
MO Center= -2.8D-02, -7.4D-10, 3.9D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.350698 1 La fyyz 46 -0.728589 1 La fzzz
45 -0.554137 1 La fyzz 43 0.157324 1 La fyyy
15 -0.061756 1 La pz 39 -0.055301 1 La fxxz
14 0.030095 1 La py 38 0.026076 1 La fxxy
12 0.025242 1 La pz
Vector 37 Occ=0.000000D+00 E= 4.893048D-01
MO Center= -2.8D-02, -1.1D-09, 3.1D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.294151 1 La fyzz 43 -0.785943 1 La fyyy
44 0.520998 1 La fyyz 46 -0.191005 1 La fzzz
38 0.047807 1 La fxxy 39 0.029308 1 La fxxz
Vector 38 Occ=0.000000D+00 E= 5.451514D-01
MO Center= 3.3D-02, 1.4D-10, -1.1D-11, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.207696 1 La fxxz 38 0.848225 1 La fxxy
46 -0.694878 1 La fzzz 44 -0.638098 1 La fyyz
33 0.617844 1 La dxz 15 0.409352 1 La pz
27 -0.397869 1 La dxz 21 0.348062 1 La dxz
45 -0.318913 1 La fyzz 43 -0.242461 1 La fyyy
Vector 39 Occ=0.000000D+00 E= 5.492277D-01
MO Center= 2.5D-02, -5.9D-09, 2.3D-09, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.152391 1 La fxxy 39 -0.826252 1 La fxxz
45 -0.749989 1 La fyzz 43 -0.724688 1 La fyyy
32 0.637634 1 La dxy 14 0.541810 1 La py
26 -0.446571 1 La dxy 20 0.396625 1 La dxy
46 0.302064 1 La fzzz 33 -0.244839 1 La dxz
Vector 40 Occ=0.000000D+00 E= 6.416996D-01
MO Center= -2.4D-01, 6.5D-09, -2.6D-09, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 3.020880 1 La s 25 1.855327 1 La dxx
28 -1.649629 1 La dyy 31 -1.657466 1 La dxx
30 -1.462731 1 La dzz 19 -1.184608 1 La dxx
13 0.958025 1 La px 57 0.917457 2 N px
4 -0.632045 1 La s 22 0.579004 1 La dyy
Vector 41 Occ=0.000000D+00 E= 6.576154D-01
MO Center= -4.0D-02, -3.2D-09, 1.2D-09, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 3.037974 1 La dyz 23 -2.235047 1 La dyz
35 -1.334657 1 La dyz 5 -0.308503 1 La s
28 0.290980 1 La dyy 41 -0.184875 1 La fxyz
22 -0.145336 1 La dyy 31 0.131511 1 La dxx
36 0.108031 1 La dzz 24 0.092472 1 La dzz
Vector 42 Occ=0.000000D+00 E= 6.596379D-01
MO Center= -4.1D-02, -3.4D-09, 1.4D-09, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.679169 1 La dzz 28 -1.358335 1 La dyy
24 -1.146615 1 La dzz 22 1.086354 1 La dyy
34 0.716297 1 La dyy 36 -0.615541 1 La dzz
5 -0.392210 1 La s 29 0.311843 1 La dyz
23 -0.229246 1 La dyz 31 0.162140 1 La dxx
Vector 43 Occ=0.000000D+00 E= 6.721204D-01
MO Center= 4.6D-02, -8.1D-11, -2.3D-11, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.948440 1 La dxz 21 -2.067268 1 La dxz
33 -1.354019 1 La dxz 26 1.108257 1 La dxy
20 -0.777351 1 La dxy 32 -0.508777 1 La dxy
39 0.382917 1 La fxxz 15 0.307281 1 La pz
46 -0.257090 1 La fzzz 44 -0.247465 1 La fyyz
Vector 44 Occ=0.000000D+00 E= 6.779618D-01
MO Center= 3.6D-02, -3.8D-09, 1.5D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.988204 1 La dxy 20 -2.065473 1 La dxy
32 -1.382909 1 La dxy 27 -1.124141 1 La dxz
21 0.776703 1 La dxz 33 0.520431 1 La dxz
38 0.448231 1 La fxxy 14 0.341648 1 La py
45 -0.279176 1 La fyzz 43 -0.276053 1 La fyyy
Vector 45 Occ=0.000000D+00 E= 7.173750D-01
MO Center= 1.8D+00, 2.5D-08, -9.8D-09, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 7.559869 2 N s 60 -7.526768 2 N s
13 4.477430 1 La px 52 -3.053474 2 N s
4 2.314604 1 La s 16 2.248840 1 La px
31 2.107107 1 La dxx 42 -1.941417 1 La fxzz
40 -1.925057 1 La fxyy 10 -1.829194 1 La px
Vector 46 Occ=0.000000D+00 E= 8.186601D-01
MO Center= 1.6D+00, -2.0D-08, 7.8D-09, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 11.079052 2 N s 13 -7.220520 1 La px
57 -4.118861 2 N px 25 -3.316607 1 La dxx
60 -3.102064 2 N s 52 -2.990666 2 N s
40 2.506702 1 La fxyy 42 2.470719 1 La fxzz
10 2.246080 1 La px 4 -1.601561 1 La s
Vector 47 Occ=0.000000D+00 E= 8.458118D-01
MO Center= 2.1D+00, 3.3D-09, -1.4D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.856440 2 N pz 63 -1.398153 2 N pz
27 -1.278574 1 La dxz 33 1.121990 1 La dxz
55 -0.811613 2 N pz 58 0.714346 2 N py
39 -0.666671 1 La fxxz 62 -0.538011 2 N py
18 0.525341 1 La pz 26 -0.492259 1 La dxy
Vector 48 Occ=0.000000D+00 E= 8.652605D-01
MO Center= 2.1D+00, 3.4D-08, -1.3D-08, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.835210 2 N py 62 -1.378075 2 N py
26 -1.173575 1 La dxy 32 1.070282 1 La dxy
54 -0.825000 2 N py 59 -0.706040 2 N pz
38 -0.687533 1 La fxxy 63 0.530170 2 N pz
17 0.509080 1 La py 27 0.451300 1 La dxz
Vector 49 Occ=0.000000D+00 E= 8.924131D-01
MO Center= 7.2D-01, -4.1D-08, 1.6D-08, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 13.559022 1 La px 56 -6.873567 2 N s
40 -6.364654 1 La fxyy 42 -6.376524 1 La fxzz
25 5.107777 1 La dxx 10 -4.998499 1 La px
5 -3.717360 1 La s 37 -2.591920 1 La fxxx
4 1.910185 1 La s 57 1.610837 2 N px
Vector 50 Occ=0.000000D+00 E= 1.009962D+00
MO Center= -8.9D-03, -1.1D-09, 5.8D-10, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 12.453840 1 La pz 44 -5.977275 1 La fyyz
46 -5.979387 1 La fzzz 39 -5.616343 1 La fxxz
12 -4.387196 1 La pz 14 4.400769 1 La py
43 -2.111863 1 La fyyy 45 -2.116159 1 La fyzz
38 -1.984126 1 La fxxy 11 -1.550221 1 La py
Vector 51 Occ=0.000000D+00 E= 1.011580D+00
MO Center= -7.0D-03, -5.7D-09, 2.1D-09, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.470050 1 La py 43 -5.979688 1 La fyyy
45 -5.982089 1 La fyzz 38 -5.636293 1 La fxxy
11 -4.395359 1 La py 15 -4.407301 1 La pz
44 2.110172 1 La fyyz 46 2.114491 1 La fzzz
39 1.992542 1 La fxxz 12 1.553522 1 La pz
Vector 52 Occ=0.000000D+00 E= 1.078263D+00
MO Center= 1.9D+00, -4.6D-09, 1.8D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.303598 2 N dyz 41 -0.874296 1 La fxyz
73 0.593302 2 N dyy 75 -0.594065 2 N dzz
40 -0.397693 1 La fxyy 42 0.399645 1 La fxzz
29 -0.303981 1 La dyz 30 0.139445 1 La dzz
28 -0.138746 1 La dyy 23 0.133464 1 La dyz
Vector 53 Occ=0.000000D+00 E= 1.085572D+00
MO Center= 1.9D+00, -1.2D-08, 4.7D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.187519 2 N dyz 41 -0.789061 1 La fxyz
75 0.712417 2 N dzz 42 -0.695987 1 La fxzz
13 0.657629 1 La px 73 -0.591148 2 N dyy
56 -0.385489 2 N s 29 -0.273127 1 La dyz
5 -0.253728 1 La s 28 0.229561 1 La dyy
Vector 54 Occ=0.000000D+00 E= 1.191946D+00
MO Center= 9.1D-02, -2.5D-09, 9.8D-10, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 20.861308 1 La px 37 -8.885604 1 La fxxx
40 -8.840481 1 La fxyy 42 -8.820431 1 La fxzz
10 -7.515382 1 La px 5 5.712437 1 La s
60 -5.050247 2 N s 61 1.554055 2 N px
16 0.978198 1 La px 4 -0.914749 1 La s
Vector 55 Occ=0.000000D+00 E= 1.239912D+00
MO Center= -1.6D-02, -2.2D-09, 8.3D-10, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 24.278207 1 La s 25 -7.642833 1 La dxx
28 -7.272763 1 La dyy 30 -7.272680 1 La dzz
3 -6.753540 1 La s 31 -3.793701 1 La dxx
34 -3.779275 1 La dyy 36 -3.781415 1 La dzz
6 2.654965 1 La s 19 -1.332718 1 La dxx
Vector 56 Occ=0.000000D+00 E= 1.340420D+00
MO Center= 1.6D+00, 1.0D-09, -3.9D-10, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.238854 1 La fxxz 72 2.002367 2 N dxz
27 1.199992 1 La dxz 59 -0.897312 2 N pz
38 0.856876 1 La fxxy 71 0.766259 2 N dxy
15 -0.521945 1 La pz 26 0.459308 1 La dxy
58 -0.343368 2 N py 33 -0.328300 1 La dxz
Vector 57 Occ=0.000000D+00 E= 1.349178D+00
MO Center= 1.6D+00, 4.9D-09, -1.9D-09, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.218413 1 La fxxy 71 2.002144 2 N dxy
26 1.201881 1 La dxy 58 -0.911311 2 N py
39 -0.848846 1 La fxxz 72 -0.766198 2 N dxz
14 -0.488357 1 La py 27 -0.459848 1 La dxz
59 0.348761 2 N pz 32 -0.332246 1 La dxy
Vector 58 Occ=0.000000D+00 E= 1.801846D+00
MO Center= 1.5D+00, -8.8D-10, 3.4D-10, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 9.420843 2 N s 4 -7.144357 1 La s
3 4.665671 1 La s 57 -4.263858 2 N px
13 -2.614389 1 La px 52 -2.516309 2 N s
37 -2.189789 1 La fxxx 25 -2.113549 1 La dxx
73 -1.945668 2 N dyy 75 -1.934146 2 N dzz
Vector 59 Occ=0.000000D+00 E= 2.133607D+00
MO Center= 2.0D+00, 6.4D-10, -2.5D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 11.139362 2 N s 60 -4.539504 2 N s
73 -3.240712 2 N dyy 75 -3.241147 2 N dzz
70 -3.085586 2 N dxx 52 -2.432259 2 N s
16 1.203138 1 La px 31 0.938393 1 La dxx
5 0.907909 1 La s 4 0.850629 1 La s
Vector 60 Occ=0.000000D+00 E= 3.790816D+00
MO Center= 2.0D+00, 1.3D-11, -4.4D-12, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.503032 2 N pz 51 -1.212516 2 N pz
59 -1.000283 2 N pz 54 0.582739 2 N py
63 0.544622 2 N pz 50 -0.470087 2 N py
58 -0.387833 2 N py 15 0.353173 1 La pz
33 -0.333950 1 La dxz 27 0.322090 1 La dxz
Vector 61 Occ=0.000000D+00 E= 3.816424D+00
MO Center= 2.0D+00, -2.4D-09, 9.2D-10, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.499804 2 N py 50 -1.213804 2 N py
58 -0.996008 2 N py 55 -0.581460 2 N pz
62 0.541833 2 N py 51 0.470596 2 N pz
59 0.386129 2 N pz 14 0.349801 1 La py
32 -0.331759 1 La dxy 26 0.319363 1 La dxy
Vector 62 Occ=0.000000D+00 E= 3.891543D+00
MO Center= 1.9D+00, 1.7D-09, -6.5D-10, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.635216 1 La px 53 -1.718035 2 N px
4 1.687901 1 La s 37 -1.324442 1 La fxxx
49 1.312767 2 N px 57 1.015253 2 N px
10 -0.844799 1 La px 40 -0.793864 1 La fxyy
42 -0.793234 1 La fxzz 60 -0.696174 2 N s
Vector 63 Occ=0.000000D+00 E= 4.534894D+00
MO Center= -1.4D-02, -1.3D-10, 5.3D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 38.828310 1 La s 3 -21.428990 1 La s
5 12.688781 1 La s 22 -10.554175 1 La dyy
24 -10.554715 1 La dzz 19 -10.407462 1 La dxx
2 -4.929184 1 La s 28 -4.504778 1 La dyy
30 -4.504597 1 La dzz 25 -4.152124 1 La dxx
Vector 64 Occ=0.000000D+00 E= 4.747903D+00
MO Center= 2.0D+00, -1.3D-09, 5.0D-10, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.439934 2 N dyz 74 -0.688199 2 N dyz
67 0.661169 2 N dyy 69 -0.661249 2 N dzz
73 -0.315930 2 N dyy 75 0.316099 2 N dzz
41 0.199059 1 La fxyz 40 0.091362 1 La fxyy
42 -0.091472 1 La fxzz 29 0.066139 1 La dyz
Vector 65 Occ=0.000000D+00 E= 4.761058D+00
MO Center= 2.0D+00, -3.1D-09, 1.2D-09, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.320584 2 N dyz 69 0.750117 2 N dzz
67 -0.687810 2 N dyy 74 -0.630374 2 N dyz
75 -0.392906 2 N dzz 73 0.293477 2 N dyy
4 0.207481 1 La s 56 0.202779 2 N s
5 0.187843 1 La s 41 0.182120 1 La fxyz
Vector 66 Occ=0.000000D+00 E= 4.875335D+00
MO Center= 2.0D+00, 1.1D-09, -4.4D-10, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.863770 2 N dxz 72 -1.170683 2 N dxz
65 0.723346 2 N dxy 39 -0.465939 1 La fxxz
71 -0.454364 2 N dxy 27 -0.427645 1 La dxz
15 -0.317109 1 La pz 59 0.297218 2 N pz
38 -0.180840 1 La fxxy 26 -0.165982 1 La dxy
Vector 67 Occ=0.000000D+00 E= 4.896134D+00
MO Center= 2.0D+00, 3.1D-09, -1.2D-09, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.863793 2 N dxy 71 -1.169268 2 N dxy
66 -0.723355 2 N dxz 38 -0.464663 1 La fxxy
72 0.453793 2 N dxz 26 -0.426766 1 La dxy
14 -0.316907 1 La py 58 0.297323 2 N py
39 0.180335 1 La fxxz 27 0.165622 1 La dxz
Vector 68 Occ=0.000000D+00 E= 5.163550D+00
MO Center= 2.0D+00, -5.1D-10, 2.0D-10, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 4.352778 2 N s 13 -2.305645 1 La px
5 1.956685 1 La s 57 -1.919169 2 N px
25 -1.855393 1 La dxx 64 -1.206023 2 N dxx
73 -1.168982 2 N dyy 52 -1.133817 2 N s
75 -1.134224 2 N dzz 19 -0.785413 1 La dxx
Vector 69 Occ=0.000000D+00 E= 1.262008D+01
MO Center= 2.0D+00, -2.1D-11, -2.0D-11, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 7.027905 2 N s 56 5.753256 2 N s
64 -3.200148 2 N dxx 67 -3.199287 2 N dyy
69 -3.198997 2 N dzz 70 -2.430433 2 N dxx
73 -2.435832 2 N dyy 75 -2.435930 2 N dzz
60 -1.987868 2 N s 48 -1.846998 2 N s
Vector 70 Occ=0.000000D+00 E= 1.347569D+01
MO Center= -2.9D-02, 3.3D-11, -1.3D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.557582 1 La py 38 -2.855671 1 La fxxy
43 -2.852254 1 La fyyy 45 -2.852249 1 La fyzz
8 -2.610581 1 La py 15 -1.791971 1 La pz
11 1.696009 1 La py 39 1.122805 1 La fxxz
44 1.121447 1 La fyyz 46 1.121467 1 La fzzz
Vector 71 Occ=0.000000D+00 E= 1.347727D+01
MO Center= -2.9D-02, 7.2D-12, 1.8D-11, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 4.556843 1 La pz 39 -2.855385 1 La fxxz
44 -2.851866 1 La fyyz 46 -2.851879 1 La fzzz
9 -2.610620 1 La pz 14 1.791682 1 La py
12 1.696237 1 La pz 38 -1.122695 1 La fxxy
43 -1.121315 1 La fyyy 45 -1.121314 1 La fyzz
Vector 72 Occ=0.000000D+00 E= 1.361931D+01
MO Center= -2.2D-02, -2.8D-11, 1.7D-11, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 6.793322 1 La px 40 -3.771862 1 La fxyy
42 -3.771908 1 La fxzz 37 -3.655549 1 La fxxx
7 -2.809182 1 La px 10 1.151541 1 La px
5 1.136418 1 La s 60 -1.000264 2 N s
61 0.354696 2 N px 52 -0.315966 2 N s
Vector 73 Occ=0.000000D+00 E= 1.749961D+01
MO Center= -3.0D-02, -9.3D-12, 4.5D-12, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 32.691094 1 La s 3 -14.555757 1 La s
2 -11.001126 1 La s 19 -9.111291 1 La dxx
22 -9.142858 1 La dyy 24 -9.142878 1 La dzz
1 6.827966 1 La s 5 6.254299 1 La s
28 -2.324127 1 La dyy 30 -2.324104 1 La dzz
Vector 74 Occ=0.000000D+00 E= 3.565379D+01
MO Center= -2.9D-02, -9.3D-14, 3.9D-14, r^2= 8.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 15.036869 1 La s 2 -6.705436 1 La s
3 -6.380273 1 La s 1 5.620075 1 La s
19 -4.217139 1 La dxx 22 -4.228972 1 La dyy
24 -4.228975 1 La dzz 5 2.581663 1 La s
28 -0.972174 1 La dyy 30 -0.972170 1 La dzz
Vector 75 Occ=0.000000D+00 E= 4.909607D+01
MO Center= 2.0D+00, 5.5D-13, 4.2D-13, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 6.280262 2 N s 52 5.221089 2 N s
48 -4.331554 2 N s 47 2.611360 2 N s
70 -2.483392 2 N dxx 64 -2.465511 2 N dxx
67 -2.468939 2 N dyy 69 -2.469112 2 N dzz
73 -2.470865 2 N dyy 75 -2.470807 2 N dzz
Task times cpu: 26.3s wall: 30.2s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe-104925.movecs
Output is written to : homo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 32 is plotted
max element 0.142183817409779
Task times cpu: 0.5s wall: 0.9s
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-pbe-104925.movecs
Output is written to : lumo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 33 is plotted
max element 0.149240851022413
Task times cpu: 0.6s wall: 0.9s
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-pbe-104925.movecs
Output is written to : homo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 31 is plotted
max element 0.114517154020960
Task times cpu: 0.6s wall: 0.9s
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-pbe-104925.movecs
Output is written to : lumo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 32 is plotted
max element 0.144663869790763
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: 1.40e+04 1.40e+04 9.22e+04 5.16e+04 5.83e+04 2674 0 9159
number of processes/call 2.23e+13 5.08e+11 6.34e+13 0.00e+00 0.00e+00
bytes total: 6.98e+08 1.29e+08 2.02e+08 0.00e+00 0.00e+00 7.33e+04
bytes remote: 4.28e+08 5.80e+07 1.42e+08 -1.54e+03 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 473480 bytes
MA_summarize_allocated_blocks: starting scan ...
heap block 'bqdata q', handle 6, address 0x10d21948:
type of elements: double precision
number of elements: 192
address of client space: 0x10d219c0
index for client space: 8289985
total number of bytes: 1664
heap block 'bqdata c', handle 5, address 0x10d206d8:
type of elements: double precision
number of elements: 576
address of client space: 0x10d20740
index for client space: 8289393
total number of bytes: 4720
MA_summarize_allocated_blocks: scan completed: 2 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 2 0
maximum number of blocks 41 57
current total bytes 6384 0
maximum total bytes 306592 42293560
maximum total K-bytes 307 42294
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: 281.8s wall: 331.9s
# 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.