Results from an EMSL Arrows Request
Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)
nwdatafile: fetch Id=80168 datafilename=mo_orbital_nwchemarrows-2025-2-10-20-15-188161.out-346432-2025-2-11-6:37:2
argument 1 = /people/bylaska/Work/SNWC/tifany-105539-perm/tifany-105539.nw
============================== echo of input deck ==============================
permanent_dir /people/bylaska/Work/SNWC/tifany-105539-perm
scratch_dir /people/bylaska/Work/SNWC/tifany-105539-perm
######################### START NWCHEM INPUT DECK - NWJOB 294788 ########################
#
# queue_nwchem_JobId: 5ef7799549db9801391db5bf
# queue_nwchem_restart_count: 0
#
#nwchem_input tifany-105539.nw
#nwchem_output tifany-105539.out00
#nwchem_done tifany-105539.done
#
#mformula_off
#
#transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr *.dat *.meta_gaussians *.cube
#
#permdir tifany-105539-perm
#deletescratch yes
#queuesave no
#
#machine econstance
#cputime 23:00:00
#ncpus 48
#queue regular
#account mq_bylaska
#
######################### START NWCHEM INPUT DECK - NWJOB 105539 ########################
#
# NWChemJobId: 5ef7764e49db98f156369889
#
# NWChem Input Generation (tnt_submit5) - The current time is Sat Jun 27 09:39:38 2020
# - adding tag resubmitjob:1 osmiles:[Pr][N]:osmiles to input deck.
#
# - pubchem_synonyms = ['']
#
# - queue_number = 105539
# - mformula = N1Pr1
# - name = /srv/arrows/Projects/Work/chemdb99-396275.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{ovcb} ^{0} basisHZ{Def2-TZVP} mult{5}
# - smiles = N#[Pr]
# - csmiles = N#[Pr]
# - InChI = InChI=1S/N.Pr
# - InChIKey = JCWZBEIBQMTAIH-UHFFFAOYSA-N
# - pubchem_cid =
# - pubchem_smiles =
# - pubchem_iupac =
# - pubchem_synonym0 =
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = b3lyp
# - basis = 6-311++G(2d,2p)
# - basisHZ = Def2-TZVP
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = b3lyp
# - basis_property = 6-311++G(2d,2p)
# - basisHZ_property = Def2-TZVP
# - type = ovcb
# - solvation_type = COSMO
# - charge = 0
# - mult = 5
# - 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.. ________________________ Pr
#
#
#
#
#
title "swnc: ovcb theory=dft xc=b3lyp formula=N1Pr1 charge=0 mult=5"
#
#vtag= resubmitjob:1 osmiles:[Pr][N]:osmiles
echo
start dft-b3lyp-105539
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym noautoz
Pr -0.01755492 -0.00000000 0.00000000
N 1.91765067 -0.00000000 0.00000000
end
basis "ao basis" cartesian print
N library 6-311++G(2d,2p)
Pr library Def2-TZVP
end
ecp
Pr library Def2-TZVP
end
dft
direct
noio
grid nodisk
mult 5
xc b3lyp
iterations 5001
end
driver; default; diagonal_hessian; 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-b3lyp-105539.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
35
gaussian
output homo-alpha.cube
end
task dplot
dplot
TITLE LUMO_Alpha_Orbital
vectors dft-b3lyp-105539.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
36
gaussian
output lumo-alpha.cube
end
task dplot
dplot
TITLE HOMO_Beta_Orbital
vectors dft-b3lyp-105539.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-b3lyp-105539.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 105539 ########################
# queue_name: nwchem :queue_name
# label:tifany-105539.nw curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/ForTifany/tifany-105539 :label
# ARROWS_PASSWORD:05291999:ARROWS_PASSWORD
#submit_machine:we34304:submit_machine submit_dir:/Users/bylaska/Projects/Tratnyek/ForTifany/tifany-105539:submit_dir
######################### END NWCHEM INPUT DECK - NWJOB 294788 ########################
================================================================================
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 = node121.local
program = /scratch/nwchem
date = Sat Jun 27 10:18:13 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-105539-perm/tifany-105539.nw
prefix = dft-b3lyp-105539.
data base = /people/bylaska/Work/SNWC/tifany-105539-perm/dft-b3lyp-105539.db
status = startup
nproc = 48
time left = -1s
Memory information
------------------
heap = 62259196 doubles = 475.0 Mbytes
stack = 62259201 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036797 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /people/bylaska/Work/SNWC/tifany-105539-perm
0 scratch = /people/bylaska/Work/SNWC/tifany-105539-perm
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=b3lyp formula=N1Pr1 charge=0 mult=5
------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Pr 59.0000 -0.20524908 0.00000000 0.00000000
2 N 7.0000 1.72995651 0.00000000 0.00000000
Atomic Mass
-----------
Pr 140.907400
N 14.003070
Effective nuclear repulsion energy (a.u.) 112.9338427742
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
XYZ format geometry
-------------------
2
geometry
Pr -0.20524908 0.00000000 0.00000000
N 1.72995651 0.00000000 0.00000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 N | 1 Pr | 3.65701 | 1.93521
------------------------------------------------------------------------------
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)
-----
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
Pr (Praseodymium)
-----------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 6.69206810E+04 0.000008
1 S 1.09066250E+04 0.000050
1 S 2.63541470E+03 0.000243
1 S 7.13905100E+02 0.000876
1 S 1.40013900E+02 0.004176
2 S 3.81280000E+01 1.000000
3 S 2.69855000E+01 1.000000
4 S 1.24959000E+01 1.000000
5 S 3.18780000E+00 1.000000
6 S 1.64510000E+00 1.000000
7 S 6.18500000E-01 1.000000
8 S 2.73100000E-01 1.000000
9 S 5.06000000E-02 1.000000
10 S 2.12000000E-02 1.000000
11 P 1.54242775E+03 -0.000039
11 P 3.34969076E+02 -0.000391
11 P 1.09623432E+02 -0.000894
11 P 2.21830789E+01 -0.070605
11 P 1.36581632E+01 0.247476
11 P 3.03319537E+00 -0.257763
12 P 6.60474339E+00 -0.108341
12 P 3.96955497E+00 -0.240275
12 P 1.88760754E+00 -0.197181
13 P 1.15740420E+00 1.000000
14 P 7.07036623E-01 1.000000
15 P 3.23764827E-01 1.000000
16 P 1.32702885E-01 1.000000
17 P 3.56824744E-02 1.000000
18 D 3.55961500E+02 0.000193
18 D 1.07141400E+02 0.001545
18 D 3.75562000E+01 0.009004
18 D 1.50859000E+01 -0.047296
18 D 7.38320000E+00 0.202337
18 D 3.97950000E+00 0.435374
19 D 2.04690000E+00 1.000000
20 D 9.79400000E-01 1.000000
21 D 3.29600000E-01 1.000000
22 D 1.02600000E-01 1.000000
23 F 1.24508300E+02 0.001885
23 F 4.45837000E+01 0.020949
23 F 1.98731000E+01 0.085208
23 F 8.91020000E+00 0.205312
23 F 3.99770000E+00 0.333403
24 F 1.72850000E+00 1.000000
25 F 6.93600000E-01 1.000000
26 F 2.41800000E-01 1.000000
27 G 4.09500000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
Pr Def2-TZVP 27 116 10s7p5d4f1g
library name resolved from: .nwchemrc
library file name is: <
/people/bylaska/nwchem-releases/nwchem/src/basis/libraries.bse/>
**** WARNING Zero Coefficient **** on atom " Pr"
angular momentum value:-1 standard basis set name: "Def2-TZVP"
input line that generated warning:
3415: 2 1.00000000 0.00000000
Local ECP potential is zero and ignored
ECP "ecp basis" -> "" (cartesian)
-----
Pr (Praseodymium) Replaces 28 electrons
------------------------------------------
Channel R-exponent Exponent Coefficients
------------ ---------------------------------------------------------
1 U-s Both 2.00 20.766278 577.573122
2 U-p Both 2.00 16.078448 295.785846
3 U-d Both 2.00 14.705089 150.867055
4 U-f Both 2.00 23.378969 -48.736766
5 U-g Both 2.00 17.447138 -22.329488
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=b3lyp formula=N1Pr1 charge=0 mult=5
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 =
-------------------
Energy Minimization
-------------------
USING A DIAGONAL HESSIAN !!!!!!!!!!!!!!!!
Using diagonal initial Hessian
--------
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 Pr 59.0000 -0.20524908 0.00000000 0.00000000
2 N 7.0000 1.72995651 0.00000000 0.00000000
Atomic Mass
-----------
Pr 140.907400
N 14.003070
Effective nuclear repulsion energy (a.u.) 112.9338427742
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=N1Pr1 charge=0 mult=5
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
Pr Def2-TZVP 27 116 10s7p5d4f1g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 38
Alpha electrons : 21
Beta electrons : 17
Charge : 0
Spin multiplicity: 5
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 145
number of shells: 38
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Pr 1.85 123 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
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.70151E-08
Largest S eigenvalue : 6.36802E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
9.70D-08 3.05D-06 6.37D-06
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -645.28243343
Renormalizing density from 38.43 to 38
Non-variational initial energy
------------------------------
Total energy = -566.728760
1-e energy = -1083.422413
2-e energy = 457.355532
HOMO = -0.136644
LUMO = 0.038760
Time after variat. SCF: 3.9
Time prior to 1st pass: 4.0
Grid integrated density: 37.919217620954
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.22 62220668
Stack Space remaining (MW): 62.26 62257948
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -568.4094276581 -6.28D+02 7.91D+00 6.47D+00 5.9
7.91D+00 6.22D+00
Grid integrated density: 37.999951888926
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 2 -539.4173239288 2.90D+01 1.66D-01 1.80D+02 7.5
1.66D-01 1.45D+02
Grid integrated density: 37.999950995323
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 3 -545.3253125423 -5.91D+00 2.23D-02 1.26D+02 9.1
2.22D-02 1.01D+02
Grid integrated density: 37.999951051330
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 4 -546.3847188622 -1.06D+00 1.91D-03 1.19D+02 10.8
1.81D-03 9.61D+01
Grid integrated density: 37.999951096699
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 5 -546.6403060949 -2.56D-01 4.50D-03 1.18D+02 12.5
4.55D-03 9.52D+01
Grid integrated density: 37.999951102497
Requested integration accuracy: 0.10E-05
Resetting Diis
d= 0,ls=0.5,diis 6 -546.6688756735 -2.86D-02 9.81D-02 1.18D+02 14.2
9.75D-02 9.52D+01
Grid integrated density: 37.999953507375
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 7 -548.6851254590 -2.02D+00 7.66D+00 1.01D+02 16.1
7.66D+00 8.16D+01
d= 0,ls=0.5,diis 8 -474.9433683771 7.37D+01 9.30D-02 3.12D+02 17.7
1.56D-01 3.46D+02
d= 0,ls=0.5,diis 9 -559.8419195037 -8.49D+01 6.43D-02 3.57D+01 19.4
1.31D-02 3.44D+01
d= 0,ls=0.5,diis 10 -571.3658324722 -1.15D+01 1.90D-02 4.76D-01 21.1
2.80D-03 3.71D-01
d= 0,ls=0.5,diis 11 -571.5253878072 -1.60D-01 1.00D-02 1.80D-01 22.9
1.15D-03 1.47D-01
d= 0,ls=0.5,diis 12 -571.6152880606 -8.99D-02 5.43D-03 2.36D-02 24.6
5.56D-04 1.28D-02
d= 0,ls=0.5,diis 13 -571.6381727855 -2.29D-02 3.45D-03 9.21D-03 26.3
3.18D-04 2.75D-03
d= 0,ls=0.5,diis 14 -571.6489287774 -1.08D-02 2.64D-03 4.53D-03 28.1
2.10D-04 6.20D-04
d= 0,ls=0.5,diis 15 -571.6549523914 -6.02D-03 2.07D-03 2.35D-03 29.8
1.72D-04 1.53D-04
d= 0,ls=0.5,diis 16 -571.6586172152 -3.66D-03 1.36D-03 1.35D-03 31.6
1.30D-04 8.34D-05
d= 0,ls=0.5,diis 17 -571.6607810085 -2.16D-03 1.01D-03 8.13D-04 33.4
1.15D-04 4.44D-05
d= 0,ls=0.5,diis 18 -571.6621984880 -1.42D-03 7.71D-04 5.72D-04 35.2
8.14D-05 6.49D-05
d= 0,ls=0.5,diis 19 -571.6631219422 -9.23D-04 7.67D-04 3.96D-04 37.0
6.02D-05 5.15D-05
d= 0,ls=0.5,diis 20 -571.6638237685 -7.02D-04 8.02D-04 2.72D-04 38.8
4.75D-05 2.40D-05
d= 0,ls=0.5,diis 21 -571.6643869090 -5.63D-04 7.41D-04 2.20D-04 40.5
3.52D-05 2.57D-05
d= 0,ls=0.5,diis 22 -571.6648393859 -4.52D-04 7.37D-04 1.82D-04 42.2
3.25D-05 1.66D-05
d= 0,ls=0.5,diis 23 -571.6652443330 -4.05D-04 6.35D-04 1.63D-04 43.9
2.40D-05 1.58D-05
d= 0,ls=0.5,diis 24 -571.6655806509 -3.36D-04 5.14D-04 1.49D-04 45.8
1.79D-05 5.81D-06
d= 0,ls=0.5,diis 25 -571.6658488664 -2.68D-04 4.02D-04 1.41D-04 47.6
1.33D-05 3.37D-06
d= 0,ls=0.5,diis 26 -571.6660551937 -2.06D-04 2.89D-04 1.41D-04 49.4
9.35D-06 1.34D-05
d= 0,ls=0.5,diis 27 -571.6662003751 -1.45D-04 1.64D-04 1.48D-04 51.2
8.57D-06 3.44D-05
d= 0,ls=0.5,diis 28 -571.6662737086 -7.33D-05 1.59D-04 1.60D-04 53.0
1.51D-05 7.26D-05
d= 0,ls=0.5,diis 29 -571.6662426094 3.11D-05 1.18D-04 1.91D-04 54.7
6.64D-06 1.55D-04
d= 0,ls=0.5,diis 30 -571.6662253915 1.72D-05 2.78D-04 1.92D-04 56.5
8.79D-06 1.62D-04
d= 0,ls=0.5,diis 31 -571.6661561545 6.92D-05 2.93D-04 1.96D-04 58.2
1.22D-05 1.87D-04
d= 0,ls=0.5,diis 32 -571.6661375859 1.86D-05 2.28D-04 1.72D-04 60.0
9.57D-06 1.35D-04
d= 0,ls=0.5,diis 33 -571.6661467760 -9.19D-06 2.61D-04 1.59D-04 61.7
1.32D-05 1.13D-04
d= 0,ls=0.5,diis 34 -571.6661823105 -3.55D-05 2.52D-04 1.47D-04 63.5
1.24D-05 8.49D-05
d= 0,ls=0.5,diis 35 -571.6662337374 -5.14D-05 2.11D-04 1.42D-04 65.3
1.25D-05 7.61D-05
d= 0,ls=0.5,diis 36 -571.6663112414 -7.75D-05 2.28D-04 1.38D-04 67.3
1.40D-05 6.77D-05
d= 0,ls=0.5,diis 37 -571.6664145107 -1.03D-04 2.79D-04 1.34D-04 69.1
1.66D-05 5.56D-05
d= 0,ls=0.5,diis 38 -571.6665433271 -1.29D-04 3.61D-04 1.32D-04 70.9
2.25D-05 4.37D-05
d= 0,ls=0.5,diis 39 -571.6667076596 -1.64D-04 3.01D-04 1.29D-04 72.6
1.45D-05 2.56D-05
d= 0,ls=0.5,diis 40 -571.6668464627 -1.39D-04 7.02D-04 1.34D-04 74.4
8.26D-05 3.86D-05
d= 0,ls=0.5,diis 41 -571.6664545549 3.92D-04 5.05D-04 4.36D-04 76.1
2.85D-05 7.91D-04
d= 0,ls=0.5,diis 42 -571.6662336987 2.21D-04 3.75D-04 4.04D-04 77.9
1.68D-05 6.78D-04
d= 0,ls=0.5,diis 43 -571.6660820157 1.52D-04 1.12D-03 3.55D-04 79.7
8.66D-05 5.45D-04
d= 0,ls=0.5,diis 44 -571.6654928972 5.89D-04 1.20D-03 7.73D-04 81.5
6.90D-05 1.54D-03
d= 0,ls=0.5,diis 45 -571.6649901839 5.03D-04 1.21D-03 8.28D-04 83.3
6.43D-05 1.67D-03
d= 0,ls=0.5,diis 46 -571.6645471756 4.43D-04 9.56D-04 8.10D-04 85.1
5.26D-05 1.65D-03
d= 0,ls=0.5,diis 47 -571.6643154383 2.32D-04 9.17D-04 4.96D-04 86.9
4.61D-05 9.56D-04
d= 0,ls=0.5,diis 48 -571.6640534625 2.62D-04 7.04D-04 4.62D-04 88.7
4.63D-05 8.98D-04
d= 0,ls=0.5,diis 49 -571.6639378353 1.16D-04 6.23D-04 2.54D-04 90.5
3.06D-05 4.48D-04
d= 0,ls=0.5,diis 50 -571.6638132421 1.25D-04 7.14D-04 2.02D-04 92.3
3.71D-05 3.53D-04
d= 0,ls=0.5,diis 51 -571.6636785901 1.35D-04 5.59D-04 2.07D-04 94.1
2.51D-05 3.77D-04
d= 0,ls=0.5,diis 52 -571.6636065003 7.21D-05 4.64D-04 1.53D-04 95.8
1.94D-05 2.65D-04
d= 0,ls=0.5,diis 53 -571.6635765986 2.99D-05 4.67D-04 1.07D-04 97.6
2.03D-05 1.68D-04
d= 0,ls=0.5,diis 54 -571.6635407896 3.58D-05 3.87D-04 1.03D-04 99.4
1.57D-05 1.65D-04
d= 0,ls=0.5,diis 55 -571.6635242474 1.65D-05 3.10D-04 8.57D-05 101.2
1.19D-05 1.28D-04
d= 0,ls=0.5,diis 56 -571.6635179162 6.33D-06 2.47D-04 7.12D-05 103.0
8.93D-06 9.68D-05
d= 0,ls=0.5,diis 57 -571.6635183928 -4.77D-07 9.71D-05 6.02D-05 104.7
9.27D-06 7.19D-05
d= 0,ls=0.5,diis 58 -571.6635312762 -1.29D-05 6.81D-05 4.11D-05 106.4
4.66D-06 2.88D-05
d= 0,ls=0.5,diis 59 -571.6635342953 -3.02D-06 1.16D-04 3.90D-05 108.2
1.41D-05 2.48D-05
d= 0,ls=0.5,diis 60 -571.6635522747 -1.80D-05 1.53D-04 3.27D-05 110.0
1.26D-05 1.21D-05
d= 0,ls=0.5,diis 61 -571.6635708896 -1.86D-05 3.37D-04 3.11D-05 111.8
2.67D-05 9.27D-06
d= 0,ls=0.5,diis 62 -571.6636229269 -5.20D-05 3.00D-04 3.44D-05 113.5
1.89D-05 1.14D-05
d= 0,ls=0.5,diis 63 -571.6636670137 -4.41D-05 1.33D-04 3.62D-05 115.4
9.72D-06 1.02D-05
d= 0,ls=0.5,diis 64 -571.6636832048 -1.62D-05 2.16D-04 3.59D-05 117.1
1.90D-05 5.02D-06
d= 0,ls=0.5,diis 65 -571.6636382681 4.49D-05 2.69D-04 4.35D-05 119.0
1.86D-05 3.05D-05
d= 0,ls=0.5,diis 66 -571.6636026537 3.56D-05 3.85D-04 4.94D-05 120.8
2.24D-05 5.24D-05
d= 0,ls=0.5,diis 67 -571.6635692456 3.34D-05 2.16D-04 6.13D-05 122.5
1.05D-05 8.07D-05
d= 0,ls=0.5,diis 68 -571.6635678999 1.35D-06 9.66D-05 4.28D-05 124.3
9.35D-06 3.76D-05
d= 0,ls=0.5,diis 69 -571.6635840296 -1.61D-05 1.49D-04 3.23D-05 126.0
8.56D-06 1.13D-05
d= 0,ls=0.5,diis 70 -571.6635947987 -1.08D-05 9.40D-05 3.58D-05 127.8
1.12D-05 1.59D-05
d= 0,ls=0.5,diis 71 -571.6636093692 -1.46D-05 2.11D-04 3.20D-05 129.6
1.41D-05 2.91D-06
d= 0,ls=0.5,diis 72 -571.6636363807 -2.70D-05 2.36D-04 3.48D-05 131.3
1.32D-05 4.98D-06
d= 0,ls=0.5,diis 73 -571.6636695066 -3.31D-05 1.03D-04 3.77D-05 133.1
6.79D-06 6.57D-06
d= 0,ls=0.5,diis 74 -571.6636921447 -2.26D-05 7.18D-05 3.76D-05 134.8
3.86D-06 3.29D-06
d= 0,ls=0.5,diis 75 -571.6637043656 -1.22D-05 5.95D-05 3.97D-05 136.5
8.16D-06 4.84D-06
d= 0,ls=0.5,diis 76 -571.6637017200 2.65D-06 4.28D-05 4.53D-05 138.3
2.79D-06 1.39D-05
d= 0,ls=0.5,diis 77 -571.6636918150 9.91D-06 1.78D-05 4.32D-05 140.1
3.05D-06 1.09D-05
d= 0,ls=0.5,diis 78 -571.6636931741 -1.36D-06 4.61D-05 4.35D-05 141.9
5.71D-06 9.55D-06
d= 0,ls=0.5,diis 79 -571.6636919828 1.19D-06 1.40D-04 4.16D-05 143.7
1.03D-05 8.30D-06
d= 0,ls=0.5,diis 80 -571.6637083541 -1.64D-05 1.47D-04 4.67D-05 145.5
8.89D-06 1.67D-05
d= 0,ls=0.5,diis 81 -571.6637181100 -9.76D-06 1.11D-04 5.05D-05 147.3
6.56D-06 2.05D-05
d= 0,ls=0.5,diis 82 -571.6637055634 1.25D-05 4.88D-05 5.18D-05 149.3
8.36D-06 2.13D-05
d= 0,ls=0.5,diis 83 -571.6637171371 -1.16D-05 3.86D-05 4.53D-05 151.1
3.22D-06 7.62D-06
d= 0,ls=0.5,diis 84 -571.6637264586 -9.32D-06 2.31D-04 4.61D-05 152.8
1.45D-05 7.32D-06
d= 0,ls=0.5,diis 85 -571.6637802722 -5.38D-05 1.87D-04 4.82D-05 154.5
8.53D-06 3.55D-06
d= 0,ls=0.5,diis 86 -571.6638244250 -4.42D-05 4.03D-04 5.26D-05 156.3
2.95D-05 3.84D-06
d= 0,ls=0.5,diis 87 -571.6637241621 1.00D-04 3.05D-04 7.46D-05 158.1
1.22D-05 5.52D-05
d= 0,ls=0.5,diis 88 -571.6636581776 6.60D-05 3.70D-04 6.28D-05 159.9
1.59D-05 4.30D-05
d= 0,ls=0.5,diis 89 -571.6635901227 6.81D-05 3.49D-04 6.11D-05 161.8
1.28D-05 5.30D-05
d= 0,ls=0.5,diis 90 -571.6635310227 5.91D-05 3.08D-04 5.12D-05 163.5
1.38D-05 4.48D-05
d= 0,ls=0.5,diis 91 -571.6634974067 3.36D-05 3.29D-04 4.40D-05 165.3
1.62D-05 4.03D-05
d= 0,ls=0.5,diis 92 -571.6634650180 3.24D-05 2.22D-04 4.12D-05 167.3
9.70D-06 4.25D-05
d= 0,ls=0.5,diis 93 -571.6634525265 1.25D-05 3.77D-04 3.00D-05 169.2
2.21D-05 2.32D-05
d= 0,ls=0.5,diis 94 -571.6634259422 2.66D-05 4.38D-04 3.89D-05 171.0
2.68D-05 4.69D-05
d= 0,ls=0.5,diis 95 -571.6634151158 1.08D-05 3.21D-04 4.51D-05 172.8
1.78D-05 6.31D-05
d= 0,ls=0.5,diis 96 -571.6634188951 -3.78D-06 2.94D-04 3.13D-05 174.6
1.61D-05 3.44D-05
d= 0,ls=0.5,diis 97 -571.6634227085 -3.81D-06 1.87D-04 2.66D-05 176.4
1.11D-05 2.54D-05
d= 0,ls=0.5,diis 98 -571.6634297698 -7.06D-06 1.27D-04 1.94D-05 178.2
9.02D-06 1.14D-05
d= 0,ls=0.5,diis 99 -571.6634366249 -6.86D-06 6.70D-05 1.67D-05 179.9
8.96D-06 6.67D-06
d= 0,ls=0.5,diis 100 -571.6634465872 -9.96D-06 7.56D-05 1.50D-05 181.7
8.17D-06 4.15D-06
d= 0,ls=0.5,diis 101 -571.6634557542 -9.17D-06 7.06D-05 1.53D-05 183.5
7.48D-06 4.07D-06
d= 0,ls=0.5,diis 102 -571.6634678154 -1.21D-05 8.67D-05 1.57D-05 185.3
9.14D-06 4.15D-06
d= 0,ls=0.5,diis 103 -571.6634828974 -1.51D-05 7.80D-05 1.61D-05 187.1
7.21D-06 2.69D-06
d= 0,ls=0.5,diis 104 -571.6634970470 -1.41D-05 7.87D-05 1.75D-05 188.9
7.98D-06 2.47D-06
d= 0,ls=0.5,diis 105 -571.6634928926 4.15D-06 1.67D-04 2.10D-05 190.8
1.17D-05 8.24D-06
d= 0,ls=0.5,diis 106 -571.6634775663 1.53D-05 2.13D-04 2.60D-05 192.6
1.25D-05 1.84D-05
d= 0,ls=0.5,diis 107 -571.6634676726 9.89D-06 1.80D-04 2.85D-05 194.4
9.01D-06 2.47D-05
d= 0,ls=0.5,diis 108 -571.6634685823 -9.10D-07 1.34D-04 2.68D-05 196.2
6.20D-06 1.97D-05
d= 0,ls=0.5,diis 109 -571.6634708577 -2.28D-06 9.78D-05 2.38D-05 198.0
4.83D-06 1.32D-05
d= 0,ls=0.5,diis 110 -571.6634752559 -4.40D-06 1.57D-04 2.13D-05 199.7
8.79D-06 8.18D-06
d= 0,ls=0.5,diis 111 -571.6634772396 -1.98D-06 1.33D-04 2.35D-05 201.5
1.44D-05 1.22D-05
d= 0,ls=0.5,diis 112 -571.6634690755 8.16D-06 1.00D-04 2.10D-05 203.2
7.19D-06 6.81D-06
d= 0,ls=0.5,diis 113 -571.6634536834 1.54D-05 1.43D-04 1.98D-05 205.0
1.34D-05 6.40D-06
d= 0,ls=0.5,diis 114 -571.6634676132 -1.39D-05 6.82D-05 1.83D-05 206.7
8.69D-06 5.82D-06
d= 0,ls=0.5,diis 115 -571.6634798135 -1.22D-05 5.06D-05 1.72D-05 208.5
5.20D-06 2.39D-06
d= 0,ls=0.5,diis 116 -571.6634885711 -8.76D-06 8.77D-05 1.84D-05 210.3
6.93D-06 2.70D-06
d= 0,ls=0.5,diis 117 -571.6634866961 1.88D-06 5.74D-05 1.99D-05 212.0
2.71D-06 4.22D-06
d= 0,ls=0.5,diis 118 -571.6634835760 3.12D-06 4.04D-05 1.99D-05 213.8
3.59D-06 4.21D-06
d= 0,ls=0.5,diis 119 -571.6634821293 1.45D-06 3.86D-05 2.03D-05 215.6
1.90D-06 5.16D-06
d= 0,ls=0.5,diis 120 -571.6634794221 2.71D-06 1.30D-04 1.99D-05 217.4
8.29D-06 4.79D-06
d= 0,ls=0.5,diis 121 -571.6634717869 7.64D-06 1.23D-04 2.13D-05 219.1
5.57D-06 9.34D-06
d= 0,ls=0.5,diis 122 -571.6634657178 6.07D-06 1.63D-04 2.05D-05 221.0
7.75D-06 8.99D-06
d= 0,ls=0.5,diis 123 -571.6634638843 1.83D-06 1.23D-04 2.07D-05 222.8
5.85D-06 1.04D-05
d= 0,ls=0.5,diis 124 -571.6634662104 -2.33D-06 8.94D-05 1.92D-05 224.6
6.06D-06 7.73D-06
d= 0,ls=0.5,diis 125 -571.6634757224 -9.51D-06 1.41D-04 1.82D-05 226.3
1.03D-05 4.84D-06
d= 0,ls=0.5,diis 126 -571.6634997874 -2.41D-05 1.28D-04 1.89D-05 228.0
1.00D-05 2.91D-06
d= 0,ls=0.5,diis 127 -571.6635198732 -2.01D-05 1.00D-04 2.12D-05 229.8
8.06D-06 3.64D-06
d= 0,ls=0.5,diis 128 -571.6635243967 -4.52D-06 6.10D-05 2.38D-05 231.6
7.10D-06 5.75D-06
d= 0,ls=0.5,diis 129 -571.6635205826 3.81D-06 6.88D-05 2.45D-05 233.4
4.14D-06 5.41D-06
d= 0,ls=0.5,diis 130 -571.6635163134 4.27D-06 1.03D-04 2.45D-05 235.2
4.70D-06 5.71D-06
d= 0,ls=0.5,diis 131 -571.6635081676 8.15D-06 6.25D-05 2.38D-05 237.0
4.17D-06 5.96D-06
d= 0,ls=0.5,diis 132 -571.6635055929 2.57D-06 1.16D-04 2.30D-05 238.8
7.73D-06 5.79D-06
d= 0,ls=0.5,diis 133 -571.6635073468 -1.75D-06 4.13D-05 2.42D-05 240.6
2.73D-06 7.95D-06
d= 0,ls=0.5,diis 134 -571.6635075153 -1.68D-07 2.69D-05 2.38D-05 242.3
2.16D-06 6.21D-06
d= 0,ls=0.5,diis 135 -571.6635042121 3.30D-06 8.31D-05 2.31D-05 244.1
8.95D-06 5.82D-06
d= 0,ls=0.5,diis 136 -571.6634988295 5.38D-06 1.39D-04 2.41D-05 245.9
1.46D-05 7.45D-06
d= 0,ls=0.5,diis 137 -571.6635246727 -2.58D-05 1.26D-04 2.27D-05 247.7
1.55D-05 4.41D-06
d= 0,ls=0.5,diis 138 -571.6635485996 -2.39D-05 1.13D-04 2.36D-05 249.5
1.49D-05 3.82D-06
d= 0,ls=0.5,diis 139 -571.6635678406 -1.92D-05 7.70D-05 2.60D-05 251.3
1.14D-05 4.53D-06
d= 0,ls=0.5,diis 140 -571.6635672608 5.80D-07 2.21D-04 2.94D-05 253.1
1.70D-05 7.50D-06
d= 0,ls=0.5,diis 141 -571.6635468050 2.05D-05 2.28D-04 3.38D-05 254.9
1.30D-05 1.48D-05
d= 0,ls=0.5,diis 142 -571.6635335453 1.33D-05 1.03D-04 3.48D-05 256.8
5.38D-06 1.79D-05
d= 0,ls=0.5,diis 143 -571.6635312533 2.29D-06 1.53D-04 2.98D-05 258.6
5.22D-06 9.37D-06
d= 0,ls=0.5,diis 144 -571.6635227590 8.49D-06 8.01D-05 2.96D-05 260.4
5.27D-06 9.66D-06
d= 0,ls=0.5,diis 145 -571.6635267235 -3.96D-06 7.31D-05 2.85D-05 262.3
4.56D-06 8.86D-06
d= 0,ls=0.5,diis 146 -571.6635268256 -1.02D-07 5.70D-05 2.83D-05 264.0
4.72D-06 8.49D-06
d= 0,ls=0.5,diis 147 -571.6635251998 1.63D-06 8.53D-05 2.89D-05 265.9
4.00D-06 8.81D-06
d= 0,ls=0.5,diis 148 -571.6635405555 -1.54D-05 1.65D-04 2.81D-05 267.6
1.19D-05 7.09D-06
d= 0,ls=0.5,diis 149 -571.6635730868 -3.25D-05 1.74D-04 2.69D-05 269.3
1.70D-05 4.15D-06
d= 0,ls=0.5,diis 150 -571.6636127742 -3.97D-05 1.30D-04 2.94D-05 271.1
1.38D-05 3.53D-06
d= 0,ls=0.5,diis 151 -571.6636436479 -3.09D-05 2.55D-05 3.42D-05 272.8
7.82D-06 4.87D-06
d= 0,ls=0.5,diis 152 -571.6636461827 -2.53D-06 2.89D-04 3.97D-05 274.6
1.44D-05 8.49D-06
d= 0,ls=0.5,diis 153 -571.6635830885 6.31D-05 2.53D-04 4.29D-05 276.4
9.16D-06 1.64D-05
d= 0,ls=0.5,diis 154 -571.6635396722 4.34D-05 2.16D-04 3.82D-05 278.2
6.03D-06 1.55D-05
d= 0,ls=0.5,diis 155 -571.6635110205 2.87D-05 2.13D-04 3.14D-05 280.0
4.58D-06 1.23D-05
d= 0,ls=0.5,diis 156 -571.6634908673 2.02D-05 1.91D-04 2.57D-05 281.7
4.45D-06 9.86D-06
d= 0,ls=0.5,diis 157 -571.6634778271 1.30D-05 1.69D-04 2.21D-05 283.5
6.56D-06 8.56D-06
d= 0,ls=0.5,diis 158 -571.6634767181 1.11D-06 1.33D-04 1.90D-05 285.3
4.55D-06 7.04D-06
d= 0,ls=0.5,diis 159 -571.6634777731 -1.06D-06 1.06D-04 1.75D-05 287.1
8.57D-06 5.99D-06
d= 0,ls=0.5,diis 160 -571.6634886430 -1.09D-05 1.12D-04 1.64D-05 288.8
9.73D-06 4.67D-06
d= 0,ls=0.5,diis 161 -571.6635010791 -1.24D-05 1.13D-04 1.63D-05 290.6
8.88D-06 3.95D-06
d= 0,ls=0.5,diis 162 -571.6635091694 -8.09D-06 1.56D-04 1.77D-05 292.5
7.90D-06 4.65D-06
d= 0,ls=0.5,diis 163 -571.6635172551 -8.09D-06 9.36D-05 1.92D-05 294.2
6.77D-06 5.11D-06
d= 0,ls=0.5,diis 164 -571.6635026901 1.46D-05 1.45D-04 2.21D-05 296.0
7.28D-06 9.51D-06
d= 0,ls=0.5,diis 165 -571.6634819564 2.07D-05 9.40D-05 2.27D-05 297.8
9.93D-06 1.29D-05
d= 0,ls=0.5,diis 166 -571.6634839171 -1.96D-06 1.14D-04 1.73D-05 299.6
1.22D-05 8.65D-06
d= 0,ls=0.5,diis 167 -571.6634980148 -1.41D-05 1.01D-04 1.52D-05 301.3
1.23D-05 4.97D-06
d= 0,ls=0.5,diis 168 -571.6635112742 -1.33D-05 3.77D-05 1.58D-05 303.1
4.93D-06 4.94D-06
d= 0,ls=0.5,diis 169 -571.6635112307 4.35D-08 5.90D-05 1.77D-05 304.8
3.70D-06 5.53D-06
d= 0,ls=0.5,diis 170 -571.6635056289 5.60D-06 5.32D-05 1.81D-05 306.6
3.32D-06 5.94D-06
d= 0,ls=0.5,diis 171 -571.6635011556 4.47D-06 1.61D-05 1.79D-05 308.3
3.80D-06 5.93D-06
d= 0,ls=0.5,diis 172 -571.6635025753 -1.42D-06 6.48D-05 1.61D-05 310.1
5.95D-06 5.07D-06
d= 0,ls=0.5,diis 173 -571.6635086513 -6.08D-06 4.31D-05 1.56D-05 311.9
9.05D-06 4.43D-06
d= 0,ls=0.5,diis 174 -571.6635109492 -2.30D-06 9.54D-05 1.56D-05 313.7
8.12D-06 5.21D-06
d= 0,ls=0.5,diis 175 -571.6635213199 -1.04D-05 1.23D-04 1.58D-05 315.5
1.12D-05 4.21D-06
d= 0,ls=0.5,diis 176 -571.6635436748 -2.24D-05 7.44D-05 1.68D-05 317.3
9.22D-06 3.73D-06
d= 0,ls=0.5,diis 177 -571.6635594132 -1.57D-05 1.36D-04 1.87D-05 319.1
7.27D-06 4.27D-06
d= 0,ls=0.5,diis 178 -571.6635476004 1.18D-05 1.39D-04 2.20D-05 320.9
4.52D-06 7.72D-06
d= 0,ls=0.5,diis 179 -571.6635377707 9.83D-06 7.66D-05 2.20D-05 322.7
3.42D-06 8.31D-06
d= 0,ls=0.5,diis 180 -571.6635325769 5.19D-06 1.13D-04 2.08D-05 324.5
6.93D-06 7.58D-06
d= 0,ls=0.5,diis 181 -571.6635269195 5.66D-06 9.17D-05 2.13D-05 326.2
3.73D-06 8.42D-06
d= 0,ls=0.5,diis 182 -571.6635228533 4.07D-06 9.24D-05 2.04D-05 327.9
6.17D-06 8.02D-06
d= 0,ls=0.5,diis 183 -571.6635173609 5.49D-06 3.46D-05 2.02D-05 329.8
3.12D-06 7.85D-06
d= 0,ls=0.5,diis 184 -571.6635163815 9.79D-07 8.86D-05 1.80D-05 331.6
1.18D-05 6.58D-06
d= 0,ls=0.5,diis 185 -571.6635330544 -1.67D-05 7.02D-05 1.66D-05 333.4
9.88D-06 4.54D-06
d= 0,ls=0.5,diis 186 -571.6635480183 -1.50D-05 5.35D-05 1.75D-05 335.1
6.50D-06 4.58D-06
d= 0,ls=0.5,diis 187 -571.6635547388 -6.72D-06 2.52D-05 1.90D-05 336.9
5.31D-06 5.30D-06
d= 0,ls=0.5,diis 188 -571.6635602955 -5.56D-06 2.04D-05 2.01D-05 338.6
4.34D-06 5.87D-06
d= 0,ls=0.5,diis 189 -571.6635608039 -5.08D-07 2.44D-05 2.06D-05 340.7
5.08D-06 6.15D-06
d= 0,ls=0.5,diis 190 -571.6635647584 -3.95D-06 2.59D-05 2.13D-05 342.5
2.49D-06 6.45D-06
d= 0,ls=0.5,diis 191 -571.6635677707 -3.01D-06 2.38D-05 2.22D-05 344.3
1.90D-06 6.72D-06
d= 0,ls=0.5,diis 192 -571.6635699478 -2.18D-06 2.73D-05 2.32D-05 346.1
3.24D-06 7.48D-06
d= 0,ls=0.5,diis 193 -571.6635677087 2.24D-06 3.78D-05 2.40D-05 348.0
3.21D-06 7.94D-06
d= 0,ls=0.5,diis 194 -571.6635656492 2.06D-06 1.20D-05 2.40D-05 349.9
2.42D-06 7.92D-06
d= 0,ls=0.5,diis 195 -571.6635641019 1.55D-06 1.45D-04 2.34D-05 351.7
7.74D-06 7.65D-06
d= 0,ls=0.5,diis 196 -571.6635887072 -2.46D-05 7.13D-05 2.30D-05 353.5
6.71D-06 5.83D-06
d= 0,ls=0.5,diis 197 -571.6635822069 6.50D-06 6.30D-05 2.79D-05 355.4
7.19D-06 9.78D-06
d= 0,ls=0.5,diis 198 -571.6635863314 -4.12D-06 1.37D-04 2.60D-05 357.1
1.51D-05 8.78D-06
d= 0,ls=0.5,diis 199 -571.6636183568 -3.20D-05 4.08D-05 2.42D-05 358.9
7.17D-06 5.45D-06
d= 0,ls=0.5,diis 200 -571.6636211452 -2.79D-06 8.90D-05 2.73D-05 360.6
4.66D-06 8.24D-06
d= 0,ls=0.5,diis 201 -571.6636132183 7.93D-06 8.68D-05 2.83D-05 362.4
3.55D-06 9.41D-06
d= 0,ls=0.5,diis 202 -571.6636076137 5.60D-06 4.58D-05 2.76D-05 364.2
3.58D-06 9.15D-06
d= 0,ls=0.5,diis 203 -571.6636092722 -1.66D-06 4.86D-05 2.63D-05 365.9
3.00D-06 8.20D-06
d= 0,ls=0.5,diis 204 -571.6636108345 -1.56D-06 3.96D-05 2.63D-05 367.7
5.27D-06 8.33D-06
d= 0,ls=0.5,diis 205 -571.6636172322 -6.40D-06 3.83D-05 2.79D-05 369.5
5.55D-06 9.21D-06
d= 0,ls=0.5,diis 206 -571.6636253351 -8.10D-06 1.35D-04 2.85D-05 371.2
1.58D-05 9.33D-06
d= 0,ls=0.5,diis 207 -571.6636594525 -3.41D-05 1.05D-04 2.66D-05 373.1
1.18D-05 5.83D-06
d= 0,ls=0.5,diis 208 -571.6636873707 -2.79D-05 1.40D-04 2.95D-05 374.9
7.67D-06 6.43D-06
d= 0,ls=0.5,diis 209 -571.6636646870 2.27D-05 1.93D-04 3.29D-05 376.7
6.00D-06 1.14D-05
d= 0,ls=0.5,diis 210 -571.6636308623 3.38D-05 1.69D-04 3.22D-05 378.4
3.49D-06 1.36D-05
d= 0,ls=0.5,diis 211 -571.6636073219 2.35D-05 1.60D-04 2.78D-05 380.3
3.66D-06 1.20D-05
d= 0,ls=0.5,diis 212 -571.6635891585 1.82D-05 1.87D-04 2.40D-05 382.1
1.01D-05 1.08D-05
d= 0,ls=0.5,diis 213 -571.6635758383 1.33D-05 1.67D-04 2.02D-05 383.8
1.03D-05 9.80D-06
d= 0,ls=0.5,diis 214 -571.6635685788 7.26D-06 1.58D-04 1.70D-05 385.6
1.32D-05 8.71D-06
d= 0,ls=0.5,diis 215 -571.6635671979 1.38D-06 1.24D-04 1.42D-05 387.3
1.21D-05 7.71D-06
d= 0,ls=0.5,diis 216 -571.6635701974 -3.00D-06 1.14D-04 1.25D-05 389.2
1.47D-05 7.20D-06
d= 0,ls=0.5,diis 217 -571.6635777816 -7.58D-06 9.35D-05 1.13D-05 390.9
2.07D-05 6.90D-06
d= 0,ls=0.5,diis 218 -571.6635955344 -1.78D-05 8.88D-05 1.00D-05 392.7
1.93D-05 6.23D-06
d= 0,ls=0.5,diis 219 -571.6636137705 -1.82D-05 9.45D-05 1.02D-05 394.5
1.18D-05 6.47D-06
d= 0,ls=0.5,diis 220 -571.6636235166 -9.75D-06 8.42D-05 1.30D-05 396.3
9.82D-06 8.88D-06
d= 0,ls=0.5,diis 221 -571.6636336147 -1.01D-05 6.30D-05 1.50D-05 398.1
8.23D-06 1.03D-05
d= 0,ls=0.5,diis 222 -571.6636420400 -8.43D-06 4.89D-05 1.96D-05 399.8
6.09D-06 1.39D-05
d= 0,ls=0.5,diis 223 -571.6636493033 -7.26D-06 4.48D-05 2.31D-05 401.5
4.81D-06 1.65D-05
d= 0,ls=0.5,diis 224 -571.6636549704 -5.67D-06 4.73D-05 2.74D-05 403.4
2.89D-06 1.94D-05
d= 0,ls=0.5,diis 225 -571.6636610470 -6.08D-06 1.01D-04 3.02D-05 405.1
9.64D-06 2.13D-05
d= 0,ls=0.5,diis 226 -571.6636786563 -1.76D-05 8.93D-05 2.15D-05 406.9
9.30D-06 1.40D-05
d= 0,ls=0.5,diis 227 -571.6636957520 -1.71D-05 6.83D-05 2.01D-05 409.1
4.58D-06 1.26D-05
d= 0,ls=0.5,diis 228 -571.6637022647 -6.51D-06 7.15D-05 2.55D-05 410.8
2.62D-06 1.66D-05
d= 0,ls=0.5,diis 229 -571.6637068801 -4.62D-06 2.25D-05 2.90D-05 412.6
1.92D-06 1.92D-05
d= 0,ls=0.5,diis 230 -571.6637091979 -2.32D-06 1.07D-04 3.29D-05 414.4
1.42D-05 2.21D-05
d= 0,ls=0.5,diis 231 -571.6637222183 -1.30D-05 7.49D-05 2.60D-05 416.2
9.05D-06 1.70D-05
d= 0,ls=0.5,diis 232 -571.6637312475 -9.03D-06 7.85D-05 2.95D-05 418.0
1.13D-05 1.99D-05
d= 0,ls=0.5,diis 233 -571.6637456964 -1.44D-05 8.83D-05 2.71D-05 419.9
1.35D-05 1.80D-05
d= 0,ls=0.5,diis 234 -571.6637685352 -2.28D-05 9.01D-05 2.25D-05 421.7
8.53D-06 1.36D-05
d= 0,ls=0.5,diis 235 -571.6637864470 -1.79D-05 5.47D-05 2.52D-05 423.4
7.05D-06 1.52D-05
d= 0,ls=0.5,diis 236 -571.6638014237 -1.50D-05 7.40D-05 2.79D-05 425.2
3.94D-06 1.70D-05
d= 0,ls=0.5,diis 237 -571.6638089581 -7.53D-06 4.44D-05 3.45D-05 427.0
3.11D-06 2.19D-05
d= 0,ls=0.5,diis 238 -571.6638147438 -5.79D-06 8.96D-05 4.00D-05 428.8
1.34D-05 2.64D-05
d= 0,ls=0.5,diis 239 -571.6638325109 -1.78D-05 8.70D-05 3.42D-05 430.5
1.23D-05 2.18D-05
d= 0,ls=0.5,diis 240 -571.6638513093 -1.88D-05 9.96D-05 3.25D-05 432.3
1.16D-05 2.06D-05
d= 0,ls=0.5,diis 241 -571.6638699499 -1.86D-05 7.17D-05 3.65D-05 434.1
1.24D-05 2.35D-05
d= 0,ls=0.5,diis 242 -571.6638902905 -2.03D-05 6.11D-05 3.90D-05 435.9
1.05D-05 2.54D-05
d= 0,ls=0.5,diis 243 -571.6639087658 -1.85D-05 6.99D-05 4.39D-05 437.7
1.06D-05 2.92D-05
d= 0,ls=0.5,diis 244 -571.6639284063 -1.96D-05 6.71D-05 4.59D-05 439.6
7.90D-06 3.07D-05
d= 0,ls=0.5,diis 245 -571.6639467215 -1.83D-05 6.58D-05 5.36D-05 441.3
1.10D-05 3.64D-05
d= 0,ls=0.5,diis 246 -571.6639696903 -2.30D-05 1.47D-04 5.94D-05 443.2
8.43D-06 4.04D-05
d= 0,ls=0.5,diis 247 -571.6639962162 -2.65D-05 4.05D-05 6.57D-05 445.0
1.71D-05 4.42D-05
d= 0,ls=0.5,diis 248 -571.6639796178 1.66D-05 3.63D-05 1.25D-04 446.9
5.79D-06 9.33D-05
d= 0,ls=0.5,diis 249 -571.6639858093 -6.19D-06 6.27D-05 1.24D-04 448.7
1.17D-05 9.09D-05
d= 0,ls=0.5,diis 250 -571.6639813300 4.48D-06 6.21D-05 1.37D-04 450.4
1.35D-05 1.02D-04
d= 0,ls=0.5,diis 251 -571.6639723259 9.00D-06 4.40D-05 1.46D-04 452.2
1.03D-05 1.09D-04
d= 0,ls=0.5,diis 252 -571.6639558664 1.65D-05 1.21D-04 1.88D-04 454.0
3.62D-05 1.43D-04
d= 0,ls=0.5,diis 253 -571.6640201481 -6.43D-05 1.56D-04 7.40D-05 455.7
3.62D-05 4.90D-05
d= 0,ls=0.5,diis 254 -571.6640804944 -6.03D-05 1.38D-04 4.92D-05 457.6
2.82D-05 2.90D-05
d= 0,ls=0.5,diis 255 -571.6641284869 -4.80D-05 7.87D-05 5.31D-05 459.3
1.58D-05 3.26D-05
d= 0,ls=0.5,diis 256 -571.6641540475 -2.56D-05 1.15D-04 8.44D-05 461.1
1.08D-05 5.96D-05
d= 0,ls=0.5,diis 257 -571.6641793394 -2.53D-05 1.77D-04 1.04D-04 462.9
6.79D-05 7.53D-05
d= 0,ls=0.5,diis 258 -571.6640428887 1.36D-04 1.25D-04 4.16D-04 464.7
3.69D-05 3.42D-04
d= 0,ls=0.5,diis 259 -571.6640572267 -1.43D-05 1.46D-04 2.13D-04 466.5
3.72D-05 1.65D-04
d= 0,ls=0.5,diis 260 -571.6640035562 5.37D-05 6.97D-05 2.65D-04 468.2
3.03D-05 2.11D-04
d= 0,ls=0.5,diis 261 -571.6639758936 2.77D-05 1.38D-04 2.50D-04 470.1
2.60D-05 1.96D-04
d= 0,ls=0.5,diis 262 -571.6639699640 5.93D-06 9.51D-05 1.85D-04 471.8
1.92D-05 1.41D-04
d= 0,ls=0.5,diis 263 -571.6639919231 -2.20D-05 1.62D-04 1.11D-04 473.6
2.55D-05 8.01D-05
d= 0,ls=0.5,diis 264 -571.6639745123 1.74D-05 1.48D-04 1.42D-04 475.4
3.53D-05 1.07D-04
d= 0,ls=0.5,diis 265 -571.6640425952 -6.81D-05 1.23D-04 6.33D-05 477.2
2.29D-05 3.82D-05
d= 0,ls=0.5,diis 266 -571.6640942354 -5.16D-05 1.55D-04 5.42D-05 479.0
2.05D-05 3.02D-05
d= 0,ls=0.5,diis 267 -571.6641551188 -6.09D-05 1.58D-04 3.90D-05 480.9
1.07D-05 1.43D-05
d= 0,ls=0.5,diis 268 -571.6642046566 -4.95D-05 8.17D-05 4.46D-05 482.7
1.38D-05 1.74D-05
d= 0,ls=0.5,diis 269 -571.6642272377 -2.26D-05 9.28D-05 8.13D-05 484.5
1.02D-05 5.28D-05
d= 0,ls=0.5,diis 270 -571.6642630534 -3.58D-05 8.38D-05 9.08D-05 486.3
8.27D-06 6.03D-05
d= 0,ls=0.5,diis 271 -571.6642961429 -3.31D-05 1.01D-04 1.04D-04 488.1
3.13D-05 7.13D-05
d= 0,ls=0.5,diis 272 -571.6642507980 4.53D-05 1.03D-04 3.04D-04 489.8
2.26D-05 2.48D-04
d= 0,ls=0.5,diis 273 -571.6641963437 5.45D-05 8.08D-05 4.67D-04 491.6
1.32D-05 3.84D-04
d= 0,ls=0.5,diis 274 -571.6641644066 3.19D-05 1.45D-04 5.19D-04 493.4
7.66D-06 4.24D-04
d= 0,ls=0.5,diis 275 -571.6641517137 1.27D-05 1.08D-04 5.13D-04 495.2
4.63D-06 4.16D-04
d= 0,ls=0.5,diis 276 -571.6641456725 6.04D-06 7.60D-05 4.94D-04 496.9
5.94D-06 3.98D-04
d= 0,ls=0.5,diis 277 -571.6641292981 1.64D-05 1.54D-04 5.19D-04 498.8
1.81D-05 4.18D-04
d= 0,ls=0.5,diis 278 -571.6641730641 -4.38D-05 6.10D-05 3.63D-04 500.5
7.14D-06 2.83D-04
d= 0,ls=0.5,diis 279 -571.6641899181 -1.69D-05 7.82D-05 3.48D-04 502.3
1.38D-05 2.71D-04
d= 0,ls=0.5,diis 280 -571.6641580901 3.18D-05 2.02D-04 4.82D-04 504.1
6.02D-05 3.85D-04
d= 0,ls=0.5,diis 281 -571.6643159059 -1.58D-04 1.95D-04 9.89D-05 505.8
3.92D-05 6.05D-05
d= 0,ls=0.5,diis 282 -571.6644203699 -1.04D-04 1.81D-04 5.85D-05 507.5
2.83D-05 2.55D-05
d= 0,ls=0.5,diis 283 -571.6645096328 -8.93D-05 2.15D-04 6.04D-05 509.4
1.41D-05 2.57D-05
d= 0,ls=0.5,diis 284 -571.6645634811 -5.38D-05 1.49D-04 9.88D-05 511.1
2.15D-05 5.96D-05
d= 0,ls=0.5,diis 285 -571.6646419340 -7.85D-05 1.36D-04 8.47D-05 512.9
1.61D-05 4.70D-05
d= 0,ls=0.5,diis 286 -571.6647110812 -6.91D-05 1.10D-04 9.86D-05 514.7
5.45D-05 5.94D-05
d= 0,ls=0.5,diis 287 -571.6646107432 1.00D-04 3.30D-04 5.28D-04 516.5
7.96D-05 4.53D-04
d= 0,ls=0.5,diis 288 -571.6643312160 2.80D-04 2.68D-04 1.54D-03 518.3
3.86D-05 1.33D-03
d= 0,ls=0.5,diis 289 -571.6642356400 9.56D-05 1.74D-04 1.61D-03 520.1
2.65D-05 1.35D-03
d= 0,ls=0.5,diis 290 -571.6641820245 5.36D-05 1.19D-04 1.58D-03 521.9
2.17D-05 1.31D-03
d= 0,ls=0.5,diis 291 -571.6641281144 5.39D-05 9.66D-05 1.60D-03 523.7
1.48D-05 1.32D-03
d= 0,ls=0.5,diis 292 -571.6640808816 4.72D-05 1.19D-04 1.63D-03 525.4
1.04D-05 1.34D-03
d= 0,ls=0.5,diis 293 -571.6640910861 -1.02D-05 1.31D-04 1.40D-03 527.2
6.55D-06 1.14D-03
d= 0,ls=0.5,diis 294 -571.6640769805 1.41D-05 4.62D-05 1.34D-03 529.0
1.54D-05 1.08D-03
d= 0,ls=0.5,diis 295 -571.6641272073 -5.02D-05 3.23D-04 1.06D-03 530.8
1.03D-04 8.46D-04
d= 0,ls=0.5,diis 296 -571.6644333230 -3.06D-04 3.17D-04 1.16D-04 532.6
5.85D-05 6.77D-05
d= 0,ls=0.5,diis 297 -571.6645691297 -1.36D-04 2.43D-04 6.09D-05 534.3
4.37D-05 2.31D-05
d= 0,ls=0.5,diis 298 -571.6646854699 -1.16D-04 1.81D-04 5.82D-05 536.1
2.63D-05 1.92D-05
d= 0,ls=0.5,diis 299 -571.6647656689 -8.02D-05 1.77D-04 9.02D-05 537.8
2.64D-05 4.96D-05
d= 0,ls=0.5,diis 300 -571.6648602085 -9.45D-05 1.58D-04 8.72D-05 539.6
1.94D-05 4.60D-05
d= 0,ls=0.5,diis 301 -571.6649416375 -8.14D-05 1.32D-04 1.07D-04 541.3
1.43D-05 6.40D-05
d= 0,ls=0.5,diis 302 -571.6650058584 -6.42D-05 1.61D-04 1.57D-04 543.1
1.98D-05 1.10D-04
d= 0,ls=0.5,diis 303 -571.6650875646 -8.17D-05 1.63D-04 1.73D-04 544.9
5.76D-05 1.22D-04
d= 0,ls=0.5,diis 304 -571.6649646539 1.23D-04 2.55D-04 7.61D-04 546.7
6.31D-05 6.53D-04
d= 0,ls=0.5,diis 305 -571.6647582665 2.06D-04 1.37D-04 1.47D-03 548.4
3.27D-05 1.27D-03
d= 0,ls=0.5,diis 306 -571.6646864680 7.18D-05 2.01D-04 1.53D-03 550.2
4.13D-05 1.29D-03
d= 0,ls=0.5,diis 307 -571.6645604957 1.26D-04 1.39D-04 1.83D-03 552.0
2.98D-05 1.54D-03
d= 0,ls=0.5,diis 308 -571.6644792374 8.13D-05 1.06D-04 1.92D-03 553.8
4.41D-05 1.61D-03
d= 0,ls=0.5,diis 309 -571.6646654158 -1.86D-04 1.20D-04 1.02D-03 555.6
3.74D-05 8.26D-04
d= 0,ls=0.5,diis 310 -571.6648057717 -1.40D-04 1.28D-04 6.44D-04 557.4
2.16D-05 5.10D-04
d= 0,ls=0.5,diis 311 -571.6648845114 -7.87D-05 5.10D-05 5.77D-04 559.2
1.61D-05 4.59D-04
d= 0,ls=0.5,diis 312 -571.6648578462 2.67D-05 3.31D-04 8.40D-04 560.9
9.73D-05 6.91D-04
d= 0,ls=0.5,diis 313 -571.6651523081 -2.94D-04 2.70D-04 1.45D-04 562.7
6.04D-05 8.48D-05
d= 0,ls=0.5,diis 314 -571.6653279356 -1.76D-04 2.06D-04 9.93D-05 564.5
4.17D-05 4.57D-05
d= 0,ls=0.5,diis 315 -571.6653408985 -1.30D-05 2.92D-04 4.36D-04 566.2
6.02D-05 3.47D-04
d= 0,ls=0.5,diis 316 -571.6655453131 -2.04D-04 2.06D-04 1.36D-04 568.0
2.64D-05 7.84D-05
d= 0,ls=0.5,diis 317 -571.6656568473 -1.12D-04 2.54D-04 1.97D-04 569.8
3.52D-05 1.37D-04
d= 0,ls=0.5,diis 318 -571.6658060285 -1.49D-04 2.13D-04 1.62D-04 571.6
3.76D-05 1.02D-04
d= 0,ls=0.5,diis 319 -571.6657803697 2.57D-05 2.28D-04 6.08D-04 573.4
1.60D-05 5.11D-04
d= 0,ls=0.5,diis 320 -571.6657805937 -2.24D-07 1.50D-04 8.54D-04 575.3
3.28D-05 7.17D-04
d= 0,ls=0.5,diis 321 -571.6656706520 1.10D-04 1.03D-04 1.49D-03 577.1
1.10D-05 1.26D-03
d= 0,ls=0.5,diis 322 -571.6656767251 -6.07D-06 8.84D-05 1.55D-03 578.8
4.58D-05 1.29D-03
d= 0,ls=0.5,diis 323 -571.6654600877 2.17D-04 1.40D-04 2.55D-03 580.6
6.37D-05 2.15D-03
d= 0,ls=0.5,diis 324 -571.6651056765 3.54D-04 1.90D-04 4.01D-03 582.4
2.50D-05 3.37D-03
d= 0,ls=0.5,diis 325 -571.6650706990 3.50D-05 2.55D-04 3.84D-03 584.2
2.44D-05 3.18D-03
d= 0,ls=0.5,diis 326 -571.6649596916 1.11D-04 4.26D-04 4.16D-03 586.0
1.58D-04 3.44D-03
d= 0,ls=0.5,diis 327 -571.6657984913 -8.39D-04 3.06D-04 6.50D-04 587.8
7.48D-05 4.83D-04
d= 0,ls=0.5,diis 328 -571.6660515031 -2.53D-04 2.56D-04 3.72D-04 589.6
6.43D-05 2.74D-04
d= 0,ls=0.5,diis 329 -571.6662560119 -2.05D-04 2.40D-04 2.49D-04 591.4
5.36D-05 1.77D-04
d= 0,ls=0.5,diis 330 -571.6664290073 -1.73D-04 2.11D-04 2.27D-04 593.2
3.95D-05 1.62D-04
d= 0,ls=0.5,diis 331 -571.6665603695 -1.31D-04 2.72D-04 3.03D-04 595.0
6.96D-05 2.33D-04
d= 0,ls=0.5,diis 332 -571.6667809376 -2.21D-04 2.53D-04 1.32D-04 596.8
4.14D-05 7.95D-05
d= 0,ls=0.5,diis 333 -571.6669290186 -1.48D-04 2.57D-04 1.96D-04 598.6
4.87D-05 1.42D-04
d= 0,ls=0.5,diis 334 -571.6671036519 -1.75D-04 2.48D-04 1.67D-04 600.4
4.98D-05 1.17D-04
d= 0,ls=0.5,diis 335 -571.6672765168 -1.73D-04 2.90D-04 1.55D-04 602.2
6.52D-05 1.09D-04
d= 0,ls=0.5,diis 336 -571.6674832390 -2.07D-04 1.98D-04 9.11D-05 604.0
3.48D-05 4.89D-05
d= 0,ls=0.5,diis 337 -571.6675694640 -8.62D-05 1.70D-04 2.96D-04 605.7
2.62D-05 2.47D-04
d= 0,ls=0.5,diis 338 -571.6676439169 -7.45D-05 1.48D-04 4.46D-04 607.6
2.08D-05 3.81D-04
d= 0,ls=0.5,diis 339 -571.6676835992 -3.97D-05 2.84D-04 6.43D-04 609.3
8.60D-05 5.58D-04
d= 0,ls=0.5,diis 340 -571.6679562374 -2.73D-04 2.51D-04 1.60D-04 611.1
6.06D-05 1.23D-04
d= 0,ls=0.5,diis 341 -571.6681339544 -1.78D-04 2.98D-04 1.59D-04 612.9
7.99D-05 1.25D-04
d= 0,ls=0.5,diis 342 -571.6683563171 -2.22D-04 2.81D-04 7.20D-05 614.7
8.12D-05 4.75D-05
d= 0,ls=0.5,diis 343 -571.6685672654 -2.11D-04 2.42D-04 6.45D-05 616.4
5.80D-05 3.94D-05
d= 0,ls=0.5,diis 344 -571.6687361979 -1.69D-04 2.25D-04 7.54D-05 618.2
5.43D-05 5.96D-05
d= 0,ls=0.5,diis 345 -571.6688907695 -1.55D-04 2.02D-04 1.06D-04 619.9
4.68D-05 9.34D-05
d= 0,ls=0.5,diis 346 -571.6690194720 -1.29D-04 1.86D-04 1.75D-04 621.7
4.27D-05 1.60D-04
d= 0,ls=0.5,diis 347 -571.6691375815 -1.18D-04 1.70D-04 2.30D-04 623.4
3.88D-05 2.09D-04
d= 0,ls=0.5,diis 348 -571.6692413940 -1.04D-04 1.41D-04 2.97D-04 625.2
2.95D-05 2.68D-04
d= 0,ls=0.5,diis 349 -571.6693054044 -6.40D-05 1.19D-04 4.35D-04 627.0
1.81D-05 3.88D-04
d= 0,ls=0.5,diis 350 -571.6693045922 8.12D-07 1.05D-04 6.76D-04 628.9
1.44D-05 5.95D-04
d= 0,ls=0.5,diis 351 -571.6692683183 3.63D-05 1.92D-04 1.00D-03 630.6
2.99D-05 8.63D-04
d= 0,ls=0.5,diis 352 -571.6691241094 1.44D-04 1.63D-04 1.54D-03 632.6
2.86D-05 1.31D-03
d= 0,ls=0.5,diis 353 -571.6689864473 1.38D-04 1.36D-04 2.01D-03 634.3
2.30D-05 1.69D-03
d= 0,ls=0.5,diis 354 -571.6688906740 9.58D-05 1.29D-04 2.30D-03 636.2
1.70D-05 1.90D-03
d= 0,ls=0.5,diis 355 -571.6688752283 1.54D-05 1.43D-04 2.22D-03 637.9
5.24D-05 1.83D-03
d= 0,ls=0.5,diis 356 -571.6691171623 -2.42D-04 8.23D-05 1.29D-03 639.9
2.14D-05 1.05D-03
d= 0,ls=0.5,diis 357 -571.6691597845 -4.26D-05 2.37D-04 1.40D-03 641.6
9.82D-05 1.16D-03
d= 0,ls=0.5,diis 358 -571.6695041453 -3.44D-04 2.26D-04 2.73D-04 643.4
9.02D-05 2.41D-04
d= 0,ls=0.5,diis 359 -571.6697121122 -2.08D-04 2.27D-04 4.88D-05 645.2
6.79D-05 6.91D-05
d= 0,ls=0.5,diis 360 -571.6698344294 -1.22D-04 2.43D-04 4.23D-05 647.3
8.94D-05 6.43D-05
d= 0,ls=0.5,diis 361 -571.6699786335 -1.44D-04 2.15D-04 1.40D-04 649.0
7.33D-05 1.36D-04
d= 0,ls=0.5,diis 362 -571.6701155006 -1.37D-04 1.73D-04 1.53D-04 650.8
6.61D-05 1.45D-04
d= 0,ls=0.5,diis 363 -571.6702599464 -1.44D-04 1.36D-04 9.00D-05 652.6
5.64D-05 1.03D-04
d= 0,ls=0.5,diis 364 -571.6703898870 -1.30D-04 1.44D-04 3.49D-05 654.4
4.43D-05 7.42D-05
d= 0,ls=0.5,diis 365 -571.6704713083 -8.14D-05 1.36D-04 8.39D-05 656.2
3.37D-05 1.30D-04
d= 0,ls=0.5,diis 366 -571.6705171364 -4.58D-05 1.01D-04 2.08D-04 658.0
2.68D-05 2.36D-04
d= 0,ls=0.5,diis 367 -571.6705377081 -2.06D-05 9.63D-05 3.70D-04 659.7
2.66D-05 3.67D-04
d= 0,ls=0.5,diis 368 -571.6705888970 -5.12D-05 6.76D-05 4.04D-04 661.5
2.22D-05 3.89D-04
d= 0,ls=0.5,diis 369 -571.6706210208 -3.21D-05 1.03D-04 4.89D-04 663.3
4.52D-05 4.57D-04
d= 0,ls=0.5,diis 370 -571.6704432934 1.78D-04 4.66D-05 1.21D-03 665.2
1.58D-05 1.03D-03
d= 0,ls=0.5,diis 371 -571.6703994210 4.39D-05 1.57D-04 1.29D-03 667.0
5.06D-05 1.08D-03
d= 0,ls=0.5,diis 372 -571.6705762534 -1.77D-04 1.35D-04 7.04D-04 668.8
2.90D-05 5.95D-04
d= 0,ls=0.5,diis 373 -571.6706430392 -6.68D-05 1.31D-04 6.61D-04 670.5
3.04D-05 5.69D-04
d= 0,ls=0.5,diis 374 -571.6707131626 -7.01D-05 5.96D-05 6.11D-04 672.3
1.65D-05 5.33D-04
d= 0,ls=0.5,diis 375 -571.6707157586 -2.60D-06 4.93D-05 7.85D-04 674.1
1.52D-05 6.72D-04
d= 0,ls=0.5,diis 376 -571.6707340345 -1.83D-05 4.75D-05 8.60D-04 675.8
1.50D-05 7.28D-04
d= 0,ls=0.5,diis 377 -571.6707562754 -2.22D-05 9.46D-05 9.10D-04 677.6
3.49D-05 7.66D-04
d= 0,ls=0.5,diis 378 -571.6708555132 -9.92D-05 1.19D-04 7.88D-04 679.4
5.79D-05 6.74D-04
d= 0,ls=0.5,diis 379 -571.6710328564 -1.77D-04 1.13D-04 4.85D-04 681.2
5.99D-05 4.43D-04
d= 0,ls=0.5,diis 380 -571.6711897259 -1.57D-04 7.58D-05 3.41D-04 683.0
4.64D-05 3.40D-04
d= 0,ls=0.5,diis 381 -571.6712926307 -1.03D-04 5.21D-05 3.15D-04 684.8
2.67D-05 3.24D-04
d= 0,ls=0.5,diis 382 -571.6713101263 -1.75D-05 6.36D-05 4.82D-04 686.6
1.41D-05 4.59D-04
d= 0,ls=0.5,diis 383 -571.6712936206 1.65D-05 1.67D-04 6.23D-04 688.4
1.64D-05 5.66D-04
d= 0,ls=0.5,diis 384 -571.6712656349 2.80D-05 1.18D-04 8.51D-04 690.2
8.24D-06 7.44D-04
d= 0,ls=0.5,diis 385 -571.6712637851 1.85D-06 2.61D-04 9.20D-04 691.9
7.61D-05 7.93D-04
d= 0,ls=0.5,diis 386 -571.6715056530 -2.42D-04 2.83D-04 2.58D-04 693.7
5.71D-05 2.76D-04
d= 0,ls=0.5,diis 387 -571.6716383893 -1.33D-04 2.06D-04 1.55D-04 695.5
4.75D-05 2.05D-04
d= 0,ls=0.5,diis 388 -571.6717409356 -1.03D-04 1.29D-04 1.38D-04 697.3
3.22D-05 1.96D-04
d= 0,ls=0.5,diis 389 -571.6718002183 -5.93D-05 6.39D-05 1.76D-04 699.1
1.66D-05 2.28D-04
d= 0,ls=0.5,diis 390 -571.6718129850 -1.28D-05 4.19D-05 2.41D-04 700.9
9.94D-06 2.78D-04
d= 0,ls=0.5,diis 391 -571.6718102863 2.70D-06 1.08D-04 2.83D-04 702.7
3.88D-05 3.09D-04
d= 0,ls=0.5,diis 392 -571.6719116183 -1.01D-04 4.48D-05 1.99D-04 704.5
1.51D-05 2.46D-04
d= 0,ls=0.5,diis 393 -571.6719296624 -1.80D-05 7.58D-05 2.34D-04 706.3
2.77D-05 2.73D-04
d= 0,ls=0.5,diis 394 -571.6719953935 -6.57D-05 1.53D-04 2.23D-04 708.1
7.85D-05 2.67D-04
d= 0,ls=0.5,diis 395 -571.6722039655 -2.09D-04 1.02D-04 1.01D-04 709.9
7.17D-05 1.78D-04
d= 0,ls=0.5,diis 396 -571.6723814081 -1.77D-04 7.19D-05 7.51D-05 711.7
5.40D-05 1.63D-04
d= 0,ls=0.5,diis 397 -571.6725034555 -1.22D-04 1.18D-04 9.56D-05 713.4
2.36D-05 1.80D-04
d= 0,ls=0.5,diis 398 -571.6725234669 -2.00D-05 2.17D-04 1.54D-04 715.3
1.77D-05 2.21D-04
d= 0,ls=0.5,diis 399 -571.6724909982 3.25D-05 6.59D-05 2.09D-04 717.0
3.62D-05 2.56D-04
d= 0,ls=0.5,diis 400 -571.6725892436 -9.82D-05 5.03D-05 1.29D-04 718.8
3.71D-05 1.99D-04
d= 0,ls=0.5,diis 401 -571.6726841511 -9.49D-05 7.37D-05 9.72D-05 720.6
4.07D-05 1.76D-04
d= 0,ls=0.5,diis 402 -571.6727824676 -9.83D-05 4.89D-05 8.83D-05 722.7
3.67D-05 1.71D-04
d= 0,ls=0.5,diis 403 -571.6728699187 -8.75D-05 5.07D-05 9.22D-05 724.5
3.48D-05 1.76D-04
d= 0,ls=0.5,diis 404 -571.6729530161 -8.31D-05 4.41D-05 9.15D-05 726.3
3.49D-05 1.77D-04
d= 0,ls=0.5,diis 405 -571.6730380977 -8.51D-05 2.75D-05 8.43D-05 728.1
2.55D-05 1.72D-04
d= 0,ls=0.5,diis 406 -571.6730926334 -5.45D-05 6.39D-05 9.91D-05 729.9
4.39D-05 1.83D-04
d= 0,ls=0.5,diis 407 -571.6732074204 -1.15D-04 6.27D-05 6.98D-05 731.6
3.27D-05 1.64D-04
d= 0,ls=0.5,diis 408 -571.6732867422 -7.93D-05 4.07D-05 7.88D-05 733.4
1.39D-05 1.71D-04
d= 0,ls=0.5,diis 409 -571.6732934750 -6.73D-06 5.82D-05 1.13D-04 735.2
1.22D-05 1.93D-04
d= 0,ls=0.5,diis 410 -571.6732595560 3.39D-05 4.60D-05 1.46D-04 737.0
1.91D-05 2.13D-04
d= 0,ls=0.5,diis 411 -571.6733144789 -5.49D-05 5.05D-05 1.11D-04 738.7
1.74D-05 1.90D-04
d= 0,ls=0.5,diis 412 -571.6733578626 -4.34D-05 3.82D-05 1.13D-04 740.5
1.57D-05 1.94D-04
d= 0,ls=0.5,diis 413 -571.6733978761 -4.00D-05 3.53D-05 1.12D-04 742.3
1.34D-05 1.93D-04
d= 0,ls=0.5,diis 414 -571.6734303874 -3.25D-05 1.64D-04 1.15D-04 744.0
1.04D-05 1.95D-04
d= 0,ls=0.5,diis 415 -571.6734111811 1.92D-05 2.14D-04 1.55D-04 745.8
2.92D-05 2.21D-04
d= 0,ls=0.5,diis 416 -571.6734952777 -8.41D-05 1.92D-04 1.29D-04 747.6
2.23D-05 2.07D-04
d= 0,ls=0.5,diis 417 -571.6735504137 -5.51D-05 1.15D-04 1.54D-04 749.5
2.92D-05 2.28D-04
d= 0,ls=0.5,diis 418 -571.6736317716 -8.14D-05 1.37D-04 1.47D-04 751.3
2.51D-05 2.25D-04
d= 0,ls=0.5,diis 419 -571.6736967240 -6.50D-05 2.77D-04 1.59D-04 753.1
7.83D-05 2.34D-04
d= 0,ls=0.5,diis 420 -571.6734265649 2.70D-04 1.66D-04 4.50D-04 754.9
5.23D-05 4.36D-04
d= 0,ls=0.5,diis 421 -571.6732680761 1.58D-04 1.20D-04 4.91D-04 756.6
4.78D-05 4.58D-04
d= 0,ls=0.5,diis 422 -571.6734324748 -1.64D-04 9.83D-05 2.49D-04 758.4
1.41D-05 2.93D-04
d= 0,ls=0.5,diis 423 -571.6734055488 2.69D-05 8.41D-04 3.51D-04 760.3
4.35D-05 3.69D-04
d= 0,ls=0.5,diis 424 -571.6735124019 -1.07D-04 5.57D-04 2.33D-04 762.1
3.46D-05 2.90D-04
d= 0,ls=0.5,diis 425 -571.6736061795 -9.38D-05 2.42D-04 2.02D-04 763.8
2.96D-05 2.67D-04
d= 0,ls=0.5,diis 426 -571.6736870299 -8.09D-05 1.78D-04 1.97D-04 765.6
2.73D-05 2.63D-04
d= 0,ls=0.5,diis 427 -571.6737582218 -7.12D-05 1.22D-04 2.08D-04 767.4
3.52D-05 2.71D-04
d= 0,ls=0.5,diis 428 -571.6738570635 -9.88D-05 6.83D-04 1.99D-04 769.1
1.14D-04 2.66D-04
d= 0,ls=0.5,diis 429 -571.6741944761 -3.37D-04 3.74D-04 8.20D-05 770.8
1.03D-04 1.97D-04
d= 0,ls=0.5,diis 430 -571.6744914528 -2.97D-04 3.74D-04 4.77D-05 772.6
8.83D-05 1.75D-04
d= 0,ls=0.5,diis 431 -571.6747368909 -2.45D-04 2.05D-04 4.85D-05 774.4
6.93D-05 1.76D-04
d= 0,ls=0.5,diis 432 -571.6749216561 -1.85D-04 1.79D-04 5.88D-05 776.2
6.25D-05 1.82D-04
d= 0,ls=0.5,diis 433 -571.6750887406 -1.67D-04 9.67D-05 6.77D-05 778.0
4.65D-05 1.88D-04
d= 0,ls=0.5,diis 434 -571.6752034632 -1.15D-04 1.43D-04 8.88D-05 779.8
2.89D-05 2.01D-04
d= 0,ls=0.5,diis 435 -571.6751166623 8.68D-05 1.33D-04 1.84D-04 781.6
2.48D-05 2.58D-04
d= 0,ls=0.5,diis 436 -571.6750298986 8.68D-05 2.34D-04 2.23D-04 783.4
1.13D-05 2.80D-04
d= 0,ls=0.5,diis 437 -571.6750104059 1.95D-05 3.79D-04 1.94D-04 785.2
4.43D-05 2.61D-04
d= 0,ls=0.5,diis 438 -571.6751498529 -1.39D-04 4.21D-04 1.13D-04 787.0
2.69D-05 2.12D-04
d= 0,ls=0.5,diis 439 -571.6752156452 -6.58D-05 7.42D-04 1.26D-04 788.8
1.68D-05 2.22D-04
d= 0,ls=0.5,diis 440 -571.6751951454 2.05D-05 1.45D-04 1.79D-04 790.6
2.07D-05 2.57D-04
d= 0,ls=0.5,diis 441 -571.6752610768 -6.59D-05 2.96D-04 1.38D-04 792.4
9.96D-06 2.25D-04
d= 0,ls=0.5,diis 442 -571.6752779502 -1.69D-05 8.11D-04 1.54D-04 794.4
8.34D-05 2.36D-04
d= 0,ls=0.5,diis 443 -571.6755433292 -2.65D-04 1.22D-03 8.38D-05 796.2
7.62D-05 1.98D-04
d= 0,ls=0.5,diis 444 -571.6757645987 -2.21D-04 9.57D-04 1.17D-04 798.1
6.50D-05 2.24D-04
d= 0,ls=0.5,diis 445 -571.6759638979 -1.99D-04 3.58D-04 1.21D-04 799.8
9.50D-05 2.25D-04
d= 0,ls=0.5,diis 446 -571.6762639770 -3.00D-04 6.52D-04 5.88D-05 801.6
8.61D-05 1.91D-04
d= 0,ls=0.5,diis 447 -571.6765232861 -2.59D-04 3.30D-04 6.97D-05 803.4
3.01D-05 2.00D-04
d= 0,ls=0.5,diis 448 -571.6765415295 -1.82D-05 1.70D-04 1.38D-04 805.2
2.44D-05 2.38D-04
d= 0,ls=0.5,diis 449 -571.6765953733 -5.38D-05 2.29D-04 1.47D-04 807.0
2.31D-05 2.43D-04
d= 0,ls=0.5,diis 450 -571.6765172113 7.82D-05 1.19D-04 2.36D-04 808.8
4.69D-05 2.99D-04
d= 0,ls=0.5,diis 451 -571.6766794873 -1.62D-04 5.93D-04 1.44D-04 810.6
9.89D-05 2.44D-04
d= 0,ls=0.5,diis 452 -571.6769907324 -3.11D-04 6.48D-04 6.83D-05 812.4
7.55D-05 2.06D-04
d= 0,ls=0.5,diis 453 -571.6772055756 -2.15D-04 2.41D-04 8.46D-05 814.1
7.00D-05 2.18D-04
d= 0,ls=0.5,diis 454 -571.6774180915 -2.13D-04 1.59D-04 7.91D-05 815.8
3.79D-05 2.10D-04
d= 0,ls=0.5,diis 455 -571.6775046267 -8.65D-05 2.17D-04 1.28D-04 817.6
5.85D-05 2.39D-04
d= 0,ls=0.5,diis 456 -571.6776880229 -1.83D-04 1.93D-04 1.06D-04 819.4
3.79D-05 2.22D-04
d= 0,ls=0.5,diis 457 -571.6777887245 -1.01D-04 2.76D-04 1.39D-04 821.2
3.56D-05 2.41D-04
d= 0,ls=0.5,diis 458 -571.6778889772 -1.00D-04 3.76D-04 1.54D-04 823.0
3.67D-05 2.49D-04
d= 0,ls=0.5,diis 459 -571.6779962275 -1.07D-04 1.73D-04 1.61D-04 824.8
4.99D-05 2.52D-04
d= 0,ls=0.5,diis 460 -571.6781595769 -1.63D-04 8.05D-05 1.31D-04 826.6
3.56D-05 2.36D-04
d= 0,ls=0.5,diis 461 -571.6782603023 -1.01D-04 6.40D-05 1.53D-04 828.6
3.06D-05 2.51D-04
d= 0,ls=0.5,diis 462 -571.6783456772 -8.54D-05 2.89D-04 1.69D-04 830.3
2.00D-05 2.60D-04
d= 0,ls=0.5,diis 463 -571.6782817137 6.40D-05 2.22D-04 2.70D-04 832.1
2.96D-05 3.33D-04
d= 0,ls=0.5,diis 464 -571.6783840202 -1.02D-04 4.41D-04 2.20D-04 833.9
2.13D-05 2.99D-04
d= 0,ls=0.5,diis 465 -571.6784386351 -5.46D-05 3.09D-04 2.33D-04 835.6
1.64D-05 3.12D-04
d= 0,ls=0.5,diis 466 -571.6784854663 -4.68D-05 8.34D-05 2.40D-04 855.0
2.02D-05 3.14D-04
d= 0,ls=0.5,diis 467 -571.6785537698 -6.83D-05 1.00D-04 2.20D-04 856.8
1.74D-05 2.98D-04
d= 0,ls=0.5,diis 468 -571.6786084164 -5.46D-05 2.43D-04 2.16D-04 858.6
2.59D-05 2.93D-04
d= 0,ls=0.5,diis 469 -571.6786950583 -8.66D-05 1.87D-04 1.91D-04 860.6
2.78D-05 2.72D-04
d= 0,ls=0.5,diis 470 -571.6787871688 -9.21D-05 1.50D-04 1.76D-04 862.4
2.16D-05 2.62D-04
d= 0,ls=0.5,diis 471 -571.6788512700 -6.41D-05 3.38D-04 1.82D-04 864.2
8.38D-05 2.65D-04
d= 0,ls=0.5,diis 472 -571.6791439592 -2.93D-04 5.46D-04 8.52D-05 865.9
7.99D-05 2.03D-04
d= 0,ls=0.5,diis 473 -571.6794023943 -2.58D-04 4.80D-04 8.35D-05 867.7
9.77D-05 2.03D-04
d= 0,ls=0.5,diis 474 -571.6797284751 -3.26D-04 4.23D-04 6.85D-05 869.5
8.48D-05 1.93D-04
d= 0,ls=0.5,diis 475 -571.6800047507 -2.76D-04 2.56D-04 7.33D-05 871.2
1.19D-04 1.93D-04
d= 0,ls=0.5,diis 476 -571.6804091920 -4.04D-04 2.31D-04 5.16D-05 873.0
1.03D-04 1.80D-04
d= 0,ls=0.5,diis 477 -571.6807519014 -3.43D-04 2.32D-04 5.63D-05 874.8
9.84D-05 1.79D-04
d= 0,ls=0.5,diis 478 -571.6810774512 -3.26D-04 1.93D-04 6.27D-05 876.6
8.73D-05 1.79D-04
d= 0,ls=0.5,diis 479 -571.6813638119 -2.86D-04 1.17D-04 7.27D-05 878.3
6.39D-05 1.81D-04
d= 0,ls=0.5,diis 480 -571.6815571352 -1.93D-04 1.47D-04 9.64D-05 880.3
6.03D-05 1.91D-04
d= 0,ls=0.5,diis 481 -571.6817485322 -1.91D-04 1.06D-04 1.07D-04 882.0
5.06D-05 1.95D-04
d= 0,ls=0.5,diis 482 -571.6819046790 -1.56D-04 1.10D-04 1.23D-04 883.8
4.54D-05 2.03D-04
d= 0,ls=0.5,diis 483 -571.6820460941 -1.41D-04 5.70D-05 1.34D-04 885.5
3.26D-05 2.08D-04
d= 0,ls=0.5,diis 484 -571.6821362635 -9.02D-05 4.26D-05 1.57D-04 887.3
2.53D-05 2.22D-04
d= 0,ls=0.5,diis 485 -571.6822030340 -6.68D-05 9.29D-05 1.76D-04 889.0
3.64D-05 2.33D-04
d= 0,ls=0.5,diis 486 -571.6823307402 -1.28D-04 4.73D-05 1.62D-04 890.8
2.47D-05 2.22D-04
d= 0,ls=0.5,diis 487 -571.6824028944 -7.22D-05 4.24D-05 1.82D-04 892.6
2.06D-05 2.35D-04
d= 0,ls=0.5,diis 488 -571.6824635766 -6.07D-05 1.24D-04 1.95D-04 894.4
3.78D-05 2.43D-04
d= 0,ls=0.5,diis 489 -571.6826066284 -1.43D-04 1.93D-04 1.65D-04 896.2
3.98D-05 2.21D-04
d= 0,ls=0.5,diis 490 -571.6827538195 -1.47D-04 1.23D-04 1.62D-04 897.9
2.76D-05 2.17D-04
d= 0,ls=0.5,diis 491 -571.6828433404 -8.95D-05 1.17D-04 1.83D-04 899.7
4.05D-05 2.30D-04
d= 0,ls=0.5,diis 492 -571.6829950665 -1.52D-04 1.41D-04 1.69D-04 901.4
4.75D-05 2.18D-04
d= 0,ls=0.5,diis 493 -571.6831736927 -1.79D-04 1.45D-04 1.57D-04 903.2
4.37D-05 2.07D-04
d= 0,ls=0.5,diis 494 -571.6833319419 -1.58D-04 2.04D-04 1.62D-04 904.9
5.84D-05 2.09D-04
d= 0,ls=0.5,diis 495 -571.6835592083 -2.27D-04 1.46D-04 1.46D-04 906.7
4.46D-05 1.93D-04
d= 0,ls=0.5,diis 496 -571.6837185028 -1.59D-04 9.85D-05 1.62D-04 908.5
3.96D-05 2.03D-04
d= 0,ls=0.5,diis 497 -571.6838525309 -1.34D-04 2.16D-04 1.69D-04 910.3
6.65D-05 2.06D-04
d= 0,ls=0.5,diis 498 -571.6841060344 -2.54D-04 1.78D-04 1.30D-04 912.1
5.94D-05 1.70D-04
d= 0,ls=0.5,diis 499 -571.6843271249 -2.21D-04 1.53D-04 1.34D-04 914.0
5.19D-05 1.69D-04
d= 0,ls=0.5,diis 500 -571.6845166131 -1.89D-04 1.78D-04 1.46D-04 915.8
4.91D-05 1.74D-04
d= 0,ls=0.5,diis 501 -571.6846973179 -1.81D-04 1.61D-04 1.54D-04 917.5
4.59D-05 1.77D-04
d= 0,ls=0.5,diis 502 -571.6848670702 -1.70D-04 1.04D-04 1.61D-04 919.6
3.54D-05 1.78D-04
d= 0,ls=0.5,diis 503 -571.6849859309 -1.19D-04 8.27D-05 1.79D-04 921.3
2.94D-05 1.92D-04
d= 0,ls=0.5,diis 504 -571.6850838297 -9.79D-05 5.60D-05 1.91D-04 923.1
2.07D-05 2.00D-04
d= 0,ls=0.5,diis 505 -571.6851448067 -6.10D-05 1.23D-04 2.09D-04 924.9
1.22D-05 2.14D-04
d= 0,ls=0.5,diis 506 -571.6851570226 -1.22D-05 5.70D-05 2.43D-04 926.8
8.04D-06 2.41D-04
d= 0,ls=0.5,diis 507 -571.6851663318 -9.31D-06 7.97D-05 2.54D-04 928.5
7.35D-06 2.51D-04
d= 0,ls=0.5,diis 508 -571.6851373796 2.90D-05 9.50D-05 2.75D-04 930.4
2.33D-05 2.68D-04
d= 0,ls=0.5,diis 509 -571.6852441580 -1.07D-04 1.64D-04 2.31D-04 932.2
2.93D-05 2.23D-04
d= 0,ls=0.5,diis 510 -571.6853755608 -1.31D-04 1.50D-04 2.13D-04 934.1
2.84D-05 2.05D-04
d= 0,ls=0.5,diis 511 -571.6854992066 -1.24D-04 1.87D-04 2.12D-04 935.9
3.38D-05 2.01D-04
d= 0,ls=0.5,diis 512 -571.6856465760 -1.47D-04 1.24D-04 2.07D-04 937.7
2.30D-05 1.93D-04
d= 0,ls=0.5,diis 513 -571.6857348085 -8.82D-05 3.75D-04 2.27D-04 939.4
8.64D-05 2.09D-04
d= 0,ls=0.5,diis 514 -571.6861126832 -3.78D-04 2.72D-04 1.67D-04 941.2
6.36D-05 1.46D-04
d= 0,ls=0.5,diis 515 -571.6863863752 -2.74D-04 2.48D-04 1.77D-04 943.0
5.96D-05 1.49D-04
d= 0,ls=0.5,diis 516 -571.6866463778 -2.60D-04 2.06D-04 1.87D-04 944.8
5.02D-05 1.51D-04
d= 0,ls=0.5,diis 517 -571.6868609263 -2.15D-04 1.04D-04 2.06D-04 946.5
3.16D-05 1.62D-04
d= 0,ls=0.5,diis 518 -571.6869589615 -9.80D-05 8.58D-05 2.36D-04 948.5
2.57D-05 1.98D-04
d= 0,ls=0.5,diis 519 -571.6870424932 -8.35D-05 1.02D-04 2.54D-04 950.3
1.29D-05 2.14D-04
d= 0,ls=0.5,diis 520 -571.6870518459 -9.35D-06 4.76D-05 2.90D-04 952.1
1.64D-05 2.41D-04
d= 0,ls=0.5,diis 521 -571.6871059560 -5.41D-05 4.78D-05 2.86D-04 953.8
1.25D-05 2.44D-04
d= 0,ls=0.5,diis 522 -571.6871456323 -3.97D-05 2.86D-05 2.90D-04 955.6
7.70D-06 2.47D-04
d= 0,ls=0.5,diis 523 -571.6871524357 -6.80D-06 1.33D-04 3.05D-04 957.4
1.58D-05 2.63D-04
d= 0,ls=0.5,diis 524 -571.6870494080 1.03D-04 2.37D-04 3.55D-04 959.1
2.77D-05 3.25D-04
d= 0,ls=0.5,diis 525 -571.6868557154 1.94D-04 1.50D-04 4.08D-04 960.9
1.97D-05 3.98D-04
d= 0,ls=0.5,diis 526 -571.6867386962 1.17D-04 5.70D-04 3.90D-04 962.6
1.01D-04 3.63D-04
d= 0,ls=0.5,diis 527 -571.6872743432 -5.36D-04 2.95D-04 1.79D-04 964.5
6.34D-05 1.19D-04
d= 0,ls=0.5,diis 528 -571.6875748934 -3.01D-04 1.51D-04 1.87D-04 966.3
5.40D-05 1.32D-04
d= 0,ls=0.5,diis 529 -571.6876910340 -1.16D-04 2.02D-04 2.29D-04 968.0
5.82D-05 1.98D-04
d= 0,ls=0.5,diis 530 -571.6878606677 -1.70D-04 2.87D-04 2.15D-04 969.8
6.52D-05 1.72D-04
d= 0,ls=0.5,diis 531 -571.6881550805 -2.94D-04 2.72D-04 1.96D-04 971.5
7.72D-05 1.29D-04
d= 0,ls=0.5,diis 532 -571.6884048506 -2.50D-04 3.35D-04 2.01D-04 973.3
8.51D-05 1.42D-04
d= 0,ls=0.5,diis 533 -571.6886940671 -2.89D-04 2.53D-04 1.99D-04 975.1
6.68D-05 1.31D-04
d= 0,ls=0.5,diis 534 -571.6889470548 -2.53D-04 3.58D-04 2.05D-04 976.9
6.17D-05 1.29D-04
d= 0,ls=0.5,diis 535 -571.6892768040 -3.30D-04 2.75D-04 2.01D-04 978.7
3.33D-05 1.03D-04
d= 0,ls=0.5,diis 536 -571.6894836728 -2.07D-04 2.47D-04 2.37D-04 980.7
2.74D-05 1.33D-04
d= 0,ls=0.5,diis 537 -571.6896723869 -1.89D-04 1.38D-04 2.61D-04 982.4
1.82D-05 1.51D-04
d= 0,ls=0.5,diis 538 -571.6897586976 -8.63D-05 2.49D-04 3.24D-04 984.2
4.54D-05 2.16D-04
d= 0,ls=0.5,diis 539 -571.6898438397 -8.51D-05 1.61D-04 3.65D-04 986.0
2.79D-05 2.67D-04
d= 0,ls=0.5,diis 540 -571.6898807536 -3.69D-05 2.56D-04 3.95D-04 987.8
4.82D-05 2.95D-04
d= 0,ls=0.5,diis 541 -571.6900282402 -1.47D-04 2.43D-04 3.65D-04 989.5
2.58D-05 2.52D-04
d= 0,ls=0.5,diis 542 -571.6900225750 5.67D-06 1.62D-04 3.85D-04 991.3
3.85D-05 2.95D-04
d= 0,ls=0.5,diis 543 -571.6901629651 -1.40D-04 1.73D-04 3.63D-04 993.0
3.48D-05 2.50D-04
d= 0,ls=0.5,diis 544 -571.6902858985 -1.23D-04 3.43D-04 3.54D-04 994.8
5.58D-05 2.39D-04
d= 0,ls=0.5,diis 545 -571.6904955493 -2.10D-04 2.40D-04 3.04D-04 996.6
4.24D-05 1.85D-04
d= 0,ls=0.5,diis 546 -571.6906365910 -1.41D-04 3.06D-04 3.14D-04 998.4
5.63D-05 2.01D-04
d= 0,ls=0.5,diis 547 -571.6909206215 -2.84D-04 6.20D-04 2.58D-04 1000.2
8.66D-05 1.26D-04
d= 0,ls=0.5,diis 548 -571.6914458654 -5.25D-04 5.45D-04 2.20D-04 1002.0
7.42D-05 5.99D-05
d= 0,ls=0.5,diis 549 -571.6919015331 -4.56D-04 3.44D-04 2.25D-04 1003.9
5.48D-05 5.97D-05
d= 0,ls=0.5,diis 550 -571.6921894527 -2.88D-04 2.62D-04 2.48D-04 1005.6
4.52D-05 9.75D-05
d= 0,ls=0.5,diis 551 -571.6923857147 -1.96D-04 2.17D-04 2.82D-04 1007.3
3.84D-05 1.48D-04
d= 0,ls=0.5,diis 552 -571.6925474305 -1.62D-04 1.33D-04 3.08D-04 1009.1
2.09D-05 1.79D-04
d= 0,ls=0.5,diis 553 -571.6925560787 -8.65D-06 1.82D-04 4.00D-04 1010.9
1.51D-05 2.86D-04
d= 0,ls=0.5,diis 554 -571.6925262827 2.98D-05 1.91D-04 4.74D-04 1012.7
2.68D-05 3.56D-04
d= 0,ls=0.5,diis 555 -571.6923776897 1.49D-04 1.20D-04 5.97D-04 1014.4
1.41D-05 4.84D-04
d= 0,ls=0.5,diis 556 -571.6922952026 8.25D-05 6.44D-05 6.15D-04 1016.2
8.66D-06 4.84D-04
d= 0,ls=0.5,diis 557 -571.6922496124 4.56D-05 2.91D-04 6.19D-04 1018.0
4.08D-05 4.71D-04
d= 0,ls=0.5,diis 558 -571.6925104960 -2.61D-04 3.26D-04 4.45D-04 1019.8
3.53D-05 2.55D-04
d= 0,ls=0.5,diis 559 -571.6927785661 -2.68D-04 3.02D-04 4.04D-04 1021.6
2.50D-05 2.10D-04
d= 0,ls=0.5,diis 560 -571.6930117709 -2.33D-04 2.90D-04 3.99D-04 1023.4
1.92D-05 2.12D-04
d= 0,ls=0.5,diis 561 -571.6932197888 -2.08D-04 6.70D-04 4.15D-04 1025.2
8.09D-05 2.29D-04
d= 0,ls=0.5,diis 562 -571.6937679727 -5.48D-04 6.27D-04 2.79D-04 1027.1
6.51D-05 7.44D-05
d= 0,ls=0.5,diis 563 -571.6942750783 -5.07D-04 7.43D-04 2.60D-04 1028.9
7.39D-05 5.75D-05
d= 0,ls=0.5,diis 564 -571.6948681559 -5.93D-04 1.16D-03 2.43D-04 1030.7
1.16D-04 3.97D-05
d= 0,ls=0.5,diis 565 -571.6957394768 -8.71D-04 1.27D-03 3.27D-04 1032.4
1.17D-04 1.54D-04
d= 0,ls=0.5,diis 566 -571.6966597934 -9.20D-04 2.81D-04 4.64D-04 1034.2
9.82D-05 2.98D-04
d= 0,ls=0.5,diis 567 -571.6967164079 -5.66D-05 5.45D-04 3.04D-04 1036.0
5.38D-05 1.92D-04
d= 0,ls=0.5,diis 568 -571.6970896280 -3.73D-04 5.73D-04 2.39D-04 1037.8
4.71D-05 5.91D-05
d= 0,ls=0.5,diis 569 -571.6975025628 -4.13D-04 1.86D-03 2.18D-04 1039.5
2.14D-04 4.06D-05
d= 0,ls=0.5,diis 570 -571.6985309716 -1.03D-03 1.27D-03 9.98D-04 1041.3
9.58D-05 1.25D-03
d= 0,ls=0.5,diis 571 -571.6993429336 -8.12D-04 6.52D-04 7.08D-04 1043.1
5.72D-05 6.86D-04
d= 0,ls=0.5,diis 572 -571.6997708557 -4.28D-04 1.01D-03 2.20D-04 1044.8
6.30D-05 8.88D-05
d= 0,ls=0.5,diis 573 -571.7001041659 -3.33D-04 7.78D-04 3.26D-04 1046.6
4.48D-05 2.80D-04
d= 0,ls=0.5,diis 574 -571.7004472774 -3.43D-04 7.98D-04 2.61D-04 1048.4
2.97D-05 2.08D-04
d= 0,ls=0.5,diis 575 -571.7006826137 -2.35D-04 1.26D-03 2.10D-04 1050.2
1.16D-04 1.61D-04
d= 0,ls=0.5,diis 576 -571.7010508268 -3.68D-04 9.50D-04 5.27D-04 1052.0
5.96D-05 6.14D-04
d= 0,ls=0.5,diis 577 -571.7013743123 -3.23D-04 9.38D-04 3.81D-04 1053.8
4.89D-05 3.90D-04
d= 0,ls=0.5,diis 578 -571.7016034565 -2.29D-04 6.85D-04 2.59D-04 1055.6
3.93D-05 2.27D-04
d= 0,ls=0.5,diis 579 -571.7017964660 -1.93D-04 9.39D-04 1.60D-04 1057.5
6.34D-05 1.24D-04
d= 0,ls=0.5,diis 580 -571.7019599857 -1.64D-04 5.91D-04 2.51D-04 1059.2
5.18D-05 2.20D-04
d= 0,ls=0.5,diis 581 -571.7021254525 -1.65D-04 7.36D-04 1.92D-04 1061.0
5.39D-05 1.71D-04
d= 0,ls=0.5,diis 582 -571.7022818593 -1.56D-04 7.41D-04 1.76D-04 1062.8
5.54D-05 1.45D-04
d= 0,ls=0.5,diis 583 -571.7024227837 -1.41D-04 8.45D-04 1.93D-04 1064.5
6.31D-05 1.54D-04
d= 0,ls=0.5,diis 584 -571.7025659160 -1.43D-04 5.94D-04 2.48D-04 1066.3
4.66D-05 2.02D-04
d= 0,ls=0.5,diis 585 -571.7026960463 -1.30D-04 6.43D-04 1.92D-04 1068.1
5.08D-05 1.39D-04
d= 0,ls=0.5,diis 586 -571.7028118775 -1.16D-04 5.43D-04 2.04D-04 1069.8
4.17D-05 1.54D-04
d= 0,ls=0.5,diis 587 -571.7029252599 -1.13D-04 1.07D-03 1.35D-04 1071.6
7.96D-05 1.04D-04
d= 0,ls=0.5,diis 588 -571.7030395872 -1.14D-04 9.27D-04 3.24D-04 1073.4
6.38D-05 2.78D-04
d= 0,ls=0.5,diis 589 -571.7031776615 -1.38D-04 7.38D-04 3.24D-04 1075.2
4.77D-05 2.60D-04
d= 0,ls=0.5,diis 590 -571.7033114194 -1.34D-04 7.72D-04 2.18D-04 1076.9
4.64D-05 1.64D-04
d= 0,ls=0.5,diis 591 -571.7034299869 -1.19D-04 8.22D-04 1.77D-04 1078.7
4.22D-05 1.34D-04
d= 0,ls=0.5,diis 592 -571.7035544571 -1.24D-04 5.61D-04 1.20D-04 1080.4
3.31D-05 8.66D-05
d= 0,ls=0.5,diis 593 -571.7036448754 -9.04D-05 8.35D-04 8.75D-05 1082.3
4.49D-05 5.81D-05
d= 0,ls=0.5,diis 594 -571.7037392839 -9.44D-05 1.05D-03 1.45D-04 1084.1
4.46D-05 1.07D-04
d= 0,ls=0.5,diis 595 -571.7038599056 -1.21D-04 5.99D-04 1.63D-04 1085.8
2.73D-05 1.20D-04
d= 0,ls=0.5,diis 596 -571.7039572728 -9.74D-05 8.73D-04 8.07D-05 1087.6
3.74D-05 4.78D-05
d= 0,ls=0.5,diis 597 -571.7040538384 -9.66D-05 8.39D-04 1.15D-04 1089.5
3.16D-05 8.07D-05
d= 0,ls=0.5,diis 598 -571.7041525866 -9.87D-05 6.25D-04 1.13D-04 1091.4
2.66D-05 7.66D-05
d= 0,ls=0.5,diis 599 -571.7042318467 -7.93D-05 4.01D-04 9.85D-05 1093.1
1.90D-05 6.40D-05
d= 0,ls=0.5,diis 600 -571.7042911406 -5.93D-05 1.66D-04 6.75D-05 1094.8
1.65D-05 3.83D-05
d= 0,ls=0.5,diis 601 -571.7043277911 -3.67D-05 5.41D-04 2.14D-05 1096.6
1.88D-05 3.86D-06
d= 0,ls=0.5,diis 602 -571.7043904588 -6.27D-05 5.63D-04 2.61D-05 1098.4
1.72D-05 9.18D-06
d= 0,ls=0.5,diis 603 -571.7044543820 -6.39D-05 7.08D-04 3.00D-05 1100.2
2.04D-05 1.25D-05
d= 0,ls=0.5,diis 604 -571.7045335186 -7.91D-05 5.58D-04 3.84D-05 1101.9
1.36D-05 2.18D-05
d= 0,ls=0.5,diis 605 -571.7046002025 -6.67D-05 4.77D-04 3.35D-05 1103.7
1.23D-05 1.65D-05
d= 0,ls=0.5,diis 606 -571.7046563355 -5.61D-05 4.91D-04 2.81D-05 1105.5
1.09D-05 1.09D-05
d= 0,ls=0.5,diis 607 -571.7047144612 -5.81D-05 4.56D-04 2.46D-05 1107.3
1.21D-05 8.88D-06
d= 0,ls=0.5,diis 608 -571.7047653452 -5.09D-05 5.72D-04 2.48D-05 1109.1
1.35D-05 8.58D-06
d= 0,ls=0.5,diis 609 -571.7048277917 -6.24D-05 6.36D-04 2.60D-05 1110.9
1.29D-05 1.04D-05
d= 0,ls=0.5,diis 610 -571.7048974672 -6.97D-05 5.99D-04 2.51D-05 1112.6
1.07D-05 1.10D-05
d= 0,ls=0.5,diis 611 -571.7049635939 -6.61D-05 5.11D-04 2.27D-05 1114.4
8.52D-06 9.01D-06
d= 0,ls=0.5,diis 612 -571.7050210084 -5.74D-05 5.26D-04 2.02D-05 1116.2
9.40D-06 6.26D-06
d= 0,ls=0.5,diis 613 -571.7050787658 -5.78D-05 4.54D-04 1.97D-05 1118.0
7.47D-06 6.11D-06
d= 0,ls=0.5,diis 614 -571.7051299094 -5.11D-05 4.48D-04 1.67D-05 1119.9
7.60D-06 3.59D-06
d= 0,ls=0.5,diis 615 -571.7051792590 -4.93D-05 5.80D-04 1.61D-05 1121.7
1.25D-05 3.15D-06
d= 0,ls=0.5,diis 616 -571.7052402470 -6.10D-05 3.85D-04 1.92D-05 1123.5
5.65D-06 6.96D-06
d= 0,ls=0.5,diis 617 -571.7052841057 -4.39D-05 5.00D-04 1.51D-05 1125.3
1.02D-05 2.33D-06
d= 0,ls=0.5,diis 618 -571.7053370477 -5.29D-05 5.80D-04 1.66D-05 1127.1
1.26D-05 4.36D-06
d= 0,ls=0.5,diis 619 -571.7053976291 -6.06D-05 4.13D-04 1.83D-05 1128.9
6.85D-06 6.83D-06
d= 0,ls=0.5,diis 620 -571.7054435653 -4.59D-05 5.10D-04 1.48D-05 1130.7
1.03D-05 2.71D-06
d= 0,ls=0.5,diis 621 -571.7054968098 -5.32D-05 3.72D-04 1.63D-05 1132.4
5.88D-06 4.54D-06
d= 0,ls=0.5,diis 622 -571.7055372439 -4.04D-05 4.65D-04 1.41D-05 1134.2
9.33D-06 1.93D-06
d= 0,ls=0.5,diis 623 -571.7055853321 -4.81D-05 5.34D-04 1.53D-05 1136.0
1.06D-05 3.41D-06
d= 0,ls=0.5,diis 624 -571.7056398217 -5.45D-05 3.94D-04 1.60D-05 1137.8
6.14D-06 4.38D-06
d= 0,ls=0.5,diis 625 -571.7056818338 -4.20D-05 5.46D-04 1.38D-05 1139.5
1.13D-05 1.87D-06
d= 0,ls=0.5,diis 626 -571.7057365050 -5.47D-05 5.88D-04 1.59D-05 1141.2
1.05D-05 4.39D-06
d= 0,ls=0.5,diis 627 -571.7057948467 -5.83D-05 3.29D-04 1.64D-05 1142.9
5.36D-06 4.69D-06
d= 0,ls=0.5,diis 628 -571.7058307726 -3.59D-05 5.31D-04 1.27D-05 1144.7
1.18D-05 8.61D-07
d= 0,ls=0.5,diis 629 -571.7058829846 -5.22D-05 5.57D-04 1.54D-05 1146.5
9.85D-06 4.03D-06
d= 0,ls=0.5,diis 630 -571.7059378510 -5.49D-05 2.47D-04 1.56D-05 1148.3
5.13D-06 3.99D-06
d= 0,ls=0.5,diis 631 -571.7059654904 -2.76D-05 3.92D-04 1.20D-05 1150.1
7.83D-06 4.34D-07
d= 0,ls=0.5,diis 632 -571.7060039773 -3.85D-05 7.00D-05 1.25D-05 1151.9
5.16D-06 8.59D-07
d= 0,ls=0.5,diis 633 -571.7060122229 -8.25D-06 2.44D-04 1.19D-05 1153.7
6.28D-06 9.99D-07
d= 0,ls=0.5,diis 634 -571.7060370262 -2.48D-05 1.41D-04 1.15D-05 1155.5
3.10D-06 2.68D-07
d= 0,ls=0.5,diis 635 -571.7060523995 -1.54D-05 1.31D-04 1.16D-05 1157.3
3.31D-06 4.93D-07
d= 0,ls=0.5,diis 636 -571.7060665642 -1.42D-05 2.42D-04 1.17D-05 1159.0
6.53D-06 6.16D-07
d= 0,ls=0.5,diis 637 -571.7060912157 -2.47D-05 2.09D-04 1.14D-05 1160.8
4.79D-06 1.43D-07
d= 0,ls=0.5,diis 638 -571.7061129914 -2.18D-05 1.94D-04 1.13D-05 1162.5
3.81D-06 1.46D-07
d= 0,ls=0.5,diis 639 -571.7061331053 -2.01D-05 3.21D-04 1.13D-05 1164.3
8.06D-06 1.82D-07
d= 0,ls=0.5,diis 640 -571.7061650819 -3.20D-05 3.50D-04 1.16D-05 1166.1
7.59D-06 3.98D-07
d= 0,ls=0.5,diis 641 -571.7061999550 -3.49D-05 2.54D-04 1.20D-05 1167.9
4.64D-06 7.56D-07
d= 0,ls=0.5,diis 642 -571.7062260745 -2.61D-05 2.66D-04 1.15D-05 1169.7
5.29D-06 2.28D-07
d= 0,ls=0.5,diis 643 -571.7062530315 -2.70D-05 3.05D-04 1.14D-05 1171.4
6.17D-06 2.28D-07
d= 0,ls=0.5,diis 644 -571.7062834913 -3.05D-05 3.24D-04 1.15D-05 1173.1
6.44D-06 3.39D-07
d= 0,ls=0.5,diis 645 -571.7063158184 -3.23D-05 2.48D-04 1.17D-05 1175.0
4.38D-06 4.55D-07
d= 0,ls=0.5,diis 646 -571.7063411035 -2.53D-05 1.73D-04 1.13D-05 1176.8
3.21D-06 1.58D-07
d= 0,ls=0.5,diis 647 -571.7063590049 -1.79D-05 1.70D-04 1.13D-05 1178.6
3.36D-06 2.13D-07
d= 0,ls=0.5,diis 648 -571.7063764418 -1.74D-05 1.60D-04 1.13D-05 1180.4
3.21D-06 2.87D-07
d= 0,ls=0.5,diis 649 -571.7063929316 -1.65D-05 1.32D-04 1.14D-05 1182.2
2.79D-06 3.99D-07
d= 0,ls=0.5,diis 650 -571.7064066252 -1.37D-05 6.40D-05 1.15D-05 1183.9
1.94D-06 5.15D-07
d= 0,ls=0.5,diis 651 -571.7064135250 -6.90D-06 7.48D-05 1.19D-05 1185.8
2.08D-06 1.14D-06
d= 0,ls=0.5,diis 652 -571.7064215028 -7.98D-06 5.18D-05 1.20D-05 1187.5
1.54D-06 1.12D-06
d= 0,ls=0.5,diis 653 -571.7064269343 -5.43D-06 1.98D-05 1.22D-05 1189.4
1.25D-06 1.40D-06
d= 0,ls=0.5,diis 654 -571.7064280167 -1.08D-06 2.30D-04 1.27D-05 1191.2
6.67D-06 2.03D-06
d= 0,ls=0.5,diis 655 -571.7064059737 2.20D-05 5.51D-05 1.69D-05 1193.0
2.01D-06 6.85D-06
d= 0,ls=0.5,diis 656 -571.7064017563 4.22D-06 1.75D-05 1.48D-05 1194.8
1.18D-06 4.08D-06
d= 0,ls=0.5,diis 657 -571.7064013101 4.46D-07 1.82D-05 1.41D-05 1196.6
8.53D-07 3.31D-06
d= 0,ls=0.5,diis 658 -571.7064030884 -1.78D-06 2.38D-04 1.38D-05 1198.4
6.99D-06 3.03D-06
d= 0,ls=0.5,diis 659 -571.7064264445 -2.34D-05 1.53D-04 1.21D-05 1200.1
2.30D-06 1.01D-06
d= 0,ls=0.5,diis 660 -571.7064414863 -1.50D-05 2.57D-05 1.24D-05 1201.9
2.89D-06 1.41D-06
d= 0,ls=0.5,diis 661 -571.7064403871 1.10D-06 7.82D-05 1.37D-05 1203.7
2.53D-06 3.03D-06
d= 0,ls=0.5,diis 662 -571.7064484253 -8.04D-06 4.88D-05 1.29D-05 1205.5
1.09D-06 1.98D-06
d= 0,ls=0.5,diis 663 -571.7064534455 -5.02D-06 1.93D-04 1.30D-05 1207.2
5.39D-06 2.19D-06
d= 0,ls=0.5,diis 664 -571.7064725605 -1.91D-05 3.53D-04 1.19D-05 1209.0
1.21D-05 8.53D-07
d= 0,ls=0.5,diis 665 -571.7065072315 -3.47D-05 1.52D-04 1.19D-05 1210.8
4.10D-06 8.86D-07
d= 0,ls=0.5,diis 666 -571.7065228545 -1.56D-05 4.58D-05 1.14D-05 1212.5
4.65D-06 3.92D-07
d= 0,ls=0.5,diis 667 -571.7065204956 2.36D-06 4.41D-05 1.25D-05 1214.4
1.86D-06 1.92D-06
d= 0,ls=0.5,diis 668 -571.7065249612 -4.47D-06 1.57D-04 1.23D-05 1216.1
4.75D-06 1.52D-06
d= 0,ls=0.5,diis 669 -571.7065406436 -1.57D-05 2.29D-04 1.15D-05 1217.9
6.11D-06 5.13D-07
d= 0,ls=0.5,diis 670 -571.7065630031 -2.24D-05 1.61D-04 1.11D-05 1219.6
3.16D-06 1.75D-07
d= 0,ls=0.5,diis 671 -571.7065790228 -1.60D-05 3.15D-04 1.12D-05 1221.5
8.11D-06 2.85D-07
d= 0,ls=0.5,diis 672 -571.7066095069 -3.05D-05 4.03D-04 1.13D-05 1223.3
9.11D-06 3.31D-07
d= 0,ls=0.5,diis 673 -571.7066481584 -3.87D-05 3.55D-04 1.21D-05 1225.1
6.03D-06 1.20D-06
d= 0,ls=0.5,diis 674 -571.7066828236 -3.47D-05 2.54D-04 1.17D-05 1226.9
4.25D-06 6.62D-07
d= 0,ls=0.5,diis 675 -571.7067080656 -2.52D-05 2.99D-04 1.11D-05 1228.7
6.06D-06 1.72D-07
d= 0,ls=0.5,diis 676 -571.7067372504 -2.92D-05 3.06D-04 1.13D-05 1230.5
5.05D-06 3.34D-07
d= 0,ls=0.5,diis 677 -571.7067673025 -3.01D-05 2.85D-04 1.12D-05 1232.2
4.86D-06 2.92D-07
d= 0,ls=0.5,diis 678 -571.7067953927 -2.81D-05 2.28D-04 1.12D-05 1234.2
3.88D-06 2.27D-07
d= 0,ls=0.5,diis 679 -571.7068181022 -2.27D-05 2.62D-04 1.10D-05 1236.0
4.72D-06 1.22D-07
d= 0,ls=0.5,diis 680 -571.7068440821 -2.60D-05 2.19D-04 1.10D-05 1237.8
3.58D-06 1.47D-07
d= 0,ls=0.5,diis 681 -571.7068661712 -2.21D-05 1.73D-04 1.10D-05 1239.7
3.03D-06 1.37D-07
d= 0,ls=0.5,diis 682 -571.7068836715 -1.75D-05 1.89D-04 1.10D-05 1241.5
3.53D-06 1.99D-07
d= 0,ls=0.5,diis 683 -571.7069026366 -1.90D-05 1.31D-04 1.10D-05 1243.3
2.46D-06 1.78D-07
d= 0,ls=0.5,diis 684 -571.7069160735 -1.34D-05 4.82D-05 1.11D-05 1245.1
1.89D-06 3.75D-07
d= 0,ls=0.5,diis 685 -571.7069208970 -4.82D-06 9.97D-05 1.17D-05 1246.9
2.41D-06 1.02D-06
d= 0,ls=0.5,diis 686 -571.7069310334 -1.01D-05 9.11D-05 1.14D-05 1248.7
2.07D-06 7.18D-07
d= 0,ls=0.5,diis 687 -571.7069402669 -9.23D-06 9.35D-05 1.15D-05 1250.5
3.24D-06 7.45D-07
d= 0,ls=0.5,diis 688 -571.7069497354 -9.47D-06 6.69D-05 1.14D-05 1252.3
1.93D-06 6.13D-07
d= 0,ls=0.5,diis 689 -571.7069565972 -6.86D-06 9.48D-05 1.16D-05 1254.1
2.20D-06 8.40D-07
d= 0,ls=0.5,diis 690 -571.7069661595 -9.56D-06 1.36D-04 1.14D-05 1256.0
3.96D-06 7.05D-07
d= 0,ls=0.5,diis 691 -571.7069797067 -1.35D-05 1.55D-04 1.12D-05 1257.8
3.53D-06 3.62D-07
d= 0,ls=0.5,diis 692 -571.7069951977 -1.55D-05 2.88D-04 1.10D-05 1259.6
6.97D-06 2.59D-07
d= 0,ls=0.5,diis 693 -571.7070234427 -2.82D-05 2.22D-04 1.10D-05 1261.4
3.91D-06 2.21D-07
d= 0,ls=0.5,diis 694 -571.7070455276 -2.21D-05 3.07D-04 1.09D-05 1263.1
6.22D-06 1.13D-07
d= 0,ls=0.5,diis 695 -571.7070757542 -3.02D-05 2.91D-04 1.11D-05 1264.9
4.83D-06 3.09D-07
d= 0,ls=0.5,diis 696 -571.7071046962 -2.89D-05 3.37D-04 1.11D-05 1266.6
6.04D-06 2.34D-07
d= 0,ls=0.5,diis 697 -571.7071380797 -3.34D-05 2.42D-04 1.13D-05 1268.4
3.77D-06 4.47D-07
d= 0,ls=0.5,diis 698 -571.7071626259 -2.45D-05 4.10D-04 1.09D-05 1270.1
8.13D-06 1.40D-07
d= 0,ls=0.5,diis 699 -571.7072030265 -4.04D-05 1.12D-04 1.18D-05 1271.9
4.48D-06 9.25D-07
d= 0,ls=0.5,diis 700 -571.7072151817 -1.22D-05 4.81D-04 1.09D-05 1273.7
1.15D-05 3.46D-07
d= 0,ls=0.5,diis 701 -571.7072624923 -4.73D-05 1.87D-04 1.23D-05 1275.6
3.92D-06 1.45D-06
d= 0,ls=0.5,diis 702 -571.7072823334 -1.98D-05 3.34D-04 1.08D-05 1277.4
6.03D-06 1.15D-07
d= 0,ls=0.5,diis 703 -571.7073162658 -3.39D-05 2.34D-04 1.12D-05 1279.2
3.14D-06 3.49D-07
d= 0,ls=0.5,diis 704 -571.7073412944 -2.50D-05 2.58D-04 1.09D-05 1281.0
3.84D-06 1.78D-07
d= 0,ls=0.5,diis 705 -571.7073682254 -2.69D-05 1.23D-04 1.10D-05 1282.8
6.74D-06 2.61D-07
d= 0,ls=0.5,diis 706 -571.7073570293 1.12D-05 4.26D-04 1.28D-05 1284.6
1.25D-05 2.46D-06
d= 0,ls=0.5,diis 707 -571.7073991955 -4.22D-05 3.41D-04 1.13D-05 1286.4
5.62D-06 7.15D-07
d= 0,ls=0.5,diis 708 -571.7074336309 -3.44D-05 6.14D-04 1.13D-05 1288.2
1.24D-05 5.04D-07
d= 0,ls=0.5,diis 709 -571.7074940959 -6.05D-05 3.90D-04 1.49D-05 1290.0
5.24D-06 3.84D-06
d= 0,ls=0.5,diis 710 -571.7075351102 -4.10D-05 7.09D-04 1.23D-05 1291.8
1.37D-05 1.22D-06
d= 0,ls=0.5,diis 711 -571.7076045561 -6.94D-05 4.08D-04 1.77D-05 1293.6
5.44D-06 6.23D-06
d= 0,ls=0.5,diis 712 -571.7076480699 -4.35D-05 3.78D-04 1.28D-05 1295.4
5.13D-06 1.55D-06
d= 0,ls=0.5,diis 713 -571.7076875251 -3.95D-05 4.71D-04 1.19D-05 1297.2
7.63D-06 9.67D-07
d= 0,ls=0.5,diis 714 -571.7077352225 -4.77D-05 4.33D-04 1.28D-05 1298.9
6.34D-06 1.85D-06
d= 0,ls=0.5,diis 715 -571.7077792509 -4.40D-05 7.73D-04 1.24D-05 1300.7
1.51D-05 1.53D-06
d= 0,ls=0.5,diis 716 -571.7078545443 -7.53D-05 3.49D-04 1.93D-05 1302.5
5.78D-06 8.13D-06
d= 0,ls=0.5,diis 717 -571.7078936095 -3.91D-05 2.87D-04 1.23D-05 1304.3
3.70D-06 1.42D-06
d= 0,ls=0.5,diis 718 -571.7079243406 -3.07D-05 7.01D-04 1.11D-05 1306.1
1.49D-05 7.10D-07
d= 0,ls=0.5,diis 719 -571.7079920179 -6.77D-05 1.07D-03 1.68D-05 1307.9
2.03D-05 6.04D-06
d= 0,ls=0.5,diis 720 -571.7080937393 -1.02D-04 8.09D-04 3.20D-05 1309.6
1.05D-05 2.02D-05
d= 0,ls=0.5,diis 721 -571.7081757591 -8.20D-05 7.26D-04 2.54D-05 1311.3
9.41D-06 1.26D-05
d= 0,ls=0.5,diis 722 -571.7082487310 -7.30D-05 7.43D-04 2.21D-05 1313.2
1.06D-05 9.79D-06
d= 0,ls=0.5,diis 723 -571.7083228906 -7.42D-05 8.98D-04 2.16D-05 1315.1
1.39D-05 9.68D-06
d= 0,ls=0.5,diis 724 -571.7084087511 -8.59D-05 8.19D-04 2.71D-05 1316.9
1.09D-05 1.50D-05
d= 0,ls=0.5,diis 725 -571.7084873821 -7.86D-05 9.12D-04 2.51D-05 1318.6
1.35D-05 1.29D-05
d= 0,ls=0.5,diis 726 -571.7085716881 -8.43D-05 4.20D-04 2.90D-05 1320.4
1.05D-05 1.66D-05
d= 0,ls=0.5,diis 727 -571.7086182111 -4.65D-05 3.93D-04 1.83D-05 1322.1
4.86D-06 6.96D-06
d= 0,ls=0.5,diis 728 -571.7086572532 -3.90D-05 9.08D-04 2.06D-05 1323.9
1.90D-05 9.20D-06
d= 0,ls=0.5,diis 729 -571.7087362718 -7.90D-05 1.22D-03 2.65D-05 1325.6
2.22D-05 1.64D-05
d= 0,ls=0.5,diis 730 -571.7088344835 -9.82D-05 9.38D-04 4.48D-05 1327.4
1.10D-05 3.19D-05
d= 0,ls=0.5,diis 731 -571.7089179298 -8.34D-05 5.52D-04 3.42D-05 1329.2
6.87D-06 2.01D-05
d= 0,ls=0.5,diis 732 -571.7089730540 -5.51D-05 1.04D-03 1.71D-05 1331.0
1.93D-05 5.49D-06
d= 0,ls=0.5,diis 733 -571.7090518810 -7.88D-05 5.60D-04 3.54D-05 1332.8
6.16D-06 2.21D-05
d= 0,ls=0.5,diis 734 -571.7091035605 -5.17D-05 1.75D-03 1.75D-05 1334.6
3.65D-05 6.75D-06
d= 0,ls=0.5,diis 735 -571.7092106230 -1.07D-04 1.09D-03 8.56D-05 1336.3
1.15D-05 6.41D-05
d= 0,ls=0.5,diis 736 -571.7092946374 -8.40D-05 8.50D-04 5.32D-05 1338.1
8.29D-06 3.27D-05
d= 0,ls=0.5,diis 737 -571.7093573182 -6.27D-05 7.04D-04 3.68D-05 1339.9
8.62D-06 2.04D-05
d= 0,ls=0.5,diis 738 -571.7094083793 -5.11D-05 5.17D-04 2.27D-05 1341.9
7.00D-06 1.07D-05
d= 0,ls=0.5,diis 739 -571.7094448140 -3.64D-05 1.01D-03 1.55D-05 1343.7
1.88D-05 6.18D-06
d= 0,ls=0.5,diis 740 -571.7094958273 -5.10D-05 5.55D-04 3.29D-05 1345.5
5.60D-06 2.15D-05
d= 0,ls=0.5,diis 741 -571.7095322392 -3.64D-05 8.00D-04 1.67D-05 1347.2
1.23D-05 8.05D-06
d= 0,ls=0.5,diis 742 -571.7095706673 -3.84D-05 1.39D-03 2.36D-05 1349.0
2.52D-05 1.43D-05
d= 0,ls=0.5,diis 743 -571.7096201823 -4.95D-05 9.30D-04 6.00D-05 1350.8
9.69D-06 4.30D-05
d= 0,ls=0.5,diis 744 -571.7096641536 -4.40D-05 1.13D-03 3.78D-05 1352.6
1.62D-05 2.32D-05
d= 0,ls=0.5,diis 745 -571.7097005301 -3.64D-05 3.60D-04 4.79D-05 1354.4
1.06D-05 3.14D-05
d= 0,ls=0.5,diis 746 -571.7097237932 -2.33D-05 5.17D-04 1.73D-05 1356.2
7.43D-06 8.09D-06
d= 0,ls=0.5,diis 747 -571.7097405416 -1.67D-05 3.06D-04 1.81D-05 1357.9
4.78D-06 9.49D-06
d= 0,ls=0.5,diis 748 -571.7097549732 -1.44D-05 1.72D-04 8.61D-06 1359.8
3.89D-06 3.04D-06
d= 0,ls=0.5,diis 749 -571.7097646122 -9.64D-06 2.90D-04 4.33D-06 1361.6
5.24D-06 9.50D-07
d= 0,ls=0.5,diis 750 -571.7097745157 -9.90D-06 7.21D-04 5.05D-06 1363.4
1.56D-05 1.85D-06
d= 0,ls=0.5,diis 751 -571.7097878677 -1.34D-05 2.73D-04 1.73D-05 1365.1
5.21D-06 1.20D-05
d= 0,ls=0.5,diis 752 -571.7097999940 -1.21D-05 4.94D-04 6.36D-06 1366.9
9.28D-06 2.81D-06
d= 0,ls=0.5,diis 753 -571.7098104838 -1.05D-05 3.44D-04 1.04D-05 1368.7
4.31D-06 6.74D-06
d= 0,ls=0.5,diis 754 -571.7098198156 -9.33D-06 6.90D-04 7.23D-06 1370.5
1.44D-05 3.90D-06
d= 0,ls=0.5,diis 755 -571.7098287786 -8.96D-06 5.02D-04 1.77D-05 1372.2
6.95D-06 1.31D-05
d= 0,ls=0.5,diis 756 -571.7098386694 -9.89D-06 1.78D-04 1.33D-05 1374.0
5.41D-06 8.58D-06
d= 0,ls=0.5,diis 757 -571.7098470977 -8.43D-06 3.92D-04 4.48D-06 1375.8
8.47D-06 1.59D-06
d= 0,ls=0.5,diis 758 -571.7098532002 -6.10D-06 3.41D-04 7.47D-06 1377.6
5.66D-06 4.58D-06
d= 0,ls=0.5,diis 759 -571.7098594076 -6.21D-06 1.20D-04 6.94D-06 1379.3
4.10D-06 3.95D-06
d= 0,ls=0.5,diis 760 -571.7098650601 -5.65D-06 2.02D-04 2.89D-06 1381.1
5.38D-06 7.01D-07
d= 0,ls=0.5,diis 761 -571.7098706845 -5.62D-06 1.04D-04 3.26D-06 1382.9
2.84D-06 1.25D-06
d= 0,ls=0.5,diis 762 -571.7098749588 -4.27D-06 2.30D-04 2.17D-06 1384.8
7.33D-06 4.13D-07
d= 0,ls=0.5,diis 763 -571.7098817517 -6.79D-06 2.69D-04 2.97D-06 1386.6
7.11D-06 1.27D-06
d= 0,ls=0.5,diis 764 -571.7098878629 -6.11D-06 1.20D-04 4.27D-06 1388.4
5.13D-06 2.29D-06
d= 0,ls=0.5,diis 765 -571.7098934549 -5.59D-06 1.09D-04 1.96D-06 1390.2
3.40D-06 5.00D-07
d= 0,ls=0.5,diis 766 -571.7098977332 -4.28D-06 1.58D-04 1.63D-06 1392.0
3.79D-06 3.33D-07
d= 0,ls=0.5,diis 767 -571.7099020618 -4.33D-06 1.12D-04 1.81D-06 1393.7
2.52D-06 5.21D-07
d= 0,ls=0.5,diis 768 -571.7099053105 -3.25D-06 1.58D-04 1.57D-06 1395.5
3.61D-06 3.27D-07
d= 0,ls=0.5,diis 769 -571.7099092399 -3.93D-06 1.90D-04 1.75D-06 1397.2
4.26D-06 4.85D-07
d= 0,ls=0.5,diis 770 -571.7099138292 -4.59D-06 1.85D-04 2.14D-06 1399.3
3.34D-06 7.09D-07
d= 0,ls=0.5,diis 771 -571.7099177041 -3.87D-06 1.64D-04 2.18D-06 1401.1
2.61D-06 7.38D-07
d= 0,ls=0.5,diis 772 -571.7099207578 -3.05D-06 4.02D-04 1.99D-06 1403.0
7.11D-06 6.00D-07
d= 0,ls=0.5,diis 773 -571.7099233618 -2.60D-06 7.59D-05 5.13D-06 1404.8
4.26D-06 2.52D-06
d= 0,ls=0.5,diis 774 -571.7099268711 -3.51D-06 2.29D-04 1.46D-06 1406.5
4.10D-06 2.13D-07
d= 0,ls=0.5,diis 775 -571.7099294447 -2.57D-06 2.52D-04 2.36D-06 1408.3
4.83D-06 7.59D-07
d= 0,ls=0.5,diis 776 -571.7099333904 -3.95D-06 1.30D-04 2.95D-06 1410.1
2.10D-06 1.05D-06
d= 0,ls=0.5,diis 777 -571.7099363091 -2.92D-06 1.37D-04 1.77D-06 1411.8
2.68D-06 3.87D-07
d= 0,ls=0.5,diis 778 -571.7099395820 -3.27D-06 3.44D-04 1.60D-06 1413.6
6.90D-06 3.38D-07
d= 0,ls=0.5,diis 779 -571.7099435123 -3.93D-06 2.03D-04 4.12D-06 1415.4
2.93D-06 1.77D-06
d= 0,ls=0.5,diis 780 -571.7099468923 -3.38D-06 1.58D-04 2.86D-06 1417.1
2.17D-06 1.01D-06
d= 0,ls=0.5,diis 781 -571.7099494206 -2.53D-06 1.12D-04 2.18D-06 1418.9
1.76D-06 6.57D-07
d= 0,ls=0.5,diis 782 -571.7099518555 -2.43D-06 1.45D-04 1.53D-06 1420.7
2.57D-06 3.10D-07
d= 0,ls=0.5,diis 783 -571.7099548039 -2.95D-06 9.96D-05 1.56D-06 1422.5
1.51D-06 3.37D-07
d= 0,ls=0.5,diis 784 -571.7099570700 -2.27D-06 2.34D-04 1.29D-06 1424.2
4.78D-06 1.95D-07
d= 0,ls=0.5,diis 785 -571.7099605570 -3.49D-06 1.60D-04 2.36D-06 1426.0
2.23D-06 8.14D-07
d= 0,ls=0.5,diis 786 -571.7099635093 -2.95D-06 7.07D-05 1.92D-06 1427.9
1.52D-06 5.25D-07
d= 0,ls=0.5,diis 787 -571.7099656521 -2.14D-06 1.64D-04 1.20D-06 1429.7
3.84D-06 1.53D-07
d= 0,ls=0.5,diis 788 -571.7099696936 -4.04D-06 1.22D-04 1.60D-06 1431.4
1.92D-06 4.56D-07
d= 0,ls=0.5,diis 789 -571.7099731986 -3.51D-06 6.79D-05 1.40D-06 1433.2
1.60D-06 3.13D-07
d= 0,ls=0.5,diis 790 -571.7099747009 -1.50D-06 9.12D-05 1.12D-06 1435.0
2.11D-06 1.34D-07
d= 0,ls=0.5,diis 791 -571.7099776630 -2.96D-06 1.67D-04 1.06D-06 1436.9
3.93D-06 1.21D-07
d= 0,ls=0.5,diis 792 -571.7099822711 -4.61D-06 1.18D-04 1.51D-06 1438.7
1.75D-06 4.55D-07
d= 0,ls=0.5,diis 793 -571.7099857319 -3.46D-06 1.46D-04 1.30D-06 1440.4
2.74D-06 2.74D-07
d= 0,ls=0.5,diis 794 -571.7099898087 -4.08D-06 2.18D-04 1.48D-06 1442.2
4.68D-06 4.07D-07
d= 0,ls=0.5,diis 795 -571.7099956367 -5.83D-06 1.70D-04 2.24D-06 1443.9
2.54D-06 9.64D-07
d= 0,ls=0.5,diis 796 -571.7100000931 -4.46D-06 1.05D-04 1.99D-06 1445.7
1.57D-06 7.05D-07
d= 0,ls=0.5,diis 797 -571.7100032756 -3.18D-06 4.14D-05 1.44D-06 1447.4
1.43D-06 3.58D-07
d= 0,ls=0.5,diis 798 -571.7100051317 -1.86D-06 2.08D-05 1.00D-06 1449.2
1.12D-06 1.15D-07
d= 0,ls=0.5,diis 799 -571.7100059663 -8.35D-07 1.13D-04 9.10D-07 1450.9
3.55D-06 8.45D-08
d= 0,ls=0.5,diis 800 -571.7100094201 -3.45D-06 1.46D-04 1.06D-06 1452.7
3.30D-06 1.78D-07
d= 0,ls=0.5,diis 801 -571.7100136347 -4.21D-06 1.61D-04 1.36D-06 1454.5
3.25D-06 3.88D-07
d= 0,ls=0.5,diis 802 -571.7100183081 -4.67D-06 1.29D-04 1.60D-06 1456.3
2.07D-06 5.56D-07
d= 0,ls=0.5,diis 803 -571.7100223201 -4.01D-06 1.47D-04 1.40D-06 1458.1
2.83D-06 3.92D-07
d= 0,ls=0.5,diis 804 -571.7100268059 -4.49D-06 1.36D-04 1.51D-06 1459.9
2.30D-06 4.94D-07
d= 0,ls=0.5,diis 805 -571.7100310216 -4.22D-06 3.85D-05 1.43D-06 1461.7
2.80D-06 4.25D-07
d= 0,ls=0.5,diis 806 -571.7100323654 -1.34D-06 2.74D-05 8.65D-07 1463.5
1.36D-06 4.88D-08
d= 0,ls=0.5,diis 807 -571.7100325348 -1.69D-07 1.83D-04 9.07D-07 1465.3
6.42D-06 1.22D-07
d= 0,ls=0.5,diis 808 -571.7100376106 -5.08D-06 1.94D-04 1.42D-06 1467.2
4.14D-06 5.37D-07
d= 0,ls=0.5,diis 809 -571.7100431234 -5.51D-06 1.98D-04 1.84D-06 1469.1
3.84D-06 8.21D-07
d= 0,ls=0.5,diis 810 -571.7100488913 -5.77D-06 1.52D-04 2.10D-06 1470.9
2.59D-06 9.67D-07
d= 0,ls=0.5,diis 811 -571.7100539016 -5.01D-06 1.46D-04 1.71D-06 1472.7
2.71D-06 6.50D-07
d= 0,ls=0.5,diis 812 -571.7100587269 -4.83D-06 9.29D-05 1.61D-06 1474.5
1.64D-06 5.98D-07
d= 0,ls=0.5,diis 813 -571.7100621816 -3.45D-06 1.16D-04 1.19D-06 1476.3
2.42D-06 2.69D-07
d= 0,ls=0.5,diis 814 -571.7100660075 -3.83D-06 1.17D-04 1.24D-06 1478.1
2.32D-06 3.34D-07
d= 0,ls=0.5,diis 815 -571.7100698646 -3.86D-06 1.82D-04 1.23D-06 1479.8
4.44D-06 3.25D-07
d= 0,ls=0.5,diis 816 -571.7100753515 -5.49D-06 1.07D-04 1.73D-06 1481.5
1.96D-06 7.96D-07
d= 0,ls=0.5,diis 817 -571.7100791384 -3.79D-06 9.09D-05 1.18D-06 1483.3
1.67D-06 2.84D-07
d= 0,ls=0.5,diis 818 -571.7100823266 -3.19D-06 1.12D-04 1.02D-06 1485.1
2.47D-06 1.72D-07
d= 0,ls=0.5,diis 819 -571.7100859744 -3.65D-06 1.05D-04 1.09D-06 1486.9
2.11D-06 2.51D-07
d= 0,ls=0.5,diis 820 -571.7100894572 -3.48D-06 1.46D-04 1.06D-06 1488.6
3.43D-06 2.22D-07
d= 0,ls=0.5,diis 821 -571.7100939455 -4.49D-06 1.23D-04 1.32D-06 1490.4
2.38D-06 4.61D-07
d= 0,ls=0.5,diis 822 -571.7100979343 -3.99D-06 7.74D-05 1.21D-06 1492.3
1.53D-06 3.41D-07
d= 0,ls=0.5,diis 823 -571.7101007214 -2.79D-06 8.40D-05 9.51D-07 1494.1
1.82D-06 1.25D-07
d= 0,ls=0.5,diis 824 -571.7101035764 -2.86D-06 1.08D-04 9.36D-07 1495.9
2.61D-06 1.26D-07
d= 0,ls=0.5,diis 825 -571.7101070438 -3.47D-06 1.30D-04 1.03D-06 1497.6
3.06D-06 2.21D-07
d= 0,ls=0.5,diis 826 -571.7101110966 -4.05D-06 9.63D-05 1.18D-06 1499.4
1.94D-06 3.57D-07
d= 0,ls=0.5,diis 827 -571.7101143525 -3.26D-06 8.04D-05 1.02D-06 1501.3
1.73D-06 1.93D-07
d= 0,ls=0.5,diis 828 -571.7101171413 -2.79D-06 7.74D-05 9.26D-07 1503.0
1.77D-06 1.23D-07
d= 0,ls=0.5,diis 829 -571.7101198086 -2.67D-06 5.83D-05 8.97D-07 1504.9
1.38D-06 1.06D-07
d= 0,ls=0.5,diis 830 -571.7101219412 -2.13D-06 4.96D-05 8.36D-07 1506.7
1.33D-06 5.94D-08
d= 0,ls=0.5,diis 831 -571.7101237918 -1.85D-06 3.67D-05 8.14D-07 1508.4
1.04D-06 4.60D-08
d= 0,ls=0.5,diis 832 -571.7101252462 -1.45D-06 2.89D-05 8.02D-07 1510.4
8.46D-07 3.99D-08
d= 0,ls=0.5,diis 833 -571.7101264447 -1.20D-06 3.03D-05 8.03D-07 1512.2
9.43D-07 4.52D-08
d= 0,ls=0.5,diis 834 -571.7101276825 -1.24D-06 4.00D-05 8.03D-07 1514.0
1.26D-06 4.51D-08
d= 0,ls=0.5,diis 835 -571.7101292121 -1.53D-06 5.92D-05 7.99D-07 1515.7
1.82D-06 3.98D-08
d= 0,ls=0.5,diis 836 -571.7101313005 -2.09D-06 3.93D-05 8.14D-07 1517.5
1.05D-06 5.10D-08
d= 0,ls=0.5,diis 837 -571.7101328237 -1.52D-06 8.13D-05 7.99D-07 1519.3
2.75D-06 3.93D-08
d= 0,ls=0.5,diis 838 -571.7101355855 -2.76D-06 6.07D-05 8.70D-07 1521.0
1.54D-06 1.04D-07
d= 0,ls=0.5,diis 839 -571.7101377960 -2.21D-06 2.65D-05 8.36D-07 1522.7
1.09D-06 6.50D-08
d= 0,ls=0.5,diis 840 -571.7101389487 -1.15D-06 6.62D-05 8.01D-07 1524.5
2.30D-06 4.55D-08
d= 0,ls=0.5,diis 841 -571.7101412750 -2.33D-06 9.36D-05 8.28D-07 1526.2
2.83D-06 6.45D-08
d= 0,ls=0.5,diis 842 -571.7101444093 -3.13D-06 6.98D-05 9.30D-07 1527.9
1.75D-06 1.59D-07
d= 0,ls=0.5,diis 843 -571.7101469234 -2.51D-06 8.74D-05 8.70D-07 1529.8
2.39D-06 9.28D-08
d= 0,ls=0.5,diis 844 -571.7101499028 -2.98D-06 5.72D-05 9.23D-07 1531.8
1.47D-06 1.43D-07
d= 0,ls=0.5,diis 845 -571.7101520384 -2.14D-06 3.22D-05 8.35D-07 1533.6
1.07D-06 6.17D-08
d= 0,ls=0.5,diis 846 -571.7101533825 -1.34D-06 2.69D-05 7.99D-07 1535.4
8.43D-07 4.10D-08
d= 0,ls=0.5,diis 847 -571.7101545230 -1.14D-06 6.99D-05 8.01D-07 1537.2
2.32D-06 4.67D-08
d= 0,ls=0.5,diis 848 -571.7101568969 -2.37D-06 7.60D-05 8.26D-07 1539.2
2.10D-06 6.62D-08
d= 0,ls=0.5,diis 849 -571.7101594874 -2.59D-06 1.14D-04 8.59D-07 1541.0
3.32D-06 9.15D-08
d= 0,ls=0.5,diis 850 -571.7101631525 -3.67D-06 1.57D-04 1.04D-06 1542.8
4.38D-06 2.56D-07
d= 0,ls=0.5,diis 851 -571.7101680339 -4.88D-06 1.11D-04 1.42D-06 1544.5
2.57D-06 6.04D-07
d= 0,ls=0.5,diis 852 -571.7101718615 -3.83D-06 1.56D-04 1.15D-06 1546.3
4.17D-06 3.18D-07
d= 0,ls=0.5,diis 853 -571.7101767781 -4.92D-06 1.48D-04 1.47D-06 1548.1
3.47D-06 6.25D-07
d= 0,ls=0.5,diis 854 -571.7101815416 -4.76D-06 1.35D-04 1.44D-06 1549.9
3.15D-06 5.79D-07
d= 0,ls=0.5,diis 855 -571.7101859915 -4.45D-06 1.08D-04 1.34D-06 1551.7
2.52D-06 4.80D-07
d= 0,ls=0.5,diis 856 -571.7101897193 -3.73D-06 1.09D-04 1.14D-06 1553.6
2.58D-06 2.97D-07
d= 0,ls=0.5,diis 857 -571.7101932298 -3.51D-06 9.42D-05 1.07D-06 1555.3
2.13D-06 2.53D-07
d= 0,ls=0.5,diis 858 -571.7101963494 -3.12D-06 1.61D-05 9.78D-07 1557.1
2.08D-06 1.83D-07
d= 0,ls=0.5,diis 859 -571.7101970107 -6.61D-07 2.23D-05 8.10D-07 1558.9
8.19D-07 6.68D-08
d= 0,ls=0.5,diis 860 -571.7101979652 -9.54D-07 7.32D-05 8.04D-07 1560.8
2.46D-06 5.74D-08
d= 0,ls=0.5,diis 861 -571.7102003577 -2.39D-06 1.73D-04 8.22D-07 1562.5
5.29D-06 7.16D-08
d= 0,ls=0.5,diis 862 -571.7102053675 -5.01D-06 2.33D-04 1.41D-06 1564.3
6.01D-06 6.47D-07
d= 0,ls=0.5,diis 863 -571.7102119623 -6.59D-06 2.26D-04 2.31D-06 1566.1
5.03D-06 1.45D-06
d= 0,ls=0.5,diis 864 -571.7102186433 -6.68D-06 1.99D-04 2.45D-06 1567.9
4.23D-06 1.49D-06
d= 0,ls=0.5,diis 865 -571.7102247797 -6.14D-06 1.71D-04 2.15D-06 1569.6
3.58D-06 1.17D-06
d= 0,ls=0.5,diis 866 -571.7102301432 -5.36D-06 2.66D-04 1.77D-06 1571.4
6.60D-06 8.20D-07
d= 0,ls=0.5,diis 867 -571.7102374800 -7.34D-06 1.68D-04 2.97D-06 1573.2
3.58D-06 1.99D-06
d= 0,ls=0.5,diis 868 -571.7102430335 -5.55D-06 1.02D-04 1.88D-06 1575.0
2.69D-06 8.78D-07
d= 0,ls=0.5,diis 869 -571.7102465710 -3.54D-06 2.41D-04 1.12D-06 1576.8
6.43D-06 2.65D-07
d= 0,ls=0.5,diis 870 -571.7102529631 -6.39D-06 2.60D-04 2.35D-06 1578.6
5.80D-06 1.51D-06
d= 0,ls=0.5,diis 871 -571.7102600132 -7.05D-06 3.25D-05 2.96D-06 1580.4
4.66D-06 2.02D-06
d= 0,ls=0.5,diis 872 -571.7102617877 -1.77D-06 2.14D-04 8.43D-07 1582.3
6.36D-06 6.47D-08
d= 0,ls=0.5,diis 873 -571.7102674030 -5.62D-06 2.84D-04 1.86D-06 1584.1
6.67D-06 1.08D-06
d= 0,ls=0.5,diis 874 -571.7102745995 -7.20D-06 3.01D-04 3.19D-06 1585.9
6.35D-06 2.29D-06
d= 0,ls=0.5,diis 875 -571.7102824150 -7.82D-06 1.93D-04 3.82D-06 1587.7
3.87D-06 2.76D-06
d= 0,ls=0.5,diis 876 -571.7102883731 -5.96D-06 5.53D-05 2.23D-06 1589.4
3.10D-06 1.19D-06
d= 0,ls=0.5,diis 877 -571.7102908042 -2.43D-06 2.66D-04 8.97D-07 1591.2
7.68D-06 1.03D-07
d= 0,ls=0.5,diis 878 -571.7102973076 -6.50D-06 4.11D-04 2.60D-06 1593.0
1.01D-05 1.77D-06
d= 0,ls=0.5,diis 879 -571.7103065987 -9.29D-06 6.71D-05 6.15D-06 1594.7
5.79D-06 5.10D-06
d= 0,ls=0.5,diis 880 -571.7103102838 -3.69D-06 1.82D-04 1.11D-06 1596.5
4.73D-06 2.05D-07
d= 0,ls=0.5,diis 881 -571.7103150761 -4.79D-06 3.56D-04 1.65D-06 1598.3
9.22D-06 8.21D-07
d= 0,ls=0.5,diis 882 -571.7103229942 -7.92D-06 1.79D-04 4.62D-06 1600.0
3.83D-06 3.83D-06
d= 0,ls=0.5,diis 883 -571.7103284749 -5.48D-06 6.27D-04 2.11D-06 1601.8
1.71D-05 1.16D-06
d= 0,ls=0.5,diis 884 -571.7103398295 -1.14D-05 4.42D-04 1.31D-05 1603.6
8.39D-06 1.22D-05
d= 0,ls=0.5,diis 885 -571.7103510318 -1.12D-05 3.38D-04 9.35D-06 1605.4
6.59D-06 7.53D-06
d= 0,ls=0.5,diis 886 -571.7103600512 -9.02D-06 2.44D-04 6.16D-06 1607.2
5.15D-06 4.54D-06
d= 0,ls=0.5,diis 887 -571.7103668089 -6.76D-06 4.97D-05 3.77D-06 1609.0
5.89D-06 2.46D-06
d= 0,ls=0.5,diis 888 -571.7103683556 -1.55D-06 4.24D-04 7.87D-07 1611.0
1.36D-05 1.07D-07
d= 0,ls=0.5,diis 889 -571.7103760094 -7.65D-06 2.65D-04 5.87D-06 1612.8
5.61D-06 5.36D-06
d= 0,ls=0.5,diis 890 -571.7103824333 -6.42D-06 3.17D-04 3.73D-06 1614.6
7.47D-06 2.78D-06
d= 0,ls=0.5,diis 891 -571.7103889819 -6.55D-06 2.76D-04 4.59D-06 1616.5
6.12D-06 3.90D-06
d= 0,ls=0.5,diis 892 -571.7103950306 -6.05D-06 2.35D-04 3.92D-06 1618.2
5.40D-06 3.22D-06
d= 0,ls=0.5,diis 893 -571.7104003257 -5.30D-06 1.14D-04 3.06D-06 1620.0
3.63D-06 2.49D-06
d= 0,ls=0.5,diis 894 -571.7104036611 -3.34D-06 1.95D-04 1.33D-06 1621.7
5.22D-06 7.76D-07
d= 0,ls=0.5,diis 895 -571.7104076435 -3.98D-06 2.82D-04 1.87D-06 1623.5
7.18D-06 1.33D-06
d= 0,ls=0.5,diis 896 -571.7104127510 -5.11D-06 2.05D-04 3.32D-06 1625.3
4.79D-06 2.74D-06
d= 0,ls=0.5,diis 897 -571.7104172560 -4.50D-06 1.59D-04 2.26D-06 1627.1
4.01D-06 1.55D-06
d= 0,ls=0.5,diis 898 -571.7104208235 -3.57D-06 3.24D-04 1.58D-06 1628.8
8.40D-06 9.68D-07
d= 0,ls=0.5,diis 899 -571.7104262254 -5.40D-06 4.61D-04 3.82D-06 1630.6
1.08D-05 3.03D-06
d= 0,ls=0.5,diis 900 -571.7104333101 -7.08D-06 2.70D-04 7.39D-06 1632.4
6.24D-06 5.73D-06
d= 0,ls=0.5,diis 901 -571.7104393506 -6.04D-06 2.90D-04 3.72D-06 1634.2
7.10D-06 2.38D-06
d= 0,ls=0.5,diis 902 -571.7104443631 -5.01D-06 2.56D-04 3.96D-06 1636.0
6.15D-06 3.08D-06
d= 0,ls=0.5,diis 903 -571.7104489084 -4.55D-06 3.23D-04 3.36D-06 1637.8
7.73D-06 2.58D-06
d= 0,ls=0.5,diis 904 -571.7104537468 -4.84D-06 2.22D-04 4.43D-06 1639.5
5.36D-06 3.52D-06
d= 0,ls=0.5,diis 905 -571.7104579145 -4.17D-06 3.31D-04 2.70D-06 1641.3
8.16D-06 1.88D-06
d= 0,ls=0.5,diis 906 -571.7104622948 -4.38D-06 2.65D-04 4.45D-06 1643.1
6.23D-06 3.55D-06
d= 0,ls=0.5,diis 907 -571.7104663474 -4.05D-06 5.82D-05 3.61D-06 1644.8
6.43D-06 2.76D-06
d= 0,ls=0.5,diis 908 -571.7104674381 -1.09D-06 6.60D-05 6.79D-07 1646.6
2.98D-06 3.05D-07
d= 0,ls=0.5,diis 909 -571.7104686700 -1.23D-06 2.98D-04 6.80D-07 1648.5
8.43D-06 3.78D-07
d= 0,ls=0.5,diis 910 -571.7104721175 -3.45D-06 1.96D-04 2.73D-06 1650.3
4.77D-06 2.08D-06
d= 0,ls=0.5,diis 911 -571.7104750787 -2.96D-06 2.83D-04 1.94D-06 1652.1
7.01D-06 1.32D-06
d= 0,ls=0.5,diis 912 -571.7104784674 -3.39D-06 2.10D-04 3.07D-06 1653.9
5.26D-06 2.22D-06
d= 0,ls=0.5,diis 913 -571.7104815520 -3.08D-06 2.86D-04 2.22D-06 1655.7
7.08D-06 1.48D-06
d= 0,ls=0.5,diis 914 -571.7104847294 -3.18D-06 2.60D-04 3.26D-06 1657.5
6.18D-06 2.37D-06
d= 0,ls=0.5,diis 915 -571.7104880110 -3.28D-06 2.58D-04 2.90D-06 1659.2
6.08D-06 1.89D-06
d= 0,ls=0.5,diis 916 -571.7104910873 -3.08D-06 1.82D-04 2.80D-06 1661.0
4.63D-06 1.76D-06
d= 0,ls=0.5,diis 917 -571.7104937224 -2.64D-06 1.49D-04 1.71D-06 1662.8
4.04D-06 8.87D-07
d= 0,ls=0.5,diis 918 -571.7104959075 -2.19D-06 1.23D-04 1.17D-06 1664.5
5.16D-06 4.94D-07
d= 0,ls=0.5,diis 919 -571.7104958231 8.44D-08 2.55D-05 6.34D-07 1666.3
1.75D-06 3.48D-07
d= 0,ls=0.5,diis 920 -571.7104963380 -5.15D-07 2.44D-04 3.94D-07 1668.1
7.57D-06 1.03D-07
d= 0,ls=0.5,diis 921 -571.7104985979 -2.26D-06 2.33D-04 1.58D-06 1669.9
5.84D-06 1.02D-06
d= 0,ls=0.5,diis 922 -571.7105011342 -2.54D-06 6.86D-05 1.90D-06 1671.9
4.51D-06 9.85D-07
d= 0,ls=0.5,diis 923 -571.7105027578 -1.62D-06 3.96D-05 5.61D-07 1673.8
2.30D-06 1.97D-07
d= 0,ls=0.5,diis 924 -571.7105036263 -8.68D-07 2.42D-04 4.03D-07 1675.5
6.93D-06 1.22D-07
d= 0,ls=0.5,diis 925 -571.7105057581 -2.13D-06 2.35D-04 1.56D-06 1677.3
5.71D-06 8.48D-07
d= 0,ls=0.5,diis 926 -571.7105082094 -2.45D-06 2.44D-04 1.81D-06 1679.0
6.55D-06 7.80D-07
d= 0,ls=0.5,diis 927 -571.7105109778 -2.77D-06 2.51D-04 2.01D-06 1680.9
6.93D-06 7.98D-07
d= 0,ls=0.5,diis 928 -571.7105136372 -2.66D-06 6.23D-05 2.28D-06 1682.7
3.79D-06 9.87D-07
d= 0,ls=0.5,diis 929 -571.7105152141 -1.58D-06 1.60D-04 5.74D-07 1684.5
5.00D-06 1.65D-07
d= 0,ls=0.5,diis 930 -571.7105169172 -1.70D-06 1.65D-04 9.45D-07 1686.3
4.83D-06 3.66D-07
d= 0,ls=0.5,diis 931 -571.7105186265 -1.71D-06 8.58D-05 1.07D-06 1688.0
3.21D-06 4.25D-07
d= 0,ls=0.5,diis 932 -571.7105198902 -1.26D-06 2.75D-04 5.74D-07 1689.8
7.32D-06 1.86D-07
d= 0,ls=0.5,diis 933 -571.7105218291 -1.94D-06 1.78D-04 2.13D-06 1691.6
4.78D-06 9.41D-07
d= 0,ls=0.5,diis 934 -571.7105236228 -1.79D-06 1.58D-04 1.43D-06 1693.4
4.46D-06 5.65D-07
d= 0,ls=0.5,diis 935 -571.7105251520 -1.53D-06 1.60D-04 1.16D-06 1695.2
4.48D-06 4.54D-07
d= 0,ls=0.5,diis 936 -571.7105265514 -1.40D-06 1.62D-04 1.13D-06 1697.0
4.44D-06 4.44D-07
d= 0,ls=0.5,diis 937 -571.7105278775 -1.33D-06 1.27D-04 1.14D-06 1698.7
3.55D-06 4.52D-07
d= 0,ls=0.5,diis 938 -571.7105290653 -1.19D-06 9.34D-05 8.90D-07 1700.4
2.89D-06 3.32D-07
d= 0,ls=0.5,diis 939 -571.7105300332 -9.68D-07 8.98D-05 6.08D-07 1702.2
2.73D-06 2.01D-07
d= 0,ls=0.5,diis 940 -571.7105309168 -8.84D-07 1.17D-04 5.39D-07 1704.0
3.29D-06 1.77D-07
d= 0,ls=0.5,diis 941 -571.7105318499 -9.33D-07 8.05D-05 6.72D-07 1705.7
2.52D-06 2.46D-07
d= 0,ls=0.5,diis 942 -571.7105327050 -8.55D-07 1.08D-04 5.12D-07 1707.5
3.25D-06 1.75D-07
d= 0,ls=0.5,diis 943 -571.7105336444 -9.39D-07 8.11D-05 6.45D-07 1709.3
2.42D-06 2.69D-07
d= 0,ls=0.5,diis 944 -571.7105344158 -7.71D-07 2.21D-04 4.78D-07 1711.1
5.96D-06 1.54D-07
d= 0,ls=0.5,diis 945 -571.7105355108 -1.10D-06 1.50D-04 1.65D-06 1712.9
3.86D-06 8.14D-07
d= 0,ls=0.5,diis 946 -571.7105366687 -1.16D-06 5.87D-05 1.21D-06 1714.6
2.57D-06 5.44D-07
d= 0,ls=0.5,diis 947 -571.7105375567 -8.88D-07 1.14D-04 5.14D-07 1716.5
3.59D-06 1.98D-07
d= 0,ls=0.5,diis 948 -571.7105384088 -8.52D-07 1.09D-04 7.32D-07 1718.3
3.30D-06 3.52D-07
d= 0,ls=0.5,diis 949 -571.7105392810 -8.72D-07 1.63D-04 7.44D-07 1720.1
4.59D-06 3.60D-07
d= 0,ls=0.5,diis 950 -571.7105402285 -9.47D-07 1.52D-04 1.24D-06 1721.9
4.21D-06 6.74D-07
d= 0,ls=0.5,diis 951 -571.7105412415 -1.01D-06 1.05D-04 1.27D-06 1723.6
3.21D-06 6.89D-07
d= 0,ls=0.5,diis 952 -571.7105421727 -9.31D-07 9.75D-05 8.42D-07 1725.4
3.05D-06 4.20D-07
d= 0,ls=0.5,diis 953 -571.7105429687 -7.96D-07 1.50D-04 7.03D-07 1727.2
4.26D-06 3.41D-07
d= 0,ls=0.5,diis 954 -571.7105438142 -8.46D-07 1.14D-04 1.13D-06 1729.0
3.19D-06 6.34D-07
d= 0,ls=0.5,diis 955 -571.7105446616 -8.47D-07 1.03D-04 8.70D-07 1730.7
2.96D-06 4.41D-07
d= 0,ls=0.5,diis 956 -571.7105454153 -7.54D-07 9.21D-05 7.28D-07 1732.5
2.70D-06 3.53D-07
d= 0,ls=0.5,diis 957 -571.7105461137 -6.98D-07 1.49D-04 6.26D-07 1734.2
4.14D-06 2.94D-07
d= 0,ls=0.5,diis 958 -571.7105468254 -7.12D-07 7.47D-05 1.09D-06 1736.0
2.32D-06 6.07D-07
d= 0,ls=0.5,diis 959 -571.7105475586 -7.33D-07 2.52D-04 5.70D-07 1737.8
7.06D-06 2.52D-07
d= 0,ls=0.5,diis 960 -571.7105481820 -6.23D-07 1.21D-04 2.42D-06 1739.6
3.33D-06 1.54D-06
d= 0,ls=0.5,diis 961 -571.7105492154 -1.03D-06 3.72D-05 1.18D-06 1741.4
2.25D-06 6.34D-07
d= 0,ls=0.5,diis 962 -571.7105498634 -6.48D-07 2.32D-04 3.93D-07 1743.2
6.75D-06 1.44D-07
d= 0,ls=0.5,diis 963 -571.7105503393 -4.76D-07 1.51D-04 2.02D-06 1745.0
3.80D-06 1.33D-06
d= 0,ls=0.5,diis 964 -571.7105511603 -8.21D-07 9.37D-05 1.42D-06 1746.8
2.78D-06 8.38D-07
d= 0,ls=0.5,diis 965 -571.7105518898 -7.29D-07 2.86D-05 7.90D-07 1748.5
2.27D-06 4.26D-07
d= 0,ls=0.5,diis 966 -571.7105523800 -4.90D-07 7.46D-05 2.15D-07 1750.3
2.68D-06 4.83D-08
d= 0,ls=0.5,diis 967 -571.7105527876 -4.08D-07 5.30D-05 3.73D-07 1752.1
1.70D-06 1.67D-07
d= 0,ls=0.5,diis 968 -571.7105532101 -4.22D-07 3.22D-04 3.26D-07 1753.8
9.23D-06 1.22D-07
d= 0,ls=0.5,diis 969 -571.7105532890 -7.89D-08 3.38D-05 3.47D-06 1755.6
3.88D-06 2.34D-06
d= 0,ls=0.5,diis 970 -571.7105544400 -1.15D-06 1.22D-04 4.85D-07 1757.4
3.51D-06 1.76D-07
d= 0,ls=0.5,diis 971 -571.7105548733 -4.33D-07 1.84D-05 8.38D-07 1759.1
2.00D-06 4.63D-07
d= 0,ls=0.5,diis 972 -571.7105553480 -4.75D-07 1.83D-04 2.22D-07 1760.9
5.54D-06 5.29D-08
d= 0,ls=0.5,diis 973 -571.7105556931 -3.45D-07 1.82D-04 1.26D-06 1762.9
4.35D-06 7.86D-07
d= 0,ls=0.5,diis 974 -571.7105562722 -5.79D-07 1.26D-04 1.63D-06 1764.8
3.14D-06 9.84D-07
d= 0,ls=0.5,diis 975 -571.7105568808 -6.09D-07 2.17D-04 1.12D-06 1766.5
5.66D-06 6.22D-07
d= 0,ls=0.5,diis 976 -571.7105572502 -3.69D-07 9.52D-05 2.25D-06 1768.3
2.79D-06 1.46D-06
d= 0,ls=0.5,diis 977 -571.7105581252 -8.75D-07 1.19D-04 1.01D-06 1770.2
3.20D-06 5.57D-07
d= 0,ls=0.5,diis 978 -571.7105586449 -5.20D-07 5.47D-05 1.04D-06 1772.0
1.94D-06 6.23D-07
d= 0,ls=0.5,diis 979 -571.7105592571 -6.12D-07 3.07D-05 4.89D-07 1773.7
1.44D-06 2.42D-07
d= 0,ls=0.5,diis 980 -571.7105596398 -3.83D-07 2.49D-04 2.91D-07 1775.5
7.41D-06 1.14D-07
d= 0,ls=0.5,diis 981 -571.7105597699 -1.30D-07 1.84D-04 2.26D-06 1777.3
4.19D-06 1.60D-06
d= 0,ls=0.5,diis 982 -571.7105603811 -6.11D-07 4.84D-05 1.92D-06 1779.1
3.94D-06 1.23D-06
d= 0,ls=0.5,diis 983 -571.7105611686 -7.88D-07 7.91D-05 2.31D-07 1780.9
2.75D-06 6.68D-08
d= 0,ls=0.5,diis 984 -571.7105615185 -3.50D-07 2.16D-04 4.10D-07 1782.7
5.98D-06 2.14D-07
d= 0,ls=0.5,diis 985 -571.7105616978 -1.79D-07 1.44D-04 1.80D-06 1784.6
3.22D-06 1.22D-06
d= 0,ls=0.5,diis 986 -571.7105622695 -5.72D-07 2.07D-04 1.29D-06 1786.4
4.94D-06 7.69D-07
d= 0,ls=0.5,diis 987 -571.7105626576 -3.88D-07 8.22D-05 2.03D-06 1788.2
2.44D-06 1.31D-06
d= 0,ls=0.5,diis 988 -571.7105634329 -7.75D-07 3.00D-04 7.73D-07 1790.0
8.08D-06 4.08D-07
d= 0,ls=0.5,diis 989 -571.7105633427 9.03D-08 1.67D-04 3.44D-06 1791.7
3.65D-06 2.43D-06
d= 0,ls=0.5,diis 990 -571.7105642457 -9.03D-07 7.28D-05 1.88D-06 1793.5
4.56D-06 1.18D-06
d= 0,ls=0.5,diis 991 -571.7105650642 -8.18D-07 1.92D-04 2.34D-07 1795.2
6.14D-06 8.53D-08
d= 0,ls=0.5,diis 992 -571.7105652290 -1.65D-07 3.53D-04 1.28D-06 1797.0
8.72D-06 8.92D-07
d= 0,ls=0.5,diis 993 -571.7105648480 3.81D-07 1.29D-04 4.48D-06 1798.8
3.46D-06 3.17D-06
d= 0,ls=0.5,diis 994 -571.7105660322 -1.18D-06 8.17D-05 1.47D-06 1800.7
4.52D-06 8.46D-07
d= 0,ls=0.5,diis 995 -571.7105667450 -7.13D-07 9.55D-05 2.26D-07 1802.5
3.30D-06 9.36D-08
d= 0,ls=0.5,diis 996 -571.7105669925 -2.47D-07 2.58D-04 3.89D-07 1804.3
6.50D-06 2.09D-07
d= 0,ls=0.5,diis 997 -571.7105668830 1.09D-07 1.25D-04 2.14D-06 1806.1
2.47D-06 1.42D-06
d= 0,ls=0.5,diis 998 -571.7105674630 -5.80D-07 3.63D-05 9.89D-07 1807.9
1.75D-06 5.19D-07
d= 0,ls=0.5,diis 999 -571.7105679298 -4.67D-07 2.53D-04 2.96D-07 1809.8
6.73D-06 1.04D-07
d= 0,ls=0.5,diis 1000 -571.7105677709 1.59D-07 2.50D-04 2.07D-06 1811.5
4.97D-06 1.42D-06
d= 0,ls=0.5,diis 1001 -571.7105679196 -1.49D-07 1.39D-04 2.57D-06 1813.3
2.61D-06 1.66D-06
d= 0,ls=0.5,diis 1002 -571.7105686518 -7.32D-07 2.46D-04 1.24D-06 1815.1
5.27D-06 7.00D-07
d= 0,ls=0.5,diis 1003 -571.7105687005 -4.87D-08 7.22D-05 2.37D-06 1816.8
2.51D-06 1.58D-06
d= 0,ls=0.5,diis 1004 -571.7105694654 -7.65D-07 1.11D-04 6.57D-07 1818.6
2.38D-06 3.25D-07
d= 0,ls=0.5,diis 1005 -571.7105697239 -2.58D-07 4.96D-05 6.95D-07 1820.3
1.45D-06 4.10D-07
d= 0,ls=0.5,diis 1006 -571.7105700951 -3.71D-07 2.13D-04 2.77D-07 1822.1
5.29D-06 1.12D-07
d= 0,ls=0.5,diis 1007 -571.7105699990 9.61D-08 2.92D-04 1.43D-06 1823.9
6.12D-06 9.50D-07
d= 0,ls=0.5,diis 1008 -571.7105697125 2.87D-07 9.34D-05 2.99D-06 1825.7
2.70D-06 1.99D-06
d= 0,ls=0.5,diis 1009 -571.7105705234 -8.11D-07 9.69D-05 8.07D-07 1827.5
4.22D-06 3.94D-07
d= 0,ls=0.5,diis 1010 -571.7105709531 -4.30D-07 2.61D-04 2.29D-07 1829.6
7.95D-06 1.38D-07
d= 0,ls=0.5,diis 1011 -571.7105706977 2.55D-07 3.22D-04 1.75D-06 1831.4
6.57D-06 1.31D-06
d= 0,ls=0.5,diis 1012 -571.7105702780 4.20D-07 2.05D-04 3.52D-06 1833.2
3.34D-06 2.44D-06
d= 0,ls=0.5,diis 1013 -571.7105707842 -5.06D-07 2.00D-04 2.12D-06 1835.0
3.46D-06 1.31D-06
d= 0,ls=0.5,diis 1014 -571.7105710140 -2.30D-07 1.38D-04 1.87D-06 1836.8
2.46D-06 1.19D-06
d= 0,ls=0.5,diis 1015 -571.7105713899 -3.76D-07 1.66D-04 1.15D-06 1838.6
6.30D-06 7.20D-07
d= 0,ls=0.5,diis 1016 -571.7105719182 -5.28D-07 1.50D-04 4.98D-07 1840.4
2.77D-06 3.74D-07
d= 0,ls=0.5,diis 1017 -571.7105719714 -5.32D-08 1.74D-04 7.52D-07 1842.2
6.71D-06 4.89D-07
d= 0,ls=0.5,diis 1018 -571.7105721301 -1.59D-07 2.92D-04 6.20D-07 1844.0
6.82D-06 5.13D-07
d= 0,ls=0.5,diis 1019 -571.7105716127 5.17D-07 1.85D-04 2.56D-06 1845.8
3.23D-06 1.91D-06
d= 0,ls=0.5,diis 1020 -571.7105719038 -2.91D-07 1.24D-04 1.66D-06 1847.8
5.95D-06 1.10D-06
d= 0,ls=0.5,diis 1021 -571.7105725927 -6.89D-07 2.79D-04 2.61D-07 1849.6
9.02D-06 1.87D-07
d= 0,ls=0.5,diis 1022 -571.7105721676 4.25D-07 1.56D-04 2.12D-06 1851.3
2.94D-06 1.76D-06
d= 0,ls=0.5,diis 1023 -571.7105724375 -2.70D-07 1.17D-04 1.32D-06 1853.1
2.22D-06 9.12D-07
d= 0,ls=0.5,diis 1024 -571.7105726788 -2.41D-07 9.60D-05 8.65D-07 1854.8
1.99D-06 5.74D-07
d= 0,ls=0.5,diis 1025 -571.7105728827 -2.04D-07 1.03D-04 6.47D-07 1856.8
2.15D-06 4.38D-07
d= 0,ls=0.5,diis 1026 -571.7105730105 -1.28D-07 4.62D-05 6.05D-07 1858.6
1.23D-06 4.24D-07
d= 0,ls=0.5,diis 1027 -571.7105732281 -2.18D-07 4.90D-05 2.53D-07 1860.7
1.05D-06 1.38D-07
d= 0,ls=0.5,diis 1028 -571.7105733370 -1.09D-07 1.18D-04 2.08D-07 1862.6
2.91D-06 1.15D-07
d= 0,ls=0.5,diis 1029 -571.7105732935 4.35D-08 1.77D-04 5.49D-07 1864.3
4.06D-06 4.03D-07
d= 0,ls=0.5,diis 1030 -571.7105731439 1.50D-07 1.83D-05 1.23D-06 1866.1
2.57D-06 9.64D-07
d= 0,ls=0.5,diis 1031 -571.7105735316 -3.88D-07 9.68D-05 1.84D-07 1867.9
2.46D-06 7.32D-08
d= 0,ls=0.5,diis 1032 -571.7105735281 3.52D-09 8.83D-05 4.28D-07 1869.7
1.68D-06 3.06D-07
d= 0,ls=0.5,diis 1033 -571.7105735798 -5.17D-08 1.88D-04 4.25D-07 1871.5
4.26D-06 2.87D-07
d= 0,ls=0.5,diis 1034 -571.7105733604 2.19D-07 3.69D-05 1.27D-06 1873.3
1.98D-06 9.78D-07
d= 0,ls=0.5,diis 1035 -571.7105737143 -3.54D-07 2.90D-05 2.69D-07 1875.0
7.50D-07 1.40D-07
d= 0,ls=0.5,diis 1036 -571.7105738242 -1.10D-07 1.54D-04 1.58D-07 1876.7
3.98D-06 8.27D-08
d= 0,ls=0.5,diis 1037 -571.7105736530 1.71D-07 1.19D-04 8.26D-07 1878.5
2.08D-06 6.61D-07
d= 0,ls=0.5,diis 1038 -571.7105736932 -4.02D-08 1.82D-04 7.22D-07 1880.3
3.76D-06 5.20D-07
d= 0,ls=0.5,diis 1039 -571.7105735114 1.82D-07 1.13D-04 1.34D-06 1882.1
1.85D-06 1.04D-06
d= 0,ls=0.5,diis 1040 -571.7105736732 -1.62D-07 5.69D-05 7.99D-07 1883.9
1.19D-06 5.64D-07
d= 0,ls=0.5,diis 1041 -571.7105738592 -1.86D-07 2.19D-05 3.61D-07 1885.7
8.61D-07 2.32D-07
d= 0,ls=0.5,diis 1042 -571.7105739861 -1.27D-07 1.03D-05 1.61D-07 1887.5
6.94D-07 9.08D-08
d= 0,ls=0.5,diis 1043 -571.7105740910 -1.05D-07 9.07D-05 9.32D-08 1889.3
2.53D-06 4.08D-08
d= 0,ls=0.5,diis 1044 -571.7105740409 5.01D-08 8.12D-05 3.29D-07 1891.1
1.50D-06 2.52D-07
d= 0,ls=0.5,diis 1045 -571.7105740445 -3.61D-09 6.58D-05 3.58D-07 1892.9
1.09D-06 2.52D-07
d= 0,ls=0.5,diis 1046 -571.7105740910 -4.65D-08 8.52D-05 2.96D-07 1894.8
1.66D-06 1.95D-07
d= 0,ls=0.5,diis 1047 -571.7105740941 -3.12D-09 5.54D-05 4.08D-07 1896.6
8.99D-07 2.85D-07
d= 0,ls=0.5,diis 1048 -571.7105741634 -6.93D-08 9.42D-05 2.69D-07 1898.4
1.99D-06 1.72D-07
d= 0,ls=0.5,diis 1049 -571.7105741600 3.38D-09 6.85D-05 4.88D-07 1900.2
1.07D-06 3.46D-07
d= 0,ls=0.5,diis 1050 -571.7105742431 -8.31D-08 6.98D-05 3.67D-07 1902.1
1.19D-06 2.40D-07
d= 0,ls=0.5,diis 1051 -571.7105742733 -3.01D-08 6.26D-05 3.29D-07 1903.9
9.40D-07 2.24D-07
d= 0,ls=0.5,diis 1052 -571.7105743437 -7.04D-08 6.24D-05 2.77D-07 1905.7
8.80D-07 1.75D-07
d= 0,ls=0.5,diis 1053 -571.7105743929 -4.92D-08 9.94D-05 2.52D-07 1907.5
1.89D-06 1.52D-07
d= 0,ls=0.5,diis 1054 -571.7105743660 2.69D-08 8.75D-05 4.46D-07 1909.3
1.52D-06 3.03D-07
d= 0,ls=0.5,diis 1055 -571.7105743650 1.01D-09 6.53D-05 4.27D-07 1911.0
9.94D-07 3.03D-07
d= 0,ls=0.5,diis 1056 -571.7105744104 -4.54D-08 9.82D-05 3.05D-07 1912.8
1.84D-06 2.06D-07
d= 0,ls=0.5,diis 1057 -571.7105743635 4.69D-08 8.37D-05 4.65D-07 1914.6
3.45D-06 3.35D-07
d= 0,ls=0.5,diis 1058 -571.7105745403 -1.77D-07 4.80D-05 1.62D-07 1916.4
1.10D-06 1.08D-07
d= 0,ls=0.5,diis 1059 -571.7105746125 -7.22D-08 1.10D-05 1.50D-07 1918.2
6.79D-07 1.01D-07
d= 0,ls=0.5,diis 1060 -571.7105746828 -7.02D-08 2.56D-05 7.65D-08 1920.0
4.73D-07 3.77D-08
d= 0,ls=0.5,diis 1061 -571.7105747166 -3.39D-08 2.77D-05 9.52D-08 1921.8
4.15D-07 5.21D-08
d= 0,ls=0.5,diis 1062 -571.7105747499 -3.32D-08 1.90D-05 1.03D-07 1923.8
3.00D-07 5.71D-08
d= 0,ls=0.5,diis 1063 -571.7105747947 -4.49D-08 3.82D-05 8.74D-08 1925.6
7.09D-07 4.58D-08
d= 0,ls=0.5,diis 1064 -571.7105748415 -4.68D-08 1.04D-05 1.11D-07 1927.3
7.32D-07 6.27D-08
d= 0,ls=0.5,diis 1065 -571.7105748881 -4.66D-08 2.78D-05 6.80D-08 1929.0
8.13D-07 3.31D-08
d= 0,ls=0.5,diis 1066 -571.7105749555 -6.74D-08 1.43D-05 8.16D-08 1930.8
3.25D-07 4.20D-08
d= 0,ls=0.5,diis 1067 -571.7105750147 -5.93D-08 4.94D-06 7.18D-08 1932.6
3.04D-07 3.45D-08
Total DFT energy = -571.710575046857
One electron energy = -1082.681854844421
Coulomb energy = 490.849116583827
Exchange-Corr. energy = -39.215957565944
Nuclear repulsion energy = 59.338120779681
Numeric. integr. density = 37.999998790049
Total iterative time = 1930.0s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.429566D+01
MO Center= 1.7D+00, 2.2D-07, -4.3D-08, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.558806 2 N s 118 0.458225 2 N s
126 0.037624 2 N s 122 0.025961 2 N s
Vector 2 Occ=1.000000D+00 E=-1.162374D+01
MO Center= -2.0D-01, 4.9D-06, 3.4D-06, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.107300 1 Pr s 4 -1.001567 1 Pr s
3 0.572653 1 Pr s 2 -0.200634 1 Pr s
7 0.163304 1 Pr s 6 0.081092 1 Pr s
8 0.076053 1 Pr s 55 -0.054325 1 Pr dzz
53 -0.053984 1 Pr dyy 50 -0.049714 1 Pr dxx
Vector 3 Occ=1.000000D+00 E=-8.359407D+00
MO Center= -2.1D-01, -1.3D-05, 2.3D-05, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.703451 1 Pr px 11 0.312566 1 Pr px
17 -0.102359 1 Pr px
Vector 4 Occ=1.000000D+00 E=-8.344800D+00
MO Center= -2.0D-01, 3.6D-06, -1.9D-05, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.701820 1 Pr py 12 0.311594 1 Pr py
18 -0.098664 1 Pr py 16 0.054242 1 Pr pz
Vector 5 Occ=1.000000D+00 E=-8.338806D+00
MO Center= -2.0D-01, 7.4D-06, -7.1D-06, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.701797 1 Pr pz 13 0.311481 1 Pr pz
19 -0.098270 1 Pr pz 15 -0.054068 1 Pr py
Vector 6 Occ=1.000000D+00 E=-4.444175D+00
MO Center= -2.1D-01, -2.2D-06, 6.6D-05, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.012532 1 Pr dxy 39 0.633880 1 Pr dxy
45 0.236608 1 Pr dxy 36 -0.183976 1 Pr dyz
42 -0.114749 1 Pr dyz 34 0.059060 1 Pr dxz
48 -0.043515 1 Pr dyz 40 0.036989 1 Pr dxz
Vector 7 Occ=1.000000D+00 E=-4.432944D+00
MO Center= -2.1D-01, -2.6D-05, -2.0D-04, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.908756 1 Pr dxz 40 0.570020 1 Pr dxz
37 0.273731 1 Pr dzz 46 0.212160 1 Pr dxz
35 -0.177956 1 Pr dyy 43 0.171387 1 Pr dzz
41 -0.110925 1 Pr dyy 32 -0.096655 1 Pr dxx
49 0.064502 1 Pr dzz 38 -0.060413 1 Pr dxx
Vector 8 Occ=1.000000D+00 E=-4.425833D+00
MO Center= -2.1D-01, -4.3D-05, 8.7D-05, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.500404 1 Pr dzz 32 -0.422410 1 Pr dxx
34 -0.418490 1 Pr dxz 43 0.314228 1 Pr dzz
38 -0.264927 1 Pr dxx 40 -0.263011 1 Pr dxz
36 -0.124251 1 Pr dyz 49 0.116975 1 Pr dzz
44 -0.097590 1 Pr dxx 46 -0.097331 1 Pr dxz
Vector 9 Occ=1.000000D+00 E=-4.422769D+00
MO Center= -2.1D-01, 5.1D-05, -3.3D-05, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.004894 1 Pr dyz 42 0.630046 1 Pr dyz
48 0.235797 1 Pr dyz 33 0.184702 1 Pr dxy
39 0.116267 1 Pr dxy 34 -0.080278 1 Pr dxz
37 0.056234 1 Pr dzz 40 -0.050466 1 Pr dxz
32 -0.043693 1 Pr dxx 45 0.042768 1 Pr dxy
Vector 10 Occ=1.000000D+00 E=-4.420231D+00
MO Center= -2.1D-01, 5.8D-06, 7.1D-05, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.561078 1 Pr dyy 32 -0.406414 1 Pr dxx
41 0.353001 1 Pr dyy 38 -0.255675 1 Pr dxx
34 0.225107 1 Pr dxz 37 -0.156418 1 Pr dzz
40 0.141802 1 Pr dxz 47 0.130470 1 Pr dyy
43 -0.097423 1 Pr dzz 44 -0.093434 1 Pr dxx
Vector 11 Occ=1.000000D+00 E=-1.620632D+00
MO Center= -2.1D-01, -1.0D-04, -6.5D-05, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.762303 1 Pr s 4 -0.532590 1 Pr s
8 -0.345372 1 Pr s 3 0.270971 1 Pr s
44 -0.196958 1 Pr dxx 47 -0.195806 1 Pr dyy
49 -0.194917 1 Pr dzz 50 -0.177676 1 Pr dxx
53 -0.176694 1 Pr dyy 55 -0.175336 1 Pr dzz
Vector 12 Occ=1.000000D+00 E=-9.404375D-01
MO Center= 1.3D-01, -8.2D-05, -2.0D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.471239 1 Pr px 20 0.385140 1 Pr px
14 0.377896 1 Pr px 122 0.218411 2 N s
11 0.133603 1 Pr px 26 0.124829 1 Pr px
17 0.093103 1 Pr px 126 0.090382 2 N s
118 -0.075020 2 N s 123 -0.069320 2 N px
Vector 13 Occ=1.000000D+00 E=-8.780597D-01
MO Center= -2.2D-01, 1.4D-04, 6.1D-04, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.540093 1 Pr py 21 0.463036 1 Pr py
15 0.429906 1 Pr py 12 0.151514 1 Pr py
27 0.112478 1 Pr py 18 0.102195 1 Pr py
25 0.041447 1 Pr pz 22 0.035538 1 Pr pz
16 0.033000 1 Pr pz 51 -0.027994 1 Pr dxy
Vector 14 Occ=1.000000D+00 E=-8.757037D-01
MO Center= -2.1D-01, -1.6D-04, -6.3D-04, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.540619 1 Pr pz 22 0.462366 1 Pr pz
16 0.429480 1 Pr pz 13 0.151357 1 Pr pz
28 0.113071 1 Pr pz 19 0.101667 1 Pr pz
24 -0.041487 1 Pr py 21 -0.035477 1 Pr py
15 -0.032950 1 Pr py 74 -0.026844 1 Pr fxxz
Vector 15 Occ=1.000000D+00 E=-6.245752D-01
MO Center= 1.3D+00, 1.6D-04, -3.5D-05, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.544201 2 N s 126 0.422221 2 N s
23 -0.261450 1 Pr px 20 -0.236307 1 Pr px
14 -0.200587 1 Pr px 118 -0.182888 2 N s
50 0.123742 1 Pr dxx 117 -0.118442 2 N s
5 0.099338 1 Pr s 53 -0.092008 1 Pr dyy
Vector 16 Occ=1.000000D+00 E=-2.797542D-01
MO Center= 1.2D+00, 1.6D-03, 6.6D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.402935 1 Pr fxyy 123 0.374647 2 N px
50 -0.334456 1 Pr dxx 127 0.292980 2 N px
85 0.263050 1 Pr fxyy 75 0.258995 1 Pr fxyy
119 0.255048 2 N px 55 0.207382 1 Pr dzz
53 0.192752 1 Pr dyy 95 0.164584 1 Pr fxyy
Vector 17 Occ=1.000000D+00 E=-2.673715D-01
MO Center= -6.4D-02, -3.1D-03, -3.5D-02, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.450295 1 Pr fxyz 76 0.933905 1 Pr fxyz
70 0.900602 1 Pr fyzz 86 0.733574 1 Pr fxyz
80 0.579005 1 Pr fyzz 63 -0.465723 1 Pr fxxy
90 0.464946 1 Pr fyzz 96 0.328760 1 Pr fxyz
73 -0.300931 1 Pr fxxy 83 -0.244261 1 Pr fxxy
Vector 18 Occ=1.000000D+00 E=-2.654958D-01
MO Center= -4.7D-02, -1.0D-03, 2.7D-02, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.840321 1 Pr fxyy 67 -0.783071 1 Pr fxzz
69 -0.567357 1 Pr fyyz 75 0.542405 1 Pr fxyy
77 -0.504253 1 Pr fxzz 87 -0.412884 1 Pr fxzz
85 0.409504 1 Pr fxyy 64 -0.371805 1 Pr fxxz
79 -0.365575 1 Pr fyyz 71 0.311940 1 Pr fzzz
Vector 19 Occ=1.000000D+00 E=-2.433966D-01
MO Center= 1.2D+00, -1.8D-02, -3.3D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.419634 1 Pr dxz 125 0.333141 2 N pz
129 0.299820 2 N pz 65 0.255101 1 Pr fxyy
58 0.251343 1 Pr dxz 69 -0.244853 1 Pr fyyz
67 -0.226101 1 Pr fxzz 121 0.225981 2 N pz
75 0.165679 1 Pr fxyy 64 0.163313 1 Pr fxxz
Vector 20 Occ=1.000000D+00 E=-2.425353D-01
MO Center= 1.1D+00, 2.2D-02, 3.4D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.513868 1 Pr fxyz 51 0.429990 1 Pr dxy
76 0.333030 1 Pr fxyz 124 0.327945 2 N py
128 0.295217 2 N py 86 0.264195 1 Pr fxyz
70 0.262578 1 Pr fyzz 57 0.257033 1 Pr dxy
120 0.222370 2 N py 80 0.168572 1 Pr fyzz
Vector 21 Occ=1.000000D+00 E=-1.464874D-01
MO Center= -8.8D-01, -1.3D-03, -1.1D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.778401 1 Pr s 26 -0.334412 1 Pr px
10 0.278694 1 Pr s 8 -0.213114 1 Pr s
5 0.209859 1 Pr s 29 -0.204409 1 Pr px
50 -0.201806 1 Pr dxx 4 -0.146880 1 Pr s
97 0.145041 1 Pr fxzz 95 0.143484 1 Pr fxyy
Vector 22 Occ=0.000000D+00 E=-8.738257D-02
MO Center= -4.0D-01, -1.6D-03, -1.0D-02, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.704269 1 Pr fxzz 65 0.688036 1 Pr fxyy
62 -0.463824 1 Pr fxxx 77 0.461313 1 Pr fxzz
75 0.450334 1 Pr fxyy 126 -0.367274 2 N s
87 0.354507 1 Pr fxzz 69 0.349840 1 Pr fyyz
85 0.345599 1 Pr fxyy 56 0.339598 1 Pr dxx
Vector 23 Occ=0.000000D+00 E=-7.338745D-02
MO Center= -4.4D-01, -2.5D-03, 3.7D-02, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.116034 1 Pr fxxz 74 0.739467 1 Pr fxxz
84 0.608938 1 Pr fxxz 69 -0.542785 1 Pr fyyz
52 -0.446856 1 Pr dxz 58 -0.422725 1 Pr dxz
79 -0.361117 1 Pr fyyz 94 0.356294 1 Pr fxxz
89 -0.307465 1 Pr fyyz 65 0.263016 1 Pr fxyy
Vector 24 Occ=0.000000D+00 E=-6.827703D-02
MO Center= -4.6D-01, 2.9D-04, -2.3D-02, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.087688 1 Pr fxxy 73 0.723257 1 Pr fxxy
83 0.595948 1 Pr fxxy 51 -0.474413 1 Pr dxy
57 -0.457735 1 Pr dxy 68 -0.399954 1 Pr fyyy
93 0.353104 1 Pr fxxy 78 -0.265107 1 Pr fyyy
88 -0.230754 1 Pr fyyy 66 0.205980 1 Pr fxyz
Vector 25 Occ=0.000000D+00 E=-5.599487D-02
MO Center= -2.8D-01, 1.3D-02, 1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.042922 1 Pr dyz 60 1.009472 1 Pr dyz
36 -0.277952 1 Pr dyz 70 0.262307 1 Pr fyzz
66 -0.243090 1 Pr fxyz 96 -0.203542 1 Pr fxyz
106 -0.188159 1 Pr gxxyz 80 0.174453 1 Pr fyzz
113 -0.172143 1 Pr gyyyz 115 -0.170860 1 Pr gyzzz
Vector 26 Occ=0.000000D+00 E=-5.558002D-02
MO Center= -2.6D-01, -8.2D-03, -9.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -0.531843 1 Pr dzz 53 0.522940 1 Pr dyy
61 -0.513811 1 Pr dzz 59 0.508031 1 Pr dyy
69 -0.216842 1 Pr fyyz 79 -0.143967 1 Pr fyyz
37 0.142237 1 Pr dzz 35 -0.138860 1 Pr dyy
54 0.130568 1 Pr dyz 60 0.126493 1 Pr dyz
Vector 27 Occ=0.000000D+00 E=-4.059034D-02
MO Center= -5.7D-01, -5.7D-03, 3.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.864143 1 Pr py 57 -0.405835 1 Pr dxy
66 0.318045 1 Pr fxyz 51 -0.314339 1 Pr dxy
63 -0.306515 1 Pr fxxy 24 -0.234575 1 Pr py
70 -0.230773 1 Pr fyzz 76 0.211872 1 Pr fxyz
73 -0.200393 1 Pr fxxy 68 0.188411 1 Pr fyyy
Vector 28 Occ=0.000000D+00 E=-4.035149D-02
MO Center= -6.1D-01, -3.0D-03, -7.2D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.889424 1 Pr pz 58 -0.429710 1 Pr dxz
52 -0.333414 1 Pr dxz 69 0.305455 1 Pr fyyz
64 -0.277193 1 Pr fxxz 25 -0.241248 1 Pr pz
79 0.208524 1 Pr fyyz 74 -0.180006 1 Pr fxxz
89 0.169327 1 Pr fyyz 22 -0.157957 1 Pr pz
Vector 29 Occ=0.000000D+00 E=-3.414763D-02
MO Center= -1.6D-01, 1.1D-02, -1.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.372727 1 Pr fxyz 76 0.918118 1 Pr fxyz
70 -0.857647 1 Pr fyzz 86 0.768734 1 Pr fxyz
80 -0.576332 1 Pr fyzz 90 -0.488142 1 Pr fyzz
96 0.459766 1 Pr fxyz 100 -0.309621 1 Pr fyzz
63 0.272328 1 Pr fxxy 30 -0.263381 1 Pr py
Vector 30 Occ=0.000000D+00 E=-3.230025D-02
MO Center= -2.1D-01, -4.3D-03, 9.1D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.864916 1 Pr fyyz 67 -0.665469 1 Pr fxzz
79 0.576801 1 Pr fyyz 65 0.506104 1 Pr fxyy
89 0.484472 1 Pr fyyz 77 -0.445741 1 Pr fxzz
87 -0.380618 1 Pr fxzz 71 -0.366314 1 Pr fzzz
75 0.338093 1 Pr fxyy 99 0.316476 1 Pr fyyz
Vector 31 Occ=0.000000D+00 E=-1.786743D-02
MO Center= -1.1D+00, -9.1D-05, 2.8D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.468081 1 Pr s 130 -1.441388 2 N s
29 1.367105 1 Pr px 10 -0.481376 1 Pr s
126 0.465991 2 N s 56 -0.429074 1 Pr dxx
26 0.421545 1 Pr px 67 0.278385 1 Pr fxzz
50 -0.244861 1 Pr dxx 59 -0.229058 1 Pr dyy
Vector 32 Occ=0.000000D+00 E= 2.454003D-02
MO Center= 2.1D-01, -2.0D-04, 3.0D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 6.852730 1 Pr s 10 -3.136560 1 Pr s
59 -1.237825 1 Pr dyy 61 -1.237596 1 Pr dzz
56 -1.227556 1 Pr dxx 50 -0.577665 1 Pr dxx
53 -0.406270 1 Pr dyy 55 -0.405276 1 Pr dzz
8 -0.367388 1 Pr s 29 -0.307356 1 Pr px
Vector 33 Occ=0.000000D+00 E= 4.498037D-02
MO Center= 2.4D-01, 6.0D-03, 1.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.039617 1 Pr dxy 51 0.906643 1 Pr dxy
30 0.857938 1 Pr py 27 -0.682111 1 Pr py
63 0.431915 1 Pr fxxy 132 -0.386134 2 N py
83 0.370070 1 Pr fxxy 100 0.327740 1 Pr fyzz
128 -0.326548 2 N py 98 0.314035 1 Pr fyyy
Vector 34 Occ=0.000000D+00 E= 4.567829D-02
MO Center= 2.3D-01, -5.6D-03, -1.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.053024 1 Pr dxz 52 0.908791 1 Pr dxz
31 0.856883 1 Pr pz 28 -0.690954 1 Pr pz
64 0.419591 1 Pr fxxz 133 -0.383818 2 N pz
84 0.363889 1 Pr fxxz 129 -0.327967 2 N pz
99 0.323617 1 Pr fyyz 101 0.323135 1 Pr fzzz
Vector 35 Occ=0.000000D+00 E= 8.401201D-02
MO Center= 4.0D-01, 2.5D-04, 1.2D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.152066 1 Pr s 130 -3.425039 2 N s
131 1.822540 2 N px 29 1.662328 1 Pr px
26 1.476505 1 Pr px 10 -0.924517 1 Pr s
126 -0.924830 2 N s 56 0.919347 1 Pr dxx
59 -0.637889 1 Pr dyy 61 -0.637713 1 Pr dzz
Vector 36 Occ=0.000000D+00 E= 1.551666D-01
MO Center= 1.9D+00, 2.2D-03, 7.7D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.732898 2 N py 27 -0.809907 1 Pr py
30 -0.671447 1 Pr py 128 -0.519115 2 N py
93 0.411289 1 Pr fxxy 100 0.364816 1 Pr fyzz
98 0.360596 1 Pr fyyy 51 -0.328509 1 Pr dxy
57 -0.272574 1 Pr dxy 83 0.206469 1 Pr fxxy
Vector 37 Occ=0.000000D+00 E= 1.553090D-01
MO Center= 1.9D+00, 4.4D-04, -4.3D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.735244 2 N pz 28 -0.796336 1 Pr pz
31 -0.676276 1 Pr pz 129 -0.518366 2 N pz
94 0.405081 1 Pr fxxz 99 0.354714 1 Pr fyyz
101 0.356394 1 Pr fzzz 52 -0.329270 1 Pr dxz
58 -0.279304 1 Pr dxz 84 0.203290 1 Pr fxxz
Vector 38 Occ=0.000000D+00 E= 1.620173D-01
MO Center= 1.2D+00, -1.8D-03, 5.0D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 6.994699 1 Pr s 130 -4.565066 2 N s
29 2.028631 1 Pr px 126 1.769582 2 N s
59 -1.714204 1 Pr dyy 61 -1.713575 1 Pr dzz
56 -0.785216 1 Pr dxx 127 0.685497 2 N px
92 0.542772 1 Pr fxxx 26 -0.477947 1 Pr px
Vector 39 Occ=0.000000D+00 E= 1.867369D-01
MO Center= 1.4D+00, -1.1D-03, -2.2D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 6.699093 1 Pr s 130 4.519034 2 N s
59 -3.053430 1 Pr dyy 61 -3.053806 1 Pr dzz
126 -2.985345 2 N s 56 -2.354807 1 Pr dxx
131 -2.349424 2 N px 10 -1.764418 1 Pr s
26 -1.302516 1 Pr px 29 -0.838007 1 Pr px
Vector 40 Occ=0.000000D+00 E= 1.919399D-01
MO Center= -1.8D-01, -3.3D-06, 5.3D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.195983 1 Pr py 93 -2.710382 1 Pr fxxy
98 -2.601488 1 Pr fyyy 100 -2.598870 1 Pr fyzz
30 -1.279183 1 Pr py 88 -1.152866 1 Pr fyyy
90 -1.149986 1 Pr fyzz 83 -1.093248 1 Pr fxxy
18 -0.740656 1 Pr py 21 0.567605 1 Pr py
Vector 41 Occ=0.000000D+00 E= 1.924042D-01
MO Center= -1.8D-01, -2.5D-04, 6.5D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 6.203695 1 Pr pz 94 -2.715720 1 Pr fxxz
99 -2.604664 1 Pr fyyz 101 -2.604880 1 Pr fzzz
31 -1.275904 1 Pr pz 89 -1.154636 1 Pr fyyz
91 -1.153557 1 Pr fzzz 84 -1.095561 1 Pr fxxz
19 -0.741281 1 Pr pz 22 0.568969 1 Pr pz
Vector 42 Occ=0.000000D+00 E= 2.183870D-01
MO Center= -5.9D-01, 1.0D-04, -9.6D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 18.781647 1 Pr s 56 -4.570407 1 Pr dxx
59 -4.188741 1 Pr dyy 61 -4.188219 1 Pr dzz
26 4.151779 1 Pr px 130 -3.777314 2 N s
10 -3.258641 1 Pr s 131 2.056704 2 N px
95 -1.597846 1 Pr fxyy 97 -1.589839 1 Pr fxzz
Vector 43 Occ=0.000000D+00 E= 3.254990D-01
MO Center= -2.1D-01, 2.2D-04, 2.9D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.955160 1 Pr dyy 61 -0.957758 1 Pr dzz
112 -0.502455 1 Pr gyyyy 116 0.501684 1 Pr gzzzz
105 -0.495252 1 Pr gxxyy 107 0.492080 1 Pr gxxzz
47 -0.318698 1 Pr dyy 49 0.318925 1 Pr dzz
35 0.153931 1 Pr dyy 37 -0.153926 1 Pr dzz
Vector 44 Occ=0.000000D+00 E= 3.255638D-01
MO Center= -2.1D-01, 2.0D-04, -4.3D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.912748 1 Pr dyz 113 -1.004436 1 Pr gyyyz
115 -1.006040 1 Pr gyzzz 106 -0.982656 1 Pr gxxyz
48 -0.637671 1 Pr dyz 36 0.307833 1 Pr dyz
54 -0.276524 1 Pr dyz 42 0.271242 1 Pr dyz
96 -0.063860 1 Pr fxyz
Vector 45 Occ=0.000000D+00 E= 3.814282D-01
MO Center= -9.8D-02, 3.0D-03, 1.1D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.709533 1 Pr dxy 108 -1.036813 1 Pr gxyyy
110 -1.029639 1 Pr gxyzz 132 -0.964512 2 N py
103 -0.885256 1 Pr gxxxy 27 0.762244 1 Pr py
45 -0.612411 1 Pr dxy 30 0.459635 1 Pr py
93 -0.289029 1 Pr fxxy 33 0.285863 1 Pr dxy
Vector 46 Occ=0.000000D+00 E= 3.826461D-01
MO Center= -1.0D-01, -5.7D-04, 4.4D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.705737 1 Pr dxz 109 -1.038908 1 Pr gxyyz
111 -1.037883 1 Pr gxzzz 133 -0.961454 2 N pz
104 -0.892040 1 Pr gxxxz 28 0.754142 1 Pr pz
46 -0.613380 1 Pr dxz 31 0.458977 1 Pr pz
34 0.286018 1 Pr dxz 94 -0.284918 1 Pr fxxz
Vector 47 Occ=0.000000D+00 E= 3.881906D-01
MO Center= -6.7D-01, -1.4D-03, -3.3D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -5.057254 2 N s 9 4.947122 1 Pr s
26 4.744357 1 Pr px 126 -3.373170 2 N s
56 2.704473 1 Pr dxx 29 1.594406 1 Pr px
131 1.534462 2 N px 95 -1.254841 1 Pr fxyy
97 -1.252502 1 Pr fxzz 127 1.095468 2 N px
Vector 48 Occ=0.000000D+00 E= 4.126459D-01
MO Center= 1.1D+00, -1.3D-03, -3.3D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 13.015028 1 Pr px 130 -7.806707 2 N s
92 -4.597152 1 Pr fxxx 56 4.358514 1 Pr dxx
97 -4.261154 1 Pr fxzz 95 -4.231346 1 Pr fxyy
131 3.329560 2 N px 59 1.925943 1 Pr dyy
61 1.926266 1 Pr dzz 126 -1.740234 2 N s
Vector 49 Occ=0.000000D+00 E= 5.805044D-01
MO Center= -1.2D-01, -2.8D-05, 6.0D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.734780 1 Pr fxyy 97 -1.655569 1 Pr fxzz
99 -1.116289 1 Pr fyyz 67 0.402835 1 Pr fxzz
101 0.398959 1 Pr fzzz 65 -0.396549 1 Pr fxyy
87 0.261761 1 Pr fxzz 69 0.253180 1 Pr fyyz
85 -0.239421 1 Pr fxyy 100 -0.182384 1 Pr fyzz
Vector 50 Occ=0.000000D+00 E= 5.815490D-01
MO Center= -1.3D-01, -7.7D-04, -7.2D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.169163 1 Pr fxyz 100 1.403190 1 Pr fyzz
66 -0.752678 1 Pr fxyz 86 -0.474825 1 Pr fxyz
98 -0.428533 1 Pr fyyy 70 -0.310220 1 Pr fyzz
76 -0.302420 1 Pr fxyz 90 -0.191036 1 Pr fyzz
144 0.188221 2 N dyz 106 -0.134519 1 Pr gxxyz
Vector 51 Occ=0.000000D+00 E= 6.030895D-01
MO Center= -1.8D-01, 6.7D-04, -1.8D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.135885 1 Pr fxyz 100 -2.009822 1 Pr fyzz
98 0.679697 1 Pr fyyy 66 -0.574533 1 Pr fxyz
70 0.512385 1 Pr fyzz 86 -0.403430 1 Pr fxyz
90 0.357105 1 Pr fyzz 76 -0.257896 1 Pr fxyz
80 0.221939 1 Pr fyzz 68 -0.171730 1 Pr fyyy
Vector 52 Occ=0.000000D+00 E= 6.042601D-01
MO Center= -1.9D-01, -4.9D-04, 7.1D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.176149 1 Pr fyyz 95 0.918466 1 Pr fxyy
97 -0.839186 1 Pr fxzz 101 -0.708870 1 Pr fzzz
69 -0.554321 1 Pr fyyz 89 -0.383404 1 Pr fyyz
96 0.250680 1 Pr fxyz 67 0.239779 1 Pr fxzz
79 -0.239771 1 Pr fyyz 65 -0.235142 1 Pr fxyy
Vector 53 Occ=0.000000D+00 E= 6.827632D-01
MO Center= -5.3D-01, -1.3D-03, -2.7D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 11.923879 1 Pr s 56 -4.990236 1 Pr dxx
59 -3.810116 1 Pr dyy 61 -3.809641 1 Pr dzz
126 3.739837 2 N s 92 -2.771663 1 Pr fxxx
127 -2.078867 2 N px 8 -1.826738 1 Pr s
10 -1.611142 1 Pr s 53 -1.230272 1 Pr dyy
Vector 54 Occ=0.000000D+00 E= 6.983956D-01
MO Center= -7.2D-02, 3.9D-03, -1.9D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.992288 1 Pr fxxz 58 0.847101 1 Pr dxz
93 0.630918 1 Pr fxxy 64 -0.596618 1 Pr fxxz
104 -0.428211 1 Pr gxxxz 25 -0.400021 1 Pr pz
129 -0.378534 2 N pz 99 -0.321688 1 Pr fyyz
89 0.314247 1 Pr fyyz 91 0.307233 1 Pr fzzz
Vector 55 Occ=0.000000D+00 E= 6.988633D-01
MO Center= -7.3D-02, -2.3D-03, 7.4D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.996568 1 Pr fxxy 57 0.845637 1 Pr dxy
94 -0.631714 1 Pr fxxz 63 -0.597243 1 Pr fxxy
103 -0.426447 1 Pr gxxxy 24 -0.402034 1 Pr py
128 -0.377756 2 N py 98 -0.318605 1 Pr fyyy
88 0.316628 1 Pr fyyy 90 0.296073 1 Pr fyzz
Vector 56 Occ=0.000000D+00 E= 7.060885D-01
MO Center= 1.9D+00, 8.3D-04, -1.4D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.643145 2 N s 130 -5.057191 2 N s
9 3.719720 1 Pr s 122 -3.333711 2 N s
140 -1.864789 2 N dxx 143 -1.689911 2 N dyy
145 -1.689959 2 N dzz 29 1.180210 1 Pr px
59 -0.701956 1 Pr dyy 61 -0.701980 1 Pr dzz
Vector 57 Occ=0.000000D+00 E= 7.529014D-01
MO Center= -3.0D-02, 3.3D-04, 4.9D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 9.861565 1 Pr py 98 -6.432340 1 Pr fyyy
100 -6.430932 1 Pr fyzz 93 -6.161386 1 Pr fxxy
24 3.425496 1 Pr py 83 -3.135199 1 Pr fxxy
88 -3.104257 1 Pr fyyy 90 -3.105753 1 Pr fyzz
21 2.514951 1 Pr py 18 -1.825689 1 Pr py
Vector 58 Occ=0.000000D+00 E= 7.536728D-01
MO Center= -2.8D-02, -5.1D-05, -1.3D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 9.857582 1 Pr pz 99 -6.429938 1 Pr fyyz
101 -6.431551 1 Pr fzzz 94 -6.163319 1 Pr fxxz
25 3.430973 1 Pr pz 84 -3.136448 1 Pr fxxz
89 -3.105747 1 Pr fyyz 91 -3.105962 1 Pr fzzz
22 2.515101 1 Pr pz 19 -1.827006 1 Pr pz
Vector 59 Occ=0.000000D+00 E= 8.142833D-01
MO Center= 1.3D+00, -5.3D-04, -6.6D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.973044 2 N s 127 -3.093599 2 N px
9 2.777792 1 Pr s 92 -2.665743 1 Pr fxxx
95 -2.382987 1 Pr fxyy 97 -2.387439 1 Pr fxzz
26 2.274001 1 Pr px 122 -1.650321 2 N s
130 -1.595911 2 N s 131 1.337469 2 N px
Vector 60 Occ=0.000000D+00 E= 8.461120D-01
MO Center= 1.7D+00, -2.9D-05, -4.9D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.337482 1 Pr py 128 -1.887480 2 N py
98 -1.474613 1 Pr fyyy 100 -1.471957 1 Pr fyzz
132 0.914222 2 N py 124 0.851742 2 N py
83 -0.597450 1 Pr fxxy 93 -0.591859 1 Pr fxxy
103 0.538430 1 Pr gxxxy 88 -0.527837 1 Pr fyyy
Vector 61 Occ=0.000000D+00 E= 8.461935D-01
MO Center= 1.7D+00, 6.6D-05, 1.2D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.355746 1 Pr pz 129 -1.886869 2 N pz
99 -1.486645 1 Pr fyyz 101 -1.485930 1 Pr fzzz
133 0.913854 2 N pz 125 0.851465 2 N pz
84 -0.603673 1 Pr fxxz 94 -0.604777 1 Pr fxxz
104 0.539514 1 Pr gxxxz 89 -0.534018 1 Pr fyyz
Vector 62 Occ=0.000000D+00 E= 9.523296D-01
MO Center= -1.1D-01, -1.6D-04, -3.2D-04, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 18.726027 1 Pr px 95 -9.349062 1 Pr fxyy
97 -9.362258 1 Pr fxzz 126 -6.742337 2 N s
130 -6.753920 2 N s 92 -5.582093 1 Pr fxxx
56 5.037474 1 Pr dxx 127 2.799008 2 N px
82 -2.544252 1 Pr fxxx 85 -2.336579 1 Pr fxyy
Vector 63 Occ=0.000000D+00 E= 9.761957D-01
MO Center= 3.2D-02, -6.2D-05, 6.1D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.162974 1 Pr px 92 -6.263479 1 Pr fxxx
95 -4.609446 1 Pr fxyy 97 -4.604541 1 Pr fxzz
23 2.624723 1 Pr px 85 -2.626107 1 Pr fxyy
87 -2.631522 1 Pr fxzz 130 -2.632637 2 N s
82 -2.325710 1 Pr fxxx 20 1.683738 1 Pr px
Vector 64 Occ=0.000000D+00 E= 1.094120D+00
MO Center= 1.2D+00, -2.6D-04, 1.9D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.257539 1 Pr gxxyy 107 -1.263548 1 Pr gxxzz
143 0.765690 2 N dyy 145 -0.767810 2 N dzz
97 0.656804 1 Pr fxzz 95 -0.627097 1 Pr fxyy
106 0.195349 1 Pr gxxyz 53 -0.170115 1 Pr dyy
55 0.170101 1 Pr dzz 59 -0.123849 1 Pr dyy
Vector 65 Occ=0.000000D+00 E= 1.094372D+00
MO Center= 1.2D+00, 9.5D-05, -1.8D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.520928 1 Pr gxxyz 144 1.533717 2 N dyz
96 -1.290286 1 Pr fxyz 54 -0.342358 1 Pr dyz
60 -0.248532 1 Pr dyz 66 0.227687 1 Pr fxyz
115 -0.121318 1 Pr gyzzz 113 -0.114617 1 Pr gyyyz
105 -0.097691 1 Pr gxxyy 107 0.097732 1 Pr gxxzz
Vector 66 Occ=0.000000D+00 E= 1.291157D+00
MO Center= 7.1D-01, 6.2D-05, 6.5D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.252502 1 Pr gxxxy 93 -1.909854 1 Pr fxxy
51 -1.561461 1 Pr dxy 141 -1.494360 2 N dxy
57 -0.697859 1 Pr dxy 128 0.669640 2 N py
24 0.596259 1 Pr py 27 0.410249 1 Pr py
88 -0.395704 1 Pr fyyy 90 -0.396395 1 Pr fyzz
Vector 67 Occ=0.000000D+00 E= 1.291692D+00
MO Center= 7.1D-01, -2.0D-05, -7.4D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.239153 1 Pr gxxxz 94 -1.910193 1 Pr fxxz
52 -1.546621 1 Pr dxz 142 -1.494985 2 N dxz
58 -0.694020 1 Pr dxz 129 0.670417 2 N pz
25 0.595206 1 Pr pz 28 0.409792 1 Pr pz
89 -0.395394 1 Pr fyyz 91 -0.395485 1 Pr fzzz
Vector 68 Occ=0.000000D+00 E= 1.434081D+00
MO Center= -2.0D-01, 3.0D-04, 1.1D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.911357 1 Pr gyyyz 115 -2.905131 1 Pr gyzzz
114 -0.777828 1 Pr gyyzz 116 0.149141 1 Pr gzzzz
112 0.147016 1 Pr gyyyy 8 0.092839 1 Pr s
50 -0.048432 1 Pr dxx 55 -0.046247 1 Pr dzz
53 -0.044634 1 Pr dyy 110 -0.044702 1 Pr gxyzz
Vector 69 Occ=0.000000D+00 E= 1.434096D+00
MO Center= -2.0D-01, 1.5D-04, -1.0D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.206303 1 Pr gyyzz 116 -0.814950 1 Pr gzzzz
112 -0.794589 1 Pr gyyyy 115 -0.540668 1 Pr gyzzz
113 0.533747 1 Pr gyyyz 8 -0.503367 1 Pr s
55 0.260376 1 Pr dzz 50 0.257425 1 Pr dxx
53 0.237888 1 Pr dyy 7 -0.196055 1 Pr s
Vector 70 Occ=0.000000D+00 E= 1.442122D+00
MO Center= -1.9D-01, 2.6D-04, 1.6D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 6.263902 1 Pr gxyzz 108 -2.070357 1 Pr gxyyy
109 0.511268 1 Pr gxyyz 54 0.187179 1 Pr dyz
115 -0.178623 1 Pr gyzzz 111 -0.168697 1 Pr gxzzz
113 -0.149707 1 Pr gyyyz 106 -0.068240 1 Pr gxxyz
100 0.051325 1 Pr fyzz 48 -0.031523 1 Pr dyz
Vector 71 Occ=0.000000D+00 E= 1.442850D+00
MO Center= -1.9D-01, -7.5D-04, -2.1D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.256993 1 Pr gxyyz 111 -2.076768 1 Pr gxzzz
110 -0.512946 1 Pr gxyzz 108 0.166520 1 Pr gxyyy
53 -0.102348 1 Pr dyy 55 0.092994 1 Pr dzz
112 0.089958 1 Pr gyyyy 116 -0.083421 1 Pr gzzzz
99 0.052814 1 Pr fyyz 115 0.050012 1 Pr gyzzz
Vector 72 Occ=0.000000D+00 E= 1.537509D+00
MO Center= -1.6D-01, -2.2D-04, 1.5D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.166157 1 Pr dyy 55 -4.094403 1 Pr dzz
112 -3.469353 1 Pr gyyyy 116 3.397155 1 Pr gzzzz
107 1.610689 1 Pr gxxzz 105 -1.486462 1 Pr gxxyy
47 -0.633342 1 Pr dyy 49 0.625696 1 Pr dzz
54 0.561924 1 Pr dyz 59 0.468473 1 Pr dyy
Vector 73 Occ=0.000000D+00 E= 1.538092D+00
MO Center= -1.6D-01, 3.3D-04, -1.8D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.308889 1 Pr dyz 113 -6.897707 1 Pr gyyyz
115 -6.888623 1 Pr gyzzz 106 -3.191411 1 Pr gxxyz
48 -1.266249 1 Pr dyz 60 0.926674 1 Pr dyz
36 -0.577290 1 Pr dyz 144 -0.391504 2 N dyz
108 0.380664 1 Pr gxyyy 51 -0.349426 1 Pr dxy
Vector 74 Occ=0.000000D+00 E= 1.557549D+00
MO Center= 1.3D-01, -6.9D-05, -3.0D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.152282 1 Pr gyyzz 50 3.116147 1 Pr dxx
105 -2.699591 1 Pr gxxyy 107 -2.543005 1 Pr gxxzz
55 -1.749756 1 Pr dzz 130 -1.722328 2 N s
116 1.672187 1 Pr gzzzz 92 1.573266 1 Pr fxxx
53 -1.520272 1 Pr dyy 126 -1.525042 2 N s
Vector 75 Occ=0.000000D+00 E= 1.565189D+00
MO Center= -1.8D-01, 7.9D-04, 3.0D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.028063 1 Pr dxy 108 -7.473790 1 Pr gxyyy
110 -7.470148 1 Pr gxyzz 103 -4.485523 1 Pr gxxxy
57 1.404402 1 Pr dxy 45 -1.205145 1 Pr dxy
52 0.736508 1 Pr dxz 109 -0.685779 1 Pr gxyyz
111 -0.685681 1 Pr gxzzz 33 -0.567980 1 Pr dxy
Vector 76 Occ=0.000000D+00 E= 1.566788D+00
MO Center= -1.8D-01, -6.0D-04, -2.9D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.032873 1 Pr dxz 109 -7.464460 1 Pr gxyyz
111 -7.479735 1 Pr gxzzz 104 -4.480006 1 Pr gxxxz
58 1.405477 1 Pr dxz 46 -1.206838 1 Pr dxz
51 -0.738536 1 Pr dxy 108 0.686785 1 Pr gxyyy
110 0.688430 1 Pr gxyzz 34 -0.567406 1 Pr dxz
Vector 77 Occ=0.000000D+00 E= 1.578558D+00
MO Center= 1.9D-01, -3.3D-04, 4.4D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -4.620196 1 Pr gxxzz 105 4.581478 1 Pr gxxyy
53 -2.341392 1 Pr dyy 55 2.317798 1 Pr dzz
112 1.330726 1 Pr gyyyy 116 -1.306337 1 Pr gzzzz
145 0.449941 2 N dzz 143 -0.437660 2 N dyy
52 0.363577 1 Pr dxz 47 0.359895 1 Pr dyy
Vector 78 Occ=0.000000D+00 E= 1.578727D+00
MO Center= 2.0D-01, 2.7D-04, -3.8D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 9.170855 1 Pr gxxyz 54 -4.571781 1 Pr dyz
115 2.580348 1 Pr gyzzz 113 2.550017 1 Pr gyyyz
144 -0.891769 2 N dyz 48 0.702211 1 Pr dyz
96 0.602310 1 Pr fxyz 60 -0.361589 1 Pr dyz
51 0.343747 1 Pr dxy 110 -0.326269 1 Pr gxyzz
Vector 79 Occ=0.000000D+00 E= 1.732959D+00
MO Center= 6.7D-01, -3.2D-05, -7.8D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.258512 2 N s 127 -3.926863 2 N px
9 3.779280 1 Pr s 92 -3.709827 1 Pr fxxx
105 -3.121874 1 Pr gxxyy 107 -3.136321 1 Pr gxxzz
102 -2.349502 1 Pr gxxxx 56 -2.262649 1 Pr dxx
122 -2.186325 2 N s 85 -1.629159 1 Pr fxyy
Vector 80 Occ=0.000000D+00 E= 1.924230D+00
MO Center= -2.1D-01, -1.5D-05, -2.0D-05, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.360311 1 Pr py 27 9.121753 1 Pr py
83 -7.969699 1 Pr fxxy 88 -7.968806 1 Pr fyyy
90 -7.967263 1 Pr fyzz 93 -7.995855 1 Pr fxxy
98 -7.965756 1 Pr fyyy 100 -7.966497 1 Pr fyzz
18 -4.918332 1 Pr py 21 3.629284 1 Pr py
Vector 81 Occ=0.000000D+00 E= 1.925451D+00
MO Center= -2.1D-01, 4.3D-06, -1.3D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 14.365578 1 Pr pz 28 9.119098 1 Pr pz
84 -7.968643 1 Pr fxxz 89 -7.973373 1 Pr fyyz
91 -7.973261 1 Pr fzzz 94 -7.999279 1 Pr fxxz
99 -7.964180 1 Pr fyyz 101 -7.964165 1 Pr fzzz
19 -4.919778 1 Pr pz 22 3.632113 1 Pr pz
Vector 82 Occ=0.000000D+00 E= 2.000018D+00
MO Center= 7.5D-01, 9.3D-04, 2.7D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 7.358348 1 Pr gxxxy 51 -4.980818 1 Pr dxy
93 2.274029 1 Pr fxxy 108 2.162695 1 Pr gxyyy
141 2.168569 2 N dxy 110 2.155967 1 Pr gxyzz
128 -1.171470 2 N py 45 0.860740 1 Pr dxy
104 0.716008 1 Pr gxxxz 52 -0.485593 1 Pr dxz
Vector 83 Occ=0.000000D+00 E= 2.000811D+00
MO Center= 7.5D-01, -5.4D-04, -1.8D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 7.370067 1 Pr gxxxz 52 -5.004882 1 Pr dxz
94 2.268229 1 Pr fxxz 109 2.182252 1 Pr gxyyz
111 2.179566 1 Pr gxzzz 142 2.165686 2 N dxz
129 -1.169712 2 N pz 46 0.865013 1 Pr dxz
103 -0.716947 1 Pr gxxxy 51 0.485934 1 Pr dxy
Vector 84 Occ=0.000000D+00 E= 2.064077D+00
MO Center= 8.0D-02, -6.1D-05, 1.2D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.738596 1 Pr px 23 8.962413 1 Pr px
92 -8.223694 1 Pr fxxx 95 -6.307453 1 Pr fxyy
97 -6.311165 1 Pr fxzz 85 -5.344010 1 Pr fxyy
87 -5.337225 1 Pr fxzz 82 -5.119834 1 Pr fxxx
126 -4.344307 2 N s 102 -3.505373 1 Pr gxxxx
Vector 85 Occ=0.000000D+00 E= 2.124237D+00
MO Center= 1.1D+00, -8.1D-05, -4.5D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.598778 1 Pr px 23 7.223089 1 Pr px
95 -6.796902 1 Pr fxyy 97 -6.757390 1 Pr fxzz
126 6.081178 2 N s 92 -5.072998 1 Pr fxxx
130 -5.003146 2 N s 82 -4.914788 1 Pr fxxx
87 -3.920151 1 Pr fxzz 85 -3.847329 1 Pr fxyy
Vector 86 Occ=0.000000D+00 E= 2.153926D+00
MO Center= 7.4D-01, -2.8D-05, 7.1D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 11.163551 1 Pr px 23 9.635469 1 Pr px
126 -8.115635 2 N s 95 -7.453252 1 Pr fxyy
97 -7.465691 1 Pr fxzz 82 -5.474234 1 Pr fxxx
85 -5.129862 1 Pr fxyy 87 -5.106449 1 Pr fxzz
102 4.582291 1 Pr gxxxx 56 3.613644 1 Pr dxx
Vector 87 Occ=0.000000D+00 E= 2.189292D+00
MO Center= -2.1D-01, 4.8D-03, 3.0D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.752459 1 Pr fxyz 90 2.600907 1 Pr fyzz
96 -1.451521 1 Pr fxyz 100 -1.298693 1 Pr fyzz
66 -0.898392 1 Pr fxyz 70 -0.861025 1 Pr fyzz
88 -0.780008 1 Pr fyyy 76 -0.732377 1 Pr fxyz
80 -0.715845 1 Pr fyzz 85 -0.401211 1 Pr fxyy
Vector 88 Occ=0.000000D+00 E= 2.191592D+00
MO Center= -2.1D-01, -5.4D-03, -4.2D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.251077 1 Pr fyyz 87 1.656329 1 Pr fxzz
85 -1.615446 1 Pr fxyy 99 -1.097494 1 Pr fyyz
95 0.898327 1 Pr fxyy 97 -0.825420 1 Pr fxzz
91 -0.811465 1 Pr fzzz 86 -0.781475 1 Pr fxyz
69 -0.754287 1 Pr fyyz 79 -0.631730 1 Pr fyyz
Vector 89 Occ=0.000000D+00 E= 2.232518D+00
MO Center= -2.1D-01, -2.3D-04, 1.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.128050 1 Pr fyyz 85 1.986651 1 Pr fxyy
87 -1.797558 1 Pr fxzz 99 -1.053596 1 Pr fyyz
97 1.040747 1 Pr fxzz 95 -0.922880 1 Pr fxyy
69 -0.716247 1 Pr fyyz 65 -0.633365 1 Pr fxyy
67 0.623998 1 Pr fxzz 79 -0.620012 1 Pr fyyz
Vector 90 Occ=0.000000D+00 E= 2.234343D+00
MO Center= -2.1D-01, 5.4D-04, -1.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.176829 1 Pr fxyz 96 -2.165998 1 Pr fxyz
90 -1.684224 1 Pr fyzz 66 -1.389232 1 Pr fxyz
76 -1.183493 1 Pr fxyz 100 0.802852 1 Pr fyzz
88 0.654051 1 Pr fyyy 70 0.575184 1 Pr fyzz
80 0.502637 1 Pr fyzz 106 -0.338627 1 Pr gxxyz
Vector 91 Occ=0.000000D+00 E= 2.297147D+00
MO Center= -2.5D-01, 1.1D-03, -5.2D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.303955 1 Pr fxxz 94 -2.580992 1 Pr fxxz
104 -1.972984 1 Pr gxxxz 64 -1.019109 1 Pr fxxz
52 0.978859 1 Pr dxz 74 -0.877435 1 Pr fxxz
91 -0.819835 1 Pr fzzz 89 -0.777525 1 Pr fyyz
101 0.702328 1 Pr fzzz 99 0.681976 1 Pr fyyz
Vector 92 Occ=0.000000D+00 E= 2.298664D+00
MO Center= -2.6D-01, -5.7D-04, 6.6D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.284004 1 Pr fxxy 93 -2.584300 1 Pr fxxy
103 -1.949651 1 Pr gxxxy 63 -1.018192 1 Pr fxxy
51 0.960020 1 Pr dxy 73 -0.881539 1 Pr fxxy
88 -0.843132 1 Pr fyyy 90 -0.768603 1 Pr fyzz
98 0.691327 1 Pr fyyy 100 0.655753 1 Pr fyzz
Vector 93 Occ=0.000000D+00 E= 2.470965D+00
MO Center= 3.8D-01, -9.7D-05, -4.9D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 -2.622333 1 Pr fxzz 23 2.580114 1 Pr px
85 -2.542160 1 Pr fxyy 126 1.864550 2 N s
140 -1.541642 2 N dxx 26 -1.402533 1 Pr px
97 1.360039 1 Pr fxzz 95 1.321147 1 Pr fxyy
127 1.022369 2 N px 105 0.916272 1 Pr gxxyy
Vector 94 Occ=0.000000D+00 E= 2.825710D+00
MO Center= -1.6D-01, -3.1D-05, -2.5D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.969207 1 Pr s 102 -5.262513 1 Pr gxxxx
105 -5.271258 1 Pr gxxyy 107 -5.263399 1 Pr gxxzz
126 4.948497 2 N s 114 -3.899902 1 Pr gyyzz
26 -3.647635 1 Pr px 50 3.274539 1 Pr dxx
44 -3.199561 1 Pr dxx 47 -2.865134 1 Pr dyy
Vector 95 Occ=0.000000D+00 E= 3.882765D+00
MO Center= 1.7D+00, -3.3D-05, -1.5D-05, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.487601 2 N py 120 -1.204448 2 N py
103 -0.913174 1 Pr gxxxy 128 -0.775436 2 N py
125 0.599873 2 N pz 51 0.527272 1 Pr dxy
121 -0.485684 2 N pz 104 -0.368667 1 Pr gxxxz
93 -0.346778 1 Pr fxxy 129 -0.312671 2 N pz
Vector 96 Occ=0.000000D+00 E= 3.882770D+00
MO Center= 1.7D+00, -7.6D-06, 3.3D-05, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.487620 2 N pz 121 -1.204438 2 N pz
104 -0.914344 1 Pr gxxxz 129 -0.775383 2 N pz
124 -0.599869 2 N py 52 0.528783 1 Pr dxz
120 0.485686 2 N py 103 0.368270 1 Pr gxxxy
94 -0.348275 1 Pr fxxz 128 0.312689 2 N py
Vector 97 Occ=0.000000D+00 E= 4.136885D+00
MO Center= -2.1D-01, -5.8D-05, -3.2D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 20.461201 1 Pr py 21 18.083269 1 Pr py
83 -16.364168 1 Pr fxxy 88 -16.334514 1 Pr fyyy
90 -16.333768 1 Pr fyzz 18 -10.671354 1 Pr py
98 -6.847789 1 Pr fyyy 100 -6.847988 1 Pr fyzz
27 6.711706 1 Pr py 93 -6.730495 1 Pr fxxy
Vector 98 Occ=0.000000D+00 E= 4.138701D+00
MO Center= -2.1D-01, -9.6D-05, -1.4D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 20.460481 1 Pr pz 22 18.093340 1 Pr pz
84 -16.363825 1 Pr fxxz 89 -16.337896 1 Pr fyyz
91 -16.337536 1 Pr fzzz 19 -10.676569 1 Pr pz
99 -6.845993 1 Pr fyyz 101 -6.846073 1 Pr fzzz
28 6.709740 1 Pr pz 94 -6.730233 1 Pr fxxz
Vector 99 Occ=0.000000D+00 E= 4.288953D+00
MO Center= -9.4D-02, -2.0D-04, -1.1D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 23.208000 1 Pr px 20 18.715962 1 Pr px
82 -18.269728 1 Pr fxxx 85 -18.219428 1 Pr fxyy
87 -18.215478 1 Pr fxzz 26 12.793130 1 Pr px
17 -11.743878 1 Pr px 95 -10.211003 1 Pr fxyy
97 -10.212331 1 Pr fxzz 92 -8.924743 1 Pr fxxx
Vector 100 Occ=0.000000D+00 E= 4.365162D+00
MO Center= -2.0D-01, 1.5D-04, 3.5D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 10.407522 1 Pr dyy 55 -10.388177 1 Pr dzz
105 -6.356523 1 Pr gxxyy 107 6.380738 1 Pr gxxzz
112 -6.359788 1 Pr gyyyy 116 6.350879 1 Pr gzzzz
47 -4.201434 1 Pr dyy 49 4.199501 1 Pr dzz
41 0.889645 1 Pr dyy 43 -0.886900 1 Pr dzz
Vector 101 Occ=0.000000D+00 E= 4.365336D+00
MO Center= -2.0D-01, 1.2D-04, -3.9D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 20.794091 1 Pr dyz 106 -12.736431 1 Pr gxxyz
113 -12.709773 1 Pr gyyyz 115 -12.709437 1 Pr gyzzz
48 -8.400500 1 Pr dyz 42 1.776618 1 Pr dyz
36 0.710647 1 Pr dyz 60 0.410523 1 Pr dyz
51 -0.352620 1 Pr dxy 53 0.239725 1 Pr dyy
Vector 102 Occ=0.000000D+00 E= 4.417187D+00
MO Center= -1.8D-01, 2.4D-04, 3.4D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.386481 1 Pr dxy 103 -13.516157 1 Pr gxxxy
108 -13.056705 1 Pr gxyyy 110 -13.056896 1 Pr gxyzz
45 -8.518963 1 Pr dxy 39 1.778432 1 Pr dxy
52 1.504368 1 Pr dxz 104 -0.950732 1 Pr gxxxz
109 -0.918427 1 Pr gxyyz 111 -0.918450 1 Pr gxzzz
Vector 103 Occ=0.000000D+00 E= 4.420765D+00
MO Center= -1.8D-01, -8.5D-05, 2.3D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 21.387908 1 Pr dxz 104 -13.515444 1 Pr gxxxz
109 -13.056899 1 Pr gxyyz 111 -13.056807 1 Pr gxzzz
46 -8.522990 1 Pr dxz 40 1.781859 1 Pr dxz
51 -1.503454 1 Pr dxy 103 0.950084 1 Pr gxxxy
108 0.917820 1 Pr gxyyy 110 0.917813 1 Pr gxyzz
Vector 104 Occ=0.000000D+00 E= 4.483534D+00
MO Center= -1.2D-03, -2.3D-05, 4.4D-05, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 13.637535 1 Pr dxx 102 -10.115164 1 Pr gxxxx
114 7.398943 1 Pr gyyzz 55 -6.505363 1 Pr dzz
53 -6.471860 1 Pr dyy 44 -5.515384 1 Pr dxx
105 -4.509278 1 Pr gxxyy 107 -4.488385 1 Pr gxxzz
116 3.709922 1 Pr gzzzz 112 3.689457 1 Pr gyyyy
Vector 105 Occ=0.000000D+00 E= 4.614137D+00
MO Center= 1.3D+00, 2.4D-05, -5.8D-05, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 4.321348 1 Pr px 85 -2.501759 1 Pr fxyy
87 -2.507311 1 Pr fxzz 26 2.343998 1 Pr px
123 2.255151 2 N px 95 -2.187476 1 Pr fxyy
97 -2.185520 1 Pr fxzz 82 -2.129407 1 Pr fxxx
102 1.672790 1 Pr gxxxx 140 -1.680022 2 N dxx
Vector 106 Occ=0.000000D+00 E= 4.841741D+00
MO Center= 1.7D+00, -2.5D-05, 1.0D-05, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.978595 2 N dyy 139 -0.978608 2 N dzz
143 -0.498550 2 N dyy 145 0.498671 2 N dzz
105 0.261739 1 Pr gxxyy 107 -0.261595 1 Pr gxxzz
95 0.213991 1 Pr fxyy 97 -0.214674 1 Pr fxzz
138 0.151498 2 N dyz 144 -0.077190 2 N dyz
Vector 107 Occ=0.000000D+00 E= 4.841746D+00
MO Center= 1.7D+00, -2.4D-05, -5.1D-06, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.957207 2 N dyz 144 -0.997238 2 N dyz
106 0.523427 1 Pr gxxyz 96 0.428895 1 Pr fxyz
86 -0.132198 1 Pr fxyz 113 -0.101877 1 Pr gyyyz
115 -0.101835 1 Pr gyzzz 60 0.089177 1 Pr dyz
137 -0.075750 2 N dyy 139 0.075749 2 N dzz
Vector 108 Occ=0.000000D+00 E= 4.998520D+00
MO Center= 1.7D+00, 1.9D-05, 5.4D-06, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.010697 2 N dxz 104 -1.750479 1 Pr gxxxz
142 -1.560651 2 N dxz 94 -1.502401 1 Pr fxxz
52 1.468311 1 Pr dxz 25 1.412819 1 Pr pz
89 -1.044339 1 Pr fyyz 91 -1.044282 1 Pr fzzz
84 -0.997224 1 Pr fxxz 22 0.983124 1 Pr pz
Vector 109 Occ=0.000000D+00 E= 4.998524D+00
MO Center= 1.7D+00, 9.2D-06, 3.2D-06, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.010733 2 N dxy 103 -1.746797 1 Pr gxxxy
141 -1.560581 2 N dxy 93 -1.501252 1 Pr fxxy
51 1.462464 1 Pr dxy 24 1.409682 1 Pr py
88 -1.041521 1 Pr fyyy 90 -1.041413 1 Pr fyzz
83 -0.994596 1 Pr fxxy 21 0.979447 1 Pr py
Vector 110 Occ=0.000000D+00 E= 5.207521D+00
MO Center= 1.5D+00, 2.6D-07, -1.2D-05, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.819934 1 Pr px 126 3.606315 2 N s
82 -3.011315 1 Pr fxxx 85 -2.598919 1 Pr fxyy
87 -2.599924 1 Pr fxzz 23 2.503533 1 Pr px
50 2.454562 1 Pr dxx 102 -2.445913 1 Pr gxxxx
92 -2.246298 1 Pr fxxx 17 -2.121785 1 Pr px
Vector 111 Occ=0.000000D+00 E= 6.804657D+00
MO Center= -2.1D-01, 6.9D-04, 4.3D-04, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.076487 1 Pr fxyz 80 2.730671 1 Pr fyzz
86 -2.637483 1 Pr fxyz 66 -2.522016 1 Pr fxyz
90 -1.804142 1 Pr fyzz 70 -1.697357 1 Pr fyzz
96 0.854356 1 Pr fxyz 73 -0.709728 1 Pr fxxy
78 -0.687080 1 Pr fyyy 100 0.559369 1 Pr fyzz
Vector 112 Occ=0.000000D+00 E= 6.806457D+00
MO Center= -2.1D-01, -7.7D-04, -4.7D-04, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.352588 1 Pr fxyy 77 -2.293003 1 Pr fxzz
79 -2.071756 1 Pr fyyz 87 1.517240 1 Pr fxzz
85 -1.488115 1 Pr fxyy 65 -1.451714 1 Pr fxyy
67 1.423279 1 Pr fxzz 89 1.295574 1 Pr fyyz
69 1.284462 1 Pr fyyz 76 0.916894 1 Pr fxyz
Vector 113 Occ=0.000000D+00 E= 6.880336D+00
MO Center= -2.1D-01, 9.5D-05, 2.2D-03, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 2.999022 1 Pr fyyz 89 -1.960718 1 Pr fyyz
69 -1.880258 1 Pr fyyz 74 -1.646648 1 Pr fxxz
75 1.559064 1 Pr fxyy 77 -1.353166 1 Pr fxzz
84 1.061195 1 Pr fxxz 85 -1.050628 1 Pr fxyy
76 -1.028245 1 Pr fxyz 64 1.011827 1 Pr fxxz
Vector 114 Occ=0.000000D+00 E= 6.881364D+00
MO Center= -2.1D-01, 1.1D-04, -2.0D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.579467 1 Pr fxyz 86 -2.303437 1 Pr fxyz
66 -2.236444 1 Pr fxyz 80 -2.143378 1 Pr fyzz
70 1.341909 1 Pr fyzz 90 1.320124 1 Pr fyzz
73 -1.296289 1 Pr fxxy 78 1.133200 1 Pr fyyy
79 1.040081 1 Pr fyyz 83 0.821075 1 Pr fxxy
Vector 115 Occ=0.000000D+00 E= 6.901862D+00
MO Center= -2.1D-01, 9.6D-06, -1.9D-03, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.430976 1 Pr fxxz 84 -2.211729 1 Pr fxxz
64 -2.111040 1 Pr fxxz 81 -1.160298 1 Pr fzzz
75 1.128878 1 Pr fxyy 77 -1.102887 1 Pr fxzz
94 0.870008 1 Pr fxxz 91 0.829153 1 Pr fzzz
71 0.731315 1 Pr fzzz 85 -0.720857 1 Pr fxyy
Vector 116 Occ=0.000000D+00 E= 6.906679D+00
MO Center= -2.1D-01, -5.6D-05, 2.0D-03, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.551916 1 Pr fxxy 83 -2.256927 1 Pr fxxy
76 2.245603 1 Pr fxyz 63 -2.184872 1 Pr fxxy
86 -1.442745 1 Pr fxyz 66 -1.408228 1 Pr fxyz
80 -1.305019 1 Pr fyzz 90 0.956220 1 Pr fyzz
93 0.907273 1 Pr fxxy 70 0.824251 1 Pr fyzz
Vector 117 Occ=0.000000D+00 E= 7.104729D+00
MO Center= -1.2D-01, -3.4D-05, -2.2D-04, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.714076 1 Pr fxzz 85 2.586963 1 Pr fxyy
77 -2.395633 1 Pr fxzz 75 -2.195483 1 Pr fxyy
23 -1.953767 1 Pr px 72 1.706812 1 Pr fxxx
67 1.487796 1 Pr fxzz 65 1.359828 1 Pr fxyy
62 -0.948229 1 Pr fxxx 102 -0.915701 1 Pr gxxxx
Vector 118 Occ=0.000000D+00 E= 7.854337D+00
MO Center= -2.4D-01, -9.9D-05, -5.2D-05, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.591310 1 Pr s 105 -5.117328 1 Pr gxxyy
107 -5.108372 1 Pr gxxzz 44 -4.744430 1 Pr dxx
47 -4.356761 1 Pr dyy 49 -4.348214 1 Pr dzz
114 -4.130539 1 Pr gyyzz 102 -3.542387 1 Pr gxxxx
50 3.100195 1 Pr dxx 20 2.317295 1 Pr px
Vector 119 Occ=0.000000D+00 E= 8.386332D+00
MO Center= -2.1D-01, 1.2D-04, -2.5D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 40.513297 1 Pr py 18 -23.116664 1 Pr py
83 -20.936039 1 Pr fxxy 88 -20.908149 1 Pr fyyy
90 -20.906732 1 Pr fyzz 24 18.434090 1 Pr py
78 -5.166280 1 Pr fyyy 80 -5.168277 1 Pr fyzz
73 -5.132687 1 Pr fxxy 93 -4.965776 1 Pr fxxy
Vector 120 Occ=0.000000D+00 E= 8.389290D+00
MO Center= -2.1D-01, 4.9D-06, -4.4D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 40.510165 1 Pr pz 19 -23.110818 1 Pr pz
84 -20.930113 1 Pr fxxz 89 -20.906619 1 Pr fyyz
91 -20.905518 1 Pr fzzz 25 18.430567 1 Pr pz
79 -5.166075 1 Pr fyyz 81 -5.167518 1 Pr fzzz
74 -5.139597 1 Pr fxxz 94 -4.965821 1 Pr fxxz
Vector 121 Occ=0.000000D+00 E= 8.518442D+00
MO Center= -1.5D-01, -4.1D-05, 9.8D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 42.228068 1 Pr px 17 -24.682058 1 Pr px
82 -22.842887 1 Pr fxxx 85 -22.793341 1 Pr fxyy
87 -22.788216 1 Pr fxzz 23 20.711263 1 Pr px
26 8.540640 1 Pr px 95 -7.194737 1 Pr fxyy
97 -7.196404 1 Pr fxzz 92 -6.631142 1 Pr fxxx
Vector 122 Occ=0.000000D+00 E= 1.107782D+01
MO Center= -2.1D-01, 4.6D-05, 8.3D-05, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 8.548264 1 Pr dyy 55 -8.581297 1 Pr dzz
47 -5.063118 1 Pr dyy 49 5.085761 1 Pr dzz
105 -5.007959 1 Pr gxxyy 107 4.993423 1 Pr gxxzz
112 -4.986088 1 Pr gyyyy 116 5.006215 1 Pr gzzzz
41 3.840153 1 Pr dyy 43 -3.855511 1 Pr dzz
Vector 123 Occ=0.000000D+00 E= 1.107817D+01
MO Center= -2.1D-01, -9.2D-06, -1.4D-04, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 17.089819 1 Pr dyz 48 -10.125357 1 Pr dyz
106 -9.978176 1 Pr gxxyz 113 -9.969107 1 Pr gyyyz
115 -9.969135 1 Pr gyzzz 42 7.677914 1 Pr dyz
36 -3.403299 1 Pr dyz 51 -1.500203 1 Pr dxy
55 -0.969648 1 Pr dzz 53 0.964223 1 Pr dyy
Vector 124 Occ=0.000000D+00 E= 1.109874D+01
MO Center= -2.0D-01, 1.7D-05, 1.7D-04, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.648860 1 Pr dxy 103 -10.493856 1 Pr gxxxy
45 -10.334161 1 Pr dxy 108 -10.303294 1 Pr gxyyy
110 -10.303284 1 Pr gxyzz 39 7.753767 1 Pr dxy
33 -3.420452 1 Pr dxy 54 1.467564 1 Pr dyz
52 1.240559 1 Pr dxz 48 -0.869708 1 Pr dyz
Vector 125 Occ=0.000000D+00 E= 1.110582D+01
MO Center= -2.0D-01, -2.8D-05, -8.8D-05, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 17.683453 1 Pr dxz 104 -10.514286 1 Pr gxxxz
46 -10.355298 1 Pr dxz 109 -10.323419 1 Pr gxyyz
111 -10.323415 1 Pr gxzzz 40 7.771328 1 Pr dxz
34 -3.429195 1 Pr dxz 51 -1.224695 1 Pr dxy
103 0.728184 1 Pr gxxxy 45 0.717173 1 Pr dxy
Vector 126 Occ=0.000000D+00 E= 1.120630D+01
MO Center= -2.0D-01, 2.0D-06, 1.5D-07, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 11.164537 1 Pr dxx 102 -7.115239 1 Pr gxxxx
44 -6.551797 1 Pr dxx 114 6.076645 1 Pr gyyzz
53 -5.411473 1 Pr dyy 55 -5.364203 1 Pr dzz
38 4.604746 1 Pr dxx 107 -3.711885 1 Pr gxxzz
105 -3.684278 1 Pr gxxyy 112 3.052300 1 Pr gyyyy
Vector 127 Occ=0.000000D+00 E= 1.269032D+01
MO Center= 1.7D+00, 1.0D-07, -1.8D-07, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.231573 2 N s 126 5.147657 2 N s
137 -3.211929 2 N dyy 139 -3.211928 2 N dzz
134 -3.194469 2 N dxx 143 -2.315097 2 N dyy
145 -2.315098 2 N dzz 140 -2.284982 2 N dxx
118 -1.855278 2 N s 130 -1.208193 2 N s
Vector 128 Occ=0.000000D+00 E= 1.830581D+01
MO Center= -2.1D-01, 1.8D-06, 3.3D-07, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 23.711934 1 Pr py 73 -17.828614 1 Pr fxxy
78 -17.829282 1 Pr fyyy 80 -17.829342 1 Pr fyzz
21 15.888757 1 Pr py 83 -10.906506 1 Pr fxxy
88 -10.902855 1 Pr fyyy 90 -10.902850 1 Pr fyzz
24 10.036947 1 Pr py 15 9.811045 1 Pr py
Vector 129 Occ=0.000000D+00 E= 1.831023D+01
MO Center= -2.1D-01, 2.7D-07, -8.1D-07, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 23.712539 1 Pr pz 74 -17.826256 1 Pr fxxz
79 -17.828132 1 Pr fyyz 81 -17.828341 1 Pr fzzz
22 15.884828 1 Pr pz 84 -10.904961 1 Pr fxxz
89 -10.900624 1 Pr fyyz 91 -10.900531 1 Pr fzzz
25 10.035044 1 Pr pz 16 9.810798 1 Pr pz
Vector 130 Occ=0.000000D+00 E= 1.839859D+01
MO Center= -2.1D-01, -7.7D-07, 1.7D-06, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 22.853389 1 Pr px 72 -18.125901 1 Pr fxxx
75 -18.130893 1 Pr fxyy 77 -18.129783 1 Pr fxzz
20 17.408276 1 Pr px 82 -12.228129 1 Pr fxxx
85 -12.203772 1 Pr fxyy 87 -12.204412 1 Pr fxzz
23 11.460421 1 Pr px 14 9.905090 1 Pr px
Vector 131 Occ=0.000000D+00 E= 2.450632D+01
MO Center= -2.0D-01, 7.4D-07, 6.0D-07, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 31.723466 1 Pr s 4 -21.499510 1 Pr s
32 -12.163961 1 Pr dxx 35 -12.126937 1 Pr dyy
37 -12.126850 1 Pr dzz 3 10.639491 1 Pr s
8 6.098805 1 Pr s 7 4.280755 1 Pr s
2 -4.163315 1 Pr s 44 -4.084572 1 Pr dxx
Vector 132 Occ=0.000000D+00 E= 4.930778D+01
MO Center= 1.7D+00, -4.2D-09, 1.1D-09, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.715081 2 N s 122 5.363147 2 N s
118 -4.317467 2 N s 117 2.609754 2 N s
137 -2.457010 2 N dyy 139 -2.457010 2 N dzz
134 -2.437919 2 N dxx 140 -2.354140 2 N dxx
143 -2.341567 2 N dyy 145 -2.341568 2 N dzz
Vector 133 Occ=0.000000D+00 E= 6.234053D+01
MO Center= -2.1D-01, 1.1D-08, 7.8D-07, r^2= 9.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 22.886177 1 Pr pz 74 -10.475341 1 Pr fxxz
79 -10.476133 1 Pr fyyz 81 -10.475919 1 Pr fzzz
16 8.533395 1 Pr pz 25 3.233271 1 Pr pz
13 3.090105 1 Pr pz 84 -2.653731 1 Pr fxxz
89 -2.652013 1 Pr fyyz 91 -2.652123 1 Pr fzzz
Vector 134 Occ=0.000000D+00 E= 6.234422D+01
MO Center= -2.1D-01, 1.3D-06, -1.6D-07, r^2= 9.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 22.880517 1 Pr py 73 -10.472346 1 Pr fxxy
78 -10.473797 1 Pr fyyy 80 -10.473627 1 Pr fyzz
15 8.535524 1 Pr py 24 3.233169 1 Pr py
12 3.090132 1 Pr py 83 -2.654149 1 Pr fxxy
88 -2.652076 1 Pr fyyy 90 -2.652164 1 Pr fyzz
Vector 135 Occ=0.000000D+00 E= 6.240331D+01
MO Center= -2.1D-01, -5.0D-07, -3.0D-09, r^2= 9.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 22.650328 1 Pr px 72 -10.600573 1 Pr fxxx
75 -10.601096 1 Pr fxyy 77 -10.601574 1 Pr fxzz
14 8.589512 1 Pr px 23 3.735661 1 Pr px
82 -3.116501 1 Pr fxxx 11 3.097865 1 Pr px
85 -3.107634 1 Pr fxyy 87 -3.107386 1 Pr fxzz
Vector 136 Occ=0.000000D+00 E= 8.649779D+01
MO Center= -2.0D-01, -7.4D-07, -2.1D-07, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 35.124787 1 Pr s 4 -28.902171 1 Pr s
3 20.929973 1 Pr s 32 -11.442475 1 Pr dxx
35 -11.428119 1 Pr dyy 37 -11.428022 1 Pr dzz
2 -9.494742 1 Pr s 8 4.348091 1 Pr s
7 4.210316 1 Pr s 44 -2.628056 1 Pr dxx
Vector 137 Occ=0.000000D+00 E= 1.004137D+02
MO Center= -2.1D-01, 2.7D-07, -7.4D-07, r^2= 4.8D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 8.356431 1 Pr s 5 7.661466 1 Pr s
4 -7.057390 1 Pr s 2 -5.034473 1 Pr s
32 -2.243797 1 Pr dxx 35 -2.241639 1 Pr dyy
37 -2.241663 1 Pr dzz 1 1.179125 1 Pr s
6 -1.121340 1 Pr s 8 0.861944 1 Pr s
Vector 138 Occ=0.000000D+00 E= 1.573513D+02
MO Center= -2.1D-01, 1.3D-07, 1.3D-06, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 35.261238 1 Pr pz 16 -25.809663 1 Pr pz
64 -23.450367 1 Pr fxxz 69 -23.450373 1 Pr fyyz
71 -23.450376 1 Pr fzzz 74 -14.946258 1 Pr fxxz
79 -14.946282 1 Pr fyyz 81 -14.946279 1 Pr fzzz
17 -12.333998 1 Pr px 22 -9.296927 1 Pr pz
Vector 139 Occ=0.000000D+00 E= 1.573891D+02
MO Center= -2.1D-01, 1.5D-07, -1.8D-08, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 37.195347 1 Pr py 15 -27.222912 1 Pr py
63 -24.735058 1 Pr fxxy 68 -24.734987 1 Pr fyyy
70 -24.735041 1 Pr fyzz 73 -15.766059 1 Pr fxxy
78 -15.766149 1 Pr fyyy 80 -15.766106 1 Pr fyzz
21 -9.806409 1 Pr py 19 -4.326599 1 Pr pz
Vector 140 Occ=0.000000D+00 E= 1.573976D+02
MO Center= -2.1D-01, -3.2D-07, -1.1D-06, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 35.350954 1 Pr px 14 -25.874033 1 Pr px
62 -23.511569 1 Pr fxxx 65 -23.511561 1 Pr fxyy
67 -23.511527 1 Pr fxzz 72 -14.991435 1 Pr fxxx
75 -14.991574 1 Pr fxyy 77 -14.991602 1 Pr fxzz
19 12.034750 1 Pr pz 20 -9.305806 1 Pr px
Vector 141 Occ=0.000000D+00 E= 2.466703D+02
MO Center= -2.0D-01, -1.5D-07, 2.2D-07, r^2= 3.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 21.409000 1 Pr s 5 21.338460 1 Pr s
4 -19.226541 1 Pr s 2 -11.830379 1 Pr s
32 -6.453438 1 Pr dxx 35 -6.446088 1 Pr dyy
37 -6.446100 1 Pr dzz 6 -2.725192 1 Pr s
8 2.605932 1 Pr s 7 2.387828 1 Pr s
Vector 142 Occ=0.000000D+00 E= 4.774696D+02
MO Center= -2.1D-01, -2.0D-08, 6.0D-08, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 22.927791 1 Pr s 5 17.075430 1 Pr s
2 -16.730051 1 Pr s 4 -15.748082 1 Pr s
32 -4.895199 1 Pr dxx 35 -4.889570 1 Pr dyy
37 -4.889564 1 Pr dzz 6 -3.201350 1 Pr s
8 2.134467 1 Pr s 7 1.806243 1 Pr s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.428064D+01
MO Center= 1.7D+00, 1.4D-07, 2.7D-08, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.559226 2 N s 118 0.458719 2 N s
126 0.035550 2 N s
Vector 2 Occ=1.000000D+00 E=-1.154659D+01
MO Center= -2.0D-01, 1.1D-05, 6.4D-06, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.105956 1 Pr s 4 -1.001262 1 Pr s
3 0.573420 1 Pr s 2 -0.201154 1 Pr s
7 0.163117 1 Pr s 6 0.080818 1 Pr s
8 0.075643 1 Pr s 53 -0.053910 1 Pr dyy
55 -0.054146 1 Pr dzz 50 -0.050209 1 Pr dxx
Vector 3 Occ=1.000000D+00 E=-8.293842D+00
MO Center= -2.1D-01, -7.2D-06, 4.7D-05, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.703136 1 Pr px 11 0.312498 1 Pr px
17 -0.105761 1 Pr px
Vector 4 Occ=1.000000D+00 E=-8.261920D+00
MO Center= -2.0D-01, 7.3D-06, 4.8D-05, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.702296 1 Pr py 12 0.311817 1 Pr py
18 -0.100733 1 Pr py 16 0.052587 1 Pr pz
Vector 5 Occ=1.000000D+00 E=-8.248681D+00
MO Center= -2.0D-01, -4.0D-07, -9.7D-05, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.701961 1 Pr pz 13 0.311653 1 Pr pz
19 -0.100570 1 Pr pz 15 -0.052480 1 Pr py
Vector 6 Occ=1.000000D+00 E=-4.376666D+00
MO Center= -2.1D-01, -2.0D-05, 4.7D-05, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.578057 1 Pr dxx 35 -0.404889 1 Pr dyy
38 0.364341 1 Pr dxx 41 -0.255108 1 Pr dyy
37 -0.171222 1 Pr dzz 44 0.135172 1 Pr dxx
43 -0.108158 1 Pr dzz 47 -0.093593 1 Pr dyy
34 -0.046984 1 Pr dxz 49 -0.039418 1 Pr dzz
Vector 7 Occ=1.000000D+00 E=-4.345853D+00
MO Center= -2.1D-01, 2.3D-05, 6.0D-05, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.993695 1 Pr dxz 40 0.624912 1 Pr dxz
46 0.232473 1 Pr dxz 37 -0.151326 1 Pr dzz
43 -0.095188 1 Pr dzz 35 0.091832 1 Pr dyy
32 0.059706 1 Pr dxx 41 0.057695 1 Pr dyy
38 0.037606 1 Pr dxx 49 -0.035383 1 Pr dzz
Vector 8 Occ=1.000000D+00 E=-4.339908D+00
MO Center= -2.1D-01, -1.8D-05, -1.8D-04, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.974115 1 Pr dxy 39 0.612316 1 Pr dxy
36 0.329071 1 Pr dyz 45 0.228334 1 Pr dxy
42 0.206873 1 Pr dyz 48 0.077185 1 Pr dyz
34 0.034821 1 Pr dxz
Vector 9 Occ=1.000000D+00 E=-4.325406D+00
MO Center= -2.1D-01, -3.3D-05, 1.0D-04, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.968598 1 Pr dyz 42 0.608573 1 Pr dyz
33 -0.326857 1 Pr dxy 48 0.228259 1 Pr dyz
39 -0.205341 1 Pr dxy 45 -0.076979 1 Pr dxy
35 -0.056576 1 Pr dyy 37 0.050117 1 Pr dzz
41 -0.035551 1 Pr dyy 34 0.034853 1 Pr dxz
Vector 10 Occ=1.000000D+00 E=-4.321211D+00
MO Center= -2.1D-01, 2.9D-05, -4.8D-05, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.545081 1 Pr dzz 35 -0.420508 1 Pr dyy
43 0.342592 1 Pr dzz 41 -0.263990 1 Pr dyy
34 0.258090 1 Pr dxz 40 0.162165 1 Pr dxz
49 0.128490 1 Pr dzz 32 -0.125440 1 Pr dxx
36 -0.099817 1 Pr dyz 47 -0.099387 1 Pr dyy
Vector 11 Occ=1.000000D+00 E=-1.576498D+00
MO Center= -2.1D-01, -2.0D-04, -1.5D-04, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.759570 1 Pr s 4 -0.530447 1 Pr s
8 -0.350913 1 Pr s 3 0.270548 1 Pr s
44 -0.198860 1 Pr dxx 47 -0.190982 1 Pr dyy
49 -0.189193 1 Pr dzz 53 -0.184119 1 Pr dyy
55 -0.181629 1 Pr dzz 50 -0.175404 1 Pr dxx
Vector 12 Occ=1.000000D+00 E=-9.001163D-01
MO Center= 9.4D-02, -1.3D-04, 6.6D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.481179 1 Pr px 20 0.401684 1 Pr px
14 0.381214 1 Pr px 122 0.202661 2 N s
11 0.134695 1 Pr px 26 0.109455 1 Pr px
126 0.093009 2 N s 17 0.086719 1 Pr px
118 -0.070964 2 N s 123 -0.056489 2 N px
Vector 13 Occ=1.000000D+00 E=-8.417278D-01
MO Center= -2.1D-01, -6.3D-05, -1.3D-03, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.543688 1 Pr py 21 0.453092 1 Pr py
15 0.424074 1 Pr py 12 0.149564 1 Pr py
27 0.110659 1 Pr py 18 0.097804 1 Pr py
25 0.040140 1 Pr pz 22 0.033454 1 Pr pz
16 0.031308 1 Pr pz 80 -0.028845 1 Pr fyzz
Vector 14 Occ=1.000000D+00 E=-8.370877D-01
MO Center= -2.1D-01, 1.2D-04, 1.2D-03, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.544631 1 Pr pz 22 0.451518 1 Pr pz
16 0.422834 1 Pr pz 13 0.149171 1 Pr pz
28 0.112159 1 Pr pz 19 0.096472 1 Pr pz
24 -0.040209 1 Pr py 21 -0.033332 1 Pr py
52 -0.032543 1 Pr dxz 15 -0.031218 1 Pr py
Vector 15 Occ=1.000000D+00 E=-5.728157D-01
MO Center= 1.3D+00, -1.6D-04, -8.0D-05, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.528440 2 N s 126 0.437341 2 N s
23 -0.255627 1 Pr px 20 -0.227320 1 Pr px
14 -0.197291 1 Pr px 118 -0.180929 2 N s
50 0.122064 1 Pr dxx 117 -0.117267 2 N s
5 0.105624 1 Pr s 53 -0.097841 1 Pr dyy
Vector 16 Occ=1.000000D+00 E=-2.294939D-01
MO Center= 1.3D+00, -8.8D-04, 9.7D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.426932 1 Pr dxy 124 0.346047 2 N py
128 0.327033 2 N py 57 0.259973 1 Pr dxy
120 0.236964 2 N py 63 0.214976 1 Pr fxxy
73 0.144838 1 Pr fxxy 83 0.141558 1 Pr fxxy
33 -0.126858 1 Pr dxy 93 0.113715 1 Pr fxxy
Vector 17 Occ=1.000000D+00 E=-2.293993D-01
MO Center= 1.3D+00, -1.6D-04, -1.8D-04, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.432063 1 Pr dxz 125 0.345955 2 N pz
129 0.326964 2 N pz 58 0.262041 1 Pr dxz
121 0.236881 2 N pz 64 0.208398 1 Pr fxxz
74 0.140156 1 Pr fxxz 84 0.137406 1 Pr fxxz
34 -0.128107 1 Pr dxz 94 0.111567 1 Pr fxxz
Vector 18 Occ=0.000000D+00 E=-1.224844D-01
MO Center= 1.0D+00, 1.2D-03, -6.4D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.385076 1 Pr dxx 123 -0.310253 2 N px
127 -0.300950 2 N px 53 -0.237488 1 Pr dyy
56 0.219511 1 Pr dxx 55 -0.218387 1 Pr dzz
119 -0.215564 2 N px 65 -0.167914 1 Pr fxyy
67 -0.163998 1 Pr fxzz 29 -0.142843 1 Pr px
Vector 19 Occ=0.000000D+00 E=-8.832721D-02
MO Center= -8.6D-01, 6.4D-04, 5.1D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.598864 1 Pr s 10 0.451471 1 Pr s
26 -0.267785 1 Pr px 50 -0.216753 1 Pr dxx
8 -0.212242 1 Pr s 5 0.199692 1 Pr s
29 -0.194673 1 Pr px 4 -0.138649 1 Pr s
56 -0.122181 1 Pr dxx 44 -0.097159 1 Pr dxx
Vector 20 Occ=0.000000D+00 E=-3.475850D-02
MO Center= -4.3D-01, -8.4D-02, -8.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.753242 1 Pr dyz 60 0.751757 1 Pr dyz
63 -0.529590 1 Pr fxxy 66 -0.445512 1 Pr fxyz
73 -0.353462 1 Pr fxxy 83 -0.305007 1 Pr fxxy
76 -0.298222 1 Pr fxyz 57 0.293242 1 Pr dxy
51 0.280985 1 Pr dxy 86 -0.252520 1 Pr fxyz
Vector 21 Occ=0.000000D+00 E=-3.451301D-02
MO Center= -4.2D-01, 8.7D-02, 6.5D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.460735 1 Pr fxyy 53 -0.398400 1 Pr dyy
54 0.392493 1 Pr dyz 60 0.392160 1 Pr dyz
64 0.390486 1 Pr fxxz 59 -0.380244 1 Pr dyy
61 0.356312 1 Pr dzz 55 0.338060 1 Pr dzz
75 0.305060 1 Pr fxyy 74 0.260700 1 Pr fxxz
Vector 22 Occ=0.000000D+00 E=-3.307649D-02
MO Center= -5.2D-01, -6.4D-02, 1.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.643711 1 Pr fxxy 67 -0.467586 1 Pr fxzz
60 0.428264 1 Pr dyz 73 0.429888 1 Pr fxxy
54 0.426031 1 Pr dyz 65 -0.380192 1 Pr fxyy
83 0.372045 1 Pr fxxy 57 -0.362734 1 Pr dxy
51 -0.340131 1 Pr dxy 9 0.333183 1 Pr s
Vector 23 Occ=0.000000D+00 E=-3.275137D-02
MO Center= -5.1D-01, 6.0D-02, 8.8D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.549293 1 Pr fxxy 67 0.509674 1 Pr fxzz
65 0.420450 1 Pr fxyy 60 0.395212 1 Pr dyz
54 0.392557 1 Pr dyz 9 -0.368318 1 Pr s
73 0.366978 1 Pr fxxy 126 -0.339628 2 N s
77 0.335359 1 Pr fxzz 83 0.317964 1 Pr fxxy
Vector 24 Occ=0.000000D+00 E=-3.175204D-02
MO Center= -5.5D-01, 2.1D-03, -1.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.883091 1 Pr fxxz 74 0.590280 1 Pr fxxz
58 -0.527764 1 Pr dxz 84 0.514815 1 Pr fxxz
52 -0.494959 1 Pr dxz 69 -0.400224 1 Pr fyyz
94 0.345209 1 Pr fxxz 31 0.296378 1 Pr pz
79 -0.262796 1 Pr fyyz 53 0.241071 1 Pr dyy
Vector 25 Occ=0.000000D+00 E=-1.692156D-02
MO Center= -4.3D-01, -7.6D-03, -1.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.943429 1 Pr py 63 -0.559840 1 Pr fxxy
73 -0.358731 1 Pr fxxy 24 -0.264267 1 Pr py
83 -0.242215 1 Pr fxxy 57 -0.213510 1 Pr dxy
68 0.190803 1 Pr fyyy 21 -0.184192 1 Pr py
88 0.172689 1 Pr fyyy 98 0.163205 1 Pr fyyy
Vector 26 Occ=0.000000D+00 E=-1.646877D-02
MO Center= -4.1D-01, -9.3D-04, 5.3D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.934246 1 Pr pz 64 -0.597051 1 Pr fxxz
74 -0.384558 1 Pr fxxz 69 0.289067 1 Pr fyyz
84 -0.265467 1 Pr fxxz 25 -0.260346 1 Pr pz
89 0.228494 1 Pr fyyz 79 0.205927 1 Pr fyyz
99 0.200532 1 Pr fyyz 58 -0.187744 1 Pr dxz
Vector 27 Occ=0.000000D+00 E=-6.266248D-03
MO Center= -1.4D-01, -3.3D-04, -8.4D-02, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.497290 1 Pr fxyz 76 0.996662 1 Pr fxyz
86 0.847418 1 Pr fxyz 70 -0.812470 1 Pr fyzz
80 -0.541575 1 Pr fyzz 96 0.535179 1 Pr fxyz
90 -0.464348 1 Pr fyzz 100 -0.310059 1 Pr fyzz
60 0.269409 1 Pr dyz 68 0.255979 1 Pr fyyy
Vector 28 Occ=0.000000D+00 E=-4.423925D-03
MO Center= -1.6D-01, 3.4D-03, 8.0D-02, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.911396 1 Pr fyyz 67 -0.699017 1 Pr fxzz
79 0.606892 1 Pr fyyz 65 0.600261 1 Pr fxyy
89 0.517812 1 Pr fyyz 77 -0.464865 1 Pr fxzz
75 0.400138 1 Pr fxyy 87 -0.397278 1 Pr fxzz
99 0.343520 1 Pr fyyz 85 0.338979 1 Pr fxyy
Vector 29 Occ=0.000000D+00 E= 1.156978D-02
MO Center= -9.5D-01, -4.2D-04, -6.5D-03, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.423946 1 Pr s 130 -1.916146 2 N s
29 1.621411 1 Pr px 10 -0.609649 1 Pr s
26 0.501667 1 Pr px 59 -0.470411 1 Pr dyy
61 -0.448789 1 Pr dzz 67 0.318941 1 Pr fxzz
56 -0.258504 1 Pr dxx 53 -0.239839 1 Pr dyy
Vector 30 Occ=0.000000D+00 E= 1.332427D-02
MO Center= -1.8D-01, 8.8D-03, -6.9D-02, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.768781 1 Pr fxyy 69 -0.749028 1 Pr fyyz
67 -0.697480 1 Pr fxzz 75 0.512662 1 Pr fxyy
79 -0.497775 1 Pr fyyz 77 -0.465855 1 Pr fxzz
85 0.436587 1 Pr fxyy 89 -0.417317 1 Pr fyyz
87 -0.404453 1 Pr fxzz 71 0.311562 1 Pr fzzz
Vector 31 Occ=0.000000D+00 E= 1.475102D-02
MO Center= -1.8D-01, -4.9D-03, 7.4D-02, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.268989 1 Pr fxyz 70 0.971109 1 Pr fyzz
76 0.847147 1 Pr fxyz 86 0.728515 1 Pr fxyz
80 0.650976 1 Pr fyzz 90 0.576760 1 Pr fyzz
96 0.494393 1 Pr fxyz 100 0.420537 1 Pr fyzz
68 -0.258689 1 Pr fyyy 63 -0.194156 1 Pr fxxy
Vector 32 Occ=0.000000D+00 E= 3.155608D-02
MO Center= 4.2D-01, 4.9D-04, 2.0D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 6.905977 1 Pr s 10 -3.135113 1 Pr s
56 -1.389963 1 Pr dxx 59 -1.272439 1 Pr dyy
61 -1.265805 1 Pr dzz 50 -0.638425 1 Pr dxx
29 -0.478820 1 Pr px 53 -0.412333 1 Pr dyy
55 -0.408290 1 Pr dzz 8 -0.393110 1 Pr s
Vector 33 Occ=0.000000D+00 E= 6.674982D-02
MO Center= 2.4D-01, -4.1D-03, -1.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.089067 1 Pr dxy 51 0.872466 1 Pr dxy
27 -0.855631 1 Pr py 30 0.828256 1 Pr py
63 0.524314 1 Pr fxxy 83 0.459204 1 Pr fxxy
93 0.419319 1 Pr fxxy 98 0.385958 1 Pr fyyy
73 0.371527 1 Pr fxxy 132 -0.370152 2 N py
Vector 34 Occ=0.000000D+00 E= 6.679750D-02
MO Center= 2.4D-01, 2.6D-03, 1.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.080204 1 Pr dxz 52 0.868506 1 Pr dxz
28 -0.859823 1 Pr pz 31 0.831309 1 Pr pz
64 0.537123 1 Pr fxxz 84 0.467536 1 Pr fxxz
94 0.425849 1 Pr fxxz 99 0.399215 1 Pr fyyz
74 0.380488 1 Pr fxxz 133 -0.373309 2 N pz
Vector 35 Occ=0.000000D+00 E= 9.969965D-02
MO Center= 8.1D-01, 1.3D-03, -2.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.151813 1 Pr s 130 -3.058820 2 N s
131 1.978863 2 N px 26 1.585097 1 Pr px
29 1.315751 1 Pr px 10 -1.111862 1 Pr s
126 -0.981357 2 N s 56 0.804513 1 Pr dxx
61 -0.606079 1 Pr dzz 59 -0.598310 1 Pr dyy
Vector 36 Occ=0.000000D+00 E= 1.568428D-01
MO Center= 1.9D+00, -1.6D-04, -2.2D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.759149 2 N pz 28 -0.894796 1 Pr pz
31 -0.694062 1 Pr pz 129 -0.525145 2 N pz
94 0.451990 1 Pr fxxz 99 0.384567 1 Pr fyyz
101 0.381697 1 Pr fzzz 52 -0.337449 1 Pr dxz
58 -0.329706 1 Pr dxz 84 0.219502 1 Pr fxxz
Vector 37 Occ=0.000000D+00 E= 1.568466D-01
MO Center= 1.9D+00, 1.0D-04, 8.4D-05, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.761051 2 N py 27 -0.878258 1 Pr py
30 -0.699502 1 Pr py 128 -0.524905 2 N py
93 0.444808 1 Pr fxxy 98 0.376251 1 Pr fyyy
100 0.372752 1 Pr fyzz 51 -0.338452 1 Pr dxy
57 -0.334725 1 Pr dxy 83 0.215894 1 Pr fxxy
Vector 38 Occ=0.000000D+00 E= 1.804890D-01
MO Center= 7.4D-01, -4.9D-04, -1.8D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 7.668968 1 Pr s 130 -5.915636 2 N s
126 2.312393 2 N s 29 2.239209 1 Pr px
59 -1.547031 1 Pr dyy 61 -1.549070 1 Pr dzz
127 0.688390 2 N px 131 0.620424 2 N px
56 -0.602245 1 Pr dxx 122 -0.432739 2 N s
Vector 39 Occ=0.000000D+00 E= 1.960419D-01
MO Center= 1.3D+00, -7.3D-04, 3.5D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 9.753341 1 Pr s 59 -3.798609 1 Pr dyy
61 -3.803517 1 Pr dzz 130 3.377900 2 N s
56 -2.956018 1 Pr dxx 126 -2.498953 2 N s
131 -2.168556 2 N px 10 -2.086251 1 Pr s
26 -1.361673 1 Pr px 53 -1.007332 1 Pr dyy
Vector 40 Occ=0.000000D+00 E= 2.082282D-01
MO Center= -1.5D-01, 1.1D-03, -1.2D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.272064 1 Pr py 93 -2.735419 1 Pr fxxy
98 -2.648307 1 Pr fyyy 100 -2.653570 1 Pr fyzz
30 -1.230479 1 Pr py 88 -1.175350 1 Pr fyyy
90 -1.177632 1 Pr fyzz 83 -1.108921 1 Pr fxxy
18 -0.752077 1 Pr py 21 0.585127 1 Pr py
Vector 41 Occ=0.000000D+00 E= 2.089453D-01
MO Center= -1.6D-01, 1.8D-04, 2.5D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 6.278618 1 Pr pz 94 -2.736790 1 Pr fxxz
99 -2.651362 1 Pr fyyz 101 -2.656680 1 Pr fzzz
31 -1.232045 1 Pr pz 89 -1.176401 1 Pr fyyz
91 -1.178476 1 Pr fzzz 84 -1.109794 1 Pr fxxz
19 -0.752470 1 Pr pz 22 0.587203 1 Pr pz
Vector 42 Occ=0.000000D+00 E= 2.359721D-01
MO Center= -4.3D-01, -1.6D-05, -7.6D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 17.117703 1 Pr s 26 4.437671 1 Pr px
56 -4.303088 1 Pr dxx 59 -3.685080 1 Pr dyy
61 -3.685988 1 Pr dzz 130 -3.604697 2 N s
10 -2.974029 1 Pr s 131 2.202228 2 N px
92 -1.768177 1 Pr fxxx 95 -1.714098 1 Pr fxyy
Vector 43 Occ=0.000000D+00 E= 3.482288D-01
MO Center= -2.1D-01, -4.6D-04, 3.3D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.902618 1 Pr dyz 113 -1.030955 1 Pr gyyyz
115 -1.025466 1 Pr gyzzz 106 -1.006995 1 Pr gxxyz
48 -0.633183 1 Pr dyz 36 0.304493 1 Pr dyz
42 0.273361 1 Pr dyz 54 -0.263870 1 Pr dyz
61 0.050046 1 Pr dzz 59 -0.043377 1 Pr dyy
Vector 44 Occ=0.000000D+00 E= 3.483941D-01
MO Center= -2.1D-01, 4.1D-04, -4.5D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.993311 1 Pr dyy 61 -0.908296 1 Pr dzz
112 -0.517576 1 Pr gyyyy 116 0.511082 1 Pr gzzzz
107 0.506755 1 Pr gxxzz 105 -0.499370 1 Pr gxxyy
47 -0.318006 1 Pr dyy 49 0.315012 1 Pr dzz
35 0.154387 1 Pr dyy 37 -0.150016 1 Pr dzz
Vector 45 Occ=0.000000D+00 E= 3.999588D-01
MO Center= -1.3D-01, 3.1D-04, 7.0D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.706049 1 Pr dxz 109 -1.063737 1 Pr gxyyz
111 -1.063626 1 Pr gxzzz 133 -0.938042 2 N pz
104 -0.923370 1 Pr gxxxz 28 0.719372 1 Pr pz
46 -0.614874 1 Pr dxz 31 0.453984 1 Pr pz
34 0.286569 1 Pr dxz 52 -0.271281 1 Pr dxz
Vector 46 Occ=0.000000D+00 E= 4.006533D-01
MO Center= -1.4D-01, -1.2D-03, -1.1D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.703986 1 Pr dxy 108 -1.067342 1 Pr gxyyy
110 -1.069526 1 Pr gxyzz 132 -0.936089 2 N py
103 -0.923664 1 Pr gxxxy 27 0.696592 1 Pr py
45 -0.615209 1 Pr dxy 30 0.455649 1 Pr py
33 0.286872 1 Pr dxy 51 -0.270712 1 Pr dxy
Vector 47 Occ=0.000000D+00 E= 4.113830D-01
MO Center= -3.1D-01, -1.3D-03, 3.9D-04, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.900700 1 Pr px 130 -7.725927 2 N s
9 4.318602 1 Pr s 56 4.283091 1 Pr dxx
126 -3.902862 2 N s 95 -2.981399 1 Pr fxyy
97 -2.980825 1 Pr fxzz 131 2.771463 2 N px
92 -2.147791 1 Pr fxxx 29 1.777902 1 Pr px
Vector 48 Occ=0.000000D+00 E= 4.346062D-01
MO Center= 7.7D-01, 2.2D-03, 1.3D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.971516 1 Pr px 130 -5.149050 2 N s
92 -4.084747 1 Pr fxxx 95 -3.417037 1 Pr fxyy
97 -3.421136 1 Pr fxzz 56 2.985762 1 Pr dxx
9 -2.313751 1 Pr s 131 2.292944 2 N px
61 2.179997 1 Pr dzz 59 2.154081 1 Pr dyy
Vector 49 Occ=0.000000D+00 E= 6.112786D-01
MO Center= -8.6D-02, -1.2D-04, 3.0D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.736377 1 Pr fxyz 66 -1.012560 1 Pr fxyz
86 -0.711422 1 Pr fxyz 76 -0.450406 1 Pr fxyz
100 -0.419466 1 Pr fyzz 144 0.244871 2 N dyz
97 0.176373 1 Pr fxzz 95 -0.174395 1 Pr fxyy
98 0.138280 1 Pr fyyy 106 -0.117697 1 Pr gxxyz
Vector 50 Occ=0.000000D+00 E= 6.120897D-01
MO Center= -8.5D-02, 4.2D-04, -3.5D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.880853 1 Pr fxyy 97 -1.871364 1 Pr fxzz
65 -0.509980 1 Pr fxyy 67 0.510332 1 Pr fxzz
85 -0.359154 1 Pr fxyy 87 0.360322 1 Pr fxzz
96 0.354413 1 Pr fxyz 99 0.353629 1 Pr fyyz
75 -0.227102 1 Pr fxyy 77 0.227508 1 Pr fxzz
Vector 51 Occ=0.000000D+00 E= 6.239036D-01
MO Center= -2.2D-01, 5.0D-04, 1.1D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.432991 1 Pr fyyz 101 -0.785601 1 Pr fzzz
69 -0.640583 1 Pr fyyz 89 -0.453447 1 Pr fyyz
97 0.289087 1 Pr fxzz 79 -0.282226 1 Pr fyyz
95 -0.243361 1 Pr fxyy 71 0.211803 1 Pr fzzz
100 -0.171392 1 Pr fyzz 91 0.155625 1 Pr fzzz
Vector 52 Occ=0.000000D+00 E= 6.246391D-01
MO Center= -2.2D-01, -6.5D-04, -1.3D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.382221 1 Pr fyzz 98 -0.821209 1 Pr fyyy
96 0.639824 1 Pr fxyz 70 -0.636616 1 Pr fyzz
90 -0.460466 1 Pr fyzz 80 -0.282486 1 Pr fyzz
68 0.214127 1 Pr fyyy 66 -0.182941 1 Pr fxyz
99 0.178649 1 Pr fyyz 88 0.149352 1 Pr fyyy
Vector 53 Occ=0.000000D+00 E= 7.036978D-01
MO Center= -5.7D-01, -1.8D-03, 2.2D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 12.145262 1 Pr s 126 5.562160 2 N s
56 -4.922466 1 Pr dxx 59 -3.790949 1 Pr dyy
61 -3.790878 1 Pr dzz 92 -2.580805 1 Pr fxxx
127 -1.949673 2 N px 8 -1.873260 1 Pr s
10 -1.481730 1 Pr s 130 -1.464927 2 N s
Vector 54 Occ=0.000000D+00 E= 7.189328D-01
MO Center= -9.4D-02, -6.4D-05, -2.3D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.977600 1 Pr fxxy 57 0.847475 1 Pr dxy
63 -0.625839 1 Pr fxxy 100 -0.458885 1 Pr fyzz
103 -0.431321 1 Pr gxxxy 98 -0.407535 1 Pr fyyy
128 -0.361195 2 N py 24 -0.352998 1 Pr py
90 0.286956 1 Pr fyzz 88 0.269777 1 Pr fyyy
Vector 55 Occ=0.000000D+00 E= 7.192172D-01
MO Center= -9.4D-02, 8.4D-05, -1.5D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.997290 1 Pr fxxz 58 0.846024 1 Pr dxz
64 -0.625968 1 Pr fxxz 104 -0.434111 1 Pr gxxxz
101 -0.409966 1 Pr fzzz 99 -0.366544 1 Pr fyyz
25 -0.363584 1 Pr pz 129 -0.361128 2 N pz
91 0.288094 1 Pr fzzz 89 0.273624 1 Pr fyyz
Vector 56 Occ=0.000000D+00 E= 7.256688D-01
MO Center= 1.8D+00, 7.1D-05, 1.2D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.174123 2 N s 130 -4.725487 2 N s
122 -3.299352 2 N s 140 -1.910378 2 N dxx
143 -1.665397 2 N dyy 145 -1.665710 2 N dzz
9 1.506234 1 Pr s 92 1.306925 1 Pr fxxx
29 1.172235 1 Pr px 26 -0.851573 1 Pr px
Vector 57 Occ=0.000000D+00 E= 7.708628D-01
MO Center= -6.5D-03, 6.8D-04, -7.2D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 9.782764 1 Pr py 98 -6.397585 1 Pr fyyy
100 -6.402209 1 Pr fyzz 93 -6.234131 1 Pr fxxy
24 3.496709 1 Pr py 83 -3.143252 1 Pr fxxy
88 -3.120442 1 Pr fyyy 90 -3.119853 1 Pr fyzz
21 2.519192 1 Pr py 18 -1.839982 1 Pr py
Vector 58 Occ=0.000000D+00 E= 7.720886D-01
MO Center= -3.3D-03, 1.8D-04, -1.0D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 9.770356 1 Pr pz 99 -6.392169 1 Pr fyyz
101 -6.397181 1 Pr fzzz 94 -6.226880 1 Pr fxxz
25 3.505388 1 Pr pz 84 -3.143297 1 Pr fxxz
89 -3.121447 1 Pr fyyz 91 -3.120947 1 Pr fzzz
22 2.517691 1 Pr pz 19 -1.841375 1 Pr pz
Vector 59 Occ=0.000000D+00 E= 8.424467D-01
MO Center= 1.4D+00, 8.2D-04, 8.1D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.298803 2 N s 26 3.476784 1 Pr px
92 -3.343008 1 Pr fxxx 127 -3.110603 2 N px
95 -2.985956 1 Pr fxyy 97 -2.987596 1 Pr fxzz
9 2.886650 1 Pr s 130 -1.638436 2 N s
131 1.433145 2 N px 122 -1.396277 2 N s
Vector 60 Occ=0.000000D+00 E= 8.550085D-01
MO Center= 1.7D+00, -6.3D-04, -1.0D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.632758 1 Pr py 128 -1.894453 2 N py
98 -1.675763 1 Pr fyyy 100 -1.678381 1 Pr fyzz
132 0.895430 2 N py 124 0.853647 2 N py
83 -0.707225 1 Pr fxxy 93 -0.709078 1 Pr fxxy
88 -0.623210 1 Pr fyyy 90 -0.622119 1 Pr fyzz
Vector 61 Occ=0.000000D+00 E= 8.551664D-01
MO Center= 1.7D+00, -8.9D-05, 7.5D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.673509 1 Pr pz 129 -1.893155 2 N pz
99 -1.702423 1 Pr fyyz 101 -1.704779 1 Pr fzzz
133 0.894001 2 N pz 125 0.852988 2 N pz
94 -0.735180 1 Pr fxxz 84 -0.721389 1 Pr fxxz
89 -0.637653 1 Pr fyyz 91 -0.636775 1 Pr fzzz
Vector 62 Occ=0.000000D+00 E= 9.700404D-01
MO Center= -2.5D-02, -6.9D-05, -6.6D-06, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 19.270282 1 Pr px 95 -9.619441 1 Pr fxyy
97 -9.619815 1 Pr fxzz 130 -6.876509 2 N s
126 -6.796749 2 N s 92 -5.965052 1 Pr fxxx
56 5.051539 1 Pr dxx 127 2.952993 2 N px
82 -2.745248 1 Pr fxxx 85 -2.541310 1 Pr fxyy
Vector 63 Occ=0.000000D+00 E= 1.007623D+00
MO Center= 7.1D-03, -9.8D-05, 2.9D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 7.224585 1 Pr px 92 -5.541208 1 Pr fxxx
95 -3.628137 1 Pr fxyy 97 -3.630185 1 Pr fxzz
23 2.614408 1 Pr px 85 -2.384447 1 Pr fxyy
87 -2.383814 1 Pr fxzz 130 -2.069243 2 N s
82 -2.048591 1 Pr fxxx 126 1.637315 2 N s
Vector 64 Occ=0.000000D+00 E= 1.101446D+00
MO Center= 1.2D+00, -3.4D-05, 7.4D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.464363 1 Pr gxxyz 144 1.540225 2 N dyz
96 -1.349556 1 Pr fxyz 54 -0.342641 1 Pr dyz
60 -0.251319 1 Pr dyz 66 0.242880 1 Pr fxyz
113 -0.115136 1 Pr gyyyz 76 0.104974 1 Pr fxyz
115 -0.105342 1 Pr gyzzz 105 -0.096401 1 Pr gxxyy
Vector 65 Occ=0.000000D+00 E= 1.101541D+00
MO Center= 1.2D+00, 1.3D-04, -6.1D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.231958 1 Pr gxxyy 107 -1.231646 1 Pr gxxzz
143 0.770534 2 N dyy 145 -0.769825 2 N dzz
95 -0.684520 1 Pr fxyy 97 0.666786 1 Pr fxzz
106 0.192750 1 Pr gxxyz 53 -0.171731 1 Pr dyy
55 0.171384 1 Pr dzz 59 -0.127197 1 Pr dyy
Vector 66 Occ=0.000000D+00 E= 1.322851D+00
MO Center= 7.2D-01, 2.3D-05, -2.5D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.223795 1 Pr gxxxy 93 -1.845474 1 Pr fxxy
51 -1.482236 1 Pr dxy 141 -1.472647 2 N dxy
57 -0.649868 1 Pr dxy 128 0.627692 2 N py
24 0.586663 1 Pr py 27 0.432908 1 Pr py
88 -0.393002 1 Pr fyyy 90 -0.391602 1 Pr fyzz
Vector 67 Occ=0.000000D+00 E= 1.322953D+00
MO Center= 7.2D-01, 3.7D-05, 1.1D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.229192 1 Pr gxxxz 94 -1.843780 1 Pr fxxz
52 -1.492958 1 Pr dxz 142 -1.473396 2 N dxz
58 -0.651901 1 Pr dxz 129 0.627802 2 N pz
25 0.585137 1 Pr pz 28 0.430699 1 Pr pz
89 -0.392374 1 Pr fyyz 91 -0.391268 1 Pr fzzz
Vector 68 Occ=0.000000D+00 E= 1.451928D+00
MO Center= -2.1D-01, -1.5D-04, -7.9D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 -2.968278 1 Pr gyzzz 113 2.940047 1 Pr gyyyz
110 0.210839 1 Pr gxyzz 114 -0.148518 1 Pr gyyzz
108 -0.079540 1 Pr gxyyy 106 -0.062390 1 Pr gxxyz
109 -0.054977 1 Pr gxyyz 116 0.030193 1 Pr gzzzz
112 0.027588 1 Pr gyyyy 54 0.025497 1 Pr dyz
Vector 69 Occ=0.000000D+00 E= 1.451930D+00
MO Center= -2.1D-01, -1.5D-04, -8.1D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.265831 1 Pr gyyzz 116 -0.826395 1 Pr gzzzz
112 -0.816272 1 Pr gyyyy 8 -0.511829 1 Pr s
55 0.266426 1 Pr dzz 50 0.255518 1 Pr dxx
53 0.247373 1 Pr dyy 109 -0.220571 1 Pr gxyyz
7 -0.199471 1 Pr s 107 -0.188286 1 Pr gxxzz
Vector 70 Occ=0.000000D+00 E= 1.458885D+00
MO Center= -1.9D-01, 4.8D-04, 1.3D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.259435 1 Pr gxyyz 111 -2.071093 1 Pr gxzzz
110 -0.514859 1 Pr gxyzz 108 0.176580 1 Pr gxyyy
114 0.128453 1 Pr gyyzz 112 -0.060097 1 Pr gyyyy
99 0.050180 1 Pr fyyz 115 -0.047484 1 Pr gyzzz
53 0.045201 1 Pr dyy 26 -0.034380 1 Pr px
Vector 71 Occ=0.000000D+00 E= 1.459079D+00
MO Center= -1.9D-01, 1.8D-04, 1.7D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 6.230260 1 Pr gxyzz 108 -2.100377 1 Pr gxyyy
109 0.520944 1 Pr gxyyz 111 -0.170703 1 Pr gxzzz
115 0.150774 1 Pr gyzzz 100 0.060230 1 Pr fyzz
54 -0.058257 1 Pr dyz 114 0.050496 1 Pr gyyzz
113 -0.047287 1 Pr gyyyz
Vector 72 Occ=0.000000D+00 E= 1.562483D+00
MO Center= -1.0D-01, -2.0D-04, 2.0D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 7.453190 1 Pr dyz 113 -6.371605 1 Pr gyyyz
115 -6.383044 1 Pr gyzzz 106 -1.542323 1 Pr gxxyz
48 -1.149217 1 Pr dyz 60 0.841904 1 Pr dyz
144 -0.537223 2 N dyz 36 -0.510563 1 Pr dyz
96 0.361213 1 Pr fxyz 51 0.308437 1 Pr dxy
Vector 73 Occ=0.000000D+00 E= 1.562786D+00
MO Center= -1.0D-01, 3.2D-04, -2.4D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.838080 1 Pr dyy 55 -3.604130 1 Pr dzz
112 -3.288380 1 Pr gyyyy 116 3.076557 1 Pr gzzzz
107 0.970143 1 Pr gxxzz 47 -0.587094 1 Pr dyy
105 -0.584973 1 Pr gxxyy 49 0.560461 1 Pr dzz
109 -0.470370 1 Pr gxyyz 52 0.458118 1 Pr dxz
Vector 74 Occ=0.000000D+00 E= 1.582329D+00
MO Center= 9.2D-02, -2.9D-04, 4.1D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.256792 1 Pr gyyzz 50 3.169748 1 Pr dxx
107 -3.115212 1 Pr gxxzz 105 -2.466762 1 Pr gxxyy
55 -1.763136 1 Pr dzz 53 -1.730070 1 Pr dyy
116 1.697162 1 Pr gzzzz 130 -1.676890 2 N s
112 1.563197 1 Pr gyyyy 92 1.440978 1 Pr fxxx
Vector 75 Occ=0.000000D+00 E= 1.587579D+00
MO Center= -1.7D-01, -4.8D-04, -2.4D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.123428 1 Pr dxz 109 -7.495808 1 Pr gxyyz
111 -7.512956 1 Pr gxzzz 104 -4.532428 1 Pr gxxxz
58 1.405237 1 Pr dxz 46 -1.231324 1 Pr dxz
34 -0.566771 1 Pr dxz 51 -0.467896 1 Pr dxy
94 0.435447 1 Pr fxxz 110 0.434887 1 Pr gxyzz
Vector 76 Occ=0.000000D+00 E= 1.588956D+00
MO Center= -1.7D-01, 2.4D-04, 8.3D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.154984 1 Pr dxy 108 -7.527328 1 Pr gxyyy
110 -7.550327 1 Pr gxyzz 103 -4.547672 1 Pr gxxxy
57 1.409049 1 Pr dxy 45 -1.236748 1 Pr dxy
33 -0.568721 1 Pr dxy 52 0.474281 1 Pr dxz
93 0.457064 1 Pr fxxy 111 -0.438989 1 Pr gxzzz
Vector 77 Occ=0.000000D+00 E= 1.594006D+00
MO Center= 1.2D-01, 5.8D-04, -6.7D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 9.643234 1 Pr gxxyz 54 -6.072237 1 Pr dyz
113 3.827879 1 Pr gyyyz 115 3.786014 1 Pr gyzzz
48 0.940220 1 Pr dyz 144 -0.795346 2 N dyz
96 0.541926 1 Pr fxyz 60 -0.521634 1 Pr dyz
36 0.410354 1 Pr dyz 51 0.310524 1 Pr dxy
Vector 78 Occ=0.000000D+00 E= 1.594306D+00
MO Center= 1.2D-01, 1.9D-04, 2.7D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.020580 1 Pr gxxyy 107 -4.582868 1 Pr gxxzz
55 3.176935 1 Pr dzz 53 -2.912189 1 Pr dyy
116 -2.035419 1 Pr gzzzz 112 1.792596 1 Pr gyyyy
52 0.633738 1 Pr dxz 111 -0.587822 1 Pr gxzzz
109 -0.575910 1 Pr gxyyz 106 0.509916 1 Pr gxxyz
Vector 79 Occ=0.000000D+00 E= 1.775150D+00
MO Center= 7.2D-01, -4.9D-05, 2.3D-04, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.162643 2 N s 127 -3.946727 2 N px
92 -3.871425 1 Pr fxxx 9 3.731887 1 Pr s
105 -2.929152 1 Pr gxxyy 107 -2.932309 1 Pr gxxzz
102 -2.325159 1 Pr gxxxx 56 -2.287284 1 Pr dxx
122 -2.107150 2 N s 85 -1.766761 1 Pr fxyy
Vector 80 Occ=0.000000D+00 E= 1.945581D+00
MO Center= -2.1D-01, -2.5D-05, -1.4D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.411502 1 Pr py 27 9.091064 1 Pr py
83 -7.986296 1 Pr fxxy 88 -8.008411 1 Pr fyyy
90 -8.002407 1 Pr fyzz 93 -7.961050 1 Pr fxxy
98 -7.952084 1 Pr fyyy 100 -7.955069 1 Pr fyzz
18 -4.926992 1 Pr py 21 3.646037 1 Pr py
Vector 81 Occ=0.000000D+00 E= 1.947796D+00
MO Center= -2.1D-01, 4.8D-05, -3.6D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 14.423064 1 Pr pz 28 9.087664 1 Pr pz
84 -8.004081 1 Pr fxxz 89 -8.017656 1 Pr fyyz
91 -8.011060 1 Pr fzzz 94 -7.962301 1 Pr fxxz
99 -7.950323 1 Pr fyyz 101 -7.953577 1 Pr fzzz
19 -4.930011 1 Pr pz 22 3.651765 1 Pr pz
Vector 82 Occ=0.000000D+00 E= 2.026653D+00
MO Center= 7.6D-01, -4.2D-04, -8.4D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 7.436745 1 Pr gxxxy 51 -5.105452 1 Pr dxy
93 2.402841 1 Pr fxxy 108 2.247664 1 Pr gxyyy
110 2.246232 1 Pr gxyzz 141 2.186809 2 N dxy
128 -1.168308 2 N py 45 0.889184 1 Pr dxy
104 0.707263 1 Pr gxxxz 52 -0.485059 1 Pr dxz
Vector 83 Occ=0.000000D+00 E= 2.027033D+00
MO Center= 7.6D-01, 1.4D-04, 9.3D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 7.431630 1 Pr gxxxz 52 -5.094174 1 Pr dxz
94 2.381956 1 Pr fxxz 109 2.239750 1 Pr gxyyz
111 2.236198 1 Pr gxzzz 142 2.188124 2 N dxz
129 -1.169729 2 N pz 46 0.886423 1 Pr dxz
103 -0.707472 1 Pr gxxxy 51 0.485440 1 Pr dxy
Vector 84 Occ=0.000000D+00 E= 2.089267D+00
MO Center= -3.2D-02, 1.2D-04, -1.7D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 11.434211 1 Pr px 23 10.370405 1 Pr px
92 -8.874835 1 Pr fxxx 95 -7.463680 1 Pr fxyy
97 -7.460522 1 Pr fxzz 85 -6.079571 1 Pr fxyy
87 -6.083908 1 Pr fxzz 82 -5.972713 1 Pr fxxx
126 -4.451472 2 N s 17 -3.615018 1 Pr px
Vector 85 Occ=0.000000D+00 E= 2.150218D+00
MO Center= 1.3D+00, -9.7D-05, 1.4D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 7.833034 1 Pr px 126 6.937569 2 N s
23 5.721162 1 Pr px 95 -5.633733 1 Pr fxyy
97 -5.628423 1 Pr fxzz 130 -4.697561 2 N s
82 -4.055208 1 Pr fxxx 92 -4.018670 1 Pr fxxx
85 -3.017441 1 Pr fxyy 87 -3.026831 1 Pr fxzz
Vector 86 Occ=0.000000D+00 E= 2.184208D+00
MO Center= 6.9D-01, 9.8D-05, 1.2D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 10.818599 1 Pr px 23 9.177157 1 Pr px
95 -7.317057 1 Pr fxyy 97 -7.312583 1 Pr fxzz
126 -7.328252 2 N s 82 -5.345007 1 Pr fxxx
102 4.816329 1 Pr gxxxx 85 -4.785381 1 Pr fxyy
87 -4.795381 1 Pr fxzz 56 3.671820 1 Pr dxx
Vector 87 Occ=0.000000D+00 E= 2.244390D+00
MO Center= -2.0D-01, 7.4D-04, 3.8D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.027757 1 Pr fyyz 99 -1.509482 1 Pr fyyz
69 -1.029832 1 Pr fyyz 91 -1.000031 1 Pr fzzz
79 -0.894095 1 Pr fyyz 85 0.550676 1 Pr fxyy
87 -0.544775 1 Pr fxzz 101 0.452707 1 Pr fzzz
71 0.333411 1 Pr fzzz 90 -0.303501 1 Pr fyzz
Vector 88 Occ=0.000000D+00 E= 2.245135D+00
MO Center= -2.1D-01, -7.7D-04, -4.9D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 2.944739 1 Pr fyzz 86 -1.494112 1 Pr fxyz
100 -1.399138 1 Pr fyzz 70 -0.992174 1 Pr fyzz
88 -0.995900 1 Pr fyyy 80 -0.857626 1 Pr fyzz
96 0.774759 1 Pr fxyz 98 0.520132 1 Pr fyyy
66 0.497753 1 Pr fxyz 76 0.426490 1 Pr fxyz
Vector 89 Occ=0.000000D+00 E= 2.264142D+00
MO Center= -2.1D-01, -1.2D-04, 8.7D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.872193 1 Pr fxyz 96 -2.510663 1 Pr fxyz
66 -1.631371 1 Pr fxyz 76 -1.412140 1 Pr fxyz
90 0.862392 1 Pr fyzz 100 -0.402780 1 Pr fyzz
106 -0.399590 1 Pr gxxyz 88 -0.356339 1 Pr fyyy
70 -0.296027 1 Pr fyzz 80 -0.259754 1 Pr fyzz
Vector 90 Occ=0.000000D+00 E= 2.265201D+00
MO Center= -2.1D-01, 9.5D-04, -7.2D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.515746 1 Pr fxyy 87 -2.460031 1 Pr fxzz
97 1.317720 1 Pr fxzz 95 -1.245436 1 Pr fxyy
65 -0.833590 1 Pr fxyy 67 0.832903 1 Pr fxzz
77 0.724683 1 Pr fxzz 89 -0.725585 1 Pr fyyz
75 -0.718650 1 Pr fxyy 99 0.361259 1 Pr fyyz
Vector 91 Occ=0.000000D+00 E= 2.322541D+00
MO Center= -2.6D-01, -3.6D-04, -2.7D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.350992 1 Pr fxxy 93 -2.557525 1 Pr fxxy
103 -1.926631 1 Pr gxxxy 63 -1.033123 1 Pr fxxy
90 -0.957144 1 Pr fyzz 51 0.950889 1 Pr dxy
73 -0.898629 1 Pr fxxy 100 0.788665 1 Pr fyzz
88 -0.743352 1 Pr fyyy 98 0.686538 1 Pr fyyy
Vector 92 Occ=0.000000D+00 E= 2.323224D+00
MO Center= -2.6D-01, -1.3D-04, 2.5D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.326415 1 Pr fxxz 94 -2.576437 1 Pr fxxz
104 -1.917968 1 Pr gxxxz 64 -1.033966 1 Pr fxxz
52 0.946751 1 Pr dxz 74 -0.903239 1 Pr fxxz
91 -0.868478 1 Pr fzzz 101 0.711626 1 Pr fzzz
89 -0.690521 1 Pr fyyz 142 -0.644093 2 N dxz
Vector 93 Occ=0.000000D+00 E= 2.511247D+00
MO Center= 4.2D-01, 1.7D-05, 1.8D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.924103 1 Pr px 85 -2.770878 1 Pr fxyy
87 -2.781332 1 Pr fxzz 126 1.656739 2 N s
140 -1.601372 2 N dxx 127 1.127317 2 N px
95 1.071285 1 Pr fxyy 97 1.076488 1 Pr fxzz
26 -1.034112 1 Pr px 107 0.842472 1 Pr gxxzz
Vector 94 Occ=0.000000D+00 E= 2.853519D+00
MO Center= -1.5D-01, -1.7D-05, 2.6D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.981935 1 Pr s 102 -5.337333 1 Pr gxxxx
105 -5.310113 1 Pr gxxyy 107 -5.283783 1 Pr gxxzz
126 4.946903 2 N s 114 -3.872941 1 Pr gyyzz
26 -3.705143 1 Pr px 50 3.334704 1 Pr dxx
44 -3.232847 1 Pr dxx 47 -2.875080 1 Pr dyy
Vector 95 Occ=0.000000D+00 E= 3.894052D+00
MO Center= 1.7D+00, 1.8D-05, 7.1D-06, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.588618 2 N py 120 -1.287479 2 N py
103 -0.971681 1 Pr gxxxy 128 -0.828867 2 N py
51 0.567105 1 Pr dxy 93 -0.363169 1 Pr fxxy
132 0.331156 2 N py 27 0.323198 1 Pr py
125 0.214933 2 N pz 21 -0.206952 1 Pr py
Vector 96 Occ=0.000000D+00 E= 3.894112D+00
MO Center= 1.7D+00, -2.9D-06, 2.0D-05, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.588614 2 N pz 121 -1.287473 2 N pz
104 -0.971201 1 Pr gxxxz 129 -0.828858 2 N pz
52 0.566223 1 Pr dxz 94 -0.362152 1 Pr fxxz
133 0.331170 2 N pz 28 0.322167 1 Pr pz
124 -0.214933 2 N py 22 -0.209059 1 Pr pz
Vector 97 Occ=0.000000D+00 E= 4.162914D+00
MO Center= -2.0D-01, -2.5D-04, -1.5D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 20.467662 1 Pr py 21 18.210260 1 Pr py
83 -16.398165 1 Pr fxxy 88 -16.376810 1 Pr fyyy
90 -16.373326 1 Pr fyzz 18 -10.741902 1 Pr py
98 -6.836026 1 Pr fyyy 100 -6.837156 1 Pr fyzz
27 6.696098 1 Pr py 93 -6.725299 1 Pr fxxy
Vector 98 Occ=0.000000D+00 E= 4.166327D+00
MO Center= -2.1D-01, 1.5D-04, 1.3D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 20.465350 1 Pr pz 22 18.231334 1 Pr pz
84 -16.409241 1 Pr fxxz 89 -16.382463 1 Pr fyyz
91 -16.378456 1 Pr fzzz 19 -10.753157 1 Pr pz
99 -6.833307 1 Pr fyyz 101 -6.834621 1 Pr fzzz
28 6.693435 1 Pr pz 94 -6.720882 1 Pr fxxz
Vector 99 Occ=0.000000D+00 E= 4.310572D+00
MO Center= -8.8D-02, -3.2D-04, -1.9D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 23.251395 1 Pr px 20 18.836701 1 Pr px
82 -18.333294 1 Pr fxxx 85 -18.262697 1 Pr fxyy
87 -18.264607 1 Pr fxzz 26 12.797663 1 Pr px
17 -11.817546 1 Pr px 95 -10.231472 1 Pr fxyy
97 -10.230932 1 Pr fxzz 92 -8.895419 1 Pr fxxx
Vector 100 Occ=0.000000D+00 E= 4.401960D+00
MO Center= -2.0D-01, -1.8D-04, 2.4D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 20.754713 1 Pr dyz 106 -12.707971 1 Pr gxxyz
113 -12.679389 1 Pr gyyyz 115 -12.679149 1 Pr gyzzz
48 -8.409167 1 Pr dyz 42 1.794121 1 Pr dyz
36 0.705779 1 Pr dyz 51 0.709089 1 Pr dxy
55 0.532586 1 Pr dzz 53 -0.491507 1 Pr dyy
Vector 101 Occ=0.000000D+00 E= 4.402305D+00
MO Center= -2.0D-01, 3.8D-04, -2.8D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 10.617251 1 Pr dyy 55 -10.105904 1 Pr dzz
107 6.533456 1 Pr gxxzz 112 -6.474852 1 Pr gyyyy
105 -6.155096 1 Pr gxxyy 116 6.185052 1 Pr gzzzz
47 -4.278049 1 Pr dyy 49 4.118609 1 Pr dzz
52 1.094656 1 Pr dxz 54 1.022839 1 Pr dyz
Vector 102 Occ=0.000000D+00 E= 4.453621D+00
MO Center= -1.8D-01, 8.6D-05, 1.5D-03, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 21.386240 1 Pr dxz 104 -13.506180 1 Pr gxxxz
109 -13.051027 1 Pr gxyyz 111 -13.051056 1 Pr gxzzz
46 -8.546335 1 Pr dxz 40 1.801777 1 Pr dxz
51 -0.918679 1 Pr dxy 34 0.701032 1 Pr dxz
103 0.580192 1 Pr gxxxy 108 0.560621 1 Pr gxyyy
Vector 103 Occ=0.000000D+00 E= 4.456020D+00
MO Center= -1.8D-01, 1.3D-04, -7.0D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.401645 1 Pr dxy 103 -13.514354 1 Pr gxxxy
108 -13.060155 1 Pr gxyyy 110 -13.060308 1 Pr gxyzz
45 -8.554349 1 Pr dxy 39 1.804483 1 Pr dxy
52 0.919084 1 Pr dxz 33 0.701409 1 Pr dxy
54 -0.685014 1 Pr dyz 104 -0.580356 1 Pr gxxxz
Vector 104 Occ=0.000000D+00 E= 4.513903D+00
MO Center= -5.4D-02, 1.4D-04, 1.9D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 13.692171 1 Pr dxx 102 -10.001097 1 Pr gxxxx
114 7.503594 1 Pr gyyzz 55 -6.944418 1 Pr dzz
53 -6.146306 1 Pr dyy 44 -5.533396 1 Pr dxx
105 -4.758227 1 Pr gxxyy 107 -4.270374 1 Pr gxxzz
116 3.995474 1 Pr gzzzz 112 3.508705 1 Pr gyyyy
Vector 105 Occ=0.000000D+00 E= 4.673027D+00
MO Center= 1.3D+00, -2.3D-05, 1.3D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 4.062283 1 Pr px 85 -2.307991 1 Pr fxyy
87 -2.309026 1 Pr fxzz 123 2.293052 2 N px
26 2.178895 1 Pr px 102 2.117159 1 Pr gxxxx
95 -2.078390 1 Pr fxyy 97 -2.078017 1 Pr fxzz
82 -1.949857 1 Pr fxxx 140 -1.665403 2 N dxx
Vector 106 Occ=0.000000D+00 E= 4.849210D+00
MO Center= 1.7D+00, 6.7D-06, 1.2D-05, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.956353 2 N dyz 144 -0.995662 2 N dyz
106 0.519108 1 Pr gxxyz 96 0.430012 1 Pr fxyz
86 -0.136013 1 Pr fxyz 113 -0.105958 1 Pr gyyyz
115 -0.106017 1 Pr gyzzz 60 0.089377 1 Pr dyz
137 -0.081245 2 N dyy 139 0.081255 2 N dzz
Vector 107 Occ=0.000000D+00 E= 4.849214D+00
MO Center= 1.7D+00, 8.8D-06, -3.4D-07, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.978172 2 N dyy 139 -0.978182 2 N dzz
143 -0.497849 2 N dyy 145 0.497820 2 N dzz
105 0.259050 1 Pr gxxyy 107 -0.260004 1 Pr gxxzz
95 0.215131 1 Pr fxyy 97 -0.214943 1 Pr fxzz
138 0.162500 2 N dyz 144 -0.082703 2 N dyz
Vector 108 Occ=0.000000D+00 E= 5.062360D+00
MO Center= 1.7D+00, 4.0D-06, 1.8D-06, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.987475 2 N dxy 103 -1.690533 1 Pr gxxxy
141 -1.528284 2 N dxy 93 -1.454982 1 Pr fxxy
51 1.404398 1 Pr dxy 24 1.341642 1 Pr py
88 -0.990048 1 Pr fyyy 90 -0.989796 1 Pr fyzz
83 -0.944356 1 Pr fxxy 21 0.928545 1 Pr py
Vector 109 Occ=0.000000D+00 E= 5.062392D+00
MO Center= 1.7D+00, -7.8D-06, -6.2D-06, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.987488 2 N dxz 104 -1.686575 1 Pr gxxxz
142 -1.528217 2 N dxz 94 -1.455568 1 Pr fxxz
52 1.398108 1 Pr dxz 25 1.344462 1 Pr pz
89 -0.992629 1 Pr fyyz 91 -0.992338 1 Pr fzzz
84 -0.947485 1 Pr fxxz 22 0.932261 1 Pr pz
Vector 110 Occ=0.000000D+00 E= 5.294414D+00
MO Center= 1.6D+00, -4.5D-06, -6.5D-07, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.776276 1 Pr px 126 3.459669 2 N s
82 -2.936545 1 Pr fxxx 85 -2.520794 1 Pr fxyy
87 -2.520683 1 Pr fxzz 23 2.393445 1 Pr px
102 -2.248828 1 Pr gxxxx 50 2.171088 1 Pr dxx
92 -2.171051 1 Pr fxxx 17 -2.083939 1 Pr px
Vector 111 Occ=0.000000D+00 E= 6.906675D+00
MO Center= -2.1D-01, 2.2D-04, -1.4D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.651175 1 Pr fxyz 80 -2.804556 1 Pr fyzz
86 -2.345507 1 Pr fxyz 66 -2.282662 1 Pr fxyz
90 1.853629 1 Pr fyzz 70 1.765223 1 Pr fyzz
78 1.032724 1 Pr fyyy 96 0.758075 1 Pr fxyz
68 -0.639765 1 Pr fyyy 88 -0.594397 1 Pr fyyy
Vector 112 Occ=0.000000D+00 E= 6.907040D+00
MO Center= -2.1D-01, -2.2D-04, 1.2D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 3.281938 1 Pr fyyz 69 -2.049024 1 Pr fyyz
89 -2.024765 1 Pr fyyz 75 1.448446 1 Pr fxyy
77 -1.405403 1 Pr fxzz 81 -0.982308 1 Pr fzzz
85 -0.922938 1 Pr fxyy 87 0.910383 1 Pr fxzz
65 -0.903728 1 Pr fxyy 67 0.880428 1 Pr fxzz
Vector 113 Occ=0.000000D+00 E= 6.922093D+00
MO Center= -2.1D-01, 5.7D-04, 2.3D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.202969 1 Pr fxyz 86 -2.697304 1 Pr fxyz
66 -2.629814 1 Pr fxyz 73 1.624390 1 Pr fxxy
80 1.387937 1 Pr fyzz 83 -1.073104 1 Pr fxxy
63 -1.003216 1 Pr fxxy 78 -0.998269 1 Pr fyyy
70 -0.872121 1 Pr fyzz 90 -0.869365 1 Pr fyzz
Vector 114 Occ=0.000000D+00 E= 6.923360D+00
MO Center= -2.1D-01, -3.7D-04, -2.1D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.382299 1 Pr fxyy 77 -2.387835 1 Pr fxzz
79 -1.754121 1 Pr fyyz 85 -1.567336 1 Pr fxyy
65 -1.494580 1 Pr fxyy 67 1.490323 1 Pr fxzz
87 1.493657 1 Pr fxzz 74 1.336782 1 Pr fxxz
76 -1.291726 1 Pr fxyz 89 1.190280 1 Pr fyyz
Vector 115 Occ=0.000000D+00 E= 6.942808D+00
MO Center= -2.1D-01, 4.2D-04, -1.3D-03, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.412716 1 Pr fxxy 83 -2.237802 1 Pr fxxy
63 -2.109444 1 Pr fxxy 80 -1.983158 1 Pr fyzz
76 -1.835615 1 Pr fxyz 90 1.307712 1 Pr fyzz
70 1.243386 1 Pr fyzz 86 1.176488 1 Pr fxyz
66 1.150121 1 Pr fxyz 93 0.855001 1 Pr fxxy
Vector 116 Occ=0.000000D+00 E= 6.943630D+00
MO Center= -2.1D-01, -5.6D-04, 1.2D-03, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.549369 1 Pr fxxz 84 -2.218751 1 Pr fxxz
64 -2.182230 1 Pr fxxz 81 -1.137695 1 Pr fzzz
94 0.909844 1 Pr fxxz 91 0.879166 1 Pr fzzz
77 0.868602 1 Pr fxzz 75 -0.840311 1 Pr fxyy
71 0.724592 1 Pr fzzz 73 0.555241 1 Pr fxxy
Vector 117 Occ=0.000000D+00 E= 7.155988D+00
MO Center= -1.2D-01, 3.5D-06, 8.2D-05, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.920164 1 Pr fxzz 85 2.905323 1 Pr fxyy
77 -2.255231 1 Pr fxzz 75 -2.231868 1 Pr fxyy
23 -2.204124 1 Pr px 72 1.759167 1 Pr fxxx
67 1.435232 1 Pr fxzz 65 1.420456 1 Pr fxyy
20 -1.191102 1 Pr px 62 -0.952151 1 Pr fxxx
Vector 118 Occ=0.000000D+00 E= 7.896211D+00
MO Center= -2.4D-01, -1.5D-04, -5.6D-05, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.577465 1 Pr s 105 -5.122372 1 Pr gxxyy
107 -5.102137 1 Pr gxxzz 44 -4.755380 1 Pr dxx
47 -4.348937 1 Pr dyy 49 -4.329950 1 Pr dzz
114 -4.102379 1 Pr gyyzz 102 -3.552938 1 Pr gxxxx
50 3.122716 1 Pr dxx 20 2.390067 1 Pr px
Vector 119 Occ=0.000000D+00 E= 8.422618D+00
MO Center= -2.1D-01, 1.7D-04, -5.4D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 40.490732 1 Pr py 18 -23.053002 1 Pr py
83 -20.903941 1 Pr fxxy 88 -20.887369 1 Pr fyyy
90 -20.881870 1 Pr fyzz 24 18.401837 1 Pr py
73 -5.169399 1 Pr fxxy 78 -5.185619 1 Pr fyyy
80 -5.194064 1 Pr fyzz 93 -4.958322 1 Pr fxxy
Vector 120 Occ=0.000000D+00 E= 8.428460D+00
MO Center= -2.1D-01, 2.2D-05, -1.7D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 40.482741 1 Pr pz 19 -23.039344 1 Pr pz
84 -20.907826 1 Pr fxxz 89 -20.881680 1 Pr fyyz
91 -20.875230 1 Pr fzzz 25 18.393620 1 Pr pz
79 -5.187940 1 Pr fyyz 81 -5.197788 1 Pr fzzz
74 -5.157846 1 Pr fxxz 94 -4.951760 1 Pr fxxz
Vector 121 Occ=0.000000D+00 E= 8.549418D+00
MO Center= -1.5D-01, -6.1D-05, 2.5D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 42.190648 1 Pr px 17 -24.620446 1 Pr px
82 -22.819369 1 Pr fxxx 85 -22.737141 1 Pr fxyy
87 -22.739997 1 Pr fxzz 23 20.661303 1 Pr px
26 8.532460 1 Pr px 95 -7.187814 1 Pr fxyy
97 -7.186864 1 Pr fxzz 92 -6.615118 1 Pr fxxx
Vector 122 Occ=0.000000D+00 E= 1.113465D+01
MO Center= -2.1D-01, 2.2D-05, -4.6D-04, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 8.843349 1 Pr dyy 55 -8.042622 1 Pr dzz
47 -5.213333 1 Pr dyy 107 5.211673 1 Pr gxxzz
112 -5.149235 1 Pr gyyyy 49 4.797594 1 Pr dzz
116 4.700350 1 Pr gzzzz 105 -4.647101 1 Pr gxxyy
41 3.966743 1 Pr dyy 43 -3.635515 1 Pr dzz
Vector 123 Occ=0.000000D+00 E= 1.113479D+01
MO Center= -2.1D-01, -1.9D-05, 3.1D-04, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 17.103916 1 Pr dyz 48 -10.140110 1 Pr dyz
106 -9.986011 1 Pr gxxyz 113 -9.976691 1 Pr gyyyz
115 -9.976750 1 Pr gyzzz 42 7.700352 1 Pr dyz
36 -3.418037 1 Pr dyz 51 1.942616 1 Pr dxy
103 -1.155004 1 Pr gxxxy 45 -1.137905 1 Pr dxy
Vector 124 Occ=0.000000D+00 E= 1.115909D+01
MO Center= -2.0D-01, 2.8D-05, 3.8D-04, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 17.404093 1 Pr dxz 104 -10.347241 1 Pr gxxxz
46 -10.198099 1 Pr dxz 109 -10.159878 1 Pr gxyyz
111 -10.159868 1 Pr gxzzz 40 7.664291 1 Pr dxz
34 -3.386522 1 Pr dxz 53 -1.609879 1 Pr dyy
55 1.433407 1 Pr dzz 47 0.947485 1 Pr dyy
Vector 125 Occ=0.000000D+00 E= 1.116280D+01
MO Center= -2.0D-01, 1.4D-05, -1.9D-04, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.576391 1 Pr dxy 103 -10.449632 1 Pr gxxxy
45 -10.299580 1 Pr dxy 108 -10.260379 1 Pr gxyyy
110 -10.260354 1 Pr gxyzz 39 7.741275 1 Pr dxy
33 -3.420738 1 Pr dxy 54 -1.878299 1 Pr dyz
48 1.113977 1 Pr dyz 106 1.096633 1 Pr gxxyz
Vector 126 Occ=0.000000D+00 E= 1.124060D+01
MO Center= -2.0D-01, -8.1D-06, -8.4D-06, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 11.113782 1 Pr dxx 102 -7.079508 1 Pr gxxxx
44 -6.516495 1 Pr dxx 114 6.060545 1 Pr gyyzz
55 -6.019670 1 Pr dzz 53 -4.719498 1 Pr dyy
38 4.585627 1 Pr dxx 105 -4.053464 1 Pr gxxyy
116 3.409608 1 Pr gzzzz 107 -3.294502 1 Pr gxxzz
Vector 127 Occ=0.000000D+00 E= 1.272060D+01
MO Center= 1.7D+00, 5.5D-08, 1.5D-07, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.229711 2 N s 126 5.152896 2 N s
134 -3.195836 2 N dxx 137 -3.210947 2 N dyy
139 -3.210947 2 N dzz 143 -2.315876 2 N dyy
145 -2.315878 2 N dzz 140 -2.283210 2 N dxx
118 -1.854607 2 N s 130 -1.207511 2 N s
Vector 128 Occ=0.000000D+00 E= 1.836283D+01
MO Center= -2.1D-01, 3.6D-06, 2.2D-06, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 23.756828 1 Pr py 73 -17.825190 1 Pr fxxy
78 -17.827544 1 Pr fyyy 80 -17.827094 1 Pr fyzz
21 15.830805 1 Pr py 83 -10.880857 1 Pr fxxy
88 -10.876149 1 Pr fyyy 90 -10.876461 1 Pr fyzz
24 10.015677 1 Pr py 15 9.817775 1 Pr py
Vector 129 Occ=0.000000D+00 E= 1.837226D+01
MO Center= -2.1D-01, 4.6D-07, -9.1D-06, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 23.761544 1 Pr pz 74 -17.823561 1 Pr fxxz
79 -17.825283 1 Pr fyyz 81 -17.824832 1 Pr fzzz
22 15.819491 1 Pr pz 84 -10.874650 1 Pr fxxz
89 -10.870419 1 Pr fyyz 91 -10.870735 1 Pr fzzz
25 10.010856 1 Pr pz 16 9.817313 1 Pr pz
Vector 130 Occ=0.000000D+00 E= 1.844418D+01
MO Center= -2.1D-01, -1.3D-06, 8.7D-06, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 22.884165 1 Pr px 72 -18.122055 1 Pr fxxx
75 -18.124660 1 Pr fxyy 77 -18.124792 1 Pr fxzz
20 17.361754 1 Pr px 82 -12.204861 1 Pr fxxx
85 -12.182469 1 Pr fxyy 87 -12.182368 1 Pr fxzz
23 11.442018 1 Pr px 14 9.909081 1 Pr px
Vector 131 Occ=0.000000D+00 E= 2.456843D+01
MO Center= -2.0D-01, 2.2D-07, 6.5D-07, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 31.733706 1 Pr s 4 -21.507448 1 Pr s
32 -12.166474 1 Pr dxx 35 -12.128735 1 Pr dyy
37 -12.128208 1 Pr dzz 3 10.645746 1 Pr s
8 6.094533 1 Pr s 7 4.281362 1 Pr s
2 -4.166237 1 Pr s 44 -4.084049 1 Pr dxx
Vector 132 Occ=0.000000D+00 E= 4.932191D+01
MO Center= 1.7D+00, 1.0D-08, 3.3D-08, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.715989 2 N s 122 5.363942 2 N s
118 -4.317730 2 N s 117 2.609677 2 N s
137 -2.457401 2 N dyy 139 -2.457400 2 N dzz
134 -2.438128 2 N dxx 140 -2.354433 2 N dxx
143 -2.341890 2 N dyy 145 -2.341891 2 N dzz
Vector 133 Occ=0.000000D+00 E= 6.243741D+01
MO Center= -2.1D-01, 5.3D-06, 1.9D-07, r^2= 9.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 22.862910 1 Pr py 73 -10.462558 1 Pr fxxy
78 -10.463338 1 Pr fyyy 80 -10.463379 1 Pr fyzz
15 8.523710 1 Pr py 24 3.227874 1 Pr py
12 3.087770 1 Pr py 83 -2.648615 1 Pr fxxy
88 -2.646898 1 Pr fyyy 90 -2.646878 1 Pr fyzz
Vector 134 Occ=0.000000D+00 E= 6.244805D+01
MO Center= -2.1D-01, -2.0D-07, 6.6D-06, r^2= 9.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 22.861635 1 Pr pz 74 -10.461592 1 Pr fxxz
79 -10.462448 1 Pr fyyz 81 -10.462456 1 Pr fzzz
16 8.523338 1 Pr pz 25 3.227323 1 Pr pz
13 3.087612 1 Pr pz 84 -2.648081 1 Pr fxxz
89 -2.646327 1 Pr fyyz 91 -2.646323 1 Pr fzzz
Vector 135 Occ=0.000000D+00 E= 6.247324D+01
MO Center= -2.1D-01, -3.9D-06, -5.0D-06, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 22.642234 1 Pr px 72 -10.594629 1 Pr fxxx
75 -10.596268 1 Pr fxyy 77 -10.596234 1 Pr fxzz
14 8.580544 1 Pr px 23 3.731555 1 Pr px
82 -3.112638 1 Pr fxxx 11 3.096462 1 Pr px
85 -3.103182 1 Pr fxyy 87 -3.103199 1 Pr fxzz
Vector 136 Occ=0.000000D+00 E= 8.658808D+01
MO Center= -2.0D-01, -9.6D-07, -1.7D-06, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 35.113493 1 Pr s 4 -28.894101 1 Pr s
3 20.925054 1 Pr s 32 -11.438305 1 Pr dxx
35 -11.424107 1 Pr dyy 37 -11.424081 1 Pr dzz
2 -9.492526 1 Pr s 8 4.346156 1 Pr s
7 4.208849 1 Pr s 44 -2.626699 1 Pr dxx
Vector 137 Occ=0.000000D+00 E= 1.004087D+02
MO Center= -2.1D-01, 3.2D-08, 4.3D-07, r^2= 4.8D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 8.357944 1 Pr s 5 7.667905 1 Pr s
4 -7.062473 1 Pr s 2 -5.034252 1 Pr s
32 -2.245983 1 Pr dxx 35 -2.243816 1 Pr dyy
37 -2.243811 1 Pr dzz 1 1.179078 1 Pr s
6 -1.121351 1 Pr s 8 0.862651 1 Pr s
Vector 138 Occ=0.000000D+00 E= 1.574019D+02
MO Center= -2.1D-01, 2.5D-07, 4.2D-07, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 36.548712 1 Pr px 14 -26.752782 1 Pr px
62 -24.309715 1 Pr fxxx 65 -24.309607 1 Pr fxyy
67 -24.309657 1 Pr fxzz 72 -15.499464 1 Pr fxxx
75 -15.499695 1 Pr fxyy 77 -15.499657 1 Pr fxzz
20 -9.621172 1 Pr px 19 7.234702 1 Pr pz
Vector 139 Occ=0.000000D+00 E= 1.574138D+02
MO Center= -2.1D-01, -2.1D-07, 3.3D-08, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 36.905569 1 Pr py 15 -27.012092 1 Pr py
63 -24.543240 1 Pr fxxy 68 -24.543308 1 Pr fyyy
70 -24.543287 1 Pr fyzz 73 -15.643482 1 Pr fxxy
78 -15.643462 1 Pr fyyy 80 -15.643478 1 Pr fyzz
21 -9.729800 1 Pr py 19 -5.912556 1 Pr pz
Vector 140 Occ=0.000000D+00 E= 1.574250D+02
MO Center= -2.1D-01, -3.8D-08, -2.7D-07, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 36.327407 1 Pr pz 16 -26.588657 1 Pr pz
64 -24.158632 1 Pr fxxz 69 -24.158628 1 Pr fyyz
71 -24.158626 1 Pr fzzz 74 -15.398411 1 Pr fxxz
79 -15.398445 1 Pr fyyz 81 -15.398447 1 Pr fzzz
22 -9.577235 1 Pr pz 17 -7.793884 1 Pr px
Vector 141 Occ=0.000000D+00 E= 2.467424D+02
MO Center= -2.0D-01, -4.7D-08, -4.3D-07, r^2= 3.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 21.409315 1 Pr s 5 21.337745 1 Pr s
4 -19.226153 1 Pr s 2 -11.830707 1 Pr s
32 -6.453159 1 Pr dxx 35 -6.445789 1 Pr dyy
37 -6.445778 1 Pr dzz 6 -2.725296 1 Pr s
8 2.605760 1 Pr s 7 2.387717 1 Pr s
Vector 142 Occ=0.000000D+00 E= 4.775186D+02
MO Center= -2.1D-01, 1.6D-09, -3.8D-08, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 22.928051 1 Pr s 5 17.075169 1 Pr s
2 -16.730297 1 Pr s 4 -15.747947 1 Pr s
32 -4.895083 1 Pr dxx 35 -4.889449 1 Pr dyy
37 -4.889449 1 Pr dzz 6 -3.201412 1 Pr s
8 2.134400 1 Pr s 7 1.806200 1 Pr s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 8 7 7 9 6
overlap 1.000 1.000 1.000 1.000 1.000 0.874 0.733 0.594 0.865 0.833
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 18 31 30 17 16
overlap 1.000 1.000 1.000 1.000 0.998 0.948 0.885 0.879 0.955 0.937
alpha 21 22 23 24 25 26 27 28 29 30
beta 19 23 24 22 20 21 25 26 27 28
overlap 0.981 0.621 0.789 0.570 0.670 0.635 0.913 0.910 0.953 0.970
alpha 31 32 33 34 35 36 37 38 39 40
beta 29 32 33 34 35 37 36 38 39 40
overlap 0.956 0.992 0.988 0.989 0.983 0.982 0.982 0.962 0.971 0.998
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 44 43 46 45 47 48 50 49
overlap 0.998 0.988 0.999 0.999 0.999 0.999 0.903 0.899 0.798 0.707
alpha 51 52 53 54 55 56 57 58 59 60
beta 52 51 53 55 54 56 57 58 59 60
overlap 0.716 0.810 0.976 0.972 0.972 0.972 0.999 0.999 0.994 0.999
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 65 64 66 67 68 69 71
overlap 0.999 0.995 0.993 1.000 1.000 0.997 0.997 0.988 0.988 0.999
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 73 72 74 76 75 78 77 79 80
overlap 0.999 0.980 0.980 0.992 0.996 0.995 0.979 0.983 0.998 1.000
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 89 90 87 88
overlap 1.000 0.999 1.000 0.992 0.993 0.993 0.750 0.781 0.809 0.782
alpha 91 92 93 94 95 96 97 98 99 100
beta 92 91 93 94 95 96 97 98 99 101
overlap 0.985 0.981 0.999 1.000 0.969 0.969 1.000 1.000 1.000 0.995
alpha 101 102 103 104 105 106 107 108 109 110
beta 100 103 102 104 105 107 106 109 108 110
overlap 0.996 0.998 0.998 0.998 0.998 1.000 1.000 0.951 0.951 1.000
alpha 111 112 113 114 115 116 117 118 119 120
beta 113 114 112 111 116 115 117 118 119 120
overlap 0.684 0.750 0.908 0.940 0.777 0.744 0.999 1.000 1.000 1.000
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 125 124 126 127 128 129 130
overlap 1.000 0.961 0.972 0.981 0.973 0.997 1.000 1.000 1.000 1.000
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 134 133 135 136 137 140 139 138
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.991 0.999 0.991
alpha 141 142
beta 141 142
overlap 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 6.0061 (Exact = 6.0000)
center of mass
--------------
x = -0.05729071 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 170.344525522681 0.000000000000
0.000000000000 0.000000000000 170.344525522681
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -17.000000 38.000000
1 1 0 0 -1.500703 -6.101075 -6.259834 10.860206
1 0 1 0 0.002908 0.000107 0.002801 0.000000
1 0 0 1 0.003854 0.003101 0.000753 0.000000
2 2 0 0 -35.430602 -67.414484 -47.490830 79.474713
2 1 1 0 -0.004088 -0.011590 0.007501 0.000000
2 1 0 1 -0.051731 -0.056516 0.004785 0.000000
2 0 2 0 -28.807058 -18.900811 -9.906247 0.000000
2 0 1 1 0.000511 0.001177 -0.000666 0.000000
2 0 0 2 -28.823996 -18.926403 -9.897593 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 38
Alpha electrons : 21
Beta electrons : 17
Charge : 0
Spin multiplicity: 5
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 145
number of shells: 38
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Pr 1.85 123 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=b3lyp formula=N1Pr1 charge=0 mult=5
charge = 0.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Pr -0.387865 0.000000 0.000000 -0.042019 0.000069 -0.000013
2 N 3.269144 0.000000 0.000000 0.042019 -0.000069 0.000013
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 2.38 |
----------------------------------------
| WALL | 0.02 | 2.91 |
----------------------------------------
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -571.71057505 0.0D+00 0.04202 0.02426 0.00000 0.00000 1940.3
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=N1Pr1 charge=0 mult=5
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
Pr Def2-TZVP 27 116 10s7p5d4f1g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 38
Alpha electrons : 21
Beta electrons : 17
Charge : 0
Spin multiplicity: 5
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 145
number of shells: 38
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Pr 1.85 123 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
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.69630E-08
Largest S eigenvalue : 6.29538E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
9.70D-08 3.04D-06 6.30D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=N1Pr1 charge=0 mult=5
Time after variat. SCF: 1942.0
Time prior to 1st pass: 1942.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.22 62220668
Stack Space remaining (MW): 62.26 62257948
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -571.7122494987 -6.32D+02 4.39D-04 3.92D-03 1943.9
2.04D-04 2.11D-03
d= 0,ls=0.0,diis 2 -571.7124778454 -2.28D-04 2.45D-04 1.66D-04 1945.7
1.60D-04 1.24D-04
d= 0,ls=0.0,diis 3 -571.7122359138 2.42D-04 2.08D-04 7.69D-04 1947.5
1.49D-04 6.32D-04
d= 0,ls=0.0,diis 4 -571.7125225035 -2.87D-04 6.57D-05 6.44D-05 1949.3
3.21D-05 4.61D-05
d= 0,ls=0.0,diis 5 -571.7125419015 -1.94D-05 4.02D-05 2.42D-06 1951.1
7.90D-06 1.53D-06
d= 0,ls=0.0,diis 6 -571.7125435106 -1.61D-06 6.41D-05 1.90D-07 1953.0
4.10D-06 1.19D-07
d= 0,ls=0.0,diis 7 -571.7125446078 -1.10D-06 6.73D-05 3.21D-07 1954.8
3.64D-06 2.14D-07
d= 0,ls=0.0,diis 8 -571.7125456269 -1.02D-06 5.22D-05 2.89D-07 1956.7
2.84D-06 1.96D-07
d= 0,ls=0.0,diis 9 -571.7125463364 -7.10D-07 2.06D-04 2.32D-07 1958.6
1.12D-05 1.59D-07
d= 0,ls=0.0,diis 10 -571.7125484358 -2.10D-06 1.68D-04 7.61D-08 1960.6
8.64D-06 4.75D-08
d= 0,ls=0.0,diis 11 -571.7125493340 -8.98D-07 6.80D-05 5.65D-08 1962.4
3.11D-06 3.61D-08
d= 0,ls=0.0,diis 12 -571.7125495093 -1.75D-07 5.70D-05 4.86D-08 1964.3
2.48D-06 3.29D-08
d= 0,ls=0.0,diis 13 -571.7125495835 -7.42D-08 1.64D-05 4.79D-08 1966.2
7.65D-07 3.28D-08
d= 0,ls=0.0,diis 14 -571.7125496049 -2.14D-08 1.58D-05 4.62D-08 1968.0
3.86D-07 3.16D-08
d= 0,ls=0.0,diis 15 -571.7125496290 -2.40D-08 2.08D-05 4.54D-08 1969.9
3.49D-07 3.11D-08
d= 0,ls=0.0,diis 16 -571.7125496557 -2.67D-08 4.42D-05 4.48D-08 1971.7
5.40D-07 3.10D-08
d= 0,ls=0.0,diis 17 -571.7125497037 -4.80D-08 7.11D-05 4.44D-08 1973.5
8.03D-07 3.10D-08
d= 0,ls=0.0,diis 18 -571.7125497667 -6.30D-08 6.43D-05 4.36D-08 1975.3
7.58D-07 3.09D-08
d= 0,ls=0.0,diis 19 -571.7125498080 -4.13D-08 5.24D-05 4.33D-08 1977.2
6.36D-07 3.09D-08
d= 0,ls=0.0,diis 20 -571.7125498306 -2.26D-08 3.05D-05 4.29D-08 1979.0
4.48D-07 3.08D-08
d= 0,ls=0.0,diis 21 -571.7125498397 -9.05D-09 1.05D-05 4.28D-08 1980.9
2.50D-07 3.08D-08
d= 0,ls=0.0,diis 22 -571.7125498425 -2.88D-09 1.17D-05 4.28D-08 1982.8
4.23D-07 3.08D-08
d= 0,ls=0.0,diis 23 -571.7125498459 -3.34D-09 8.61D-06 4.27D-08 1984.7
3.71D-07 3.07D-08
Total DFT energy = -571.712549845881
One electron energy = -1084.512115587843
Coulomb energy = 491.786014495816
Exchange-Corr. energy = -39.227954750205
Nuclear repulsion energy = 60.241505996350
Numeric. integr. density = 37.999996600013
Total iterative time = 42.7s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.429659D+01
MO Center= 1.7D+00, 1.4D-07, -2.3D-08, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.558798 2 N s 118 0.458198 2 N s
126 0.038051 2 N s 122 0.026067 2 N s
Vector 2 Occ=1.000000D+00 E=-1.162148D+01
MO Center= -1.9D-01, 4.5D-06, 2.7D-06, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.107371 1 Pr s 4 -1.001626 1 Pr s
3 0.572687 1 Pr s 2 -0.200648 1 Pr s
7 0.163209 1 Pr s 6 0.081268 1 Pr s
8 0.075499 1 Pr s 55 -0.054099 1 Pr dzz
53 -0.053752 1 Pr dyy 50 -0.049477 1 Pr dxx
Vector 3 Occ=1.000000D+00 E=-8.357272D+00
MO Center= -1.9D-01, -1.1D-05, 2.3D-05, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.703518 1 Pr px 11 0.312595 1 Pr px
17 -0.102377 1 Pr px
Vector 4 Occ=1.000000D+00 E=-8.342524D+00
MO Center= -1.9D-01, 5.6D-07, -2.1D-05, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.701289 1 Pr py 12 0.311354 1 Pr py
18 -0.098500 1 Pr py 16 0.061226 1 Pr pz
13 0.027175 1 Pr pz
Vector 5 Occ=1.000000D+00 E=-8.336306D+00
MO Center= -1.9D-01, 8.4D-06, -3.3D-06, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.701291 1 Pr pz 13 0.311250 1 Pr pz
19 -0.098106 1 Pr pz 15 -0.061101 1 Pr py
12 -0.027125 1 Pr py
Vector 6 Occ=1.000000D+00 E=-4.441922D+00
MO Center= -1.9D-01, 2.3D-07, 6.4D-05, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.012610 1 Pr dxy 39 0.633908 1 Pr dxy
45 0.236542 1 Pr dxy 36 -0.180053 1 Pr dyz
42 -0.112291 1 Pr dyz 34 0.068976 1 Pr dxz
40 0.043196 1 Pr dxz 48 -0.042593 1 Pr dyz
Vector 7 Occ=1.000000D+00 E=-4.430721D+00
MO Center= -1.9D-01, -3.0D-05, -2.0D-04, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.919439 1 Pr dxz 40 0.576677 1 Pr dxz
37 0.260064 1 Pr dzz 46 0.214601 1 Pr dxz
35 -0.172879 1 Pr dyy 43 0.162805 1 Pr dzz
41 -0.107758 1 Pr dyy 32 -0.088010 1 Pr dxx
33 -0.063414 1 Pr dxy 49 0.061285 1 Pr dzz
Vector 8 Occ=1.000000D+00 E=-4.423317D+00
MO Center= -1.9D-01, -4.8D-05, 7.2D-05, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.505163 1 Pr dzz 32 -0.426308 1 Pr dxx
34 -0.392287 1 Pr dxz 43 0.317215 1 Pr dzz
38 -0.267382 1 Pr dxx 40 -0.246543 1 Pr dxz
36 -0.141621 1 Pr dyz 49 0.118053 1 Pr dzz
44 -0.098411 1 Pr dxx 46 -0.091199 1 Pr dxz
Vector 9 Occ=1.000000D+00 E=-4.420335D+00
MO Center= -1.9D-01, 6.1D-05, -2.7D-05, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.002888 1 Pr dyz 42 0.628735 1 Pr dyz
48 0.235265 1 Pr dyz 33 0.181189 1 Pr dxy
39 0.114051 1 Pr dxy 34 -0.091336 1 Pr dxz
37 0.065779 1 Pr dzz 40 -0.057426 1 Pr dxz
32 -0.048695 1 Pr dxx 45 0.041917 1 Pr dxy
Vector 10 Occ=1.000000D+00 E=-4.417914D+00
MO Center= -1.9D-01, 5.7D-06, 7.8D-05, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.562464 1 Pr dyy 32 -0.403732 1 Pr dxx
41 0.353843 1 Pr dyy 38 -0.254003 1 Pr dxx
34 0.222104 1 Pr dxz 37 -0.160453 1 Pr dzz
40 0.139897 1 Pr dxz 47 0.130759 1 Pr dyy
43 -0.099934 1 Pr dzz 44 -0.092726 1 Pr dxx
Vector 11 Occ=1.000000D+00 E=-1.619115D+00
MO Center= -1.9D-01, -8.9D-05, -5.3D-05, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.761646 1 Pr s 4 -0.532058 1 Pr s
8 -0.346025 1 Pr s 3 0.270702 1 Pr s
44 -0.196040 1 Pr dxx 47 -0.195541 1 Pr dyy
49 -0.194621 1 Pr dzz 50 -0.180435 1 Pr dxx
53 -0.175171 1 Pr dyy 55 -0.173778 1 Pr dzz
Vector 12 Occ=1.000000D+00 E=-9.462457D-01
MO Center= 1.6D-01, -6.8D-05, -1.1D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.458052 1 Pr px 14 0.373329 1 Pr px
20 0.373673 1 Pr px 122 0.226743 2 N s
11 0.132084 1 Pr px 26 0.119636 1 Pr px
126 0.097673 2 N s 17 0.095809 1 Pr px
118 -0.078362 2 N s 123 -0.073096 2 N px
Vector 13 Occ=1.000000D+00 E=-8.759692D-01
MO Center= -2.0D-01, 1.5D-04, 5.6D-04, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.539360 1 Pr py 21 0.461827 1 Pr py
15 0.429271 1 Pr py 12 0.151291 1 Pr py
27 0.113035 1 Pr py 18 0.102247 1 Pr py
25 0.047004 1 Pr pz 22 0.040253 1 Pr pz
16 0.037420 1 Pr pz 80 -0.027533 1 Pr fyzz
Vector 14 Occ=1.000000D+00 E=-8.735319D-01
MO Center= -2.0D-01, -1.7D-04, -5.9D-04, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.539888 1 Pr pz 22 0.461120 1 Pr pz
16 0.428824 1 Pr pz 13 0.151127 1 Pr pz
28 0.113655 1 Pr pz 19 0.101704 1 Pr pz
24 -0.047052 1 Pr py 21 -0.040182 1 Pr py
15 -0.037363 1 Pr py 81 -0.026749 1 Pr fzzz
Vector 15 Occ=1.000000D+00 E=-6.219125D-01
MO Center= 1.3D+00, 1.2D-04, -1.7D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.540068 2 N s 126 0.425160 2 N s
23 -0.271829 1 Pr px 20 -0.241180 1 Pr px
14 -0.206421 1 Pr px 118 -0.181554 2 N s
50 0.126401 1 Pr dxx 117 -0.117551 2 N s
5 0.102214 1 Pr s 53 -0.094927 1 Pr dyy
Vector 16 Occ=1.000000D+00 E=-2.814923D-01
MO Center= 1.2D+00, 1.3D-03, 4.2D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -0.376724 2 N px 65 -0.364277 1 Pr fxyy
50 0.353082 1 Pr dxx 127 -0.295115 2 N px
119 -0.256909 2 N px 85 -0.236600 1 Pr fxyy
75 -0.232325 1 Pr fxyy 55 -0.215479 1 Pr dzz
53 -0.204233 1 Pr dyy 95 -0.153055 1 Pr fxyy
Vector 17 Occ=1.000000D+00 E=-2.661259D-01
MO Center= 8.7D-02, -6.6D-03, -4.5D-02, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.376010 1 Pr fxyz 76 0.885763 1 Pr fxyz
70 0.845656 1 Pr fyzz 86 0.695319 1 Pr fxyz
80 0.543508 1 Pr fyzz 63 -0.468850 1 Pr fxxy
90 0.439216 1 Pr fyzz 96 0.311596 1 Pr fxyz
73 -0.303534 1 Pr fxxy 83 -0.250569 1 Pr fxxy
Vector 18 Occ=1.000000D+00 E=-2.641816D-01
MO Center= 6.6D-02, 2.7D-03, 4.3D-02, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.803740 1 Pr fxyy 67 -0.741090 1 Pr fxzz
69 -0.533700 1 Pr fyyz 75 0.518823 1 Pr fxyy
77 -0.476827 1 Pr fxzz 85 0.394996 1 Pr fxyy
64 -0.392848 1 Pr fxxz 87 -0.386863 1 Pr fxzz
79 -0.343699 1 Pr fyyz 71 0.307221 1 Pr fzzz
Vector 19 Occ=1.000000D+00 E=-2.477626D-01
MO Center= 1.1D+00, -2.6D-02, -4.6D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.414661 1 Pr dxz 65 0.364026 1 Pr fxyy
67 -0.324175 1 Pr fxzz 69 -0.317589 1 Pr fyyz
125 0.318691 2 N pz 129 0.285370 2 N pz
58 0.240063 1 Pr dxz 75 0.235983 1 Pr fxyy
121 0.216122 2 N pz 77 -0.209422 1 Pr fxzz
Vector 20 Occ=1.000000D+00 E=-2.466806D-01
MO Center= 1.0D+00, 3.0D-02, 4.4D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.695360 1 Pr fxyz 76 0.449876 1 Pr fxyz
51 0.422952 1 Pr dxy 70 0.365149 1 Pr fyzz
86 0.355918 1 Pr fxyz 124 0.311846 2 N py
128 0.279413 2 N py 57 0.244734 1 Pr dxy
80 0.234680 1 Pr fyzz 120 0.211383 2 N py
Vector 21 Occ=1.000000D+00 E=-1.451487D-01
MO Center= -8.7D-01, -1.1D-03, -5.7D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.786572 1 Pr s 26 -0.337683 1 Pr px
10 0.285258 1 Pr s 8 -0.214915 1 Pr s
5 0.210217 1 Pr s 50 -0.210816 1 Pr dxx
29 -0.203199 1 Pr px 4 -0.147394 1 Pr s
97 0.135521 1 Pr fxzz 95 0.134421 1 Pr fxyy
Vector 22 Occ=0.000000D+00 E=-8.427422D-02
MO Center= -4.0D-01, -1.8D-03, -1.2D-02, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.703662 1 Pr fxzz 65 0.695120 1 Pr fxyy
62 -0.466235 1 Pr fxxx 77 0.460950 1 Pr fxzz
75 0.455106 1 Pr fxyy 126 -0.384458 2 N s
87 0.355207 1 Pr fxzz 85 0.350498 1 Pr fxyy
56 0.346743 1 Pr dxx 69 0.336699 1 Pr fyyz
Vector 23 Occ=0.000000D+00 E=-7.125535D-02
MO Center= -4.2D-01, -2.1D-03, 3.6D-02, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.116537 1 Pr fxxz 74 0.739572 1 Pr fxxz
84 0.609535 1 Pr fxxz 69 -0.543994 1 Pr fyyz
52 -0.449931 1 Pr dxz 58 -0.429520 1 Pr dxz
79 -0.361761 1 Pr fyyz 94 0.355661 1 Pr fxxz
89 -0.308112 1 Pr fyyz 65 0.251276 1 Pr fxyy
Vector 24 Occ=0.000000D+00 E=-6.650860D-02
MO Center= -4.5D-01, -1.3D-04, -2.3D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.089061 1 Pr fxxy 73 0.723869 1 Pr fxxy
83 0.596967 1 Pr fxxy 51 -0.474793 1 Pr dxy
57 -0.461697 1 Pr dxy 68 -0.396633 1 Pr fyyy
93 0.352181 1 Pr fxxy 78 -0.262789 1 Pr fyyy
88 -0.228793 1 Pr fyyy 66 0.208528 1 Pr fxyz
Vector 25 Occ=0.000000D+00 E=-5.432320D-02
MO Center= -2.6D-01, 1.4D-02, 1.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.043810 1 Pr dyz 60 1.016008 1 Pr dyz
36 -0.277878 1 Pr dyz 70 0.247186 1 Pr fyzz
66 -0.216279 1 Pr fxyz 96 -0.192631 1 Pr fxyz
106 -0.189424 1 Pr gxxyz 113 -0.174017 1 Pr gyyyz
115 -0.172992 1 Pr gyzzz 80 0.164331 1 Pr fyzz
Vector 26 Occ=0.000000D+00 E=-5.397839D-02
MO Center= -2.4D-01, -9.4D-03, -8.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -0.530915 1 Pr dzz 53 0.522470 1 Pr dyy
61 -0.515748 1 Pr dzz 59 0.510304 1 Pr dyy
69 -0.206605 1 Pr fyyz 54 0.144296 1 Pr dyz
37 0.141830 1 Pr dzz 60 0.140561 1 Pr dyz
35 -0.138591 1 Pr dyy 79 -0.137128 1 Pr fyyz
Vector 27 Occ=0.000000D+00 E=-3.944797D-02
MO Center= -5.6D-01, -1.6D-03, 2.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.894469 1 Pr py 57 -0.388769 1 Pr dxy
63 -0.318350 1 Pr fxxy 51 -0.294624 1 Pr dxy
24 -0.240241 1 Pr py 66 0.233482 1 Pr fxyz
73 -0.208143 1 Pr fxxy 70 -0.179246 1 Pr fyzz
68 0.175348 1 Pr fyyy 83 -0.162025 1 Pr fxxy
Vector 28 Occ=0.000000D+00 E=-3.924860D-02
MO Center= -5.9D-01, -5.4D-03, -5.2D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.911481 1 Pr pz 58 -0.410695 1 Pr dxz
52 -0.312659 1 Pr dxz 64 -0.282507 1 Pr fxxz
69 0.276111 1 Pr fyyz 25 -0.244728 1 Pr pz
79 0.189156 1 Pr fyyz 74 -0.183399 1 Pr fxxz
22 -0.160306 1 Pr pz 89 0.154377 1 Pr fyyz
Vector 29 Occ=0.000000D+00 E=-3.189773D-02
MO Center= -1.4D-01, 8.6D-03, -1.2D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.375961 1 Pr fxyz 76 0.920366 1 Pr fxyz
70 -0.880936 1 Pr fyzz 86 0.770355 1 Pr fxyz
80 -0.591630 1 Pr fyzz 90 -0.501350 1 Pr fyzz
96 0.464674 1 Pr fxyz 100 -0.321728 1 Pr fyzz
63 0.246178 1 Pr fxxy 60 0.234359 1 Pr dyz
Vector 30 Occ=0.000000D+00 E=-3.000197D-02
MO Center= -1.9D-01, -3.6D-03, 8.3D-02, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.877327 1 Pr fyyz 67 -0.669398 1 Pr fxzz
79 0.585154 1 Pr fyyz 65 0.511085 1 Pr fxyy
89 0.490736 1 Pr fyyz 77 -0.448402 1 Pr fxzz
87 -0.382635 1 Pr fxzz 71 -0.364887 1 Pr fzzz
75 0.341408 1 Pr fxyy 99 0.319285 1 Pr fyyz
Vector 31 Occ=0.000000D+00 E=-1.515262D-02
MO Center= -1.1D+00, 1.4D-04, 3.0D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.608920 1 Pr s 130 -1.536920 2 N s
29 1.412663 1 Pr px 10 -0.503704 1 Pr s
26 0.463602 1 Pr px 126 0.439062 2 N s
56 -0.402829 1 Pr dxx 67 0.276191 1 Pr fxzz
59 -0.249468 1 Pr dyy 61 -0.234844 1 Pr dzz
Vector 32 Occ=0.000000D+00 E= 2.456000D-02
MO Center= 2.5D-01, -5.0D-04, 4.0D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 6.851487 1 Pr s 10 -3.131705 1 Pr s
59 -1.235005 1 Pr dyy 61 -1.234731 1 Pr dzz
56 -1.225416 1 Pr dxx 50 -0.578515 1 Pr dxx
53 -0.403592 1 Pr dyy 55 -0.402562 1 Pr dzz
8 -0.367601 1 Pr s 29 -0.314099 1 Pr px
Vector 33 Occ=0.000000D+00 E= 4.920595D-02
MO Center= 2.4D-01, 6.5D-03, 1.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.070448 1 Pr dxy 51 0.909157 1 Pr dxy
30 0.860430 1 Pr py 27 -0.718782 1 Pr py
63 0.439970 1 Pr fxxy 132 -0.398640 2 N py
83 0.380463 1 Pr fxxy 100 0.343541 1 Pr fyzz
128 -0.334965 2 N py 98 0.330303 1 Pr fyyy
Vector 34 Occ=0.000000D+00 E= 4.991771D-02
MO Center= 2.3D-01, -5.7D-03, -1.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.083495 1 Pr dxz 52 0.910749 1 Pr dxz
31 0.859322 1 Pr pz 28 -0.727937 1 Pr pz
64 0.428698 1 Pr fxxz 133 -0.396107 2 N pz
84 0.374958 1 Pr fxxz 99 0.339339 1 Pr fyyz
101 0.339495 1 Pr fzzz 129 -0.336420 2 N pz
Vector 35 Occ=0.000000D+00 E= 8.574999D-02
MO Center= 5.1D-01, 3.1D-04, 1.5D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.199919 1 Pr s 130 -3.556410 2 N s
131 1.914879 2 N px 26 1.646863 1 Pr px
29 1.622724 1 Pr px 126 -0.975453 2 N s
56 0.966123 1 Pr dxx 10 -0.954047 1 Pr s
59 -0.593757 1 Pr dyy 61 -0.593637 1 Pr dzz
Vector 36 Occ=0.000000D+00 E= 1.538071D-01
MO Center= 1.9D+00, 1.1D-03, 6.2D-06, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.745958 2 N py 27 -0.823150 1 Pr py
30 -0.687063 1 Pr py 128 -0.516181 2 N py
93 0.423864 1 Pr fxxy 100 0.369115 1 Pr fyzz
98 0.364785 1 Pr fyyy 51 -0.333954 1 Pr dxy
57 -0.273720 1 Pr dxy 83 0.210274 1 Pr fxxy
Vector 37 Occ=0.000000D+00 E= 1.539498D-01
MO Center= 1.9D+00, 2.3D-04, -1.8D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.748361 2 N pz 28 -0.810063 1 Pr pz
31 -0.691857 1 Pr pz 129 -0.515361 2 N pz
94 0.417789 1 Pr fxxz 101 0.360851 1 Pr fzzz
99 0.359034 1 Pr fyyz 52 -0.334817 1 Pr dxz
58 -0.280528 1 Pr dxz 84 0.207108 1 Pr fxxz
Vector 38 Occ=0.000000D+00 E= 1.628052D-01
MO Center= 1.1D+00, -7.2D-04, 2.4D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 7.162453 1 Pr s 130 -4.900404 2 N s
29 2.105321 1 Pr px 126 1.752757 2 N s
59 -1.681189 1 Pr dyy 61 -1.680571 1 Pr dzz
127 0.723006 2 N px 56 -0.692634 1 Pr dxx
92 0.499418 1 Pr fxxx 53 -0.457143 1 Pr dyy
Vector 39 Occ=0.000000D+00 E= 1.874598D-01
MO Center= 1.4D+00, -1.1D-03, -2.6D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 7.207720 1 Pr s 130 4.385357 2 N s
59 -3.213837 1 Pr dyy 61 -3.214198 1 Pr dzz
126 -2.992877 2 N s 56 -2.415989 1 Pr dxx
131 -2.344652 2 N px 10 -1.813199 1 Pr s
26 -1.276813 1 Pr px 53 -0.851812 1 Pr dyy
Vector 40 Occ=0.000000D+00 E= 1.932152D-01
MO Center= -1.5D-01, 6.2D-04, 8.0D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.204226 1 Pr py 93 -2.716110 1 Pr fxxy
98 -2.604721 1 Pr fyyy 100 -2.602051 1 Pr fyzz
30 -1.263710 1 Pr py 88 -1.153917 1 Pr fyyy
90 -1.150944 1 Pr fyzz 83 -1.091129 1 Pr fxxy
18 -0.740743 1 Pr py 28 0.574581 1 Pr pz
Vector 41 Occ=0.000000D+00 E= 1.936993D-01
MO Center= -1.5D-01, -3.9D-04, 1.2D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 6.212052 1 Pr pz 94 -2.721467 1 Pr fxxz
99 -2.608068 1 Pr fyyz 101 -2.608143 1 Pr fzzz
31 -1.260374 1 Pr pz 89 -1.155791 1 Pr fyyz
91 -1.154564 1 Pr fzzz 84 -1.093484 1 Pr fxxz
19 -0.741359 1 Pr pz 27 -0.575071 1 Pr py
Vector 42 Occ=0.000000D+00 E= 2.189214D-01
MO Center= -5.8D-01, 5.1D-05, -9.2D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 18.496703 1 Pr s 56 -4.518318 1 Pr dxx
26 4.225172 1 Pr px 59 -4.066065 1 Pr dyy
61 -4.065605 1 Pr dzz 130 -3.841936 2 N s
10 -3.211689 1 Pr s 131 2.091917 2 N px
95 -1.632357 1 Pr fxyy 97 -1.624027 1 Pr fxzz
Vector 43 Occ=0.000000D+00 E= 3.267606D-01
MO Center= -2.0D-01, 1.5D-04, 2.8D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.954809 1 Pr dyy 61 -0.956122 1 Pr dzz
112 -0.503998 1 Pr gyyyy 116 0.503200 1 Pr gzzzz
105 -0.497020 1 Pr gxxyy 107 0.494026 1 Pr gxxzz
47 -0.319244 1 Pr dyy 49 0.319457 1 Pr dzz
35 0.154085 1 Pr dyy 37 -0.154020 1 Pr dzz
Vector 44 Occ=0.000000D+00 E= 3.268206D-01
MO Center= -2.0D-01, 2.2D-04, -4.3D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.910770 1 Pr dyz 113 -1.007529 1 Pr gyyyz
115 -1.008849 1 Pr gyzzz 106 -0.986789 1 Pr gxxyz
48 -0.638741 1 Pr dyz 36 0.308083 1 Pr dyz
54 -0.273816 1 Pr dyz 42 0.271618 1 Pr dyz
96 -0.061865 1 Pr fxyz
Vector 45 Occ=0.000000D+00 E= 3.833697D-01
MO Center= -8.5D-02, 1.5D-03, 9.4D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.731266 1 Pr dxy 108 -1.035616 1 Pr gxyyy
110 -1.028720 1 Pr gxyzz 132 -0.989522 2 N py
103 -0.877084 1 Pr gxxxy 27 0.784401 1 Pr py
45 -0.611687 1 Pr dxy 30 0.472640 1 Pr py
33 0.286585 1 Pr dxy 51 -0.282447 1 Pr dxy
Vector 46 Occ=0.000000D+00 E= 3.845966D-01
MO Center= -8.7D-02, -3.8D-04, 1.6D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.727590 1 Pr dxz 109 -1.038006 1 Pr gxyyz
111 -1.036777 1 Pr gxzzz 133 -0.986517 2 N pz
104 -0.883902 1 Pr gxxxz 28 0.776313 1 Pr pz
46 -0.612670 1 Pr dxz 31 0.471989 1 Pr pz
34 0.286762 1 Pr dxz 52 -0.280665 1 Pr dxz
Vector 47 Occ=0.000000D+00 E= 3.922543D-01
MO Center= -5.5D-01, -1.7D-04, -4.1D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 7.244860 1 Pr px 130 -6.586378 2 N s
9 4.725257 1 Pr s 126 -3.740619 2 N s
56 3.547469 1 Pr dxx 131 2.173979 2 N px
95 -2.065863 1 Pr fxyy 97 -2.067411 1 Pr fxzz
29 1.738252 1 Pr px 127 1.214855 2 N px
Vector 48 Occ=0.000000D+00 E= 4.181545D-01
MO Center= 1.0D+00, -1.2D-03, -3.1D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 12.080113 1 Pr px 130 -6.990196 2 N s
92 -4.536042 1 Pr fxxx 97 -3.992513 1 Pr fxzz
95 -3.961736 1 Pr fxyy 56 3.908205 1 Pr dxx
131 3.062317 2 N px 59 2.193439 1 Pr dyy
61 2.193871 1 Pr dzz 85 -1.462746 1 Pr fxyy
Vector 49 Occ=0.000000D+00 E= 5.813565D-01
MO Center= -1.0D-01, -3.4D-04, 6.2D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.742652 1 Pr fxyy 97 -1.662616 1 Pr fxzz
99 -1.092482 1 Pr fyyz 67 0.406316 1 Pr fxzz
65 -0.399886 1 Pr fxyy 101 0.392140 1 Pr fzzz
87 0.264829 1 Pr fxzz 69 0.247073 1 Pr fyyz
85 -0.241602 1 Pr fxyy 77 0.164885 1 Pr fxzz
Vector 50 Occ=0.000000D+00 E= 5.823951D-01
MO Center= -1.1D-01, -3.5D-04, -7.5D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.217091 1 Pr fxyz 100 1.353304 1 Pr fyzz
66 -0.767113 1 Pr fxyz 86 -0.484772 1 Pr fxyz
98 -0.412736 1 Pr fyyy 76 -0.308835 1 Pr fxyz
70 -0.297326 1 Pr fyzz 144 0.193577 2 N dyz
90 -0.182450 1 Pr fyzz 106 -0.130374 1 Pr gxxyz
Vector 51 Occ=0.000000D+00 E= 6.044477D-01
MO Center= -1.6D-01, 7.6D-04, 4.5D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.048223 1 Pr fxyz 100 -2.043894 1 Pr fyzz
98 0.690733 1 Pr fyyy 66 -0.554839 1 Pr fxyz
70 0.520584 1 Pr fyzz 86 -0.390877 1 Pr fxyz
90 0.363356 1 Pr fyzz 76 -0.249983 1 Pr fxyz
80 0.225079 1 Pr fyzz 68 -0.174362 1 Pr fyyy
Vector 52 Occ=0.000000D+00 E= 6.056285D-01
MO Center= -1.8D-01, -5.9D-04, 1.0D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.188192 1 Pr fyyz 95 0.895832 1 Pr fxyy
97 -0.817221 1 Pr fxzz 101 -0.712928 1 Pr fzzz
69 -0.556815 1 Pr fyyz 89 -0.385250 1 Pr fyyz
96 0.261222 1 Pr fxyz 79 -0.240421 1 Pr fyyz
67 0.235323 1 Pr fxzz 65 -0.230804 1 Pr fxyy
Vector 53 Occ=0.000000D+00 E= 6.809921D-01
MO Center= -4.5D-01, -1.0D-03, -1.7D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 11.856469 1 Pr s 56 -5.100086 1 Pr dxx
59 -3.798143 1 Pr dyy 61 -3.797689 1 Pr dzz
126 3.777162 2 N s 92 -2.801767 1 Pr fxxx
127 -2.260979 2 N px 8 -1.820032 1 Pr s
10 -1.640331 1 Pr s 53 -1.256682 1 Pr dyy
Vector 54 Occ=0.000000D+00 E= 7.045756D-01
MO Center= -7.1D-02, 2.2D-03, -7.7D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.061344 1 Pr fxxz 58 0.872639 1 Pr dxz
93 0.609298 1 Pr fxxy 64 -0.597253 1 Pr fxxz
129 -0.431427 2 N pz 25 -0.424084 1 Pr pz
104 -0.411505 1 Pr gxxxz 89 0.327735 1 Pr fyyz
91 0.320448 1 Pr fzzz 99 -0.314017 1 Pr fyyz
Vector 55 Occ=0.000000D+00 E= 7.049888D-01
MO Center= -7.4D-02, -2.5D-03, 7.2D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.067069 1 Pr fxxy 57 0.871820 1 Pr dxy
94 -0.610755 1 Pr fxxz 63 -0.598118 1 Pr fxxy
128 -0.430928 2 N py 24 -0.426166 1 Pr py
103 -0.410017 1 Pr gxxxy 88 0.329607 1 Pr fyyy
90 0.310208 1 Pr fyzz 98 -0.309962 1 Pr fyyy
Vector 56 Occ=0.000000D+00 E= 7.053918D-01
MO Center= 1.8D+00, 2.1D-03, 4.7D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.809658 2 N s 130 -5.155634 2 N s
9 4.267259 1 Pr s 122 -3.373877 2 N s
140 -1.882417 2 N dxx 143 -1.710523 2 N dyy
145 -1.710784 2 N dzz 29 1.178616 1 Pr px
59 -0.847334 1 Pr dyy 61 -0.847342 1 Pr dzz
Vector 57 Occ=0.000000D+00 E= 7.536143D-01
MO Center= 1.0D-02, 3.3D-04, 5.0D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 9.806555 1 Pr py 98 -6.400832 1 Pr fyyy
100 -6.399529 1 Pr fyzz 93 -6.130428 1 Pr fxxy
24 3.414644 1 Pr py 83 -3.123280 1 Pr fxxy
88 -3.090972 1 Pr fyyy 90 -3.092440 1 Pr fyzz
21 2.503119 1 Pr py 18 -1.818037 1 Pr py
Vector 58 Occ=0.000000D+00 E= 7.544077D-01
MO Center= 1.3D-02, -7.3D-05, -1.1D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 9.801306 1 Pr pz 99 -6.397759 1 Pr fyyz
101 -6.399357 1 Pr fzzz 94 -6.131822 1 Pr fxxz
25 3.419977 1 Pr pz 84 -3.124241 1 Pr fxxz
89 -3.092158 1 Pr fyyz 91 -3.092417 1 Pr fzzz
22 2.503024 1 Pr pz 19 -1.819216 1 Pr pz
Vector 59 Occ=0.000000D+00 E= 8.135338D-01
MO Center= 1.3D+00, -3.6D-04, -5.8D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.057083 2 N s 127 -3.129421 2 N px
9 2.554102 1 Pr s 92 -2.513831 1 Pr fxxx
95 -2.349487 1 Pr fxyy 97 -2.354236 1 Pr fxzz
26 2.039099 1 Pr px 122 -1.656292 2 N s
130 -1.475062 2 N s 102 -1.313008 1 Pr gxxxx
Vector 60 Occ=0.000000D+00 E= 8.419811D-01
MO Center= 1.7D+00, -4.5D-05, -4.5D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.556541 1 Pr py 128 -1.897827 2 N py
98 -1.607758 1 Pr fyyy 100 -1.605325 1 Pr fyzz
132 0.911129 2 N py 124 0.846402 2 N py
93 -0.732280 1 Pr fxxy 83 -0.660969 1 Pr fxxy
88 -0.597915 1 Pr fyyy 90 -0.599635 1 Pr fyzz
Vector 61 Occ=0.000000D+00 E= 8.420836D-01
MO Center= 1.7D+00, 6.8D-05, 9.6D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.577927 1 Pr pz 129 -1.897016 2 N pz
99 -1.621932 1 Pr fyyz 101 -1.621230 1 Pr fzzz
133 0.910573 2 N pz 125 0.846048 2 N pz
94 -0.747242 1 Pr fxxz 84 -0.668279 1 Pr fxxz
89 -0.605116 1 Pr fyyz 91 -0.605845 1 Pr fzzz
Vector 62 Occ=0.000000D+00 E= 9.581176D-01
MO Center= -9.2D-03, -1.4D-04, -2.4D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 20.017760 1 Pr px 95 -9.884574 1 Pr fxyy
97 -9.896225 1 Pr fxzz 130 -7.378882 2 N s
126 -6.824155 2 N s 92 -6.340244 1 Pr fxxx
56 5.194775 1 Pr dxx 82 -2.809626 1 Pr fxxx
127 2.813102 2 N px 85 -2.648192 1 Pr fxyy
Vector 63 Occ=0.000000D+00 E= 9.889795D-01
MO Center= -7.4D-02, -2.5D-05, 2.6D-05, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 7.244073 1 Pr px 92 -5.744831 1 Pr fxxx
95 -3.677513 1 Pr fxyy 97 -3.672586 1 Pr fxzz
23 2.605409 1 Pr px 85 -2.406033 1 Pr fxyy
87 -2.411914 1 Pr fxzz 82 -2.074129 1 Pr fxxx
130 -2.011061 2 N s 126 1.723875 2 N s
Vector 64 Occ=0.000000D+00 E= 1.094390D+00
MO Center= 1.2D+00, -2.5D-04, 1.9D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -1.271207 1 Pr gxxzz 105 1.264479 1 Pr gxxyy
143 0.763482 2 N dyy 145 -0.765503 2 N dzz
97 0.681148 1 Pr fxzz 95 -0.652035 1 Pr fxyy
106 0.199440 1 Pr gxxyz 53 -0.176669 1 Pr dyy
55 0.176761 1 Pr dzz 59 -0.124795 1 Pr dyy
Vector 65 Occ=0.000000D+00 E= 1.094619D+00
MO Center= 1.2D+00, 1.5D-04, -1.8D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.535580 1 Pr gxxyz 144 1.529183 2 N dyz
96 -1.338969 1 Pr fxyz 54 -0.355365 1 Pr dyz
60 -0.250281 1 Pr dyz 66 0.226598 1 Pr fxyz
115 -0.119208 1 Pr gyzzz 113 -0.112793 1 Pr gyyyz
105 -0.099834 1 Pr gxxyy 107 0.099685 1 Pr gxxzz
Vector 66 Occ=0.000000D+00 E= 1.304137D+00
MO Center= 7.2D-01, 5.9D-05, 7.4D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.194153 1 Pr gxxxy 93 -1.948668 1 Pr fxxy
51 -1.553749 1 Pr dxy 141 -1.518463 2 N dxy
128 0.710286 2 N py 57 -0.696922 1 Pr dxy
24 0.590850 1 Pr py 27 0.414297 1 Pr py
88 -0.400175 1 Pr fyyy 90 -0.401199 1 Pr fyzz
Vector 67 Occ=0.000000D+00 E= 1.304686D+00
MO Center= 7.2D-01, -3.4D-05, -7.7D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.180326 1 Pr gxxxz 94 -1.949022 1 Pr fxxz
52 -1.538142 1 Pr dxz 142 -1.519048 2 N dxz
129 0.711060 2 N pz 58 -0.692959 1 Pr dxz
25 0.589710 1 Pr pz 28 0.413875 1 Pr pz
89 -0.399820 1 Pr fyyz 91 -0.400055 1 Pr fzzz
Vector 68 Occ=0.000000D+00 E= 1.436190D+00
MO Center= -1.9D-01, 2.8D-04, 1.5D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.939380 1 Pr gyyyz 115 -2.934741 1 Pr gyzzz
114 -0.501202 1 Pr gyyzz 116 0.095735 1 Pr gzzzz
112 0.094827 1 Pr gyyyy 8 0.059760 1 Pr s
109 0.042412 1 Pr gxyyz 110 -0.040973 1 Pr gxyzz
93 0.040680 1 Pr fxxy 141 0.034960 2 N dxy
Vector 69 Occ=0.000000D+00 E= 1.436212D+00
MO Center= -1.9D-01, 1.6D-04, -7.5D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.247270 1 Pr gyyzz 116 -0.822774 1 Pr gzzzz
112 -0.803278 1 Pr gyyyy 8 -0.508156 1 Pr s
115 -0.349920 1 Pr gyzzz 113 0.342231 1 Pr gyyyz
55 0.262638 1 Pr dzz 50 0.259464 1 Pr dxx
53 0.241109 1 Pr dyy 7 -0.197978 1 Pr s
Vector 70 Occ=0.000000D+00 E= 1.443823D+00
MO Center= -1.7D-01, 2.8D-04, 1.6D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 6.260562 1 Pr gxyzz 108 -2.069920 1 Pr gxyyy
109 0.545075 1 Pr gxyyz 54 0.189379 1 Pr dyz
111 -0.180209 1 Pr gxzzz 115 -0.179949 1 Pr gyzzz
113 -0.151316 1 Pr gyyyz 106 -0.070932 1 Pr gxxyz
100 0.050632 1 Pr fyzz 48 -0.031882 1 Pr dyz
Vector 71 Occ=0.000000D+00 E= 1.444500D+00
MO Center= -1.7D-01, -7.5D-04, -2.1D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.253076 1 Pr gxyyz 111 -2.077014 1 Pr gxzzz
110 -0.546907 1 Pr gxyzz 108 0.177881 1 Pr gxyyy
53 -0.102414 1 Pr dyy 55 0.093117 1 Pr dzz
112 0.089518 1 Pr gyyyy 116 -0.083170 1 Pr gzzzz
99 0.051875 1 Pr fyyz 115 0.051154 1 Pr gyzzz
Vector 72 Occ=0.000000D+00 E= 1.540074D+00
MO Center= -1.6D-01, -2.4D-04, 1.4D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.268327 1 Pr dyy 55 -4.207065 1 Pr dzz
112 -3.523152 1 Pr gyyyy 116 3.461807 1 Pr gzzzz
107 1.816203 1 Pr gxxzz 105 -1.707275 1 Pr gxxyy
47 -0.649048 1 Pr dyy 49 0.643059 1 Pr dzz
54 0.602929 1 Pr dyz 113 -0.497738 1 Pr gyyyz
Vector 73 Occ=0.000000D+00 E= 1.540569D+00
MO Center= -1.6D-01, 3.6D-04, -1.7D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.511340 1 Pr dyz 113 -7.007279 1 Pr gyyyz
115 -7.000185 1 Pr gyzzz 106 -3.599558 1 Pr gxxyz
48 -1.297469 1 Pr dyz 60 0.942577 1 Pr dyz
36 -0.591206 1 Pr dyz 108 0.371819 1 Pr gxyyy
144 -0.356560 2 N dyz 51 -0.340067 1 Pr dxy
Vector 74 Occ=0.000000D+00 E= 1.564238D+00
MO Center= 1.4D-01, -6.6D-05, -3.8D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.169334 1 Pr dxx 114 3.165499 1 Pr gyyzz
105 -2.775935 1 Pr gxxyy 107 -2.624119 1 Pr gxxzz
55 -1.755487 1 Pr dzz 130 -1.702602 2 N s
116 1.666766 1 Pr gzzzz 92 1.576926 1 Pr fxxx
53 -1.552271 1 Pr dyy 112 1.511169 1 Pr gyyyy
Vector 75 Occ=0.000000D+00 E= 1.567192D+00
MO Center= -1.6D-01, 7.0D-04, 2.5D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.031910 1 Pr dxy 108 -7.473436 1 Pr gxyyy
110 -7.470103 1 Pr gxyzz 103 -4.472870 1 Pr gxxxy
57 1.416922 1 Pr dxy 45 -1.205214 1 Pr dxy
52 0.782301 1 Pr dxz 109 -0.727720 1 Pr gxyyz
111 -0.727981 1 Pr gxzzz 33 -0.568351 1 Pr dxy
Vector 76 Occ=0.000000D+00 E= 1.568810D+00
MO Center= -1.6D-01, -6.0D-04, -2.3D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.036827 1 Pr dxz 109 -7.464559 1 Pr gxyyz
111 -7.478893 1 Pr gxzzz 104 -4.467439 1 Pr gxxxz
58 1.418013 1 Pr dxz 46 -1.206902 1 Pr dxz
51 -0.783239 1 Pr dxy 108 0.728017 1 Pr gxyyy
110 0.729649 1 Pr gxyzz 34 -0.567797 1 Pr dxz
Vector 77 Occ=0.000000D+00 E= 1.587341D+00
MO Center= 2.3D-01, -3.0D-04, 3.8D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -4.553053 1 Pr gxxzz 105 4.515028 1 Pr gxxyy
53 -2.143505 1 Pr dyy 55 2.121017 1 Pr dzz
112 1.166769 1 Pr gyyyy 116 -1.143371 1 Pr gzzzz
145 0.474148 2 N dzz 143 -0.462795 2 N dyy
106 0.354053 1 Pr gxxyz 47 0.330333 1 Pr dyy
Vector 78 Occ=0.000000D+00 E= 1.587530D+00
MO Center= 2.3D-01, 3.1D-04, -3.4D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 9.038729 1 Pr gxxyz 54 -4.190473 1 Pr dyz
115 2.263424 1 Pr gyzzz 113 2.236384 1 Pr gyyyz
144 -0.939990 2 N dyz 96 0.651673 1 Pr fxyz
48 0.645252 1 Pr dyz 60 -0.313865 1 Pr dyz
36 0.284676 1 Pr dyz 51 0.247340 1 Pr dxy
Vector 79 Occ=0.000000D+00 E= 1.743395D+00
MO Center= 7.1D-01, -3.7D-05, -4.0D-05, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.972379 2 N s 127 -4.268943 2 N px
9 4.085619 1 Pr s 92 -3.710548 1 Pr fxxx
105 -3.118455 1 Pr gxxyy 107 -3.133372 1 Pr gxxzz
102 -2.689128 1 Pr gxxxx 56 -2.547387 1 Pr dxx
122 -2.234162 2 N s 143 -1.657694 2 N dyy
Vector 80 Occ=0.000000D+00 E= 1.925601D+00
MO Center= -2.0D-01, -1.3D-05, -1.3D-05, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.345155 1 Pr py 27 9.111812 1 Pr py
93 -8.023736 1 Pr fxxy 83 -7.962129 1 Pr fxxy
88 -7.961352 1 Pr fyyy 90 -7.959590 1 Pr fyzz
98 -7.953458 1 Pr fyyy 100 -7.954321 1 Pr fyzz
18 -4.913792 1 Pr py 21 3.627428 1 Pr py
Vector 81 Occ=0.000000D+00 E= 1.926865D+00
MO Center= -2.0D-01, 6.7D-06, -1.5D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 14.350423 1 Pr pz 28 9.108996 1 Pr pz
94 -8.027568 1 Pr fxxz 84 -7.961265 1 Pr fxxz
89 -7.966012 1 Pr fyyz 91 -7.965693 1 Pr fzzz
99 -7.951706 1 Pr fyyz 101 -7.951805 1 Pr fzzz
19 -4.915212 1 Pr pz 22 3.630290 1 Pr pz
Vector 82 Occ=0.000000D+00 E= 2.018075D+00
MO Center= 7.7D-01, 9.8D-04, 2.6D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 7.553221 1 Pr gxxxy 51 -5.025650 1 Pr dxy
93 2.345489 1 Pr fxxy 141 2.269706 2 N dxy
108 2.201441 1 Pr gxyyy 110 2.195128 1 Pr gxyzz
128 -1.258170 2 N py 45 0.879775 1 Pr dxy
104 0.754083 1 Pr gxxxz 52 -0.502476 1 Pr dxz
Vector 83 Occ=0.000000D+00 E= 2.018902D+00
MO Center= 7.7D-01, -5.7D-04, -1.8D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 7.564727 1 Pr gxxxz 52 -5.049206 1 Pr dxz
94 2.337871 1 Pr fxxz 142 2.266956 2 N dxz
109 2.220559 1 Pr gxyyz 111 2.217816 1 Pr gxzzz
129 -1.256476 2 N pz 46 0.883983 1 Pr dxz
103 -0.755131 1 Pr gxxxy 51 0.503289 1 Pr dxy
Vector 84 Occ=0.000000D+00 E= 2.066623D+00
MO Center= 4.1D-01, -1.0D-04, 6.5D-05, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 7.928648 1 Pr px 23 7.251161 1 Pr px
92 -7.160671 1 Pr fxxx 126 -5.506281 2 N s
95 -4.922901 1 Pr fxyy 97 -4.929167 1 Pr fxzz
85 -4.402059 1 Pr fxyy 87 -4.390737 1 Pr fxzz
82 -4.054494 1 Pr fxxx 102 -3.573245 1 Pr gxxxx
Vector 85 Occ=0.000000D+00 E= 2.121973D+00
MO Center= 8.4D-01, -5.1D-05, -2.2D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 13.870611 1 Pr px 23 10.979776 1 Pr px
95 -9.543627 1 Pr fxyy 97 -9.510942 1 Pr fxzz
92 -7.193470 1 Pr fxxx 82 -6.967257 1 Pr fxxx
87 -5.991690 1 Pr fxzz 85 -5.931863 1 Pr fxyy
130 -5.654419 2 N s 17 -3.957526 1 Pr px
Vector 86 Occ=0.000000D+00 E= 2.168027D+00
MO Center= 7.0D-01, -9.7D-05, -3.2D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -9.057080 2 N s 26 8.450872 1 Pr px
23 7.568390 1 Pr px 97 -5.600923 1 Pr fxzz
95 -5.566769 1 Pr fxyy 102 4.419378 1 Pr gxxxx
82 -4.083266 1 Pr fxxx 85 -4.031160 1 Pr fxyy
87 -3.967128 1 Pr fxzz 56 3.159155 1 Pr dxx
Vector 87 Occ=0.000000D+00 E= 2.191566D+00
MO Center= -1.9D-01, 4.9D-03, 3.2D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.792319 1 Pr fxyz 90 2.579141 1 Pr fyzz
96 -1.476537 1 Pr fxyz 100 -1.292714 1 Pr fyzz
66 -0.911078 1 Pr fxyz 70 -0.854986 1 Pr fyzz
88 -0.775411 1 Pr fyyy 76 -0.743366 1 Pr fxyz
80 -0.711205 1 Pr fyzz 85 -0.406369 1 Pr fxyy
Vector 88 Occ=0.000000D+00 E= 2.193693D+00
MO Center= -1.9D-01, -5.5D-03, -4.2D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.249436 1 Pr fyyz 87 1.663872 1 Pr fxzz
85 -1.603227 1 Pr fxyy 99 -1.092678 1 Pr fyyz
95 0.914496 1 Pr fxyy 91 -0.811097 1 Pr fzzz
97 -0.811527 1 Pr fxzz 86 -0.804357 1 Pr fxyz
69 -0.752939 1 Pr fyyz 79 -0.630198 1 Pr fyyz
Vector 89 Occ=0.000000D+00 E= 2.234772D+00
MO Center= -1.9D-01, -2.8D-04, 1.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.129810 1 Pr fyyz 85 1.977580 1 Pr fxyy
87 -1.806390 1 Pr fxzz 99 -1.059685 1 Pr fyyz
97 1.030595 1 Pr fxzz 95 -0.937935 1 Pr fxyy
69 -0.717862 1 Pr fyyz 65 -0.632837 1 Pr fxyy
67 0.624060 1 Pr fxzz 79 -0.621721 1 Pr fyyz
Vector 90 Occ=0.000000D+00 E= 2.236391D+00
MO Center= -1.9D-01, 6.3D-04, -1.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.145892 1 Pr fxyz 96 -2.155587 1 Pr fxyz
90 -1.711548 1 Pr fyzz 66 -1.378357 1 Pr fxyz
76 -1.174889 1 Pr fxyz 100 0.810035 1 Pr fyzz
88 0.663984 1 Pr fyyy 70 0.583259 1 Pr fyzz
80 0.509121 1 Pr fyzz 106 -0.359107 1 Pr gxxyz
Vector 91 Occ=0.000000D+00 E= 2.294954D+00
MO Center= -2.5D-01, 8.5D-04, -5.2D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.341897 1 Pr fxxz 94 -2.536395 1 Pr fxxz
104 -1.895821 1 Pr gxxxz 64 -1.025638 1 Pr fxxz
52 0.923634 1 Pr dxz 74 -0.878066 1 Pr fxxz
91 -0.792141 1 Pr fzzz 89 -0.744841 1 Pr fyyz
101 0.730981 1 Pr fzzz 99 0.708219 1 Pr fyyz
Vector 92 Occ=0.000000D+00 E= 2.296347D+00
MO Center= -2.5D-01, -3.4D-04, 6.5D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.321654 1 Pr fxxy 93 -2.539893 1 Pr fxxy
103 -1.873514 1 Pr gxxxy 63 -1.024625 1 Pr fxxy
51 0.905916 1 Pr dxy 73 -0.882001 1 Pr fxxy
88 -0.811954 1 Pr fyyy 90 -0.746670 1 Pr fyzz
98 0.718133 1 Pr fyyy 100 0.686962 1 Pr fyzz
Vector 93 Occ=0.000000D+00 E= 2.470721D+00
MO Center= 4.1D-01, -1.0D-04, -4.8D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.762221 1 Pr px 87 -2.662471 1 Pr fxzz
85 -2.582917 1 Pr fxyy 126 1.583807 2 N s
140 -1.566647 2 N dxx 97 1.235865 1 Pr fxzz
95 1.197160 1 Pr fxyy 26 -1.170370 1 Pr px
127 1.161176 2 N px 105 0.845308 1 Pr gxxyy
Vector 94 Occ=0.000000D+00 E= 2.831942D+00
MO Center= -1.5D-01, -2.7D-05, -1.9D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.922564 1 Pr s 102 -5.393923 1 Pr gxxxx
105 -5.315865 1 Pr gxxyy 107 -5.307593 1 Pr gxxzz
126 5.136961 2 N s 26 -4.037335 1 Pr px
114 -3.886881 1 Pr gyyzz 50 3.314414 1 Pr dxx
44 -3.240372 1 Pr dxx 47 -2.864417 1 Pr dyy
Vector 95 Occ=0.000000D+00 E= 3.888621D+00
MO Center= 1.7D+00, -2.6D-05, -1.3D-05, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.579576 2 N py 120 -1.273570 2 N py
103 -1.146906 1 Pr gxxxy 128 -0.796968 2 N py
51 0.707956 1 Pr dxy 93 -0.377820 1 Pr fxxy
132 0.323229 2 N py 125 0.315602 2 N pz
21 -0.310388 1 Pr py 27 0.276747 1 Pr py
Vector 96 Occ=0.000000D+00 E= 3.888642D+00
MO Center= 1.7D+00, -1.9D-07, 2.5D-05, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.579600 2 N pz 121 -1.273561 2 N pz
104 -1.147775 1 Pr gxxxz 129 -0.796914 2 N pz
52 0.708969 1 Pr dxz 94 -0.379824 1 Pr fxxz
133 0.323210 2 N pz 124 -0.315602 2 N py
22 -0.306313 1 Pr pz 28 0.278478 1 Pr pz
Vector 97 Occ=0.000000D+00 E= 4.138925D+00
MO Center= -1.9D-01, -5.6D-05, -4.0D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 20.440129 1 Pr py 21 18.064858 1 Pr py
83 -16.346353 1 Pr fxxy 88 -16.318077 1 Pr fyyy
90 -16.317298 1 Pr fyzz 18 -10.660117 1 Pr py
98 -6.841580 1 Pr fyyy 100 -6.841791 1 Pr fyzz
27 6.707419 1 Pr py 93 -6.716917 1 Pr fxxy
Vector 98 Occ=0.000000D+00 E= 4.140810D+00
MO Center= -1.9D-01, -8.1D-05, -8.7D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 20.439395 1 Pr pz 22 18.075339 1 Pr pz
84 -16.346203 1 Pr fxxz 89 -16.321601 1 Pr fyyz
91 -16.321164 1 Pr fzzz 19 -10.665547 1 Pr pz
99 -6.839720 1 Pr fyyz 101 -6.839825 1 Pr fzzz
28 6.705367 1 Pr pz 94 -6.716522 1 Pr fxxz
Vector 99 Occ=0.000000D+00 E= 4.283900D+00
MO Center= 1.9D-02, -1.8D-04, -1.0D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 23.423281 1 Pr px 20 18.834930 1 Pr px
82 -18.404976 1 Pr fxxx 85 -18.351074 1 Pr fxyy
87 -18.347852 1 Pr fxzz 26 13.141740 1 Pr px
17 -11.857294 1 Pr px 95 -10.465348 1 Pr fxyy
97 -10.466405 1 Pr fxzz 92 -8.793857 1 Pr fxxx
Vector 100 Occ=0.000000D+00 E= 4.367607D+00
MO Center= -1.9D-01, 1.2D-04, 3.2D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 10.415507 1 Pr dyy 55 -10.382453 1 Pr dzz
107 6.387768 1 Pr gxxzz 105 -6.354806 1 Pr gxxyy
112 -6.364226 1 Pr gyyyy 116 6.347142 1 Pr gzzzz
47 -4.204359 1 Pr dyy 49 4.197676 1 Pr dzz
41 0.890352 1 Pr dyy 43 -0.886487 1 Pr dzz
Vector 101 Occ=0.000000D+00 E= 4.367770D+00
MO Center= -1.9D-01, 1.2D-04, -3.8D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 20.796563 1 Pr dyz 106 -12.741866 1 Pr gxxyz
113 -12.710609 1 Pr gyyyz 115 -12.710281 1 Pr gyzzz
48 -8.401661 1 Pr dyz 42 1.776903 1 Pr dyz
36 0.710742 1 Pr dyz 60 0.410163 1 Pr dyz
51 -0.347519 1 Pr dxy 103 0.220055 1 Pr gxxxy
Vector 102 Occ=0.000000D+00 E= 4.418946D+00
MO Center= -1.6D-01, 3.7D-04, 3.5D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.365436 1 Pr dxy 103 -13.514528 1 Pr gxxxy
108 -13.045102 1 Pr gxyyy 110 -13.045274 1 Pr gxyzz
45 -8.509896 1 Pr dxy 39 1.777257 1 Pr dxy
52 1.707757 1 Pr dxz 104 -1.080207 1 Pr gxxxz
109 -1.042700 1 Pr gxyyz 111 -1.042719 1 Pr gxzzz
Vector 103 Occ=0.000000D+00 E= 4.422547D+00
MO Center= -1.6D-01, -1.0D-04, 8.0D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 21.366251 1 Pr dxz 104 -13.513308 1 Pr gxxxz
109 -13.044893 1 Pr gxyyz 111 -13.044804 1 Pr gxzzz
46 -8.513688 1 Pr dxz 40 1.780628 1 Pr dxz
51 -1.706891 1 Pr dxy 103 1.079562 1 Pr gxxxy
108 1.042112 1 Pr gxyyy 110 1.042105 1 Pr gxyzz
Vector 104 Occ=0.000000D+00 E= 4.458516D+00
MO Center= -7.4D-02, -1.4D-04, -7.4D-05, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 13.133724 1 Pr dxx 102 -9.554049 1 Pr gxxxx
114 7.239754 1 Pr gyyzz 55 -6.306602 1 Pr dzz
53 -6.248694 1 Pr dyy 44 -5.285656 1 Pr dxx
105 -4.248370 1 Pr gxxyy 107 -4.212572 1 Pr gxxzz
116 3.637794 1 Pr gzzzz 112 3.602422 1 Pr gyyyy
Vector 105 Occ=0.000000D+00 E= 4.658929D+00
MO Center= 1.3D+00, 1.7D-05, -5.7D-05, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.700241 1 Pr px 123 2.337970 2 N px
26 1.998909 1 Pr px 95 -1.868361 1 Pr fxyy
97 -1.866281 1 Pr fxzz 85 -1.842895 1 Pr fxyy
87 -1.848872 1 Pr fxzz 102 1.833850 1 Pr gxxxx
140 -1.775881 2 N dxx 82 -1.349513 1 Pr fxxx
Vector 106 Occ=0.000000D+00 E= 4.841783D+00
MO Center= 1.7D+00, -1.7D-05, 8.9D-06, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.978983 2 N dyy 139 -0.978946 2 N dzz
143 -0.502667 2 N dyy 145 0.502736 2 N dzz
105 0.269939 1 Pr gxxyy 107 -0.270015 1 Pr gxxzz
95 0.221781 1 Pr fxyy 97 -0.222410 1 Pr fxzz
138 0.156285 2 N dyz 144 -0.080253 2 N dyz
Vector 107 Occ=0.000000D+00 E= 4.841787D+00
MO Center= 1.7D+00, -1.5D-05, -6.8D-06, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.957932 2 N dyz 144 -1.005419 2 N dyz
106 0.540044 1 Pr gxxyz 96 0.444400 1 Pr fxyz
86 -0.130268 1 Pr fxyz 113 -0.100656 1 Pr gyyyz
115 -0.100621 1 Pr gyzzz 60 0.090883 1 Pr dyz
137 -0.078141 2 N dyy 139 0.078144 2 N dzz
Vector 108 Occ=0.000000D+00 E= 5.000454D+00
MO Center= 1.7D+00, 7.2D-06, 2.8D-06, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 -1.995636 2 N dxy 103 1.972681 1 Pr gxxxy
51 -1.793044 1 Pr dxy 141 1.582027 2 N dxy
93 1.558514 1 Pr fxxy 24 -1.458820 1 Pr py
88 1.091052 1 Pr fyyy 90 1.090894 1 Pr fyzz
83 1.069547 1 Pr fxxy 108 1.071415 1 Pr gxyyy
Vector 109 Occ=0.000000D+00 E= 5.000470D+00
MO Center= 1.7D+00, 1.0D-05, 3.3D-06, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.995574 2 N dxz 104 -1.978150 1 Pr gxxxz
52 1.801762 1 Pr dxz 142 -1.582110 2 N dxz
94 -1.559767 1 Pr fxxz 25 1.462198 1 Pr pz
89 -1.094070 1 Pr fyyz 91 -1.094000 1 Pr fzzz
84 -1.072409 1 Pr fxxz 109 -1.076702 1 Pr gxyyz
Vector 110 Occ=0.000000D+00 E= 5.223020D+00
MO Center= 1.5D+00, -1.1D-06, -2.4D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.805420 2 N s 20 3.375159 1 Pr px
50 3.045502 1 Pr dxx 102 -2.828302 1 Pr gxxxx
82 -2.494255 1 Pr fxxx 114 2.311403 1 Pr gyyzz
53 -2.088553 1 Pr dyy 55 -2.086097 1 Pr dzz
85 -2.083644 1 Pr fxyy 87 -2.085626 1 Pr fxzz
Vector 111 Occ=0.000000D+00 E= 6.807047D+00
MO Center= -1.9D-01, 6.9D-04, 4.9D-04, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.105986 1 Pr fxyz 80 2.707295 1 Pr fyzz
86 -2.656499 1 Pr fxyz 66 -2.540322 1 Pr fxyz
90 -1.788184 1 Pr fyzz 70 -1.682730 1 Pr fyzz
96 0.861949 1 Pr fxyz 73 -0.691806 1 Pr fxxy
78 -0.684942 1 Pr fyyy 100 0.554707 1 Pr fyzz
Vector 112 Occ=0.000000D+00 E= 6.808761D+00
MO Center= -1.9D-01, -7.5D-04, -5.2D-04, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.339436 1 Pr fxyy 77 -2.286370 1 Pr fxzz
79 -2.083887 1 Pr fyyz 87 1.511975 1 Pr fxzz
85 -1.480517 1 Pr fxyy 65 -1.443696 1 Pr fxyy
67 1.419068 1 Pr fxzz 89 1.302734 1 Pr fyyz
69 1.291876 1 Pr fyyz 76 0.948359 1 Pr fxyz
Vector 113 Occ=0.000000D+00 E= 6.882948D+00
MO Center= -1.9D-01, 5.0D-05, 2.0D-03, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 2.921524 1 Pr fyyz 89 -1.909057 1 Pr fyyz
69 -1.831441 1 Pr fyyz 74 -1.606846 1 Pr fxxz
75 1.533053 1 Pr fxyy 77 -1.362062 1 Pr fxzz
76 -1.233589 1 Pr fxyz 84 1.035923 1 Pr fxxz
85 -1.034658 1 Pr fxyy 64 0.987567 1 Pr fxxz
Vector 114 Occ=0.000000D+00 E= 6.883888D+00
MO Center= -1.9D-01, 1.5D-04, -1.7D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.483155 1 Pr fxyz 86 -2.241380 1 Pr fxyz
66 -2.176321 1 Pr fxyz 80 -2.099223 1 Pr fyzz
70 1.314433 1 Pr fyzz 90 1.294021 1 Pr fyzz
73 -1.282987 1 Pr fxxy 79 1.224220 1 Pr fyyz
78 1.114809 1 Pr fyyy 83 0.813825 1 Pr fxxy
Vector 115 Occ=0.000000D+00 E= 6.904421D+00
MO Center= -1.9D-01, -5.0D-05, -1.7D-03, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.442659 1 Pr fxxz 84 -2.218594 1 Pr fxxz
64 -2.118485 1 Pr fxxz 81 -1.155995 1 Pr fzzz
75 1.118438 1 Pr fxyy 77 -1.094810 1 Pr fxzz
94 0.866303 1 Pr fxxz 91 0.826052 1 Pr fzzz
71 0.728342 1 Pr fzzz 85 -0.714733 1 Pr fxyy
Vector 116 Occ=0.000000D+00 E= 6.908914D+00
MO Center= -1.9D-01, -1.0D-05, 1.8D-03, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.553994 1 Pr fxxy 83 -2.258663 1 Pr fxxy
76 2.225664 1 Pr fxyz 63 -2.186420 1 Pr fxxy
86 -1.429910 1 Pr fxyz 66 -1.395738 1 Pr fxyz
80 -1.326365 1 Pr fyzz 90 0.968194 1 Pr fyzz
93 0.900734 1 Pr fxxy 70 0.837293 1 Pr fyzz
Vector 117 Occ=0.000000D+00 E= 7.135796D+00
MO Center= -9.3D-02, -3.5D-05, -2.3D-04, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.933899 1 Pr fxzz 85 2.823037 1 Pr fxyy
77 -2.360046 1 Pr fxzz 23 -2.305191 1 Pr px
75 -2.185217 1 Pr fxyy 72 1.737046 1 Pr fxxx
67 1.474537 1 Pr fxzz 65 1.362483 1 Pr fxyy
102 -1.028967 1 Pr gxxxx 62 -0.944987 1 Pr fxxx
Vector 118 Occ=0.000000D+00 E= 7.863981D+00
MO Center= -2.3D-01, -8.5D-05, -3.2D-05, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.571582 1 Pr s 105 -5.145238 1 Pr gxxyy
107 -5.135946 1 Pr gxxzz 44 -4.746601 1 Pr dxx
47 -4.362752 1 Pr dyy 49 -4.353887 1 Pr dzz
114 -4.141493 1 Pr gyyzz 102 -3.546953 1 Pr gxxxx
50 3.066804 1 Pr dxx 20 2.653056 1 Pr px
Vector 119 Occ=0.000000D+00 E= 8.388575D+00
MO Center= -1.9D-01, 9.9D-05, -2.6D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 40.480333 1 Pr py 18 -23.097930 1 Pr py
83 -20.919375 1 Pr fxxy 88 -20.891700 1 Pr fyyy
90 -20.890225 1 Pr fyzz 24 18.419715 1 Pr py
78 -5.161967 1 Pr fyyy 80 -5.164053 1 Pr fyzz
73 -5.129379 1 Pr fxxy 93 -4.958971 1 Pr fxxy
Vector 120 Occ=0.000000D+00 E= 8.391646D+00
MO Center= -1.9D-01, 8.9D-06, -4.8D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 40.477081 1 Pr pz 19 -23.091847 1 Pr pz
84 -20.913453 1 Pr fxxz 89 -20.890104 1 Pr fyyz
91 -20.888893 1 Pr fzzz 25 18.416056 1 Pr pz
81 -5.163384 1 Pr fzzz 74 -5.136187 1 Pr fxxz
79 -5.161769 1 Pr fyyz 94 -4.958925 1 Pr fxxz
Vector 121 Occ=0.000000D+00 E= 8.525891D+00
MO Center= -1.2D-01, -3.7D-05, 9.1D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 42.182583 1 Pr px 17 -24.674576 1 Pr px
82 -22.833099 1 Pr fxxx 85 -22.786367 1 Pr fxyy
87 -22.781223 1 Pr fxzz 23 20.719562 1 Pr px
26 8.685822 1 Pr px 95 -7.240559 1 Pr fxyy
97 -7.242236 1 Pr fxzz 92 -6.678158 1 Pr fxxx
Vector 122 Occ=0.000000D+00 E= 1.108038D+01
MO Center= -1.9D-01, 3.4D-05, 7.1D-05, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 8.561753 1 Pr dyy 55 -8.586436 1 Pr dzz
47 -5.070753 1 Pr dyy 49 5.089155 1 Pr dzz
105 -5.011149 1 Pr gxxyy 107 5.002612 1 Pr gxxzz
112 -4.993748 1 Pr gyyyy 116 5.009226 1 Pr gzzzz
41 3.846041 1 Pr dyy 43 -3.857980 1 Pr dzz
Vector 123 Occ=0.000000D+00 E= 1.108070D+01
MO Center= -1.9D-01, -5.0D-06, -1.2D-04, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 17.113502 1 Pr dyz 48 -10.139375 1 Pr dyz
106 -9.993505 1 Pr gxxyz 113 -9.982728 1 Pr gyyyz
115 -9.982757 1 Pr gyzzz 42 7.688524 1 Pr dyz
36 -3.407978 1 Pr dyz 51 -1.438330 1 Pr dxy
53 0.880340 1 Pr dyy 55 -0.883304 1 Pr dzz
Vector 124 Occ=0.000000D+00 E= 1.110175D+01
MO Center= -1.9D-01, 1.9D-05, 1.4D-04, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.658899 1 Pr dxy 103 -10.514454 1 Pr gxxxy
45 -10.336223 1 Pr dxy 108 -10.310177 1 Pr gxyyy
110 -10.310169 1 Pr gxyzz 39 7.752635 1 Pr dxy
33 -3.419516 1 Pr dxy 52 1.401307 1 Pr dxz
54 1.396617 1 Pr dyz 104 -0.834365 1 Pr gxxxz
Vector 125 Occ=0.000000D+00 E= 1.110887D+01
MO Center= -1.9D-01, -2.8D-05, -8.5D-05, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 17.687212 1 Pr dxz 104 -10.531170 1 Pr gxxxz
46 -10.353685 1 Pr dxz 109 -10.326636 1 Pr gxyyz
111 -10.326633 1 Pr gxzzz 40 7.767436 1 Pr dxz
34 -3.427031 1 Pr dxz 51 -1.387658 1 Pr dxy
103 0.826228 1 Pr gxxxy 45 0.812303 1 Pr dxy
Vector 126 Occ=0.000000D+00 E= 1.121392D+01
MO Center= -1.8D-01, 3.3D-06, 1.3D-06, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 11.148517 1 Pr dxx 102 -7.093408 1 Pr gxxxx
44 -6.557249 1 Pr dxx 114 6.067604 1 Pr gyyzz
53 -5.399057 1 Pr dyy 55 -5.365544 1 Pr dzz
38 4.608042 1 Pr dxx 107 -3.724277 1 Pr gxxzz
105 -3.704695 1 Pr gxxyy 112 3.043775 1 Pr gyyyy
Vector 127 Occ=0.000000D+00 E= 1.269154D+01
MO Center= 1.7D+00, 5.7D-08, -1.6D-07, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.232751 2 N s 126 5.216920 2 N s
137 -3.213230 2 N dyy 139 -3.213230 2 N dzz
134 -3.194787 2 N dxx 143 -2.321236 2 N dyy
145 -2.321236 2 N dzz 140 -2.269696 2 N dxx
118 -1.855860 2 N s 130 -1.199220 2 N s
Vector 128 Occ=0.000000D+00 E= 1.830822D+01
MO Center= -1.9D-01, 1.6D-06, 1.1D-07, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 23.691845 1 Pr py 73 -17.814287 1 Pr fxxy
78 -17.814946 1 Pr fyyy 80 -17.815004 1 Pr fyzz
21 15.876985 1 Pr py 83 -10.898879 1 Pr fxxy
88 -10.894985 1 Pr fyyy 90 -10.894982 1 Pr fyzz
24 10.029980 1 Pr py 15 9.803074 1 Pr py
Vector 129 Occ=0.000000D+00 E= 1.831282D+01
MO Center= -1.9D-01, 2.5D-07, -4.1D-07, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 23.692547 1 Pr pz 74 -17.811938 1 Pr fxxz
79 -17.813786 1 Pr fyyz 81 -17.813980 1 Pr fzzz
22 15.872902 1 Pr pz 84 -10.897245 1 Pr fxxz
89 -10.892677 1 Pr fyyz 91 -10.892592 1 Pr fzzz
25 10.028013 1 Pr pz 16 9.802835 1 Pr pz
Vector 130 Occ=0.000000D+00 E= 1.840365D+01
MO Center= -1.9D-01, -5.5D-07, 1.3D-06, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 22.841599 1 Pr px 72 -18.129669 1 Pr fxxx
75 -18.132573 1 Pr fxyy 77 -18.131483 1 Pr fxzz
20 17.419577 1 Pr px 82 -12.243434 1 Pr fxxx
85 -12.224878 1 Pr fxyy 87 -12.225508 1 Pr fxzz
23 11.485649 1 Pr px 14 9.905625 1 Pr px
Vector 131 Occ=0.000000D+00 E= 2.451560D+01
MO Center= -1.8D-01, 5.4D-07, 3.3D-07, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 31.727304 1 Pr s 4 -21.504187 1 Pr s
32 -12.168095 1 Pr dxx 35 -12.130408 1 Pr dyy
37 -12.130314 1 Pr dzz 3 10.641330 1 Pr s
8 6.076568 1 Pr s 7 4.275491 1 Pr s
2 -4.163928 1 Pr s 44 -4.091482 1 Pr dxx
Vector 132 Occ=0.000000D+00 E= 4.934495D+01
MO Center= 1.7D+00, -8.7D-10, 1.7D-09, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.769787 2 N s 122 5.374658 2 N s
118 -4.321330 2 N s 117 2.610597 2 N s
137 -2.461514 2 N dyy 139 -2.461514 2 N dzz
134 -2.441246 2 N dxx 140 -2.342706 2 N dxx
143 -2.346733 2 N dyy 145 -2.346733 2 N dzz
Vector 133 Occ=0.000000D+00 E= 6.234278D+01
MO Center= -1.9D-01, 1.8D-08, 3.8D-07, r^2= 9.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 22.885650 1 Pr pz 74 -10.475353 1 Pr fxxz
79 -10.476167 1 Pr fyyz 81 -10.475957 1 Pr fzzz
16 8.533300 1 Pr pz 25 3.233820 1 Pr pz
13 3.090064 1 Pr pz 84 -2.654321 1 Pr fxxz
89 -2.652486 1 Pr fyyz 91 -2.652594 1 Pr fzzz
Vector 134 Occ=0.000000D+00 E= 6.234645D+01
MO Center= -1.9D-01, 1.3D-06, -1.8D-07, r^2= 9.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 22.879861 1 Pr py 73 -10.472316 1 Pr fxxy
78 -10.473780 1 Pr fyyy 80 -10.473607 1 Pr fyzz
15 8.535473 1 Pr py 24 3.233717 1 Pr py
12 3.090090 1 Pr py 83 -2.654737 1 Pr fxxy
88 -2.652552 1 Pr fyyy 90 -2.652642 1 Pr fyzz
Vector 135 Occ=0.000000D+00 E= 6.240646D+01
MO Center= -1.9D-01, -6.2D-07, 2.0D-07, r^2= 9.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 22.648182 1 Pr px 72 -10.602571 1 Pr fxxx
75 -10.602308 1 Pr fxyy 77 -10.602774 1 Pr fxzz
14 8.590272 1 Pr px 23 3.745594 1 Pr px
82 -3.122359 1 Pr fxxx 85 -3.115510 1 Pr fxyy
87 -3.115269 1 Pr fxzz 11 3.097975 1 Pr px
Vector 136 Occ=0.000000D+00 E= 8.650905D+01
MO Center= -1.9D-01, -6.9D-07, -3.5D-08, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 35.134057 1 Pr s 4 -28.909578 1 Pr s
3 20.933027 1 Pr s 32 -11.447198 1 Pr dxx
35 -11.432660 1 Pr dyy 37 -11.432562 1 Pr dzz
2 -9.495656 1 Pr s 8 4.325180 1 Pr s
7 4.206396 1 Pr s 44 -2.630171 1 Pr dxx
Vector 137 Occ=0.000000D+00 E= 1.004163D+02
MO Center= -1.9D-01, 2.7D-07, -7.7D-07, r^2= 4.8D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 8.359545 1 Pr s 5 7.667308 1 Pr s
4 -7.062149 1 Pr s 2 -5.035828 1 Pr s
32 -2.245972 1 Pr dxx 35 -2.243782 1 Pr dyy
37 -2.243806 1 Pr dzz 1 1.179142 1 Pr s
6 -1.119692 1 Pr s 8 0.856842 1 Pr s
Vector 138 Occ=0.000000D+00 E= 1.573531D+02
MO Center= -1.9D-01, 1.3D-07, 1.4D-06, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 35.213264 1 Pr pz 16 -25.774599 1 Pr pz
64 -23.418498 1 Pr fxxz 69 -23.418503 1 Pr fyyz
71 -23.418507 1 Pr fzzz 74 -14.925929 1 Pr fxxz
79 -14.925954 1 Pr fyyz 81 -14.925950 1 Pr fzzz
17 -12.476029 1 Pr px 22 -9.284273 1 Pr pz
Vector 139 Occ=0.000000D+00 E= 1.573917D+02
MO Center= -1.9D-01, 1.6D-07, -1.9D-08, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 37.191399 1 Pr py 15 -27.220021 1 Pr py
63 -24.732434 1 Pr fxxy 68 -24.732362 1 Pr fyyy
70 -24.732417 1 Pr fyzz 73 -15.764392 1 Pr fxxy
78 -15.764483 1 Pr fyyy 80 -15.764440 1 Pr fyzz
21 -9.805353 1 Pr py 19 -4.335423 1 Pr pz
Vector 140 Occ=0.000000D+00 E= 1.573998D+02
MO Center= -1.9D-01, -3.4D-07, -1.2D-06, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 35.298296 1 Pr px 14 -25.835223 1 Pr px
62 -23.476372 1 Pr fxxx 65 -23.476367 1 Pr fxyy
67 -23.476332 1 Pr fxzz 72 -14.969151 1 Pr fxxx
75 -14.969260 1 Pr fxyy 77 -14.969288 1 Pr fxzz
19 12.171130 1 Pr pz 20 -9.291909 1 Pr px
Vector 141 Occ=0.000000D+00 E= 2.466810D+02
MO Center= -1.9D-01, -1.4D-07, 2.4D-07, r^2= 3.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 21.412672 1 Pr s 5 21.346161 1 Pr s
4 -19.232900 1 Pr s 2 -11.831817 1 Pr s
32 -6.456811 1 Pr dxx 35 -6.449374 1 Pr dyy
37 -6.449386 1 Pr dzz 6 -2.720155 1 Pr s
8 2.590505 1 Pr s 7 2.385448 1 Pr s
Vector 142 Occ=0.000000D+00 E= 4.774823D+02
MO Center= -1.9D-01, -2.0D-08, 6.2D-08, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 22.932044 1 Pr s 5 17.082415 1 Pr s
2 -16.732109 1 Pr s 4 -15.753970 1 Pr s
32 -4.898099 1 Pr dxx 35 -4.892404 1 Pr dyy
37 -4.892399 1 Pr dzz 6 -3.197093 1 Pr s
8 2.120936 1 Pr s 7 1.804220 1 Pr s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.428166D+01
MO Center= 1.7D+00, 8.2D-08, 2.4D-08, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.559217 2 N s 118 0.458692 2 N s
126 0.035997 2 N s
Vector 2 Occ=1.000000D+00 E=-1.154459D+01
MO Center= -1.9D-01, 9.4D-06, 3.7D-06, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.106020 1 Pr s 4 -1.001314 1 Pr s
3 0.573446 1 Pr s 2 -0.201164 1 Pr s
7 0.163024 1 Pr s 6 0.080995 1 Pr s
8 0.075098 1 Pr s 53 -0.053679 1 Pr dyy
55 -0.053921 1 Pr dzz 50 -0.049965 1 Pr dxx
Vector 3 Occ=1.000000D+00 E=-8.292215D+00
MO Center= -1.9D-01, -3.8D-06, 4.3D-05, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.703204 1 Pr px 11 0.312530 1 Pr px
17 -0.105803 1 Pr px
Vector 4 Occ=1.000000D+00 E=-8.259896D+00
MO Center= -1.9D-01, 6.1D-06, 4.6D-05, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.701763 1 Pr py 12 0.311576 1 Pr py
18 -0.100592 1 Pr py 16 0.059645 1 Pr pz
13 0.026486 1 Pr pz
Vector 5 Occ=1.000000D+00 E=-8.246236D+00
MO Center= -1.9D-01, -2.4D-06, -8.9D-05, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.701471 1 Pr pz 13 0.311432 1 Pr pz
19 -0.100442 1 Pr pz 15 -0.059587 1 Pr py
12 -0.026451 1 Pr py
Vector 6 Occ=1.000000D+00 E=-4.375115D+00
MO Center= -1.9D-01, -1.7D-05, 4.2D-05, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.578607 1 Pr dxx 35 -0.403468 1 Pr dyy
38 0.364688 1 Pr dxx 41 -0.254215 1 Pr dyy
37 -0.173181 1 Pr dzz 44 0.135158 1 Pr dxx
43 -0.109401 1 Pr dzz 47 -0.093216 1 Pr dyy
34 -0.042453 1 Pr dxz 49 -0.039849 1 Pr dzz
Vector 7 Occ=1.000000D+00 E=-4.343508D+00
MO Center= -1.9D-01, 3.3D-05, 7.7D-05, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.994156 1 Pr dxz 40 0.625180 1 Pr dxz
46 0.232548 1 Pr dxz 37 -0.148880 1 Pr dzz
43 -0.093651 1 Pr dzz 35 0.092905 1 Pr dyy
41 0.058370 1 Pr dyy 32 0.056185 1 Pr dxx
33 -0.039207 1 Pr dxy 38 0.035380 1 Pr dxx
Vector 8 Occ=1.000000D+00 E=-4.338119D+00
MO Center= -1.9D-01, -2.5D-05, -1.8D-04, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.977246 1 Pr dxy 39 0.614266 1 Pr dxy
36 0.318547 1 Pr dyz 45 0.228988 1 Pr dxy
42 0.200249 1 Pr dyz 48 0.074688 1 Pr dyz
34 0.043618 1 Pr dxz 40 0.027412 1 Pr dxz
Vector 9 Occ=1.000000D+00 E=-4.323043D+00
MO Center= -1.9D-01, -4.1D-05, 1.0D-04, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.970313 1 Pr dyz 42 0.609618 1 Pr dyz
33 -0.316169 1 Pr dxy 48 0.228618 1 Pr dyz
39 -0.198618 1 Pr dxy 45 -0.074451 1 Pr dxy
35 -0.062882 1 Pr dyy 37 0.056064 1 Pr dzz
34 0.045386 1 Pr dxz 41 -0.039511 1 Pr dyy
Vector 10 Occ=1.000000D+00 E=-4.318989D+00
MO Center= -1.9D-01, 3.5D-05, -5.2D-05, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.544526 1 Pr dzz 35 -0.420772 1 Pr dyy
43 0.342232 1 Pr dzz 41 -0.264137 1 Pr dyy
34 0.254198 1 Pr dxz 40 0.159707 1 Pr dxz
49 0.128324 1 Pr dzz 32 -0.124624 1 Pr dxx
36 -0.112993 1 Pr dyz 47 -0.099427 1 Pr dyy
Vector 11 Occ=1.000000D+00 E=-1.574868D+00
MO Center= -1.9D-01, -1.7D-04, -9.4D-05, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.758977 1 Pr s 4 -0.530010 1 Pr s
8 -0.351323 1 Pr s 3 0.270323 1 Pr s
44 -0.198234 1 Pr dxx 47 -0.190824 1 Pr dyy
49 -0.188993 1 Pr dzz 53 -0.182922 1 Pr dyy
55 -0.180359 1 Pr dzz 50 -0.177362 1 Pr dxx
Vector 12 Occ=1.000000D+00 E=-9.052766D-01
MO Center= 1.3D-01, -1.1D-04, 1.0D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.472385 1 Pr px 20 0.393648 1 Pr px
14 0.376860 1 Pr px 122 0.211774 2 N s
11 0.133213 1 Pr px 26 0.107500 1 Pr px
126 0.098370 2 N s 17 0.087275 1 Pr px
118 -0.074487 2 N s 123 -0.059603 2 N px
Vector 13 Occ=1.000000D+00 E=-8.395444D-01
MO Center= -2.0D-01, -1.4D-04, -1.2D-03, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.542949 1 Pr py 21 0.452310 1 Pr py
15 0.423521 1 Pr py 12 0.149367 1 Pr py
27 0.111014 1 Pr py 18 0.097755 1 Pr py
25 0.045896 1 Pr pz 22 0.038234 1 Pr pz
16 0.035797 1 Pr pz 80 -0.028869 1 Pr fyzz
Vector 14 Occ=1.000000D+00 E=-8.347633D-01
MO Center= -2.0D-01, 1.8D-04, 1.1D-03, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.543929 1 Pr pz 22 0.450708 1 Pr pz
16 0.422245 1 Pr pz 13 0.148964 1 Pr pz
28 0.112558 1 Pr pz 19 0.096367 1 Pr pz
24 -0.045978 1 Pr py 21 -0.038098 1 Pr py
15 -0.035696 1 Pr py 52 -0.030536 1 Pr dxz
Vector 15 Occ=1.000000D+00 E=-5.703277D-01
MO Center= 1.3D+00, -1.4D-04, -7.0D-05, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.524857 2 N s 126 0.439135 2 N s
23 -0.265294 1 Pr px 20 -0.232216 1 Pr px
14 -0.203904 1 Pr px 118 -0.179659 2 N s
50 0.124987 1 Pr dxx 117 -0.116404 2 N s
5 0.108992 1 Pr s 53 -0.101022 1 Pr dyy
Vector 16 Occ=1.000000D+00 E=-2.349324D-01
MO Center= 1.3D+00, -5.8D-04, 1.6D-04, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.432205 1 Pr dxy 124 0.346744 2 N py
128 0.326101 2 N py 57 0.254245 1 Pr dxy
120 0.237345 2 N py 63 0.219815 1 Pr fxxy
73 0.148132 1 Pr fxxy 83 0.146826 1 Pr fxxy
33 -0.128221 1 Pr dxy 93 0.116598 1 Pr fxxy
Vector 17 Occ=1.000000D+00 E=-2.348031D-01
MO Center= 1.3D+00, -1.3D-04, -1.8D-04, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.437051 1 Pr dxz 125 0.346716 2 N pz
129 0.326113 2 N pz 58 0.256170 1 Pr dxz
121 0.237306 2 N pz 64 0.213069 1 Pr fxxz
74 0.143330 1 Pr fxxz 84 0.142583 1 Pr fxxz
34 -0.129389 1 Pr dxz 94 0.114426 1 Pr fxxz
Vector 18 Occ=0.000000D+00 E=-1.254471D-01
MO Center= 1.0D+00, 7.8D-04, -5.1D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.392255 1 Pr dxx 123 -0.310488 2 N px
127 -0.300170 2 N px 53 -0.239331 1 Pr dyy
55 -0.220831 1 Pr dzz 119 -0.216124 2 N px
56 0.214768 1 Pr dxx 65 -0.174582 1 Pr fxyy
67 -0.169895 1 Pr fxzz 26 -0.136387 1 Pr px
Vector 19 Occ=0.000000D+00 E=-8.700472D-02
MO Center= -8.6D-01, 1.7D-04, 3.5D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.587418 1 Pr s 10 0.459275 1 Pr s
26 -0.271789 1 Pr px 8 -0.213103 1 Pr s
50 -0.208829 1 Pr dxx 29 -0.201151 1 Pr px
5 0.199891 1 Pr s 4 -0.138932 1 Pr s
56 -0.116663 1 Pr dxx 44 -0.095593 1 Pr dxx
Vector 20 Occ=0.000000D+00 E=-3.280337D-02
MO Center= -4.3D-01, -8.4D-02, -9.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.717804 1 Pr dyz 60 0.719541 1 Pr dyz
63 -0.552875 1 Pr fxxy 66 -0.421914 1 Pr fxyz
73 -0.368974 1 Pr fxxy 83 -0.318819 1 Pr fxxy
57 0.307872 1 Pr dxy 51 0.291532 1 Pr dxy
76 -0.282244 1 Pr fxyz 65 -0.272188 1 Pr fxyy
Vector 21 Occ=0.000000D+00 E=-3.253642D-02
MO Center= -4.1D-01, 8.8D-02, 4.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.486812 1 Pr fxyy 54 0.409342 1 Pr dyz
60 0.410808 1 Pr dyz 53 -0.388259 1 Pr dyy
59 -0.369247 1 Pr dyy 64 0.349784 1 Pr fxxz
61 0.342419 1 Pr dzz 55 0.320343 1 Pr dzz
75 0.321854 1 Pr fxyy 85 0.267539 1 Pr fxyy
Vector 22 Occ=0.000000D+00 E=-3.122757D-02
MO Center= -5.1D-01, -5.7D-02, 8.8D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -0.534558 1 Pr fxzz 63 0.529860 1 Pr fxxy
65 -0.420459 1 Pr fxyy 9 0.398193 1 Pr s
60 0.379646 1 Pr dyz 54 0.376243 1 Pr dyz
126 0.359232 2 N s 73 0.353803 1 Pr fxxy
77 -0.351520 1 Pr fxzz 62 0.320296 1 Pr fxxx
Vector 23 Occ=0.000000D+00 E=-3.087380D-02
MO Center= -4.9D-01, 5.6D-02, 1.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.626742 1 Pr fxxy 60 0.489947 1 Pr dyz
54 0.484730 1 Pr dyz 73 0.418659 1 Pr fxxy
67 0.415392 1 Pr fxzz 83 0.363271 1 Pr fxxy
57 -0.358573 1 Pr dxy 51 -0.332094 1 Pr dxy
65 0.326944 1 Pr fxyy 9 -0.312239 1 Pr s
Vector 24 Occ=0.000000D+00 E=-2.978875D-02
MO Center= -5.5D-01, -1.7D-03, -1.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.885963 1 Pr fxxz 74 0.592245 1 Pr fxxz
58 -0.534389 1 Pr dxz 84 0.517817 1 Pr fxxz
52 -0.495393 1 Pr dxz 69 -0.392354 1 Pr fyyz
94 0.347012 1 Pr fxxz 31 0.313261 1 Pr pz
79 -0.257234 1 Pr fyyz 61 -0.234309 1 Pr dzz
Vector 25 Occ=0.000000D+00 E=-1.580507D-02
MO Center= -4.1D-01, -7.5D-03, -1.3D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.952534 1 Pr py 63 -0.557505 1 Pr fxxy
73 -0.356725 1 Pr fxxy 24 -0.265435 1 Pr py
83 -0.238732 1 Pr fxxy 57 -0.193994 1 Pr dxy
68 0.186863 1 Pr fyyy 21 -0.185182 1 Pr py
88 0.173093 1 Pr fyyy 98 0.167440 1 Pr fyyy
Vector 26 Occ=0.000000D+00 E=-1.529446D-02
MO Center= -3.9D-01, 8.4D-04, 8.7D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.941365 1 Pr pz 64 -0.600373 1 Pr fxxz
74 -0.386307 1 Pr fxxz 69 0.283010 1 Pr fyyz
84 -0.265193 1 Pr fxxz 25 -0.260897 1 Pr pz
89 0.227744 1 Pr fyyz 99 0.204163 1 Pr fyyz
79 0.202176 1 Pr fyyz 22 -0.181930 1 Pr pz
Vector 27 Occ=0.000000D+00 E=-3.954546D-03
MO Center= -1.2D-01, -2.9D-03, -8.0D-02, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.501531 1 Pr fxyz 76 0.999572 1 Pr fxyz
86 0.849553 1 Pr fxyz 70 -0.809784 1 Pr fyzz
80 -0.539684 1 Pr fyzz 96 0.540187 1 Pr fxyz
90 -0.462049 1 Pr fyzz 100 -0.308428 1 Pr fyzz
60 0.262508 1 Pr dyz 68 0.256916 1 Pr fyyy
Vector 28 Occ=0.000000D+00 E=-2.201094D-03
MO Center= -1.5D-01, 5.2D-03, 7.7D-02, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.900219 1 Pr fyyz 67 -0.710797 1 Pr fxzz
65 0.611694 1 Pr fxyy 79 0.599471 1 Pr fyyz
89 0.511294 1 Pr fyyz 77 -0.472762 1 Pr fxzz
75 0.407771 1 Pr fxyy 87 -0.404095 1 Pr fxzz
85 0.345042 1 Pr fxyy 99 0.339779 1 Pr fyyz
Vector 29 Occ=0.000000D+00 E= 1.339996D-02
MO Center= -9.4D-01, -3.5D-04, -4.2D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.498031 1 Pr s 130 -2.015841 2 N s
29 1.662639 1 Pr px 10 -0.602826 1 Pr s
26 0.553292 1 Pr px 59 -0.473365 1 Pr dyy
61 -0.456206 1 Pr dzz 67 0.303093 1 Pr fxzz
53 -0.243807 1 Pr dyy 55 -0.227597 1 Pr dzz
Vector 30 Occ=0.000000D+00 E= 1.563927D-02
MO Center= -1.6D-01, 8.6D-03, -6.8D-02, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -0.766914 1 Pr fyyz 65 0.751588 1 Pr fxyy
67 -0.693552 1 Pr fxzz 79 -0.509793 1 Pr fyyz
75 0.501248 1 Pr fxyy 77 -0.463240 1 Pr fxzz
85 0.427173 1 Pr fxyy 89 -0.427564 1 Pr fyyz
87 -0.401464 1 Pr fxzz 71 0.315737 1 Pr fzzz
Vector 31 Occ=0.000000D+00 E= 1.699776D-02
MO Center= -1.7D-01, -5.1D-03, 7.1D-02, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.261695 1 Pr fxyz 70 0.972182 1 Pr fyzz
76 0.842305 1 Pr fxyz 86 0.724065 1 Pr fxyz
80 0.651550 1 Pr fyzz 90 0.576539 1 Pr fyzz
96 0.493918 1 Pr fxyz 100 0.420280 1 Pr fyzz
68 -0.261631 1 Pr fyyy 63 -0.186575 1 Pr fxxy
Vector 32 Occ=0.000000D+00 E= 3.173291D-02
MO Center= 4.3D-01, 2.6D-04, 1.0D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 6.941552 1 Pr s 10 -3.134365 1 Pr s
56 -1.389515 1 Pr dxx 59 -1.276284 1 Pr dyy
61 -1.269455 1 Pr dzz 50 -0.641112 1 Pr dxx
29 -0.464103 1 Pr px 53 -0.412755 1 Pr dyy
55 -0.408472 1 Pr dzz 8 -0.395969 1 Pr s
Vector 33 Occ=0.000000D+00 E= 7.109988D-02
MO Center= 2.3D-01, -5.4D-03, -1.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.111996 1 Pr dxy 27 -0.883635 1 Pr py
51 0.869118 1 Pr dxy 30 0.827311 1 Pr py
63 0.525759 1 Pr fxxy 83 0.464658 1 Pr fxxy
93 0.435078 1 Pr fxxy 98 0.398659 1 Pr fyyy
132 -0.381173 2 N py 73 0.373215 1 Pr fxxy
Vector 34 Occ=0.000000D+00 E= 7.123270D-02
MO Center= 2.3D-01, 3.8D-03, 1.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.103582 1 Pr dxz 28 -0.888329 1 Pr pz
52 0.865084 1 Pr dxz 31 0.830140 1 Pr pz
64 0.538963 1 Pr fxxz 84 0.473443 1 Pr fxxz
94 0.442093 1 Pr fxxz 99 0.411761 1 Pr fyyz
133 -0.384754 2 N pz 74 0.382493 1 Pr fxxz
Vector 35 Occ=0.000000D+00 E= 1.007185D-01
MO Center= 9.1D-01, 1.2D-03, -2.3D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.143567 1 Pr s 130 -3.189175 2 N s
131 2.066336 2 N px 26 1.749303 1 Pr px
29 1.280333 1 Pr px 10 -1.124728 1 Pr s
126 -1.008699 2 N s 56 0.852335 1 Pr dxx
61 -0.547300 1 Pr dzz 97 -0.547509 1 Pr fxzz
Vector 36 Occ=0.000000D+00 E= 1.554489D-01
MO Center= 1.9D+00, -4.7D-04, -1.5D-04, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.666235 2 N py 27 -0.840677 1 Pr py
30 -0.671999 1 Pr py 133 0.636806 2 N pz
128 -0.489713 2 N py 93 0.431700 1 Pr fxxy
98 0.358584 1 Pr fyyy 100 0.355167 1 Pr fyzz
28 -0.326561 1 Pr pz 51 -0.322689 1 Pr dxy
Vector 37 Occ=0.000000D+00 E= 1.554518D-01
MO Center= 1.9D+00, 4.5D-04, -1.5D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.664373 2 N pz 28 -0.856458 1 Pr pz
31 -0.666640 1 Pr pz 132 -0.637291 2 N py
129 -0.490027 2 N pz 94 0.438659 1 Pr fxxz
99 0.366491 1 Pr fyyz 101 0.363706 1 Pr fzzz
27 0.322653 1 Pr py 52 -0.321542 1 Pr dxz
Vector 38 Occ=0.000000D+00 E= 1.811731D-01
MO Center= 6.9D-01, -3.9D-04, -1.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 7.521832 1 Pr s 130 -6.245625 2 N s
126 2.322254 2 N s 29 2.286610 1 Pr px
59 -1.410232 1 Pr dyy 61 -1.411780 1 Pr dzz
131 0.757792 2 N px 127 0.705916 2 N px
56 -0.448400 1 Pr dxx 122 -0.441669 2 N s
Vector 39 Occ=0.000000D+00 E= 1.969687D-01
MO Center= 1.3D+00, -5.8D-04, 2.8D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 10.313932 1 Pr s 59 -3.948271 1 Pr dyy
61 -3.953042 1 Pr dzz 130 3.125848 2 N s
56 -2.996918 1 Pr dxx 126 -2.480573 2 N s
10 -2.131638 1 Pr s 131 -2.127421 2 N px
26 -1.283964 1 Pr px 53 -1.037323 1 Pr dyy
Vector 40 Occ=0.000000D+00 E= 2.097782D-01
MO Center= -1.2D-01, 7.8D-04, -1.3D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.280804 1 Pr py 93 -2.738597 1 Pr fxxy
98 -2.652193 1 Pr fyyy 100 -2.657684 1 Pr fyzz
30 -1.214961 1 Pr py 88 -1.176558 1 Pr fyyy
90 -1.178965 1 Pr fyzz 83 -1.107196 1 Pr fxxy
18 -0.752277 1 Pr py 21 0.587016 1 Pr py
Vector 41 Occ=0.000000D+00 E= 2.105160D-01
MO Center= -1.3D-01, 2.9D-04, 2.2D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 6.287823 1 Pr pz 94 -2.740260 1 Pr fxxz
99 -2.655470 1 Pr fyyz 101 -2.660984 1 Pr fzzz
31 -1.216337 1 Pr pz 89 -1.177731 1 Pr fyyz
91 -1.179933 1 Pr fzzz 84 -1.108102 1 Pr fxxz
19 -0.752740 1 Pr pz 22 0.589221 1 Pr pz
Vector 42 Occ=0.000000D+00 E= 2.368923D-01
MO Center= -4.2D-01, 7.3D-05, -5.7D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 16.822803 1 Pr s 26 4.469778 1 Pr px
56 -4.264327 1 Pr dxx 130 -3.639714 2 N s
59 -3.566229 1 Pr dyy 61 -3.567281 1 Pr dzz
10 -2.927510 1 Pr s 131 2.221720 2 N px
92 -1.804515 1 Pr fxxx 95 -1.734655 1 Pr fxyy
Vector 43 Occ=0.000000D+00 E= 3.498026D-01
MO Center= -1.9D-01, -6.6D-04, 3.3D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.899184 1 Pr dyz 113 -1.032872 1 Pr gyyyz
115 -1.027401 1 Pr gyzzz 106 -1.009944 1 Pr gxxyz
48 -0.633777 1 Pr dyz 36 0.304478 1 Pr dyz
42 0.273517 1 Pr dyz 54 -0.260920 1 Pr dyz
61 0.066419 1 Pr dzz 59 -0.060437 1 Pr dyy
Vector 44 Occ=0.000000D+00 E= 3.499576D-01
MO Center= -1.9D-01, 6.5D-04, -4.3D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.986744 1 Pr dyy 61 -0.911557 1 Pr dzz
112 -0.518642 1 Pr gyyyy 116 0.511960 1 Pr gzzzz
107 0.507463 1 Pr gxxzz 105 -0.501747 1 Pr gxxyy
47 -0.318440 1 Pr dyy 49 0.315211 1 Pr dzz
35 0.154147 1 Pr dyy 37 -0.150255 1 Pr dzz
Vector 45 Occ=0.000000D+00 E= 4.019675D-01
MO Center= -1.2D-01, 3.1D-04, 6.6D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.728094 1 Pr dxz 109 -1.063426 1 Pr gxyyz
111 -1.063244 1 Pr gxzzz 133 -0.963186 2 N pz
104 -0.915772 1 Pr gxxxz 28 0.740062 1 Pr pz
46 -0.614559 1 Pr dxz 31 0.467264 1 Pr pz
34 0.287537 1 Pr dxz 52 -0.277167 1 Pr dxz
Vector 46 Occ=0.000000D+00 E= 4.025980D-01
MO Center= -1.2D-01, -4.0D-04, -1.1D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.726073 1 Pr dxy 108 -1.066747 1 Pr gxyyy
110 -1.068681 1 Pr gxyzz 132 -0.961322 2 N py
103 -0.915731 1 Pr gxxxy 27 0.717578 1 Pr py
45 -0.614845 1 Pr dxy 30 0.468936 1 Pr py
33 0.287823 1 Pr dxy 51 -0.276740 1 Pr dxy
Vector 47 Occ=0.000000D+00 E= 4.122859D-01
MO Center= -1.4D-01, -1.5D-03, 4.9D-04, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 11.111641 1 Pr px 130 -8.471454 2 N s
56 4.687813 1 Pr dxx 126 -4.037137 2 N s
9 3.962994 1 Pr s 95 -3.379335 1 Pr fxyy
97 -3.379321 1 Pr fxzz 131 3.069083 2 N px
92 -2.602746 1 Pr fxxx 29 1.807921 1 Pr px
Vector 48 Occ=0.000000D+00 E= 4.433718D-01
MO Center= 6.4D-01, 1.6D-03, 1.0D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 8.995743 1 Pr px 130 -4.501828 2 N s
92 -3.878277 1 Pr fxxx 95 -3.109166 1 Pr fxyy
97 -3.114106 1 Pr fxzz 9 -2.795905 1 Pr s
56 2.619013 1 Pr dxx 61 2.257720 1 Pr dzz
59 2.232014 1 Pr dyy 131 2.045946 2 N px
Vector 49 Occ=0.000000D+00 E= 6.120041D-01
MO Center= -6.7D-02, -1.4D-04, 3.1D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.736596 1 Pr fxyz 66 -1.016311 1 Pr fxyz
86 -0.714349 1 Pr fxyz 76 -0.452449 1 Pr fxyz
100 -0.376127 1 Pr fyzz 144 0.248328 2 N dyz
97 0.182771 1 Pr fxzz 95 -0.180164 1 Pr fxyy
98 0.124647 1 Pr fyyy 106 -0.108540 1 Pr gxxyz
Vector 50 Occ=0.000000D+00 E= 6.127202D-01
MO Center= -6.6D-02, 4.1D-04, -3.4D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.879642 1 Pr fxyy 97 -1.867087 1 Pr fxzz
65 -0.510879 1 Pr fxyy 67 0.511320 1 Pr fxzz
96 0.365492 1 Pr fxyz 87 0.361558 1 Pr fxzz
85 -0.359270 1 Pr fxyy 99 0.329125 1 Pr fyyz
75 -0.227583 1 Pr fxyy 77 0.228175 1 Pr fxzz
Vector 51 Occ=0.000000D+00 E= 6.258804D-01
MO Center= -2.0D-01, 5.4D-04, 1.2D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.435976 1 Pr fyyz 101 -0.786256 1 Pr fzzz
69 -0.641105 1 Pr fyyz 89 -0.454299 1 Pr fyyz
79 -0.282176 1 Pr fyyz 97 0.270127 1 Pr fxzz
95 -0.224337 1 Pr fxyy 71 0.212146 1 Pr fzzz
100 -0.182472 1 Pr fyzz 91 0.156416 1 Pr fzzz
Vector 52 Occ=0.000000D+00 E= 6.265302D-01
MO Center= -2.0D-01, -6.6D-04, -1.4D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.389034 1 Pr fyzz 98 -0.823109 1 Pr fyyy
70 -0.638253 1 Pr fyzz 96 0.571788 1 Pr fxyz
90 -0.462354 1 Pr fyzz 80 -0.282957 1 Pr fyzz
68 0.214480 1 Pr fyyy 99 0.191018 1 Pr fyyz
66 -0.165070 1 Pr fxyz 88 0.149725 1 Pr fyyy
Vector 53 Occ=0.000000D+00 E= 7.024393D-01
MO Center= -5.5D-01, -1.4D-03, 1.4D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 12.171755 1 Pr s 126 5.591378 2 N s
56 -5.061671 1 Pr dxx 59 -3.803048 1 Pr dyy
61 -3.802959 1 Pr dzz 92 -2.652424 1 Pr fxxx
127 -2.131179 2 N px 8 -1.879786 1 Pr s
10 -1.522950 1 Pr s 130 -1.255390 2 N s
Vector 54 Occ=0.000000D+00 E= 7.246013D-01
MO Center= 1.8D+00, -1.0D-02, -1.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.290242 2 N s 130 -4.819747 2 N s
122 -3.337114 2 N s 9 2.050816 1 Pr s
140 -1.929161 2 N dxx 143 -1.684458 2 N dyy
145 -1.685139 2 N dzz 92 1.183998 1 Pr fxxx
29 1.172066 1 Pr px 26 -0.712104 1 Pr px
Vector 55 Occ=0.000000D+00 E= 7.248475D-01
MO Center= -8.4D-02, 1.1D-02, -1.7D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.039011 1 Pr fxxy 57 0.868966 1 Pr dxy
126 0.652605 2 N s 63 -0.622404 1 Pr fxxy
100 -0.438701 1 Pr fyzz 103 -0.410336 1 Pr gxxxy
128 -0.412182 2 N py 98 -0.390557 1 Pr fyyy
24 -0.378185 1 Pr py 130 -0.375574 2 N s
Vector 56 Occ=0.000000D+00 E= 7.251960D-01
MO Center= -7.9D-02, -4.3D-04, 1.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.054176 1 Pr fxxz 58 0.866019 1 Pr dxz
126 0.762436 2 N s 64 -0.621510 1 Pr fxxz
130 -0.448841 2 N s 104 -0.412493 1 Pr gxxxz
129 -0.411546 2 N pz 25 -0.388705 1 Pr pz
101 -0.390166 1 Pr fzzz 99 -0.348993 1 Pr fyyz
Vector 57 Occ=0.000000D+00 E= 7.716678D-01
MO Center= 4.2D-02, 4.9D-04, -7.0D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 9.704513 1 Pr py 98 -6.351949 1 Pr fyyy
100 -6.356747 1 Pr fyzz 93 -6.193891 1 Pr fxxy
24 3.478762 1 Pr py 83 -3.124590 1 Pr fxxy
88 -3.100651 1 Pr fyyy 90 -3.100020 1 Pr fyzz
21 2.502172 1 Pr py 18 -1.828432 1 Pr py
Vector 58 Occ=0.000000D+00 E= 7.729177D-01
MO Center= 4.6D-02, 2.2D-04, -6.8D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 9.688816 1 Pr pz 99 -6.344537 1 Pr fyyz
101 -6.349746 1 Pr fzzz 94 -6.184646 1 Pr fxxz
25 3.486730 1 Pr pz 84 -3.123908 1 Pr fxxz
89 -3.100839 1 Pr fyyz 91 -3.100282 1 Pr fzzz
22 2.499979 1 Pr pz 19 -1.829376 1 Pr pz
Vector 59 Occ=0.000000D+00 E= 8.413982D-01
MO Center= 1.3D+00, 6.7D-04, 8.2D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.420638 2 N s 26 3.156892 1 Pr px
92 -3.154564 1 Pr fxxx 127 -3.165176 2 N px
95 -2.903676 1 Pr fxyy 97 -2.905507 1 Pr fxzz
9 2.673100 1 Pr s 130 -1.511776 2 N s
122 -1.408846 2 N s 102 -1.382202 1 Pr gxxxx
Vector 60 Occ=0.000000D+00 E= 8.509811D-01
MO Center= 1.7D+00, -4.7D-04, 2.5D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.903243 1 Pr py 128 -1.902657 2 N py
98 -1.842968 1 Pr fyyy 100 -1.845579 1 Pr fyzz
132 0.889452 2 N py 93 -0.881950 1 Pr fxxy
124 0.846901 2 N py 83 -0.788201 1 Pr fxxy
88 -0.710584 1 Pr fyyy 90 -0.709553 1 Pr fyzz
Vector 61 Occ=0.000000D+00 E= 8.511649D-01
MO Center= 1.7D+00, -6.7D-05, 4.7D-04, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.950257 1 Pr pz 129 -1.900889 2 N pz
99 -1.873869 1 Pr fyyz 101 -1.876281 1 Pr fzzz
94 -0.912069 1 Pr fxxz 133 0.887641 2 N pz
125 0.846023 2 N pz 84 -0.804560 1 Pr fxxz
89 -0.727186 1 Pr fyyz 91 -0.726342 1 Pr fzzz
Vector 62 Occ=0.000000D+00 E= 9.752860D-01
MO Center= 2.6D-02, -6.4D-05, 4.1D-05, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 20.131896 1 Pr px 95 -9.940904 1 Pr fxyy
97 -9.941648 1 Pr fxzz 130 -7.384123 2 N s
126 -6.897143 2 N s 92 -6.443314 1 Pr fxxx
56 5.169251 1 Pr dxx 127 2.953558 2 N px
82 -2.907482 1 Pr fxxx 85 -2.740136 1 Pr fxyy
Vector 63 Occ=0.000000D+00 E= 1.019914D+00
MO Center= -6.1D-02, -9.2D-05, 1.9D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 6.157607 1 Pr px 92 -5.285925 1 Pr fxxx
95 -3.129769 1 Pr fxyy 97 -3.132232 1 Pr fxzz
23 2.608690 1 Pr px 85 -2.271378 1 Pr fxyy
87 -2.270821 1 Pr fxzz 126 2.120425 2 N s
82 -1.913566 1 Pr fxxx 130 -1.740827 2 N s
Vector 64 Occ=0.000000D+00 E= 1.101806D+00
MO Center= 1.1D+00, -5.4D-05, 7.2D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.478852 1 Pr gxxyz 144 1.535001 2 N dyz
96 -1.399371 1 Pr fxyz 54 -0.356145 1 Pr dyz
60 -0.252922 1 Pr dyz 66 0.242023 1 Pr fxyz
113 -0.112964 1 Pr gyyyz 105 -0.105096 1 Pr gxxyy
107 0.104996 1 Pr gxxzz 115 -0.103153 1 Pr gyzzz
Vector 65 Occ=0.000000D+00 E= 1.101894D+00
MO Center= 1.1D+00, 1.3D-04, -6.4D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.238852 1 Pr gxxyy 107 -1.239275 1 Pr gxxzz
143 0.767963 2 N dyy 145 -0.767164 2 N dzz
95 -0.710199 1 Pr fxyy 97 0.690773 1 Pr fxzz
106 0.210037 1 Pr gxxyz 53 -0.178277 1 Pr dyy
55 0.178272 1 Pr dzz 144 0.130108 2 N dyz
Vector 66 Occ=0.000000D+00 E= 1.335599D+00
MO Center= 7.3D-01, 1.5D-05, -5.0D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.170600 1 Pr gxxxy 93 -1.884391 1 Pr fxxy
141 -1.496788 2 N dxy 51 -1.476996 1 Pr dxy
128 0.668074 2 N py 57 -0.649281 1 Pr dxy
24 0.583323 1 Pr py 27 0.436941 1 Pr py
88 -0.398866 1 Pr fyyy 90 -0.397202 1 Pr fyzz
Vector 67 Occ=0.000000D+00 E= 1.335753D+00
MO Center= 7.3D-01, 3.9D-05, 1.1D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.175619 1 Pr gxxxz 94 -1.882625 1 Pr fxxz
142 -1.497683 2 N dxz 52 -1.487606 1 Pr dxz
129 0.668252 2 N pz 58 -0.651291 1 Pr dxz
25 0.581523 1 Pr pz 28 0.434454 1 Pr pz
89 -0.398197 1 Pr fyyz 91 -0.396841 1 Pr fzzz
Vector 68 Occ=0.000000D+00 E= 1.454404D+00
MO Center= -1.9D-01, -1.3D-04, -6.8D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 -2.964974 1 Pr gyzzz 113 2.935897 1 Pr gyyyz
114 -0.271119 1 Pr gyyzz 110 0.182636 1 Pr gxyzz
108 -0.070678 1 Pr gxyyy 106 -0.058593 1 Pr gxxyz
116 0.054119 1 Pr gzzzz 112 0.050838 1 Pr gyyyy
109 -0.044985 1 Pr gxyyz 8 0.032522 1 Pr s
Vector 69 Occ=0.000000D+00 E= 1.454406D+00
MO Center= -1.9D-01, -1.3D-04, -7.0D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.260540 1 Pr gyyzz 116 -0.825575 1 Pr gzzzz
112 -0.814971 1 Pr gyyyy 8 -0.510866 1 Pr s
55 0.266053 1 Pr dzz 50 0.255147 1 Pr dxx
53 0.246975 1 Pr dyy 7 -0.199155 1 Pr s
109 -0.191334 1 Pr gxyyz 115 -0.190952 1 Pr gyzzz
Vector 70 Occ=0.000000D+00 E= 1.460727D+00
MO Center= -1.7D-01, 4.5D-04, 1.2D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.258129 1 Pr gxyyz 111 -2.070862 1 Pr gxzzz
110 -0.540974 1 Pr gxyzz 108 0.185541 1 Pr gxyyy
114 0.108060 1 Pr gyyzz 112 -0.055744 1 Pr gyyyy
99 0.048771 1 Pr fyyz 115 -0.043887 1 Pr gyzzz
53 0.043241 1 Pr dyy 26 -0.032977 1 Pr px
Vector 71 Occ=0.000000D+00 E= 1.460906D+00
MO Center= -1.7D-01, 1.5D-04, 9.0D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 6.229800 1 Pr gxyzz 108 -2.099253 1 Pr gxyyy
109 0.547538 1 Pr gxyyz 111 -0.179177 1 Pr gxzzz
115 0.138106 1 Pr gyzzz 54 -0.059980 1 Pr dyz
100 0.059057 1 Pr fyzz 114 0.045617 1 Pr gyyzz
113 -0.032948 1 Pr gyyyz
Vector 72 Occ=0.000000D+00 E= 1.566053D+00
MO Center= -1.2D-01, -3.3D-04, 2.1D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 7.941626 1 Pr dyz 113 -6.671741 1 Pr gyyyz
115 -6.678006 1 Pr gyzzz 106 -2.353115 1 Pr gxxyz
48 -1.224712 1 Pr dyz 60 0.883870 1 Pr dyz
36 -0.543781 1 Pr dyz 144 -0.476916 2 N dyz
51 0.338399 1 Pr dxy 96 0.330195 1 Pr fxyz
Vector 73 Occ=0.000000D+00 E= 1.566328D+00
MO Center= -1.2D-01, 4.2D-04, -2.5D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.073806 1 Pr dyy 55 -3.855454 1 Pr dzz
112 -3.428833 1 Pr gyyyy 116 3.233133 1 Pr gzzzz
107 1.363220 1 Pr gxxzz 105 -0.998574 1 Pr gxxyy
47 -0.623046 1 Pr dyy 49 0.599826 1 Pr dzz
54 0.561643 1 Pr dyz 109 -0.494532 1 Pr gxyyz
Vector 74 Occ=0.000000D+00 E= 1.588849D+00
MO Center= 1.0D-01, -1.0D-03, 5.9D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.270369 1 Pr gyyzz 50 3.218831 1 Pr dxx
107 -3.068978 1 Pr gxxzz 105 -2.652022 1 Pr gxxyy
55 -1.854701 1 Pr dzz 116 1.746388 1 Pr gzzzz
53 -1.681976 1 Pr dyy 130 -1.640343 2 N s
112 1.526793 1 Pr gyyyy 92 1.467580 1 Pr fxxx
Vector 75 Occ=0.000000D+00 E= 1.589862D+00
MO Center= -1.6D-01, -7.3D-05, 1.2D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.149850 1 Pr dxz 109 -7.513727 1 Pr gxyyz
111 -7.531778 1 Pr gxzzz 104 -4.532741 1 Pr gxxxz
58 1.421232 1 Pr dxz 46 -1.234719 1 Pr dxz
34 -0.568731 1 Pr dxz 51 -0.477377 1 Pr dxy
94 0.467206 1 Pr fxxz 110 0.443715 1 Pr gxyzz
Vector 76 Occ=0.000000D+00 E= 1.591102D+00
MO Center= -1.6D-01, 9.2D-04, -4.3D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.154623 1 Pr dxy 108 -7.521204 1 Pr gxyyy
110 -7.543739 1 Pr gxyzz 103 -4.533732 1 Pr gxxxy
57 1.420401 1 Pr dxy 45 -1.235953 1 Pr dxy
33 -0.568865 1 Pr dxy 93 0.486679 1 Pr fxxy
52 0.479486 1 Pr dxz 111 -0.443280 1 Pr gxzzz
Vector 77 Occ=0.000000D+00 E= 1.602007D+00
MO Center= 1.8D-01, 2.5D-04, 4.5D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 9.482836 1 Pr gxxyz 54 -5.394743 1 Pr dyz
113 3.253785 1 Pr gyyyz 115 3.213941 1 Pr gyzzz
144 -0.868612 2 N dyz 48 0.836764 1 Pr dyz
96 0.606957 1 Pr fxyz 60 -0.440849 1 Pr dyz
107 0.408077 1 Pr gxxzz 105 -0.385351 1 Pr gxxyy
Vector 78 Occ=0.000000D+00 E= 1.602242D+00
MO Center= 1.7D-01, 1.4D-04, 4.0D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.907904 1 Pr gxxyy 107 -4.563958 1 Pr gxxzz
55 2.807390 1 Pr dzz 53 -2.603396 1 Pr dyy
116 -1.717133 1 Pr gzzzz 112 1.532440 1 Pr gyyyy
106 0.791841 1 Pr gxxyz 54 -0.452089 1 Pr dyz
143 -0.445770 2 N dyy 49 -0.433885 1 Pr dzz
Vector 79 Occ=0.000000D+00 E= 1.785176D+00
MO Center= 7.5D-01, -4.1D-05, 2.1D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.856491 2 N s 127 -4.275071 2 N px
9 4.038960 1 Pr s 92 -3.881058 1 Pr fxxx
105 -2.926933 1 Pr gxxyy 107 -2.925239 1 Pr gxxzz
102 -2.668044 1 Pr gxxxx 56 -2.559779 1 Pr dxx
122 -2.146907 2 N s 143 -1.649127 2 N dyy
Vector 80 Occ=0.000000D+00 E= 1.947173D+00
MO Center= -2.0D-01, -2.3D-05, -1.4D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.399590 1 Pr py 27 9.082829 1 Pr py
83 -7.980355 1 Pr fxxy 88 -8.002268 1 Pr fyyy
90 -7.996406 1 Pr fyzz 93 -7.995342 1 Pr fxxy
98 -7.941160 1 Pr fyyy 100 -7.944059 1 Pr fyzz
18 -4.923351 1 Pr py 21 3.644662 1 Pr py
Vector 81 Occ=0.000000D+00 E= 1.949453D+00
MO Center= -2.0D-01, 5.8D-05, -3.0D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 14.410705 1 Pr pz 28 9.078873 1 Pr pz
84 -7.997632 1 Pr fxxz 89 -8.011366 1 Pr fyyz
91 -8.004943 1 Pr fzzz 94 -7.996036 1 Pr fxxz
99 -7.939007 1 Pr fyyz 101 -7.942166 1 Pr fzzz
19 -4.926214 1 Pr pz 22 3.650447 1 Pr pz
Vector 82 Occ=0.000000D+00 E= 2.044394D+00
MO Center= 7.7D-01, -5.1D-04, -8.4D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 7.622887 1 Pr gxxxy 51 -5.141225 1 Pr dxy
93 2.453756 1 Pr fxxy 108 2.280552 1 Pr gxyyy
110 2.279069 1 Pr gxyzz 141 2.286039 2 N dxy
128 -1.254806 2 N py 45 0.906887 1 Pr dxy
104 0.828683 1 Pr gxxxz 52 -0.558409 1 Pr dxz
Vector 83 Occ=0.000000D+00 E= 2.044823D+00
MO Center= 7.7D-01, 1.8D-04, 8.8D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 7.618930 1 Pr gxxxz 52 -5.131806 1 Pr dxz
94 2.436290 1 Pr fxxz 142 2.287186 2 N dxz
109 2.273941 1 Pr gxyyz 111 2.270559 1 Pr gxzzz
129 -1.256251 2 N pz 46 0.904481 1 Pr dxz
103 -0.828972 1 Pr gxxxy 51 0.558854 1 Pr dxy
Vector 84 Occ=0.000000D+00 E= 2.093706D+00
MO Center= 2.4D-01, 2.1D-04, -1.3D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 10.149962 1 Pr px 23 9.093466 1 Pr px
92 -8.120003 1 Pr fxxx 95 -6.425066 1 Pr fxyy
97 -6.422300 1 Pr fxzz 126 -5.664837 2 N s
85 -5.376953 1 Pr fxyy 87 -5.380536 1 Pr fxzz
82 -5.154853 1 Pr fxxx 102 -3.179293 1 Pr gxxxx
Vector 85 Occ=0.000000D+00 E= 2.146696D+00
MO Center= 1.1D+00, -7.6D-05, 1.4D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 12.305378 1 Pr px 23 9.634883 1 Pr px
95 -8.561847 1 Pr fxyy 97 -8.554862 1 Pr fxzz
82 -6.233929 1 Pr fxxx 92 -6.046278 1 Pr fxxx
130 -5.499812 2 N s 85 -5.148243 1 Pr fxyy
87 -5.160881 1 Pr fxzz 126 3.863744 2 N s
Vector 86 Occ=0.000000D+00 E= 2.196176D+00
MO Center= 6.4D-01, 4.3D-05, 7.5D-05, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -8.573478 2 N s 26 8.341548 1 Pr px
23 7.352470 1 Pr px 95 -5.586116 1 Pr fxyy
97 -5.585043 1 Pr fxzz 102 4.617203 1 Pr gxxxx
82 -4.075537 1 Pr fxxx 85 -3.822141 1 Pr fxyy
87 -3.825922 1 Pr fxzz 56 3.225579 1 Pr dxx
Vector 87 Occ=0.000000D+00 E= 2.246908D+00
MO Center= -1.9D-01, 7.5D-04, 3.9D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.021245 1 Pr fyyz 99 -1.508796 1 Pr fyyz
69 -1.028220 1 Pr fyyz 91 -0.997965 1 Pr fzzz
79 -0.892824 1 Pr fyyz 87 -0.572404 1 Pr fxzz
85 0.567858 1 Pr fxyy 101 0.448522 1 Pr fzzz
71 0.332116 1 Pr fzzz 95 -0.323356 1 Pr fxyy
Vector 88 Occ=0.000000D+00 E= 2.247590D+00
MO Center= -1.9D-01, -7.9D-04, -5.0D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 2.942083 1 Pr fyzz 86 -1.508791 1 Pr fxyz
100 -1.394241 1 Pr fyzz 70 -0.990609 1 Pr fyzz
88 -0.994572 1 Pr fyyy 80 -0.855919 1 Pr fyzz
96 0.784415 1 Pr fxyz 98 0.522458 1 Pr fyyy
66 0.502485 1 Pr fxyz 76 0.430801 1 Pr fxyz
Vector 89 Occ=0.000000D+00 E= 2.266255D+00
MO Center= -1.9D-01, -2.4D-04, 8.8D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.867811 1 Pr fxyz 96 -2.514954 1 Pr fxyz
66 -1.629295 1 Pr fxyz 76 -1.410985 1 Pr fxyz
90 0.869191 1 Pr fyzz 106 -0.426720 1 Pr gxxyz
100 -0.399671 1 Pr fyzz 88 -0.359894 1 Pr fyyy
70 -0.297184 1 Pr fyzz 80 -0.260285 1 Pr fyzz
Vector 90 Occ=0.000000D+00 E= 2.267226D+00
MO Center= -1.9D-01, 1.0D-03, -7.4D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.512413 1 Pr fxyy 87 -2.453297 1 Pr fxzz
97 1.319601 1 Pr fxzz 95 -1.245131 1 Pr fxyy
65 -0.831717 1 Pr fxyy 67 0.830739 1 Pr fxzz
89 -0.753538 1 Pr fyyz 77 0.723236 1 Pr fxzz
75 -0.717202 1 Pr fxyy 99 0.379254 1 Pr fyyz
Vector 91 Occ=0.000000D+00 E= 2.320363D+00
MO Center= -2.5D-01, -6.5D-04, -2.7D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.385226 1 Pr fxxy 93 -2.501342 1 Pr fxxy
103 -1.834846 1 Pr gxxxy 63 -1.037720 1 Pr fxxy
90 -0.933140 1 Pr fyzz 73 -0.896907 1 Pr fxxy
51 0.884937 1 Pr dxy 100 0.822271 1 Pr fyzz
98 0.714041 1 Pr fyyy 88 -0.706733 1 Pr fyyy
Vector 92 Occ=0.000000D+00 E= 2.321193D+00
MO Center= -2.5D-01, 2.0D-04, 2.4D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.360773 1 Pr fxxz 94 -2.519768 1 Pr fxxz
104 -1.824820 1 Pr gxxxz 64 -1.038733 1 Pr fxxz
74 -0.901725 1 Pr fxxz 52 0.880300 1 Pr dxz
91 -0.838339 1 Pr fzzz 101 0.741901 1 Pr fzzz
89 -0.648152 1 Pr fyyz 99 0.650995 1 Pr fyyz
Vector 93 Occ=0.000000D+00 E= 2.512082D+00
MO Center= 4.4D-01, 1.8D-05, 1.6D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.118406 1 Pr px 85 -2.815920 1 Pr fxyy
87 -2.827932 1 Pr fxzz 140 -1.626217 2 N dxx
126 1.377903 2 N s 127 1.261872 2 N px
97 0.947252 1 Pr fxzz 95 0.941284 1 Pr fxyy
26 -0.798234 1 Pr px 107 0.766090 1 Pr gxxzz
Vector 94 Occ=0.000000D+00 E= 2.859394D+00
MO Center= -1.5D-01, -1.4D-05, 2.7D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.935544 1 Pr s 102 -5.460260 1 Pr gxxxx
105 -5.354632 1 Pr gxxyy 107 -5.327931 1 Pr gxxzz
126 5.136062 2 N s 26 -4.089971 1 Pr px
114 -3.863936 1 Pr gyyzz 50 3.367398 1 Pr dxx
44 -3.272466 1 Pr dxx 47 -2.874870 1 Pr dyy
Vector 95 Occ=0.000000D+00 E= 3.899701D+00
MO Center= 1.7D+00, 1.5D-05, 7.6D-06, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.595659 2 N py 120 -1.287840 2 N py
103 -1.149139 1 Pr gxxxy 128 -0.806033 2 N py
51 0.709701 1 Pr dxy 93 -0.378509 1 Pr fxxy
132 0.326324 2 N py 21 -0.318806 1 Pr py
27 0.282516 1 Pr py 125 0.213482 2 N pz
Vector 96 Occ=0.000000D+00 E= 3.899770D+00
MO Center= 1.7D+00, -2.5D-06, 1.3D-05, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.595658 2 N pz 121 -1.287831 2 N pz
104 -1.148929 1 Pr gxxxz 129 -0.806014 2 N pz
52 0.709183 1 Pr dxz 94 -0.377764 1 Pr fxxz
133 0.326332 2 N pz 22 -0.320261 1 Pr pz
28 0.281733 1 Pr pz 124 -0.213482 2 N py
Vector 97 Occ=0.000000D+00 E= 4.165072D+00
MO Center= -1.9D-01, -3.2D-04, -1.5D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 20.447347 1 Pr py 21 18.191454 1 Pr py
83 -16.380710 1 Pr fxxy 88 -16.360654 1 Pr fyyy
90 -16.357099 1 Pr fyzz 18 -10.730562 1 Pr py
98 -6.830150 1 Pr fyyy 100 -6.831302 1 Pr fyzz
27 6.692071 1 Pr py 93 -6.712084 1 Pr fxxy
Vector 98 Occ=0.000000D+00 E= 4.168597D+00
MO Center= -1.9D-01, 2.2D-04, 1.4D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 20.444891 1 Pr pz 22 18.213123 1 Pr pz
84 -16.391846 1 Pr fxxz 89 -16.366431 1 Pr fyyz
91 -16.362386 1 Pr fzzz 19 -10.742139 1 Pr pz
99 -6.827306 1 Pr fyyz 101 -6.828632 1 Pr fzzz
28 6.689285 1 Pr pz 94 -6.707616 1 Pr fxxz
Vector 99 Occ=0.000000D+00 E= 4.304697D+00
MO Center= 1.8D-02, -1.1D-04, -1.9D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 23.405579 1 Pr px 20 18.910201 1 Pr px
82 -18.424138 1 Pr fxxx 85 -18.352274 1 Pr fxyy
87 -18.354234 1 Pr fxzz 26 13.105834 1 Pr px
17 -11.897755 1 Pr px 95 -10.446262 1 Pr fxyy
97 -10.445595 1 Pr fxzz 92 -8.777000 1 Pr fxxx
Vector 100 Occ=0.000000D+00 E= 4.404492D+00
MO Center= -1.9D-01, -3.0D-04, 2.4D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 20.741461 1 Pr dyz 106 -12.703786 1 Pr gxxyz
113 -12.670664 1 Pr gyyyz 115 -12.670424 1 Pr gyzzz
48 -8.403793 1 Pr dyz 42 1.792936 1 Pr dyz
51 0.735060 1 Pr dxy 36 0.705347 1 Pr dyz
55 0.652495 1 Pr dzz 53 -0.596518 1 Pr dyy
Vector 101 Occ=0.000000D+00 E= 4.404753D+00
MO Center= -1.9D-01, 4.8D-04, -2.5D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 10.666643 1 Pr dyy 55 -10.034900 1 Pr dzz
107 6.563559 1 Pr gxxzz 112 -6.504776 1 Pr gyyyy
105 -6.115698 1 Pr gxxyy 116 6.141310 1 Pr gzzzz
47 -4.295868 1 Pr dyy 49 4.091982 1 Pr dzz
54 1.245583 1 Pr dyz 52 1.077432 1 Pr dxz
Vector 102 Occ=0.000000D+00 E= 4.455561D+00
MO Center= -1.6D-01, 1.5D-04, 8.6D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 21.381432 1 Pr dxz 104 -13.515541 1 Pr gxxxz
109 -13.049260 1 Pr gxyyz 111 -13.049280 1 Pr gxzzz
46 -8.543656 1 Pr dxz 40 1.801882 1 Pr dxz
51 -0.954500 1 Pr dxy 34 0.699744 1 Pr dxz
103 0.603373 1 Pr gxxxy 108 0.582532 1 Pr gxyyy
Vector 103 Occ=0.000000D+00 E= 4.457732D+00
MO Center= -1.6D-01, -8.8D-04, -7.7D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.394583 1 Pr dxy 103 -13.522294 1 Pr gxxxy
108 -13.057038 1 Pr gxyyy 110 -13.057172 1 Pr gxyzz
45 -8.550605 1 Pr dxy 39 1.804265 1 Pr dxy
52 0.954561 1 Pr dxz 54 -0.709359 1 Pr dyz
33 0.700063 1 Pr dxy 104 -0.603306 1 Pr gxxxz
Vector 104 Occ=0.000000D+00 E= 4.490747D+00
MO Center= -1.1D-01, 8.7D-04, 3.4D-04, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 13.202237 1 Pr dxx 102 -9.505910 1 Pr gxxxx
114 7.327630 1 Pr gyyzz 55 -6.851147 1 Pr dzz
53 -5.817160 1 Pr dyy 44 -5.313167 1 Pr dxx
105 -4.577882 1 Pr gxxyy 116 3.979533 1 Pr gzzzz
107 -3.945416 1 Pr gxxzz 112 3.348684 1 Pr gyyyy
Vector 105 Occ=0.000000D+00 E= 4.717861D+00
MO Center= 1.3D+00, -2.0D-05, -6.6D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.496774 1 Pr px 123 2.357810 2 N px
102 2.079623 1 Pr gxxxx 26 1.865612 1 Pr px
95 -1.781836 1 Pr fxyy 97 -1.781428 1 Pr fxzz
140 -1.754783 2 N dxx 85 -1.697166 1 Pr fxyy
87 -1.698303 1 Pr fxzz 119 -1.317351 2 N px
Vector 106 Occ=0.000000D+00 E= 4.849115D+00
MO Center= 1.7D+00, 4.0D-06, 1.0D-05, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.955713 2 N dyz 144 -1.003184 2 N dyz
106 0.535287 1 Pr gxxyz 96 0.445263 1 Pr fxyz
86 -0.134037 1 Pr fxyz 113 -0.104858 1 Pr gyyyz
115 -0.104912 1 Pr gyzzz 60 0.091029 1 Pr dyz
137 -0.091123 2 N dyy 139 0.091134 2 N dzz
Vector 107 Occ=0.000000D+00 E= 4.849119D+00
MO Center= 1.7D+00, 6.5D-06, -1.6D-06, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.977855 2 N dyy 139 -0.977858 2 N dzz
143 -0.501604 2 N dyy 145 0.501586 2 N dzz
105 0.267163 1 Pr gxxyy 107 -0.268079 1 Pr gxxzz
95 0.222705 1 Pr fxyy 97 -0.222615 1 Pr fxzz
138 0.182257 2 N dyz 144 -0.093489 2 N dyz
Vector 108 Occ=0.000000D+00 E= 5.063813D+00
MO Center= 1.7D+00, 5.4D-06, 2.2D-06, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 -1.971126 2 N dxy 103 1.904041 1 Pr gxxxy
51 -1.717046 1 Pr dxy 141 1.548140 2 N dxy
93 1.509813 1 Pr fxxy 24 -1.389194 1 Pr py
88 1.038278 1 Pr fyyy 90 1.038085 1 Pr fyzz
108 1.025592 1 Pr gxyyy 110 1.025669 1 Pr gxyzz
Vector 109 Occ=0.000000D+00 E= 5.063838D+00
MO Center= 1.7D+00, -5.6D-06, -6.4D-06, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -1.971157 2 N dxz 104 1.899365 1 Pr gxxxz
52 -1.709595 1 Pr dxz 142 1.548078 2 N dxz
94 1.510189 1 Pr fxxz 25 -1.391327 1 Pr pz
89 1.040237 1 Pr fyyz 91 1.040001 1 Pr fzzz
84 1.020067 1 Pr fxxz 109 1.021085 1 Pr gxyyz
Vector 110 Occ=0.000000D+00 E= 5.307708D+00
MO Center= 1.5D+00, -5.2D-06, 1.1D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.658908 2 N s 20 3.376125 1 Pr px
50 2.730793 1 Pr dxx 102 -2.612378 1 Pr gxxxx
82 -2.458536 1 Pr fxxx 114 2.144188 1 Pr gyyzz
85 -2.043269 1 Pr fxyy 87 -2.043147 1 Pr fxzz
55 -1.952340 1 Pr dzz 53 -1.923490 1 Pr dyy
Vector 111 Occ=0.000000D+00 E= 6.909059D+00
MO Center= -1.9D-01, 1.4D-04, -1.4D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.674957 1 Pr fxyz 80 -2.815426 1 Pr fyzz
86 -2.360767 1 Pr fxyz 66 -2.297550 1 Pr fxyz
90 1.862155 1 Pr fyzz 70 1.772129 1 Pr fyzz
78 1.034604 1 Pr fyyy 96 0.764272 1 Pr fxyz
68 -0.640764 1 Pr fyyy 88 -0.594021 1 Pr fyyy
Vector 112 Occ=0.000000D+00 E= 6.909408D+00
MO Center= -1.9D-01, -1.4D-04, 1.2D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 3.272623 1 Pr fyyz 69 -2.042966 1 Pr fyyz
89 -2.017593 1 Pr fyyz 75 1.486822 1 Pr fxyy
77 -1.446438 1 Pr fxzz 81 -0.981237 1 Pr fzzz
85 -0.948570 1 Pr fxyy 87 0.935733 1 Pr fxzz
65 -0.927759 1 Pr fxyy 67 0.906065 1 Pr fxzz
Vector 113 Occ=0.000000D+00 E= 6.924418D+00
MO Center= -1.9D-01, 4.3D-04, 2.2D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.193635 1 Pr fxyz 86 -2.691282 1 Pr fxyz
66 -2.623978 1 Pr fxyz 73 1.620777 1 Pr fxxy
80 1.394145 1 Pr fyzz 83 -1.071590 1 Pr fxxy
63 -1.001185 1 Pr fxxy 78 -0.999813 1 Pr fyyy
70 -0.876212 1 Pr fyzz 90 -0.874807 1 Pr fyzz
Vector 114 Occ=0.000000D+00 E= 6.925662D+00
MO Center= -1.9D-01, -2.6D-04, -2.0D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.364678 1 Pr fxyy 77 -2.368842 1 Pr fxzz
79 -1.797145 1 Pr fyyz 85 -1.554247 1 Pr fxyy
65 -1.483331 1 Pr fxyy 67 1.478685 1 Pr fxzz
87 1.483239 1 Pr fxzz 74 1.326945 1 Pr fxxz
76 -1.301563 1 Pr fxyz 89 1.214219 1 Pr fyyz
Vector 115 Occ=0.000000D+00 E= 6.945090D+00
MO Center= -1.9D-01, -4.6D-05, -1.2D-03, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.458338 1 Pr fxxy 83 -2.268776 1 Pr fxxy
63 -2.138001 1 Pr fxxy 80 -1.988275 1 Pr fyzz
76 -1.852073 1 Pr fxyz 90 1.309321 1 Pr fyzz
70 1.246098 1 Pr fyzz 86 1.187035 1 Pr fxyz
66 1.160437 1 Pr fxyz 93 0.859435 1 Pr fxxy
Vector 116 Occ=0.000000D+00 E= 6.946102D+00
MO Center= -1.9D-01, -7.5D-05, 1.1D-03, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.603182 1 Pr fxxz 84 -2.251992 1 Pr fxxz
64 -2.215553 1 Pr fxxz 81 -1.150388 1 Pr fzzz
94 0.916626 1 Pr fxxz 91 0.888699 1 Pr fzzz
77 0.847960 1 Pr fxzz 75 -0.824617 1 Pr fxyy
71 0.732406 1 Pr fzzz 87 -0.539592 1 Pr fxzz
Vector 117 Occ=0.000000D+00 E= 7.186407D+00
MO Center= -9.4D-02, 5.1D-06, 8.3D-05, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 3.154358 1 Pr fxzz 85 3.138513 1 Pr fxyy
23 -2.559781 1 Pr px 77 -2.231273 1 Pr fxzz
75 -2.206305 1 Pr fxyy 72 1.790114 1 Pr fxxx
67 1.429843 1 Pr fxzz 65 1.414032 1 Pr fxyy
20 -1.368194 1 Pr px 102 -1.042815 1 Pr gxxxx
Vector 118 Occ=0.000000D+00 E= 7.905904D+00
MO Center= -2.3D-01, -1.3D-04, -1.8D-05, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.557695 1 Pr s 105 -5.150287 1 Pr gxxyy
107 -5.129446 1 Pr gxxzz 44 -4.757448 1 Pr dxx
47 -4.354844 1 Pr dyy 49 -4.335282 1 Pr dzz
114 -4.112948 1 Pr gyyzz 102 -3.557378 1 Pr gxxxx
50 3.089352 1 Pr dxx 20 2.740291 1 Pr px
Vector 119 Occ=0.000000D+00 E= 8.424869D+00
MO Center= -1.9D-01, 1.3D-04, -5.8D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 40.459202 1 Pr py 18 -23.035445 1 Pr py
83 -20.888164 1 Pr fxxy 88 -20.871784 1 Pr fyyy
90 -20.866177 1 Pr fyzz 24 18.388321 1 Pr py
73 -5.166019 1 Pr fxxy 78 -5.181288 1 Pr fyyy
80 -5.189899 1 Pr fyzz 93 -4.951732 1 Pr fxxy
Vector 120 Occ=0.000000D+00 E= 8.430890D+00
MO Center= -1.9D-01, 3.0D-05, -1.9D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 40.451171 1 Pr pz 19 -23.021476 1 Pr pz
84 -20.891868 1 Pr fxxz 89 -20.866042 1 Pr fyyz
91 -20.859535 1 Pr fzzz 25 18.379957 1 Pr pz
79 -5.183699 1 Pr fyyz 81 -5.193636 1 Pr fzzz
74 -5.154734 1 Pr fxxz 94 -4.945194 1 Pr fxxz
Vector 121 Occ=0.000000D+00 E= 8.557001D+00
MO Center= -1.2D-01, -4.7D-05, 2.4D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 42.141247 1 Pr px 17 -24.610880 1 Pr px
82 -22.807057 1 Pr fxxx 85 -22.726543 1 Pr fxyy
87 -22.729117 1 Pr fxzz 23 20.665677 1 Pr px
26 8.675894 1 Pr px 95 -7.232038 1 Pr fxyy
97 -7.231180 1 Pr fxzz 92 -6.660829 1 Pr fxxx
Vector 122 Occ=0.000000D+00 E= 1.113717D+01
MO Center= -1.9D-01, -4.9D-05, -4.3D-04, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 8.806258 1 Pr dyy 55 -8.054181 1 Pr dzz
47 -5.192603 1 Pr dyy 107 5.189897 1 Pr gxxzz
112 -5.127830 1 Pr gyyyy 49 4.803121 1 Pr dzz
116 4.706676 1 Pr gzzzz 105 -4.655451 1 Pr gxxyy
41 3.950750 1 Pr dyy 43 -3.639883 1 Pr dzz
Vector 123 Occ=0.000000D+00 E= 1.113729D+01
MO Center= -1.9D-01, 4.7D-05, 2.9D-04, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 17.048556 1 Pr dyz 48 -10.107221 1 Pr dyz
106 -9.955191 1 Pr gxxyz 113 -9.944212 1 Pr gyyyz
115 -9.944271 1 Pr gyzzz 42 7.675293 1 Pr dyz
36 -3.406872 1 Pr dyz 51 1.945127 1 Pr dxy
103 -1.158112 1 Pr gxxxy 45 -1.138951 1 Pr dxy
Vector 124 Occ=0.000000D+00 E= 1.116224D+01
MO Center= -1.9D-01, 3.2D-05, 3.4D-04, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 17.443034 1 Pr dxz 104 -10.384848 1 Pr gxxxz
46 -10.217145 1 Pr dxz 109 -10.183607 1 Pr gxyyz
111 -10.183599 1 Pr gxzzz 40 7.675947 1 Pr dxz
34 -3.391236 1 Pr dxz 53 -1.534313 1 Pr dyy
55 1.370686 1 Pr dzz 47 0.903174 1 Pr dyy
Vector 125 Occ=0.000000D+00 E= 1.116562D+01
MO Center= -1.9D-01, 1.4D-05, -1.8D-04, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.590287 1 Pr dxy 103 -10.472477 1 Pr gxxxy
45 -10.303873 1 Pr dxy 108 -10.269502 1 Pr gxyyy
110 -10.269479 1 Pr gxyzz 39 7.741752 1 Pr dxy
33 -3.420484 1 Pr dxy 54 -1.883894 1 Pr dyz
48 1.117284 1 Pr dyz 106 1.100062 1 Pr gxxyz
Vector 126 Occ=0.000000D+00 E= 1.124782D+01
MO Center= -1.8D-01, -1.2D-05, -9.9D-06, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 11.100876 1 Pr dxx 102 -7.059668 1 Pr gxxxx
44 -6.523583 1 Pr dxx 114 6.053342 1 Pr gyyzz
55 -5.987597 1 Pr dzz 53 -4.743609 1 Pr dyy
38 4.589977 1 Pr dxx 105 -4.054338 1 Pr gxxyy
116 3.389621 1 Pr gzzzz 107 -3.328070 1 Pr gxxzz
Vector 127 Occ=0.000000D+00 E= 1.272164D+01
MO Center= 1.7D+00, 7.8D-08, 1.4D-07, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.230858 2 N s 126 5.222264 2 N s
137 -3.212223 2 N dyy 139 -3.212223 2 N dzz
134 -3.196105 2 N dxx 143 -2.321985 2 N dyy
145 -2.321987 2 N dzz 140 -2.267936 2 N dxx
118 -1.855173 2 N s 130 -1.198408 2 N s
Vector 128 Occ=0.000000D+00 E= 1.836510D+01
MO Center= -1.9D-01, 3.0D-06, 2.3D-06, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 23.736783 1 Pr py 73 -17.811179 1 Pr fxxy
78 -17.813508 1 Pr fyyy 80 -17.813046 1 Pr fyzz
21 15.819731 1 Pr py 83 -10.873605 1 Pr fxxy
88 -10.868664 1 Pr fyyy 90 -10.868984 1 Pr fyzz
24 10.009044 1 Pr py 15 9.809939 1 Pr py
Vector 129 Occ=0.000000D+00 E= 1.837484D+01
MO Center= -1.9D-01, 2.9D-07, -8.0D-06, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 23.742068 1 Pr pz 74 -17.809784 1 Pr fxxz
79 -17.811488 1 Pr fyyz 81 -17.811029 1 Pr fzzz
22 15.808331 1 Pr pz 84 -10.867410 1 Pr fxxz
89 -10.862940 1 Pr fyyz 91 -10.863260 1 Pr fzzz
25 10.004243 1 Pr pz 16 9.809634 1 Pr pz
Vector 130 Occ=0.000000D+00 E= 1.844898D+01
MO Center= -1.9D-01, -8.3D-07, 6.9D-06, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 22.872306 1 Pr px 72 -18.126209 1 Pr fxxx
75 -18.126624 1 Pr fxyy 77 -18.126736 1 Pr fxzz
20 17.373903 1 Pr px 82 -12.220636 1 Pr fxxx
85 -12.204144 1 Pr fxyy 87 -12.204058 1 Pr fxzz
23 11.467835 1 Pr px 14 9.909719 1 Pr px
Vector 131 Occ=0.000000D+00 E= 2.457753D+01
MO Center= -1.8D-01, 8.9D-08, 3.8D-07, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 31.737517 1 Pr s 4 -21.512104 1 Pr s
32 -12.170625 1 Pr dxx 35 -12.132201 1 Pr dyy
37 -12.131657 1 Pr dzz 3 10.647565 1 Pr s
8 6.072336 1 Pr s 7 4.276100 1 Pr s
2 -4.166841 1 Pr s 44 -4.091020 1 Pr dxx
Vector 132 Occ=0.000000D+00 E= 4.935896D+01
MO Center= 1.7D+00, 1.2D-08, 3.3D-08, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.770730 2 N s 122 5.375446 2 N s
118 -4.321592 2 N s 117 2.610520 2 N s
137 -2.461903 2 N dyy 139 -2.461903 2 N dzz
134 -2.441453 2 N dxx 140 -2.342998 2 N dxx
143 -2.347058 2 N dyy 145 -2.347058 2 N dzz
Vector 133 Occ=0.000000D+00 E= 6.243934D+01
MO Center= -1.9D-01, 5.0D-06, 2.4D-07, r^2= 9.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 22.855847 1 Pr py 73 -10.459606 1 Pr fxxy
78 -10.460400 1 Pr fyyy 80 -10.460442 1 Pr fyzz
15 8.521199 1 Pr py 24 3.227523 1 Pr py
12 3.086849 1 Pr py 83 -2.648470 1 Pr fxxy
88 -2.646641 1 Pr fyyy 90 -2.646621 1 Pr fyzz
Vector 134 Occ=0.000000D+00 E= 6.245033D+01
MO Center= -1.9D-01, -3.1D-07, 8.0D-06, r^2= 9.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 22.852058 1 Pr pz 74 -10.457479 1 Pr fxxz
79 -10.458348 1 Pr fyyz 81 -10.458358 1 Pr fzzz
16 8.519908 1 Pr pz 25 3.226608 1 Pr pz
13 3.086355 1 Pr pz 84 -2.647634 1 Pr fxxz
89 -2.645768 1 Pr fyyz 91 -2.645763 1 Pr fzzz
Vector 135 Occ=0.000000D+00 E= 6.247575D+01
MO Center= -1.9D-01, -3.6D-06, -6.7D-06, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 22.638364 1 Pr px 72 -10.595826 1 Pr fxxx
75 -10.596691 1 Pr fxyy 77 -10.596658 1 Pr fxzz
14 8.580703 1 Pr px 23 3.741187 1 Pr px
82 -3.118271 1 Pr fxxx 11 3.096336 1 Pr px
85 -3.110824 1 Pr fxyy 87 -3.110841 1 Pr fxzz
Vector 136 Occ=0.000000D+00 E= 8.659903D+01
MO Center= -1.9D-01, -8.2D-07, -1.4D-06, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 35.122780 1 Pr s 4 -28.901513 1 Pr s
3 20.928097 1 Pr s 32 -11.443033 1 Pr dxx
35 -11.428656 1 Pr dyy 37 -11.428630 1 Pr dzz
2 -9.493430 1 Pr s 8 4.323259 1 Pr s
7 4.204934 1 Pr s 44 -2.628812 1 Pr dxx
Vector 137 Occ=0.000000D+00 E= 1.004110D+02
MO Center= -1.9D-01, 3.0D-08, 4.3D-07, r^2= 4.8D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 8.361098 1 Pr s 5 7.673825 1 Pr s
4 -7.067295 1 Pr s 2 -5.035622 1 Pr s
32 -2.248185 1 Pr dxx 35 -2.245986 1 Pr dyy
37 -2.245980 1 Pr dzz 1 1.179094 1 Pr s
6 -1.119705 1 Pr s 8 0.857557 1 Pr s
Vector 138 Occ=0.000000D+00 E= 1.574038D+02
MO Center= -1.9D-01, 2.5D-07, 4.1D-07, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 36.490291 1 Pr px 14 -26.709738 1 Pr px
62 -24.270672 1 Pr fxxx 65 -24.270569 1 Pr fxyy
67 -24.270618 1 Pr fxzz 72 -15.474734 1 Pr fxxx
75 -15.474933 1 Pr fxyy 77 -15.474895 1 Pr fxzz
20 -9.605766 1 Pr px 19 7.432373 1 Pr pz
Vector 139 Occ=0.000000D+00 E= 1.574154D+02
MO Center= -1.9D-01, -2.3D-07, 3.4D-08, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 36.921609 1 Pr py 15 -27.023869 1 Pr py
63 -24.553933 1 Pr fxxy 68 -24.554002 1 Pr fyyy
70 -24.553981 1 Pr fyzz 73 -15.650286 1 Pr fxxy
78 -15.650266 1 Pr fyyy 80 -15.650282 1 Pr fyzz
21 -9.734024 1 Pr py 19 -5.711666 1 Pr pz
Vector 140 Occ=0.000000D+00 E= 1.574272D+02
MO Center= -1.9D-01, -3.7D-08, -2.7D-07, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 36.319618 1 Pr pz 16 -26.582973 1 Pr pz
64 -24.153465 1 Pr fxxz 69 -24.153462 1 Pr fyyz
71 -24.153459 1 Pr fzzz 74 -15.395116 1 Pr fxxz
79 -15.395150 1 Pr fyyz 81 -15.395153 1 Pr fzzz
22 -9.575171 1 Pr pz 17 -7.992838 1 Pr px
Vector 141 Occ=0.000000D+00 E= 2.467528D+02
MO Center= -1.9D-01, -3.4D-08, -4.1D-07, r^2= 3.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 21.412996 1 Pr s 5 21.345456 1 Pr s
4 -19.232522 1 Pr s 2 -11.832152 1 Pr s
32 -6.456536 1 Pr dxx 35 -6.449079 1 Pr dyy
37 -6.449067 1 Pr dzz 6 -2.720260 1 Pr s
8 2.590336 1 Pr s 7 2.385339 1 Pr s
Vector 142 Occ=0.000000D+00 E= 4.775311D+02
MO Center= -1.9D-01, 1.5D-09, -3.9D-08, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 22.932304 1 Pr s 5 17.082157 1 Pr s
2 -16.732355 1 Pr s 4 -15.753837 1 Pr s
32 -4.897985 1 Pr dxx 35 -4.892284 1 Pr dyy
37 -4.892284 1 Pr dzz 6 -3.197155 1 Pr s
8 2.120870 1 Pr s 7 1.804177 1 Pr s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 8 7 10 9 6
overlap 1.000 1.000 1.000 1.000 1.000 0.881 0.750 0.604 0.869 0.827
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 18 31 30 17 16
overlap 1.000 1.000 1.000 1.000 0.998 0.959 0.823 0.830 0.909 0.885
alpha 21 22 23 24 25 26 27 28 29 30
beta 19 22 24 23 20 21 25 26 27 28
overlap 0.988 0.689 0.808 0.586 0.628 0.600 0.934 0.920 0.965 0.975
alpha 31 32 33 34 35 36 37 38 39 40
beta 29 32 33 34 35 36 37 38 39 40
overlap 0.961 0.993 0.990 0.990 0.985 0.964 0.965 0.962 0.969 0.998
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 44 43 46 45 47 48 50 49
overlap 0.998 0.988 0.998 0.999 0.998 0.999 0.935 0.930 0.811 0.737
alpha 51 52 53 54 55 56 57 58 59 60
beta 52 51 53 56 55 54 57 58 59 60
overlap 0.745 0.822 0.977 0.959 0.965 0.962 0.999 0.999 0.995 0.999
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 65 64 66 67 68 69 71
overlap 0.999 0.998 0.997 1.000 1.000 0.998 0.998 0.997 0.998 0.999
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 73 72 74 76 75 78 77 79 80
overlap 0.999 0.986 0.986 0.993 0.994 0.995 0.987 0.989 0.998 1.000
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 89 90 87 88
overlap 1.000 0.999 1.000 0.989 0.990 0.997 0.756 0.784 0.814 0.791
alpha 91 92 93 94 95 96 97 98 99 100
beta 92 91 93 94 95 96 97 98 99 101
overlap 0.980 0.976 0.999 1.000 0.998 0.998 1.000 1.000 1.000 0.994
alpha 101 102 103 104 105 106 107 108 109 110
beta 100 103 102 104 105 107 106 108 109 110
overlap 0.996 0.998 0.997 0.998 0.999 1.000 1.000 0.998 0.998 1.000
alpha 111 112 113 114 115 116 117 118 119 120
beta 113 114 112 111 116 115 117 118 119 120
overlap 0.685 0.749 0.885 0.914 0.790 0.753 0.999 1.000 1.000 1.000
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 125 124 126 127 128 129 130
overlap 1.000 0.973 0.981 0.981 0.975 0.997 1.000 1.000 1.000 1.000
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 134 133 135 136 137 140 139 138
overlap 1.000 1.000 0.999 1.000 1.000 1.000 1.000 0.992 0.999 0.991
alpha 141 142
beta 141 142
overlap 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 6.0059 (Exact = 6.0000)
center of mass
--------------
x = -0.03482766 y = -0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 -0.000000000000 0.000000000000
-0.000000000000 165.273839579147 0.000000000000
0.000000000000 0.000000000000 165.273839579147
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -17.000000 38.000000
1 1 0 0 -1.421803 -6.409873 -6.530226 11.518295
1 0 1 0 0.001925 -0.000157 0.002082 -0.000000
1 0 0 1 0.002185 0.001745 0.000440 0.000000
2 2 0 0 -35.161558 -66.134385 -46.616088 77.588915
2 1 1 0 -0.002107 -0.007283 0.005175 0.000000
2 1 0 1 -0.032558 -0.036278 0.003720 -0.000000
2 0 2 0 -28.859144 -19.009858 -9.849287 0.000000
2 0 1 1 0.001021 0.001815 -0.000794 -0.000000
2 0 0 2 -28.877101 -19.036931 -9.840170 0.000000
Line search:
step= 1.00 grad=-2.3D-03 hess= 3.3D-04 energy= -571.712550 mode=downhill
new step= 3.50 predicted energy= -571.714603
--------
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 Pr 59.0000 -0.15452013 -0.00000000 0.00000000
2 N 7.0000 1.67922756 0.00000000 -0.00000000
Atomic Mass
-----------
Pr 140.907400
N 14.003070
Effective nuclear repulsion energy (a.u.) 119.1822653794
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
4.9849183863 -0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=N1Pr1 charge=0 mult=5
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
Pr Def2-TZVP 27 116 10s7p5d4f1g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 38
Alpha electrons : 21
Beta electrons : 17
Charge : 0
Spin multiplicity: 5
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 145
number of shells: 38
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Pr 1.85 123 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
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.69344E-08
Largest S eigenvalue : 6.09302E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
9.69D-08 3.02D-06 6.09D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=N1Pr1 charge=0 mult=5
Time after variat. SCF: 1987.3
Time prior to 1st pass: 1987.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.22 62220668
Stack Space remaining (MW): 62.26 62257948
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -571.7119241076 -6.34D+02 1.30D-03 3.09D-02 1989.0
5.86D-04 1.67D-02
d= 0,ls=0.0,diis 2 -571.7137294914 -1.81D-03 5.89D-04 1.07D-03 1990.5
3.53D-04 8.13D-04
d= 0,ls=0.0,diis 3 -571.7126485891 1.08D-03 4.48D-04 3.82D-03 1992.3
3.32D-04 3.29D-03
d= 0,ls=0.0,diis 4 -571.7140134429 -1.36D-03 1.64D-04 3.82D-04 1994.0
8.54D-05 2.69D-04
d= 0,ls=0.0,diis 5 -571.7141359530 -1.23D-04 7.97D-05 1.34D-05 1995.7
1.44D-05 8.64D-06
d= 0,ls=0.0,diis 6 -571.7141420860 -6.13D-06 1.18D-04 7.19D-07 1997.4
8.89D-06 7.57D-07
d= 0,ls=0.0,diis 7 -571.7141462766 -4.19D-06 1.04D-04 4.50D-07 1999.0
4.18D-06 2.35D-07
d= 0,ls=0.0,diis 8 -571.7141489117 -2.64D-06 9.55D-05 3.35D-07 2000.7
3.25D-06 1.79D-07
d= 0,ls=0.0,diis 9 -571.7141508020 -1.89D-06 1.49D-04 1.96D-07 2002.3
5.02D-06 1.14D-07
d= 0,ls=0.0,diis 10 -571.7141527721 -1.97D-06 1.23D-04 8.81D-08 2004.0
4.09D-06 4.78D-08
d= 0,ls=0.0,diis 11 -571.7141535447 -7.73D-07 3.86D-05 5.92D-08 2005.7
1.25D-06 3.80D-08
d= 0,ls=0.0,diis 12 -571.7141536581 -1.13D-07 2.03D-05 5.21D-08 2007.3
7.04D-07 3.59D-08
d= 0,ls=0.0,diis 13 -571.7141537106 -5.25D-08 3.93D-05 5.00D-08 2009.0
1.17D-06 3.42D-08
d= 0,ls=0.0,diis 14 -571.7141538088 -9.82D-08 3.70D-05 4.90D-08 2010.7
9.29D-07 3.34D-08
d= 0,ls=0.0,diis 15 -571.7141538902 -8.14D-08 7.25D-05 4.57D-08 2012.5
1.67D-06 3.12D-08
d= 0,ls=0.0,diis 16 -571.7141540078 -1.18D-07 6.14D-05 4.42D-08 2014.2
1.38D-06 3.11D-08
d= 0,ls=0.0,diis 17 -571.7141540747 -6.69D-08 4.41D-05 4.27D-08 2015.9
9.48D-07 3.07D-08
d= 0,ls=0.0,diis 18 -571.7141541039 -2.92D-08 2.50D-05 4.21D-08 2017.6
5.01D-07 3.06D-08
d= 0,ls=0.0,diis 19 -571.7141541139 -9.99D-09 1.77D-05 4.18D-08 2019.3
3.20D-07 3.05D-08
d= 0,ls=0.0,diis 20 -571.7141541184 -4.53D-09 6.15D-06 4.17D-08 2021.0
1.06D-07 3.04D-08
Total DFT energy = -571.714154118427
One electron energy = -1089.432424047084
Coulomb energy = 494.365347510126
Exchange-Corr. energy = -39.268267865547
Nuclear repulsion energy = 62.621190284078
Numeric. integr. density = 38.000005084103
Total iterative time = 33.7s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.429790D+01
MO Center= 1.7D+00, 7.0D-08, 8.5D-09, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.558776 2 N s 118 0.458113 2 N s
126 0.039158 2 N s 122 0.026492 2 N s
Vector 2 Occ=1.000000D+00 E=-1.161100D+01
MO Center= -1.5D-01, 4.4D-06, 3.0D-06, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.107401 1 Pr s 4 -1.001687 1 Pr s
3 0.572723 1 Pr s 2 -0.200665 1 Pr s
7 0.162929 1 Pr s 6 0.081817 1 Pr s
8 0.073924 1 Pr s 55 -0.053448 1 Pr dzz
53 -0.053101 1 Pr dyy 50 -0.048823 1 Pr dxx
Vector 3 Occ=1.000000D+00 E=-8.347084D+00
MO Center= -1.6D-01, -1.2D-05, 1.9D-05, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.703423 1 Pr px 11 0.312584 1 Pr px
17 -0.102874 1 Pr px
Vector 4 Occ=1.000000D+00 E=-8.332094D+00
MO Center= -1.5D-01, 1.3D-06, -2.3D-05, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.701074 1 Pr py 12 0.311268 1 Pr py
18 -0.098570 1 Pr py 16 0.063081 1 Pr pz
13 0.028000 1 Pr pz
Vector 5 Occ=1.000000D+00 E=-8.325745D+00
MO Center= -1.5D-01, 8.7D-06, 3.7D-06, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.701136 1 Pr pz 13 0.311190 1 Pr pz
19 -0.098201 1 Pr pz 15 -0.062989 1 Pr py
12 -0.027964 1 Pr py
Vector 6 Occ=1.000000D+00 E=-4.431664D+00
MO Center= -1.5D-01, 8.7D-07, 6.0D-05, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.014255 1 Pr dxy 39 0.635101 1 Pr dxy
45 0.236981 1 Pr dxy 36 -0.168548 1 Pr dyz
42 -0.105113 1 Pr dyz 34 0.071658 1 Pr dxz
40 0.044888 1 Pr dxz 48 -0.039913 1 Pr dyz
Vector 7 Occ=1.000000D+00 E=-4.420685D+00
MO Center= -1.5D-01, -3.2D-05, -1.9D-04, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.933836 1 Pr dxz 40 0.585819 1 Pr dxz
37 0.242627 1 Pr dzz 46 0.218037 1 Pr dxz
35 -0.161122 1 Pr dyy 43 0.151888 1 Pr dzz
41 -0.100419 1 Pr dyy 32 -0.082275 1 Pr dxx
33 -0.066947 1 Pr dxy 49 0.057212 1 Pr dzz
Vector 8 Occ=1.000000D+00 E=-4.412995D+00
MO Center= -1.5D-01, -4.4D-05, 5.6D-05, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.506907 1 Pr dzz 32 -0.442833 1 Pr dxx
34 -0.359535 1 Pr dxz 43 0.318384 1 Pr dzz
38 -0.277840 1 Pr dxx 40 -0.226014 1 Pr dxz
36 -0.128754 1 Pr dyz 49 0.118478 1 Pr dzz
44 -0.102114 1 Pr dxx 46 -0.083601 1 Pr dxz
Vector 9 Occ=1.000000D+00 E=-4.409941D+00
MO Center= -1.5D-01, 5.7D-05, -2.3D-05, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.006636 1 Pr dyz 42 0.631102 1 Pr dyz
48 0.236221 1 Pr dyz 33 0.169907 1 Pr dxy
39 0.106986 1 Pr dxy 34 -0.081380 1 Pr dxz
37 0.060436 1 Pr dzz 40 -0.051179 1 Pr dxz
32 -0.046364 1 Pr dxx 45 0.039274 1 Pr dxy
Vector 10 Occ=1.000000D+00 E=-4.407895D+00
MO Center= -1.5D-01, 7.3D-06, 9.1D-05, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.567900 1 Pr dyy 32 -0.386921 1 Pr dxx
41 0.357221 1 Pr dyy 38 -0.243512 1 Pr dxx
34 0.219867 1 Pr dxz 37 -0.182575 1 Pr dzz
40 0.138498 1 Pr dxz 47 0.132132 1 Pr dyy
43 -0.113797 1 Pr dzz 44 -0.088740 1 Pr dxx
Vector 11 Occ=1.000000D+00 E=-1.613695D+00
MO Center= -1.4D-01, -8.3D-05, -5.5D-05, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.759226 1 Pr s 4 -0.530108 1 Pr s
8 -0.347767 1 Pr s 3 0.269725 1 Pr s
47 -0.194413 1 Pr dyy 44 -0.193096 1 Pr dxx
49 -0.193476 1 Pr dzz 50 -0.187985 1 Pr dxx
53 -0.170855 1 Pr dyy 55 -0.169453 1 Pr dzz
Vector 12 Occ=1.000000D+00 E=-9.614208D-01
MO Center= 2.3D-01, -6.4D-05, -1.5D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.420415 1 Pr px 14 0.361673 1 Pr px
20 0.345421 1 Pr px 122 0.245993 2 N s
11 0.128214 1 Pr px 126 0.119135 2 N s
17 0.103122 1 Pr px 26 0.099207 1 Pr px
118 -0.086399 2 N s 123 -0.083028 2 N px
Vector 13 Occ=1.000000D+00 E=-8.691078D-01
MO Center= -1.6D-01, 1.4D-04, 4.9D-04, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.538449 1 Pr py 21 0.458705 1 Pr py
15 0.427969 1 Pr py 12 0.150863 1 Pr py
27 0.114779 1 Pr py 18 0.102163 1 Pr py
25 0.048398 1 Pr pz 22 0.041236 1 Pr pz
16 0.038479 1 Pr pz 80 -0.027533 1 Pr fyzz
Vector 14 Occ=1.000000D+00 E=-8.666327D-01
MO Center= -1.6D-01, -1.6D-04, -5.4D-04, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.538930 1 Pr pz 22 0.457948 1 Pr pz
16 0.427504 1 Pr pz 13 0.150692 1 Pr pz
28 0.115412 1 Pr pz 19 0.101623 1 Pr pz
24 -0.048449 1 Pr py 21 -0.041162 1 Pr py
15 -0.038420 1 Pr py 81 -0.026718 1 Pr fzzz
Vector 15 Occ=1.000000D+00 E=-6.119908D-01
MO Center= 1.2D+00, 9.0D-05, 4.9D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.529672 2 N s 126 0.432592 2 N s
23 -0.292920 1 Pr px 20 -0.247092 1 Pr px
14 -0.218559 1 Pr px 118 -0.178027 2 N s
50 0.128831 1 Pr dxx 117 -0.115170 2 N s
5 0.108764 1 Pr s 53 -0.100588 1 Pr dyy
Vector 16 Occ=1.000000D+00 E=-2.845331D-01
MO Center= 1.1D+00, 4.8D-04, -6.5D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.393407 1 Pr dxx 123 -0.374984 2 N px
65 -0.318127 1 Pr fxyy 127 -0.297308 2 N px
119 -0.256698 2 N px 55 -0.235391 1 Pr dzz
53 -0.228729 1 Pr dyy 75 -0.198693 1 Pr fxyy
85 -0.192019 1 Pr fxyy 62 0.158835 1 Pr fxxx
Vector 17 Occ=1.000000D+00 E=-2.680261D-01
MO Center= 9.5D-01, -1.4D-02, -4.5D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.691142 1 Pr fxyz 70 0.452170 1 Pr fyzz
76 0.443756 1 Pr fxyz 63 -0.403189 1 Pr fxxy
51 -0.377100 1 Pr dxy 86 0.347249 1 Pr fxyz
124 -0.308629 2 N py 80 0.289907 1 Pr fyzz
128 -0.270095 2 N py 73 -0.264106 1 Pr fxxy
Vector 18 Occ=1.000000D+00 E=-2.663141D-01
MO Center= 1.0D+00, 1.3D-02, 5.0D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.394087 1 Pr dxz 64 0.364010 1 Pr fxxz
65 -0.339848 1 Pr fxyy 125 0.319951 2 N pz
67 0.318257 1 Pr fxzz 129 0.280500 2 N pz
74 0.238954 1 Pr fxxz 84 0.220845 1 Pr fxxz
75 -0.218977 1 Pr fxyy 121 0.217411 2 N pz
Vector 19 Occ=1.000000D+00 E=-2.492033D-01
MO Center= 7.2D-02, -4.3D-02, -4.8D-02, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.787713 1 Pr fxyy 67 -0.708979 1 Pr fxzz
69 -0.567069 1 Pr fyyz 75 0.509482 1 Pr fxyy
66 -0.490996 1 Pr fxyz 77 -0.456850 1 Pr fxzz
85 0.395797 1 Pr fxyy 79 -0.366373 1 Pr fyyz
87 -0.365946 1 Pr fxzz 70 -0.358283 1 Pr fyzz
Vector 20 Occ=1.000000D+00 E=-2.481207D-01
MO Center= 1.4D-01, 4.5D-02, 4.2D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.317307 1 Pr fxyz 76 0.850156 1 Pr fxyz
70 0.736274 1 Pr fyzz 86 0.670659 1 Pr fxyz
80 0.473624 1 Pr fyzz 90 0.366301 1 Pr fyzz
96 0.310600 1 Pr fxyz 65 0.302330 1 Pr fxyy
51 0.272779 1 Pr dxy 67 -0.269381 1 Pr fxzz
Vector 21 Occ=1.000000D+00 E=-1.414919D-01
MO Center= -8.3D-01, -1.1D-03, -2.2D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.797865 1 Pr s 26 -0.331202 1 Pr px
10 0.301763 1 Pr s 8 -0.217823 1 Pr s
50 -0.218001 1 Pr dxx 5 0.209977 1 Pr s
29 -0.201009 1 Pr px 4 -0.147804 1 Pr s
56 -0.127010 1 Pr dxx 97 0.117377 1 Pr fxzz
Vector 22 Occ=0.000000D+00 E=-7.551186D-02
MO Center= -4.1D-01, -2.3D-03, -1.4D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.694609 1 Pr fxyy 67 0.696917 1 Pr fxzz
62 -0.464289 1 Pr fxxx 75 0.455211 1 Pr fxyy
77 0.456851 1 Pr fxzz 126 -0.429802 2 N s
56 0.370313 1 Pr dxx 85 0.353008 1 Pr fxyy
87 0.354276 1 Pr fxzz 72 -0.307769 1 Pr fxxx
Vector 23 Occ=0.000000D+00 E=-6.268945D-02
MO Center= -4.1D-01, -2.0D-03, 3.8D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.104770 1 Pr fxxz 74 0.731723 1 Pr fxxz
84 0.605821 1 Pr fxxz 69 -0.538343 1 Pr fyyz
52 -0.466267 1 Pr dxz 58 -0.463283 1 Pr dxz
79 -0.357787 1 Pr fyyz 94 0.352201 1 Pr fxxz
89 -0.306032 1 Pr fyyz 65 0.226071 1 Pr fxyy
Vector 24 Occ=0.000000D+00 E=-5.851088D-02
MO Center= -4.4D-01, -9.0D-04, -2.7D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.071617 1 Pr fxxy 73 0.712148 1 Pr fxxy
83 0.590229 1 Pr fxxy 57 -0.493841 1 Pr dxy
51 -0.488111 1 Pr dxy 68 -0.384303 1 Pr fyyy
93 0.345589 1 Pr fxxy 78 -0.254370 1 Pr fyyy
88 -0.222660 1 Pr fyyy 66 0.217445 1 Pr fxyz
Vector 25 Occ=0.000000D+00 E=-4.923483D-02
MO Center= -2.1D-01, 1.3D-02, 8.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.046523 1 Pr dyz 60 1.035775 1 Pr dyz
36 -0.277623 1 Pr dyz 70 0.194413 1 Pr fyzz
106 -0.193173 1 Pr gxxyz 113 -0.179535 1 Pr gyyyz
115 -0.178685 1 Pr gyzzz 96 -0.158234 1 Pr fxyz
48 0.154937 1 Pr dyz 66 -0.138089 1 Pr fxyz
Vector 26 Occ=0.000000D+00 E=-4.903666D-02
MO Center= -1.9D-01, -8.3D-03, -7.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -0.529190 1 Pr dzz 53 0.522327 1 Pr dyy
61 -0.522645 1 Pr dzz 59 0.518360 1 Pr dyy
54 0.167361 1 Pr dyz 69 -0.167434 1 Pr fyyz
60 0.165708 1 Pr dyz 37 0.140833 1 Pr dzz
35 -0.138134 1 Pr dyy 79 -0.111008 1 Pr fyyz
Vector 27 Occ=0.000000D+00 E=-3.597360D-02
MO Center= -5.0D-01, 4.1D-03, 7.6D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.939624 1 Pr py 63 -0.366321 1 Pr fxxy
57 -0.310231 1 Pr dxy 24 -0.245043 1 Pr py
73 -0.239525 1 Pr fxxy 51 -0.217043 1 Pr dxy
83 -0.184376 1 Pr fxxy 21 -0.160862 1 Pr py
68 0.159542 1 Pr fyyy 93 -0.143401 1 Pr fxxy
Vector 28 Occ=0.000000D+00 E=-3.591358D-02
MO Center= -5.3D-01, -6.5D-03, 4.2D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.950432 1 Pr pz 58 -0.338842 1 Pr dxz
64 -0.310993 1 Pr fxxz 25 -0.248004 1 Pr pz
52 -0.242085 1 Pr dxz 69 0.223928 1 Pr fyyz
74 -0.201729 1 Pr fxxz 22 -0.162672 1 Pr pz
79 0.155061 1 Pr fyyz 84 -0.152197 1 Pr fxxz
Vector 29 Occ=0.000000D+00 E=-2.309011D-02
MO Center= -1.1D-01, 4.0D-03, -8.9D-02, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.387698 1 Pr fxyz 76 0.929035 1 Pr fxyz
70 -0.913149 1 Pr fyzz 86 0.778145 1 Pr fxyz
80 -0.612881 1 Pr fyzz 90 -0.520498 1 Pr fyzz
96 0.484963 1 Pr fxyz 100 -0.343185 1 Pr fyzz
68 0.237792 1 Pr fyyy 63 0.197246 1 Pr fxxy
Vector 30 Occ=0.000000D+00 E=-2.115480D-02
MO Center= -1.7D-01, -2.5D-03, 5.9D-02, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.906390 1 Pr fyyz 67 -0.658378 1 Pr fxzz
79 0.604869 1 Pr fyyz 65 0.520135 1 Pr fxyy
89 0.505901 1 Pr fyyz 77 -0.441739 1 Pr fxzz
9 0.406273 1 Pr s 87 -0.379777 1 Pr fxzz
71 -0.365347 1 Pr fzzz 75 0.347405 1 Pr fxyy
Vector 31 Occ=0.000000D+00 E=-7.983312D-03
MO Center= -1.1D+00, 3.4D-04, 4.7D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.976589 1 Pr s 130 -1.804933 2 N s
29 1.526792 1 Pr px 26 0.591401 1 Pr px
10 -0.556935 1 Pr s 126 0.344098 2 N s
56 -0.318555 1 Pr dxx 59 -0.301449 1 Pr dyy
67 0.289649 1 Pr fxzz 61 -0.287720 1 Pr dzz
Vector 32 Occ=0.000000D+00 E= 2.472111D-02
MO Center= 3.4D-01, -7.2D-04, 1.8D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 6.876804 1 Pr s 10 -3.123440 1 Pr s
56 -1.226342 1 Pr dxx 59 -1.232040 1 Pr dyy
61 -1.231725 1 Pr dzz 50 -0.584254 1 Pr dxx
53 -0.397949 1 Pr dyy 55 -0.396892 1 Pr dzz
8 -0.369659 1 Pr s 29 -0.325714 1 Pr px
Vector 33 Occ=0.000000D+00 E= 6.166596D-02
MO Center= 2.2D-01, 6.5D-03, 1.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.152901 1 Pr dxy 51 0.906555 1 Pr dxy
30 0.871978 1 Pr py 27 -0.832243 1 Pr py
63 0.469072 1 Pr fxxy 132 -0.437859 2 N py
83 0.416899 1 Pr fxxy 100 0.394036 1 Pr fyzz
98 0.379845 1 Pr fyyy 93 0.360212 1 Pr fxxy
Vector 34 Occ=0.000000D+00 E= 6.236747D-02
MO Center= 2.2D-01, -5.7D-03, -1.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.165220 1 Pr dxz 52 0.907158 1 Pr dxz
31 0.870641 1 Pr pz 28 -0.841636 1 Pr pz
64 0.459928 1 Pr fxxz 133 -0.434603 2 N pz
84 0.412709 1 Pr fxxz 99 0.388956 1 Pr fyyz
101 0.389330 1 Pr fzzz 94 0.359244 1 Pr fxxz
Vector 35 Occ=0.000000D+00 E= 9.027434D-02
MO Center= 8.0D-01, 5.2D-04, 2.5D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.248726 1 Pr s 130 -3.861961 2 N s
131 2.150283 2 N px 26 2.041303 1 Pr px
29 1.495988 1 Pr px 126 -1.074380 2 N s
56 1.067136 1 Pr dxx 10 -1.020032 1 Pr s
97 -0.604012 1 Pr fxzz 95 -0.593694 1 Pr fxyy
Vector 36 Occ=0.000000D+00 E= 1.505975D-01
MO Center= 1.9D+00, 5.2D-04, 2.2D-05, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.782022 2 N py 27 -0.862640 1 Pr py
30 -0.727025 1 Pr py 128 -0.512356 2 N py
93 0.461556 1 Pr fxxy 100 0.381981 1 Pr fyzz
98 0.376888 1 Pr fyyy 51 -0.347688 1 Pr dxy
57 -0.274019 1 Pr dxy 83 0.222322 1 Pr fxxy
Vector 37 Occ=0.000000D+00 E= 1.507367D-01
MO Center= 1.9D+00, 2.5D-06, 1.7D-04, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.784593 2 N pz 28 -0.850185 1 Pr pz
31 -0.731874 1 Pr pz 129 -0.511322 2 N pz
94 0.455580 1 Pr fxxz 101 0.373445 1 Pr fzzz
99 0.371482 1 Pr fyyz 52 -0.348884 1 Pr dxz
58 -0.281091 1 Pr dxz 84 0.219106 1 Pr fxxz
Vector 38 Occ=0.000000D+00 E= 1.653803D-01
MO Center= 8.4D-01, -1.3D-04, 3.4D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 7.538973 1 Pr s 130 -5.847168 2 N s
29 2.284695 1 Pr px 126 1.730382 2 N s
59 -1.540323 1 Pr dyy 61 -1.539608 1 Pr dzz
127 0.804304 2 N px 56 -0.435115 1 Pr dxx
53 -0.397987 1 Pr dyy 55 -0.398215 1 Pr dzz
Vector 39 Occ=0.000000D+00 E= 1.900270D-01
MO Center= 1.3D+00, -1.5D-03, -4.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.894210 1 Pr s 130 3.850625 2 N s
59 -3.684484 1 Pr dyy 61 -3.684710 1 Pr dzz
126 -3.005596 2 N s 56 -2.621223 1 Pr dxx
131 -2.264296 2 N px 10 -1.992580 1 Pr s
26 -1.043705 1 Pr px 53 -0.952421 1 Pr dyy
Vector 40 Occ=0.000000D+00 E= 1.971269D-01
MO Center= -6.0D-02, 1.6D-03, 1.3D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.244623 1 Pr py 93 -2.735643 1 Pr fxxy
98 -2.621769 1 Pr fyyy 100 -2.618398 1 Pr fyzz
30 -1.219126 1 Pr py 88 -1.160541 1 Pr fyyy
90 -1.157021 1 Pr fyzz 83 -1.087955 1 Pr fxxy
18 -0.742905 1 Pr py 28 0.607928 1 Pr pz
Vector 41 Occ=0.000000D+00 E= 1.976230D-01
MO Center= -5.5D-02, -6.4D-04, 2.4D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 6.252360 1 Pr pz 94 -2.740835 1 Pr fxxz
99 -2.625055 1 Pr fyyz 101 -2.624905 1 Pr fzzz
31 -1.215718 1 Pr pz 89 -1.162399 1 Pr fyyz
91 -1.160955 1 Pr fzzz 84 -1.090288 1 Pr fxxz
19 -0.743443 1 Pr pz 27 -0.608374 1 Pr py
Vector 42 Occ=0.000000D+00 E= 2.211581D-01
MO Center= -5.2D-01, -2.4D-05, -9.9D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 17.504916 1 Pr s 26 4.346225 1 Pr px
56 -4.364076 1 Pr dxx 130 -3.978126 2 N s
59 -3.671501 1 Pr dyy 61 -3.671197 1 Pr dzz
10 -3.048262 1 Pr s 131 2.198741 2 N px
126 1.772845 2 N s 92 -1.700966 1 Pr fxxx
Vector 43 Occ=0.000000D+00 E= 3.307270D-01
MO Center= -1.6D-01, 1.6D-04, 2.5D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.952953 1 Pr dyy 61 -0.953473 1 Pr dzz
112 -0.509158 1 Pr gyyyy 116 0.508328 1 Pr gzzzz
105 -0.503209 1 Pr gxxyy 107 0.500415 1 Pr gxxzz
47 -0.320820 1 Pr dyy 49 0.321064 1 Pr dzz
35 0.154449 1 Pr dyy 37 -0.154357 1 Pr dzz
Vector 44 Occ=0.000000D+00 E= 3.307897D-01
MO Center= -1.6D-01, 2.1D-04, -2.9D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.906263 1 Pr dyz 113 -1.017869 1 Pr gyyyz
115 -1.019063 1 Pr gyzzz 106 -0.999449 1 Pr gxxyz
48 -0.641923 1 Pr dyz 36 0.308784 1 Pr dyz
42 0.272968 1 Pr dyz 54 -0.265342 1 Pr dyz
96 -0.056631 1 Pr fxyz
Vector 45 Occ=0.000000D+00 E= 3.892461D-01
MO Center= -5.3D-02, 4.4D-04, 6.9D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.789720 1 Pr dxy 132 -1.057537 2 N py
108 -1.034745 1 Pr gxyyy 110 -1.027855 1 Pr gxyzz
103 -0.855864 1 Pr gxxxy 27 0.836841 1 Pr py
45 -0.610659 1 Pr dxy 30 0.508430 1 Pr py
51 -0.299415 1 Pr dxy 33 0.289505 1 Pr dxy
Vector 46 Occ=0.000000D+00 E= 3.904786D-01
MO Center= -5.5D-02, -2.2D-04, 2.6D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.785942 1 Pr dxz 133 -1.054523 2 N pz
109 -1.037112 1 Pr gxyyz 111 -1.035910 1 Pr gxzzz
104 -0.862556 1 Pr gxxxz 28 0.828425 1 Pr pz
46 -0.611595 1 Pr dxz 31 0.507761 1 Pr pz
52 -0.297668 1 Pr dxz 34 0.289680 1 Pr dxz
Vector 47 Occ=0.000000D+00 E= 3.993854D-01
MO Center= -7.2D-02, 3.4D-04, 3.0D-04, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 11.320263 1 Pr px 130 -9.146146 2 N s
56 4.879598 1 Pr dxx 126 -4.190353 2 N s
9 3.846977 1 Pr s 95 -3.385669 1 Pr fxyy
97 -3.394444 1 Pr fxzz 131 3.248249 2 N px
92 -2.591884 1 Pr fxxx 29 1.866967 1 Pr px
Vector 48 Occ=0.000000D+00 E= 4.392324D-01
MO Center= 6.5D-01, -7.8D-04, -2.2D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.277369 1 Pr px 130 -4.913974 2 N s
92 -4.044026 1 Pr fxxx 97 -3.141463 1 Pr fxzz
95 -3.108383 1 Pr fxyy 9 -2.869303 1 Pr s
56 2.767210 1 Pr dxx 59 2.459644 1 Pr dyy
61 2.460087 1 Pr dzz 131 2.305140 2 N px
Vector 49 Occ=0.000000D+00 E= 5.841664D-01
MO Center= -5.5D-02, -7.9D-04, 6.9D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.768150 1 Pr fxyy 97 -1.684977 1 Pr fxzz
99 -1.013167 1 Pr fyyz 67 0.417228 1 Pr fxzz
65 -0.410338 1 Pr fxyy 101 0.366813 1 Pr fzzz
87 0.274814 1 Pr fxzz 85 -0.249007 1 Pr fxyy
69 0.227346 1 Pr fyyz 77 0.170456 1 Pr fxzz
Vector 50 Occ=0.000000D+00 E= 5.853929D-01
MO Center= -6.4D-02, 2.0D-04, -8.2D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.300251 1 Pr fxyz 100 1.253930 1 Pr fyzz
66 -0.797591 1 Pr fxyz 86 -0.508262 1 Pr fxyz
98 -0.379888 1 Pr fyyy 76 -0.323566 1 Pr fxyz
70 -0.271439 1 Pr fyzz 144 0.203428 2 N dyz
90 -0.165574 1 Pr fyzz 106 -0.115762 1 Pr gxxyz
Vector 51 Occ=0.000000D+00 E= 6.088600D-01
MO Center= -1.3D-01, 8.7D-04, 2.0D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.110514 1 Pr fyzz 96 -1.875951 1 Pr fxyz
98 -0.711288 1 Pr fyyy 70 -0.537244 1 Pr fyzz
66 0.518957 1 Pr fxyz 90 -0.377190 1 Pr fyzz
86 0.369518 1 Pr fxyz 76 0.236383 1 Pr fxyz
80 -0.231558 1 Pr fyzz 68 0.179711 1 Pr fyyy
Vector 52 Occ=0.000000D+00 E= 6.101896D-01
MO Center= -1.4D-01, -7.1D-04, -1.2D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.229152 1 Pr fyyz 95 0.828385 1 Pr fxyy
97 -0.749248 1 Pr fxzz 101 -0.726863 1 Pr fzzz
69 -0.567495 1 Pr fyyz 89 -0.394752 1 Pr fyyz
79 -0.244523 1 Pr fyyz 96 0.235309 1 Pr fxyz
67 0.221486 1 Pr fxzz 65 -0.217142 1 Pr fxyy
Vector 53 Occ=0.000000D+00 E= 6.765347D-01
MO Center= -2.3D-01, -7.0D-04, -1.1D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 11.583698 1 Pr s 56 -5.335019 1 Pr dxx
126 3.962971 2 N s 59 -3.751289 1 Pr dyy
61 -3.750901 1 Pr dzz 92 -2.819435 1 Pr fxxx
127 -2.676720 2 N px 8 -1.836687 1 Pr s
10 -1.691131 1 Pr s 53 -1.309415 1 Pr dyy
Vector 54 Occ=0.000000D+00 E= 7.044761D-01
MO Center= 1.7D+00, 1.9D-04, -4.4D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.254983 2 N s 9 5.474781 1 Pr s
130 -5.371380 2 N s 122 -3.479380 2 N s
140 -1.928813 2 N dxx 143 -1.763406 2 N dyy
145 -1.763041 2 N dzz 29 1.168772 1 Pr px
59 -1.156548 1 Pr dyy 61 -1.156538 1 Pr dzz
Vector 55 Occ=0.000000D+00 E= 7.211530D-01
MO Center= -7.1D-02, 3.6D-03, -2.0D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.271288 1 Pr fxxz 58 0.923680 1 Pr dxz
93 0.850186 1 Pr fxxy 129 -0.594621 2 N pz
64 -0.587590 1 Pr fxxz 25 -0.513713 1 Pr pz
89 0.390371 1 Pr fyyz 91 0.383484 1 Pr fzzz
104 -0.333104 1 Pr gxxxz 28 -0.328811 1 Pr pz
Vector 56 Occ=0.000000D+00 E= 7.214662D-01
MO Center= -7.2D-02, -2.5D-03, 5.7D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.277767 1 Pr fxxy 57 0.922691 1 Pr dxy
94 -0.850662 1 Pr fxxz 128 -0.594093 2 N py
63 -0.587870 1 Pr fxxy 24 -0.516785 1 Pr py
88 0.393034 1 Pr fyyy 90 0.375140 1 Pr fyzz
27 -0.339709 1 Pr py 103 -0.331619 1 Pr gxxxy
Vector 57 Occ=0.000000D+00 E= 7.558057D-01
MO Center= 1.3D-01, 3.0D-04, 6.0D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 9.623077 1 Pr py 98 -6.302452 1 Pr fyyy
100 -6.300378 1 Pr fyzz 93 -5.988016 1 Pr fxxy
24 3.370065 1 Pr py 83 -3.086085 1 Pr fxxy
88 -3.041464 1 Pr fyyy 90 -3.043256 1 Pr fyzz
21 2.461359 1 Pr py 18 -1.791059 1 Pr py
Vector 58 Occ=0.000000D+00 E= 7.565892D-01
MO Center= 1.4D-01, -1.2D-04, -1.0D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 9.613492 1 Pr pz 99 -6.296428 1 Pr fyyz
101 -6.297929 1 Pr fzzz 94 -5.988575 1 Pr fxxz
25 3.374298 1 Pr pz 84 -3.085735 1 Pr fxxz
89 -3.041589 1 Pr fyyz 91 -3.041932 1 Pr fzzz
22 2.460374 1 Pr pz 19 -1.791618 1 Pr pz
Vector 59 Occ=0.000000D+00 E= 8.148811D-01
MO Center= 1.2D+00, -2.7D-04, -5.5D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.226674 2 N s 127 -3.190463 2 N px
95 -2.379742 1 Pr fxyy 97 -2.385098 1 Pr fxzz
92 -2.208341 1 Pr fxxx 9 2.037536 1 Pr s
122 -1.668797 2 N s 26 1.660232 1 Pr px
102 -1.256524 1 Pr gxxxx 130 -1.209010 2 N s
Vector 60 Occ=0.000000D+00 E= 8.319615D-01
MO Center= 1.6D+00, 1.9D-05, -3.7D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.237618 1 Pr py 98 -2.023110 1 Pr fyyy
100 -2.021152 1 Pr fyzz 128 -1.916170 2 N py
93 -1.191735 1 Pr fxxy 132 0.894016 2 N py
83 -0.862707 1 Pr fxxy 124 0.830058 2 N py
88 -0.821291 1 Pr fyyy 90 -0.822743 1 Pr fyzz
Vector 61 Occ=0.000000D+00 E= 8.321113D-01
MO Center= 1.6D+00, 5.3D-05, 7.2D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 3.267680 1 Pr pz 99 -2.043062 1 Pr fyyz
101 -2.042601 1 Pr fzzz 129 -1.914597 2 N pz
94 -1.212317 1 Pr fxxz 133 0.892794 2 N pz
84 -0.873052 1 Pr fxxz 89 -0.831427 1 Pr fyyz
91 -0.832036 1 Pr fzzz 125 0.829398 2 N pz
Vector 62 Occ=0.000000D+00 E= 9.722587D-01
MO Center= 1.2D-01, -9.9D-05, -1.4D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 21.895322 1 Pr px 95 -10.546593 1 Pr fxyy
97 -10.555606 1 Pr fxzz 130 -8.615432 2 N s
92 -7.478464 1 Pr fxxx 126 -7.011281 2 N s
56 5.424663 1 Pr dxx 82 -3.151485 1 Pr fxxx
85 -3.082485 1 Pr fxyy 87 -3.074660 1 Pr fxzz
Vector 63 Occ=0.000000D+00 E= 1.024537D+00
MO Center= -2.1D-01, 5.8D-06, 4.4D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 4.939860 1 Pr fxxx 26 -4.277166 1 Pr px
126 -2.960391 2 N s 23 -2.531503 1 Pr px
95 2.326024 1 Pr fxyy 97 2.323298 1 Pr fxzz
85 2.066582 1 Pr fxyy 87 2.072104 1 Pr fxzz
82 1.689949 1 Pr fxxx 20 -1.191230 1 Pr px
Vector 64 Occ=0.000000D+00 E= 1.097074D+00
MO Center= 1.1D+00, -2.3D-04, 1.9D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -1.283422 1 Pr gxxzz 105 1.273979 1 Pr gxxyy
143 0.759363 2 N dyy 145 -0.761216 2 N dzz
97 0.741908 1 Pr fxzz 95 -0.715636 1 Pr fxyy
106 0.196098 1 Pr gxxyz 53 -0.190220 1 Pr dyy
55 0.190767 1 Pr dzz 59 -0.126006 1 Pr dyy
Vector 65 Occ=0.000000D+00 E= 1.097296D+00
MO Center= 1.1D+00, 1.9D-04, -1.8D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.557309 1 Pr gxxyz 144 1.520785 2 N dyz
96 -1.463112 1 Pr fxyz 54 -0.382812 1 Pr dyz
60 -0.252609 1 Pr dyz 66 0.221313 1 Pr fxyz
115 -0.119121 1 Pr gyzzz 113 -0.112720 1 Pr gyyyz
105 -0.098300 1 Pr gxxyy 107 0.097886 1 Pr gxxzz
Vector 66 Occ=0.000000D+00 E= 1.339698D+00
MO Center= 7.5D-01, 5.1D-05, 9.3D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.045599 1 Pr fxxy 103 -2.031241 1 Pr gxxxy
141 1.597455 2 N dxy 51 1.533526 1 Pr dxy
128 -0.822189 2 N py 57 0.694581 1 Pr dxy
24 -0.562370 1 Pr py 27 -0.412032 1 Pr py
88 0.406659 1 Pr fyyy 90 0.408596 1 Pr fyzz
Vector 67 Occ=0.000000D+00 E= 1.340246D+00
MO Center= 7.5D-01, -3.8D-05, -9.3D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.045788 1 Pr fxxz 104 -2.016144 1 Pr gxxxz
142 1.597820 2 N dxz 52 1.515811 1 Pr dxz
129 -0.822920 2 N pz 58 0.690313 1 Pr dxz
25 -0.560848 1 Pr pz 28 -0.411562 1 Pr pz
89 0.406146 1 Pr fyyz 91 0.406686 1 Pr fzzz
Vector 68 Occ=0.000000D+00 E= 1.442214D+00
MO Center= -1.5D-01, 2.8D-04, 2.5D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.954573 1 Pr gyyyz 115 -2.949420 1 Pr gyzzz
114 -0.248579 1 Pr gyyzz 93 0.057494 1 Pr fxxy
110 -0.052446 1 Pr gxyzz 109 0.050483 1 Pr gxyyz
112 0.047105 1 Pr gyyyy 116 0.046877 1 Pr gzzzz
141 0.046025 2 N dxy 51 0.035917 1 Pr dxy
Vector 69 Occ=0.000000D+00 E= 1.442254D+00
MO Center= -1.5D-01, 2.0D-04, -5.7D-06, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.268192 1 Pr gyyzz 116 -0.826834 1 Pr gzzzz
112 -0.807703 1 Pr gyyyy 8 -0.509945 1 Pr s
55 0.263875 1 Pr dzz 50 0.260375 1 Pr dxx
53 0.242388 1 Pr dyy 7 -0.198832 1 Pr s
115 -0.175518 1 Pr gyzzz 107 -0.172903 1 Pr gxxzz
Vector 70 Occ=0.000000D+00 E= 1.448508D+00
MO Center= -1.4D-01, 2.5D-04, 1.5D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 6.263893 1 Pr gxyzz 108 -2.069953 1 Pr gxyyy
109 0.515644 1 Pr gxyyz 54 0.190626 1 Pr dyz
115 -0.187693 1 Pr gyzzz 111 -0.170601 1 Pr gxzzz
113 -0.143795 1 Pr gyyyz 106 -0.075951 1 Pr gxxyz
100 0.047107 1 Pr fyzz 48 -0.032134 1 Pr dyz
Vector 71 Occ=0.000000D+00 E= 1.449167D+00
MO Center= -1.4D-01, -7.3D-04, -2.0D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.254850 1 Pr gxyyz 111 -2.078926 1 Pr gxzzz
110 -0.517540 1 Pr gxyzz 108 0.167982 1 Pr gxyyy
53 -0.101731 1 Pr dyy 55 0.092376 1 Pr dzz
112 0.088631 1 Pr gyyyy 116 -0.081321 1 Pr gzzzz
115 0.054310 1 Pr gyzzz 99 0.047887 1 Pr fyyz
Vector 72 Occ=0.000000D+00 E= 1.547078D+00
MO Center= -1.4D-01, -1.9D-04, 1.2D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.415801 1 Pr dyy 55 -4.375283 1 Pr dzz
112 -3.594288 1 Pr gyyyy 116 3.554323 1 Pr gzzzz
107 2.131814 1 Pr gxxzz 105 -2.054990 1 Pr gxxyy
47 -0.672318 1 Pr dyy 49 0.669558 1 Pr dzz
54 0.595188 1 Pr dyz 59 0.484965 1 Pr dyy
Vector 73 Occ=0.000000D+00 E= 1.547506D+00
MO Center= -1.4D-01, 3.3D-04, -1.4D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.813324 1 Pr dyz 113 -7.160797 1 Pr gyyyz
115 -7.156810 1 Pr gyzzz 106 -4.241740 1 Pr gxxyz
48 -1.345198 1 Pr dyz 60 0.962982 1 Pr dyz
36 -0.611494 1 Pr dyz 108 0.349644 1 Pr gxyyy
51 -0.318321 1 Pr dxy 55 0.300339 1 Pr dzz
Vector 74 Occ=0.000000D+00 E= 1.573513D+00
MO Center= -1.2D-01, 5.2D-04, 2.0D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.064324 1 Pr dxy 108 -7.482983 1 Pr gxyyy
110 -7.478664 1 Pr gxyzz 103 -4.452780 1 Pr gxxxy
57 1.449770 1 Pr dxy 45 -1.209703 1 Pr dxy
52 0.782158 1 Pr dxz 109 -0.725632 1 Pr gxyyz
111 -0.725740 1 Pr gxzzz 33 -0.569993 1 Pr dxy
Vector 75 Occ=0.000000D+00 E= 1.575141D+00
MO Center= -1.2D-01, -4.7D-04, -2.0D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.070293 1 Pr dxz 109 -7.474980 1 Pr gxyyz
111 -7.487796 1 Pr gxzzz 104 -4.447887 1 Pr gxxxz
58 1.451109 1 Pr dxz 46 -1.211426 1 Pr dxz
51 -0.782607 1 Pr dxy 108 0.725386 1 Pr gxyyy
110 0.726899 1 Pr gxyzz 34 -0.569551 1 Pr dxz
Vector 76 Occ=0.000000D+00 E= 1.583875D+00
MO Center= 1.6D-01, -7.0D-05, -1.2D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.325353 1 Pr dxx 114 3.209274 1 Pr gyyzz
105 -2.981948 1 Pr gxxyy 107 -2.863042 1 Pr gxxzz
55 -1.794413 1 Pr dzz 53 -1.661216 1 Pr dyy
116 1.660132 1 Pr gzzzz 92 1.616425 1 Pr fxxx
130 -1.615001 2 N s 112 1.561582 1 Pr gyyyy
Vector 77 Occ=0.000000D+00 E= 1.611861D+00
MO Center= 2.9D-01, -2.0D-04, 3.2D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -4.446892 1 Pr gxxzz 105 4.410317 1 Pr gxxyy
53 -1.819422 1 Pr dyy 55 1.799539 1 Pr dzz
112 0.900719 1 Pr gyyyy 116 -0.879514 1 Pr gzzzz
145 0.527547 2 N dzz 143 -0.518826 2 N dyy
106 0.472062 1 Pr gxxyz 97 -0.392414 1 Pr fxzz
Vector 78 Occ=0.000000D+00 E= 1.612107D+00
MO Center= 3.0D-01, 2.5D-04, -3.0D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 8.831301 1 Pr gxxyz 54 -3.561501 1 Pr dyz
115 1.745527 1 Pr gyzzz 113 1.723078 1 Pr gyyyz
144 -1.048202 2 N dyz 96 0.777731 1 Pr fxyz
48 0.553125 1 Pr dyz 36 0.239111 1 Pr dyz
105 -0.235352 1 Pr gxxyy 107 0.233979 1 Pr gxxzz
Vector 79 Occ=0.000000D+00 E= 1.758288D+00
MO Center= 7.9D-01, -4.8D-05, 1.3D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.535747 2 N s 127 -5.037243 2 N px
9 4.683635 1 Pr s 92 -3.477687 1 Pr fxxx
102 -3.409240 1 Pr gxxxx 56 -3.238244 1 Pr dxx
107 -3.042059 1 Pr gxxzz 105 -3.025770 1 Pr gxxyy
122 -2.215973 2 N s 53 -2.009473 1 Pr dyy
Vector 80 Occ=0.000000D+00 E= 1.930055D+00
MO Center= -1.7D-01, 1.3D-05, -3.4D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.322266 1 Pr py 27 9.097852 1 Pr py
93 -8.098109 1 Pr fxxy 83 -7.944811 1 Pr fxxy
88 -7.955070 1 Pr fyyy 90 -7.953110 1 Pr fyzz
98 -7.931407 1 Pr fyyy 100 -7.932389 1 Pr fyzz
18 -4.908157 1 Pr py 21 3.627940 1 Pr py
Vector 81 Occ=0.000000D+00 E= 1.931334D+00
MO Center= -1.7D-01, 5.1D-06, -1.5D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 14.326805 1 Pr pz 28 9.094592 1 Pr pz
94 -8.102665 1 Pr fxxz 84 -7.943692 1 Pr fxxz
89 -7.959374 1 Pr fyyz 91 -7.958935 1 Pr fzzz
99 -7.929195 1 Pr fyyz 101 -7.929365 1 Pr fzzz
19 -4.909318 1 Pr pz 22 3.630615 1 Pr pz
Vector 82 Occ=0.000000D+00 E= 2.059634D+00
MO Center= 7.8D-01, 3.1D-03, 2.1D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 8.126362 1 Pr gxxxy 51 -5.137135 1 Pr dxy
93 2.685294 1 Pr fxxy 141 2.543461 2 N dxy
108 2.295729 1 Pr gxyyy 110 2.289931 1 Pr gxyzz
128 -1.517798 2 N py 45 0.932183 1 Pr dxy
24 0.924565 1 Pr py 104 0.739179 1 Pr gxxxz
Vector 83 Occ=0.000000D+00 E= 2.060513D+00
MO Center= 7.8D-01, -7.0D-04, 2.0D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 8.137689 1 Pr gxxxz 52 -5.159536 1 Pr dxz
94 2.675198 1 Pr fxxz 142 2.541103 2 N dxz
109 2.313414 1 Pr gxyyz 111 2.310818 1 Pr gxzzz
129 -1.516406 2 N pz 25 0.935487 1 Pr pz
46 0.936184 1 Pr dxz 103 -0.740753 1 Pr gxxxy
Vector 84 Occ=0.000000D+00 E= 2.063133D+00
MO Center= 1.2D+00, -2.2D-03, -3.5D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.169549 2 N s 102 3.557724 1 Pr gxxxx
92 3.451355 1 Pr fxxx 140 -2.845929 2 N dxx
143 -2.795991 2 N dyy 145 -2.796974 2 N dzz
122 -2.722995 2 N s 50 -2.526841 1 Pr dxx
130 -2.125143 2 N s 114 -1.911163 1 Pr gyyzz
Vector 85 Occ=0.000000D+00 E= 2.123040D+00
MO Center= 1.9D-01, -2.0D-05, -4.6D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 18.225127 1 Pr px 23 14.606711 1 Pr px
95 -12.041441 1 Pr fxyy 97 -12.021149 1 Pr fxzz
92 -10.141514 1 Pr fxxx 82 -8.795778 1 Pr fxxx
85 -8.043151 1 Pr fxyy 87 -8.079805 1 Pr fxzz
130 -5.955543 2 N s 17 -5.108778 1 Pr px
Vector 86 Occ=0.000000D+00 E= 2.198913D+00
MO Center= -1.6D-01, 4.6D-03, 3.8D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.882444 1 Pr fxyz 90 2.543048 1 Pr fyzz
96 -1.533083 1 Pr fxyz 100 -1.284755 1 Pr fyzz
66 -0.940321 1 Pr fxyz 70 -0.845816 1 Pr fyzz
76 -0.770162 1 Pr fxyz 88 -0.763629 1 Pr fyyy
80 -0.704875 1 Pr fyzz 85 -0.420115 1 Pr fxyy
Vector 87 Occ=0.000000D+00 E= 2.200842D+00
MO Center= -1.6D-01, -5.0D-03, -4.9D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.210307 1 Pr fyyz 85 -1.674145 1 Pr fxyy
87 1.670601 1 Pr fxzz 99 -1.064400 1 Pr fyyz
95 0.898407 1 Pr fxyy 97 -0.878987 1 Pr fxzz
86 -0.809222 1 Pr fxyz 91 -0.799034 1 Pr fzzz
69 -0.737960 1 Pr fyyz 79 -0.617458 1 Pr fyyz
Vector 88 Occ=0.000000D+00 E= 2.223061D+00
MO Center= 6.0D-01, -3.3D-04, -1.1D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.048202 2 N s 26 -5.390879 1 Pr px
23 -5.023660 1 Pr px 102 -4.206935 1 Pr gxxxx
97 3.749037 1 Pr fxzz 95 3.666975 1 Pr fxyy
9 3.141658 1 Pr s 114 3.045093 1 Pr gyyzz
82 2.690359 1 Pr fxxx 85 2.660734 1 Pr fxyy
Vector 89 Occ=0.000000D+00 E= 2.241836D+00
MO Center= -1.6D-01, 1.1D-05, 1.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.177501 1 Pr fyyz 85 1.871130 1 Pr fxyy
87 -1.839656 1 Pr fxzz 99 -1.093959 1 Pr fyyz
95 -1.029231 1 Pr fxyy 97 0.911892 1 Pr fxzz
69 -0.736687 1 Pr fyyz 79 -0.639019 1 Pr fyyz
91 -0.630269 1 Pr fzzz 65 -0.618094 1 Pr fxyy
Vector 90 Occ=0.000000D+00 E= 2.243309D+00
MO Center= -1.6D-01, 5.1D-04, -1.0D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.079535 1 Pr fxyz 96 -2.132898 1 Pr fxyz
90 -1.765402 1 Pr fyzz 66 -1.355881 1 Pr fxyz
76 -1.159220 1 Pr fxyz 100 0.823250 1 Pr fyzz
88 0.685086 1 Pr fyyy 70 0.598713 1 Pr fyzz
80 0.521819 1 Pr fyzz 106 -0.407095 1 Pr gxxyz
Vector 91 Occ=0.000000D+00 E= 2.292927D+00
MO Center= -2.1D-01, 8.0D-04, -4.3D-03, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.404583 1 Pr fxxz 94 -2.273206 1 Pr fxxz
104 -1.362687 1 Pr gxxxz 64 -1.042994 1 Pr fxxz
74 -0.879564 1 Pr fxxz 101 0.774325 1 Pr fzzz
91 -0.738938 1 Pr fzzz 99 0.739034 1 Pr fyyz
89 -0.665570 1 Pr fyyz 52 0.589783 1 Pr dxz
Vector 92 Occ=0.000000D+00 E= 2.294135D+00
MO Center= -2.1D-01, -3.6D-04, 5.4D-03, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.383317 1 Pr fxxy 93 -2.277676 1 Pr fxxy
103 -1.346170 1 Pr gxxxy 63 -1.041460 1 Pr fxxy
73 -0.882904 1 Pr fxxy 98 0.756819 1 Pr fyyy
88 -0.748956 1 Pr fyyy 100 0.731351 1 Pr fyzz
90 -0.695618 1 Pr fyzz 86 0.646988 1 Pr fxyz
Vector 93 Occ=0.000000D+00 E= 2.470692D+00
MO Center= 4.5D-01, -9.2D-05, -4.2D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.445346 1 Pr px 87 -2.887727 1 Pr fxzz
85 -2.808601 1 Pr fxyy 140 -1.594234 2 N dxx
127 1.531015 2 N px 97 0.765331 1 Pr fxzz
92 -0.745902 1 Pr fxxx 50 0.727901 1 Pr dxx
95 0.726597 1 Pr fxyy 126 0.629195 2 N s
Vector 94 Occ=0.000000D+00 E= 2.847837D+00
MO Center= -1.3D-01, -2.5D-05, -1.4D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.764928 1 Pr s 102 -5.712830 1 Pr gxxxx
126 5.567448 2 N s 105 -5.422564 1 Pr gxxyy
107 -5.414074 1 Pr gxxzz 26 -5.022820 1 Pr px
114 -3.857164 1 Pr gyyzz 50 3.396993 1 Pr dxx
44 -3.338240 1 Pr dxx 47 -2.854928 1 Pr dyy
Vector 95 Occ=0.000000D+00 E= 3.909482D+00
MO Center= 1.6D+00, -1.9D-05, -2.2D-05, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 1.626922 1 Pr gxxxy 124 -1.611201 2 N py
120 1.279298 2 N py 51 -1.057733 1 Pr dxy
128 0.726268 2 N py 21 0.670140 1 Pr py
24 0.654895 1 Pr py 88 -0.537279 1 Pr fyyy
90 -0.536248 1 Pr fyzz 83 -0.489617 1 Pr fxxy
Vector 96 Occ=0.000000D+00 E= 3.909523D+00
MO Center= 1.6D+00, 5.0D-06, 2.6D-05, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.626870 1 Pr gxxxz 125 -1.611246 2 N pz
121 1.279303 2 N pz 52 -1.057277 1 Pr dxz
129 0.726232 2 N pz 22 0.662296 1 Pr pz
25 0.645250 1 Pr pz 89 -0.529618 1 Pr fyyz
91 -0.529370 1 Pr fzzz 84 -0.482242 1 Pr fxxz
Vector 97 Occ=0.000000D+00 E= 4.146266D+00
MO Center= -1.6D-01, -7.2D-05, -7.5D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 20.435896 1 Pr py 21 18.065367 1 Pr py
83 -16.340686 1 Pr fxxy 88 -16.316506 1 Pr fyyy
90 -16.315683 1 Pr fyzz 18 -10.660108 1 Pr py
98 -6.842337 1 Pr fyyy 100 -6.842563 1 Pr fyzz
27 6.714460 1 Pr py 93 -6.709362 1 Pr fxxy
Vector 98 Occ=0.000000D+00 E= 4.148187D+00
MO Center= -1.6D-01, -7.5D-05, 1.1D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 20.435363 1 Pr pz 22 18.076285 1 Pr pz
84 -16.340877 1 Pr fxxz 89 -16.320263 1 Pr fyyz
91 -16.319769 1 Pr fzzz 19 -10.665786 1 Pr pz
99 -6.840494 1 Pr fyyz 101 -6.840619 1 Pr fzzz
28 6.712353 1 Pr pz 94 -6.708743 1 Pr fxxz
Vector 99 Occ=0.000000D+00 E= 4.216531D+00
MO Center= 3.1D-01, -9.1D-05, -9.1D-05, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 21.180828 1 Pr px 20 17.172105 1 Pr px
82 -16.688452 1 Pr fxxx 85 -16.657805 1 Pr fxyy
87 -16.656364 1 Pr fxzz 26 12.305992 1 Pr px
17 -10.845074 1 Pr px 95 -9.756429 1 Pr fxyy
97 -9.756842 1 Pr fxzz 92 -7.744189 1 Pr fxxx
Vector 100 Occ=0.000000D+00 E= 4.375668D+00
MO Center= -1.5D-01, 1.2D-04, 3.1D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 10.417088 1 Pr dyy 55 -10.380082 1 Pr dzz
107 6.392629 1 Pr gxxzz 105 -6.359388 1 Pr gxxyy
112 -6.364710 1 Pr gyyyy 116 6.344209 1 Pr gzzzz
47 -4.206142 1 Pr dyy 49 4.197277 1 Pr dzz
41 0.891002 1 Pr dyy 43 -0.887133 1 Pr dzz
Vector 101 Occ=0.000000D+00 E= 4.375835D+00
MO Center= -1.5D-01, 1.1D-04, -3.4D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 20.796102 1 Pr dyz 106 -12.751516 1 Pr gxxyz
113 -12.708356 1 Pr gyyyz 115 -12.708036 1 Pr gyzzz
48 -8.403180 1 Pr dyz 42 1.778227 1 Pr dyz
36 0.710547 1 Pr dyz 60 0.409167 1 Pr dyz
51 -0.358120 1 Pr dxy 103 0.226876 1 Pr gxxxy
Vector 102 Occ=0.000000D+00 E= 4.420939D+00
MO Center= -1.0D-01, 4.7D-04, 3.4D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.259399 1 Pr dxy 103 -13.454493 1 Pr gxxxy
108 -12.980617 1 Pr gxyyy 110 -12.980782 1 Pr gxyzz
45 -8.471157 1 Pr dxy 39 1.774289 1 Pr dxy
52 1.749011 1 Pr dxz 104 -1.106878 1 Pr gxxxz
109 -1.067911 1 Pr gxyyz 111 -1.067928 1 Pr gxzzz
Vector 103 Occ=0.000000D+00 E= 4.424466D+00
MO Center= -1.0D-01, -1.2D-04, 1.7D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 21.258208 1 Pr dxz 104 -13.451659 1 Pr gxxxz
109 -12.979101 1 Pr gxyyz 111 -12.979001 1 Pr gxzzz
46 -8.474102 1 Pr dxz 40 1.777443 1 Pr dxz
51 -1.747892 1 Pr dxy 103 1.106045 1 Pr gxxxy
108 1.067159 1 Pr gxyyy 110 1.067151 1 Pr gxyzz
Vector 104 Occ=0.000000D+00 E= 4.449321D+00
MO Center= -2.7D-01, -3.0D-04, -2.6D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 11.186918 1 Pr px 50 11.192449 1 Pr dxx
85 -8.700496 1 Pr fxyy 87 -8.697326 1 Pr fxzz
82 -8.484229 1 Pr fxxx 20 8.230125 1 Pr px
102 -7.527011 1 Pr gxxxx 114 6.507413 1 Pr gyyzz
26 6.467179 1 Pr px 92 -5.728766 1 Pr fxxx
Vector 105 Occ=0.000000D+00 E= 4.767320D+00
MO Center= 1.3D+00, 9.7D-06, -3.3D-05, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.369139 1 Pr px 123 2.591163 2 N px
102 2.569800 1 Pr gxxxx 140 -2.033717 2 N dxx
126 -1.987187 2 N s 26 1.781220 1 Pr px
127 1.700727 2 N px 95 -1.569593 1 Pr fxyy
97 -1.567570 1 Pr fxzz 92 1.479658 1 Pr fxxx
Vector 106 Occ=0.000000D+00 E= 4.842368D+00
MO Center= 1.7D+00, -9.4D-06, 8.0D-06, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.980749 2 N dyy 139 -0.980569 2 N dzz
143 -0.514260 2 N dyy 145 0.514335 2 N dzz
105 0.299548 1 Pr gxxyy 107 -0.300270 1 Pr gxxzz
95 0.242847 1 Pr fxyy 97 -0.242259 1 Pr fxzz
138 0.149669 2 N dyz 144 -0.078492 2 N dyz
Vector 107 Occ=0.000000D+00 E= 4.842372D+00
MO Center= 1.7D+00, -7.4D-06, -1.0D-05, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.961321 2 N dyz 144 -1.028611 2 N dyz
106 0.599925 1 Pr gxxyz 96 0.485315 1 Pr fxyz
86 -0.123228 1 Pr fxyz 60 0.094471 1 Pr dyz
137 -0.074831 2 N dyy 139 0.074838 2 N dzz
113 -0.074432 1 Pr gyyyz 115 -0.074409 1 Pr gyzzz
Vector 108 Occ=0.000000D+00 E= 5.007868D+00
MO Center= 1.7D+00, 3.3D-06, 1.6D-05, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.016442 1 Pr dxy 103 -2.817062 1 Pr gxxxy
135 2.007103 2 N dxy 108 -1.902107 1 Pr gxyyy
110 -1.902150 1 Pr gxyzz 93 -1.708544 1 Pr fxxy
141 -1.684295 2 N dxy 24 1.474537 1 Pr py
21 1.192155 1 Pr py 83 -1.182796 1 Pr fxxy
Vector 109 Occ=0.000000D+00 E= 5.007934D+00
MO Center= 1.7D+00, 2.7D-06, -1.6D-05, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 3.033449 1 Pr dxz 104 -2.827676 1 Pr gxxxz
136 2.006906 2 N dxz 109 -1.912415 1 Pr gxyyz
111 -1.912441 1 Pr gxzzz 94 -1.709780 1 Pr fxxz
142 -1.684364 2 N dxz 25 1.477692 1 Pr pz
22 1.195869 1 Pr pz 84 -1.185582 1 Pr fxxz
Vector 110 Occ=0.000000D+00 E= 5.296938D+00
MO Center= 1.3D+00, -4.1D-06, -7.0D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.183957 2 N s 50 4.146220 1 Pr dxx
102 -3.426917 1 Pr gxxxx 114 2.943216 1 Pr gyyzz
53 -2.659183 1 Pr dyy 55 -2.656655 1 Pr dzz
105 -2.362311 1 Pr gxxyy 107 -2.363675 1 Pr gxxzz
44 -1.922324 1 Pr dxx 127 -1.927765 2 N px
Vector 111 Occ=0.000000D+00 E= 6.816393D+00
MO Center= -1.6D-01, 6.1D-04, 5.9D-04, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.131399 1 Pr fxyz 80 2.678130 1 Pr fyzz
86 -2.671724 1 Pr fxyz 66 -2.557006 1 Pr fxyz
90 -1.767566 1 Pr fyzz 70 -1.664601 1 Pr fyzz
96 0.870253 1 Pr fxyz 78 -0.688461 1 Pr fyyy
73 -0.649514 1 Pr fxxy 100 0.547952 1 Pr fyzz
Vector 112 Occ=0.000000D+00 E= 6.817910D+00
MO Center= -1.6D-01, -6.5D-04, -6.0D-04, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.335322 1 Pr fxyy 77 -2.296104 1 Pr fxzz
79 -2.081689 1 Pr fyyz 87 1.516260 1 Pr fxzz
85 -1.478548 1 Pr fxyy 65 -1.441894 1 Pr fxyy
67 1.425330 1 Pr fxzz 89 1.300745 1 Pr fyyz
69 1.290703 1 Pr fyyz 76 1.011805 1 Pr fxyz
Vector 113 Occ=0.000000D+00 E= 6.892976D+00
MO Center= -1.6D-01, -1.8D-04, 1.5D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 2.813086 1 Pr fyyz 89 -1.833755 1 Pr fyyz
69 -1.763212 1 Pr fyyz 76 -1.536949 1 Pr fxyz
75 1.525780 1 Pr fxyy 77 -1.411205 1 Pr fxzz
74 -1.363624 1 Pr fxxz 80 1.110322 1 Pr fyzz
85 -1.028458 1 Pr fxyy 86 0.988590 1 Pr fxyz
Vector 114 Occ=0.000000D+00 E= 6.893712D+00
MO Center= -1.6D-01, 3.5D-04, -1.2D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.440802 1 Pr fxyz 86 -2.213071 1 Pr fxyz
66 -2.150757 1 Pr fxyz 80 -2.072203 1 Pr fyzz
79 1.460799 1 Pr fyyz 70 1.298382 1 Pr fyzz
90 1.283612 1 Pr fyzz 73 -1.107126 1 Pr fxxy
78 1.050066 1 Pr fyyy 89 -0.945144 1 Pr fyyz
Vector 115 Occ=0.000000D+00 E= 6.916624D+00
MO Center= -1.6D-01, -2.3D-05, -1.2D-03, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.542245 1 Pr fxxz 84 -2.277231 1 Pr fxxz
64 -2.180128 1 Pr fxxz 81 -1.131564 1 Pr fzzz
75 0.989555 1 Pr fxyy 77 -0.980584 1 Pr fxzz
94 0.869755 1 Pr fxxz 91 0.816171 1 Pr fzzz
71 0.712276 1 Pr fzzz 87 0.636293 1 Pr fxzz
Vector 116 Occ=0.000000D+00 E= 6.920614D+00
MO Center= -1.6D-01, -2.3D-05, 1.3D-03, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.612244 1 Pr fxxy 83 -2.291450 1 Pr fxxy
63 -2.222512 1 Pr fxxy 76 2.017017 1 Pr fxyz
86 -1.295084 1 Pr fxyz 66 -1.265788 1 Pr fxyz
80 -1.265401 1 Pr fyzz 90 0.933186 1 Pr fyzz
93 0.893193 1 Pr fxxy 70 0.798225 1 Pr fyzz
Vector 117 Occ=0.000000D+00 E= 7.230042D+00
MO Center= -1.6D-02, -4.3D-05, -2.8D-04, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 -3.522549 1 Pr fxzz 85 -3.444506 1 Pr fxyy
23 3.214625 1 Pr px 77 2.265774 1 Pr fxzz
75 2.142115 1 Pr fxyy 72 -1.826814 1 Pr fxxx
67 -1.440372 1 Pr fxzz 20 1.369687 1 Pr px
65 -1.360505 1 Pr fxyy 102 1.230425 1 Pr gxxxx
Vector 118 Occ=0.000000D+00 E= 7.894555D+00
MO Center= -2.1D-01, -8.1D-05, -2.6D-05, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.517237 1 Pr s 105 -5.229035 1 Pr gxxyy
107 -5.219533 1 Pr gxxzz 44 -4.760487 1 Pr dxx
47 -4.371553 1 Pr dyy 49 -4.362493 1 Pr dzz
114 -4.148312 1 Pr gyyzz 20 3.717792 1 Pr px
102 -3.556096 1 Pr gxxxx 50 3.010490 1 Pr dxx
Vector 119 Occ=0.000000D+00 E= 8.396361D+00
MO Center= -1.5D-01, 1.0D-04, -2.9D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 40.469838 1 Pr py 18 -23.088954 1 Pr py
83 -20.912144 1 Pr fxxy 88 -20.887206 1 Pr fyyy
90 -20.885649 1 Pr fyzz 24 18.415231 1 Pr py
78 -5.161779 1 Pr fyyy 80 -5.163995 1 Pr fyzz
73 -5.133649 1 Pr fxxy 98 -4.984142 1 Pr fyyy
Vector 120 Occ=0.000000D+00 E= 8.399502D+00
MO Center= -1.5D-01, 8.7D-06, -2.3D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 40.466502 1 Pr pz 19 -23.082699 1 Pr pz
84 -20.906323 1 Pr fxxz 89 -20.885546 1 Pr fyyz
91 -20.884253 1 Pr fzzz 25 18.411495 1 Pr pz
74 -5.140248 1 Pr fxxz 79 -5.161635 1 Pr fyyz
81 -5.163382 1 Pr fzzz 99 -4.982405 1 Pr fyyz
Vector 121 Occ=0.000000D+00 E= 8.555608D+00
MO Center= -6.0D-02, -4.1D-05, 6.7D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 42.087684 1 Pr px 17 -24.660873 1 Pr px
82 -22.826444 1 Pr fxxx 85 -22.747593 1 Pr fxyy
87 -22.742404 1 Pr fxzz 23 20.722914 1 Pr px
26 9.049611 1 Pr px 95 -7.350696 1 Pr fxyy
97 -7.352394 1 Pr fxzz 92 -6.801496 1 Pr fxxx
Vector 122 Occ=0.000000D+00 E= 1.109003D+01
MO Center= -1.5D-01, 2.1D-05, 3.9D-05, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 8.573968 1 Pr dyy 55 -8.589505 1 Pr dzz
47 -5.077785 1 Pr dyy 49 5.091475 1 Pr dzz
105 -5.014592 1 Pr gxxyy 107 5.012590 1 Pr gxxzz
112 -5.000472 1 Pr gyyyy 116 5.010863 1 Pr gzzzz
41 3.851750 1 Pr dyy 43 -3.859910 1 Pr dzz
Vector 123 Occ=0.000000D+00 E= 1.109036D+01
MO Center= -1.5D-01, 2.5D-06, -5.6D-05, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 17.142193 1 Pr dyz 48 -10.156672 1 Pr dyz
106 -10.014751 1 Pr gxxyz 113 -9.998910 1 Pr gyyyz
115 -9.998939 1 Pr gyzzz 42 7.702193 1 Pr dyz
36 -3.414251 1 Pr dyz 51 -1.228808 1 Pr dxy
53 0.803993 1 Pr dyy 55 -0.804361 1 Pr dzz
Vector 124 Occ=0.000000D+00 E= 1.111317D+01
MO Center= -1.5D-01, 9.0D-06, 8.8D-05, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.704944 1 Pr dxy 103 -10.580574 1 Pr gxxxy
45 -10.355908 1 Pr dxy 108 -10.341794 1 Pr gxyyy
110 -10.341790 1 Pr gxyzz 39 7.761666 1 Pr dxy
33 -3.422722 1 Pr dxy 52 1.431705 1 Pr dxz
54 1.187816 1 Pr dyz 104 -0.855594 1 Pr gxxxz
Vector 125 Occ=0.000000D+00 E= 1.112022D+01
MO Center= -1.5D-01, -1.8D-05, -6.3D-05, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 17.719270 1 Pr dxz 104 -10.588987 1 Pr gxxxz
46 -10.365174 1 Pr dxz 109 -10.350088 1 Pr gxyyz
111 -10.350087 1 Pr gxzzz 40 7.770293 1 Pr dxz
34 -3.427490 1 Pr dxz 51 -1.420963 1 Pr dxy
103 0.849164 1 Pr gxxxy 45 0.831216 1 Pr dxy
Vector 126 Occ=0.000000D+00 E= 1.124216D+01
MO Center= -1.4D-01, 8.2D-06, 4.7D-06, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 11.167092 1 Pr dxx 102 -7.058489 1 Pr gxxxx
44 -6.593318 1 Pr dxx 114 6.061827 1 Pr gyyzz
53 -5.392837 1 Pr dyy 55 -5.374308 1 Pr dzz
38 4.616036 1 Pr dxx 105 -3.781563 1 Pr gxxyy
107 -3.792404 1 Pr gxxzz 112 3.036531 1 Pr gyyyy
Vector 127 Occ=0.000000D+00 E= 1.270336D+01
MO Center= 1.7D+00, 7.9D-08, 4.2D-09, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.229164 2 N s 126 5.446226 2 N s
137 -3.209222 2 N dyy 139 -3.209222 2 N dzz
134 -3.193063 2 N dxx 143 -2.335676 2 N dyy
145 -2.335676 2 N dzz 140 -2.224403 2 N dxx
118 -1.853744 2 N s 130 -1.136623 2 N s
Vector 128 Occ=0.000000D+00 E= 1.831795D+01
MO Center= -1.5D-01, 1.2D-06, -1.5D-07, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 23.686883 1 Pr py 73 -17.810356 1 Pr fxxy
78 -17.810646 1 Pr fyyy 80 -17.810695 1 Pr fyzz
21 15.871688 1 Pr py 83 -10.897031 1 Pr fxxy
88 -10.893151 1 Pr fyyy 90 -10.893153 1 Pr fyzz
24 10.029451 1 Pr py 15 9.800928 1 Pr py
Vector 129 Occ=0.000000D+00 E= 1.832266D+01
MO Center= -1.5D-01, 1.7D-07, 9.2D-07, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 23.687686 1 Pr pz 74 -17.808057 1 Pr fxxz
79 -17.809492 1 Pr fyyz 81 -17.809674 1 Pr fzzz
22 15.867510 1 Pr pz 84 -10.895331 1 Pr fxxz
89 -10.890802 1 Pr fyyz 91 -10.890725 1 Pr fzzz
25 10.027450 1 Pr pz 16 9.800716 1 Pr pz
Vector 130 Occ=0.000000D+00 E= 1.842593D+01
MO Center= -1.6D-01, -4.5D-08, 3.8D-07, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 22.790369 1 Pr px 72 -18.147041 1 Pr fxxx
75 -18.149158 1 Pr fxyy 77 -18.148106 1 Pr fxzz
20 17.503751 1 Pr px 82 -12.306680 1 Pr fxxx
85 -12.298645 1 Pr fxyy 87 -12.299254 1 Pr fxzz
23 11.561868 1 Pr px 14 9.909575 1 Pr px
Vector 131 Occ=0.000000D+00 E= 2.454738D+01
MO Center= -1.5D-01, 4.2D-07, 1.0D-08, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 31.739188 1 Pr s 4 -21.519001 1 Pr s
32 -12.181911 1 Pr dxx 35 -12.140830 1 Pr dyy
37 -12.140731 1 Pr dzz 3 10.647286 1 Pr s
8 6.013877 1 Pr s 7 4.260305 1 Pr s
2 -4.165956 1 Pr s 44 -4.118585 1 Pr dxx
Vector 132 Occ=0.000000D+00 E= 4.947487D+01
MO Center= 1.7D+00, 3.0D-09, 1.9D-09, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.937743 2 N s 122 5.422956 2 N s
118 -4.334165 2 N s 117 2.613402 2 N s
137 -2.476153 2 N dyy 139 -2.476153 2 N dzz
134 -2.450726 2 N dxx 143 -2.359584 2 N dyy
145 -2.359584 2 N dzz 140 -2.304799 2 N dxx
Vector 133 Occ=0.000000D+00 E= 6.235369D+01
MO Center= -1.5D-01, 2.2D-08, 1.8D-07, r^2= 9.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 22.884201 1 Pr pz 74 -10.475310 1 Pr fxxz
79 -10.476052 1 Pr fyyz 81 -10.475844 1 Pr fzzz
16 8.533196 1 Pr pz 25 3.235306 1 Pr pz
13 3.090003 1 Pr pz 84 -2.655557 1 Pr fxxz
89 -2.653643 1 Pr fyyz 91 -2.653750 1 Pr fzzz
Vector 134 Occ=0.000000D+00 E= 6.235732D+01
MO Center= -1.5D-01, 1.3D-06, -2.0D-07, r^2= 9.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 22.878328 1 Pr py 73 -10.472260 1 Pr fxxy
78 -10.473630 1 Pr fyyy 80 -10.473460 1 Pr fyzz
15 8.535442 1 Pr py 24 3.235209 1 Pr py
12 3.090034 1 Pr py 83 -2.655972 1 Pr fxxy
88 -2.653720 1 Pr fyyy 90 -2.653809 1 Pr fyzz
Vector 135 Occ=0.000000D+00 E= 6.242206D+01
MO Center= -1.5D-01, -5.7D-07, 3.2D-07, r^2= 9.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 22.644859 1 Pr px 72 -10.611422 1 Pr fxxx
75 -10.610023 1 Pr fxyy 77 -10.610470 1 Pr fxzz
14 8.594468 1 Pr px 23 3.768200 1 Pr px
82 -3.139208 1 Pr fxxx 85 -3.136820 1 Pr fxyy
87 -3.136588 1 Pr fxzz 11 3.098565 1 Pr px
Vector 136 Occ=0.000000D+00 E= 8.654715D+01
MO Center= -1.5D-01, -6.6D-07, 7.2D-08, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 35.161789 1 Pr s 4 -28.932297 1 Pr s
3 20.942471 1 Pr s 32 -11.461954 1 Pr dxx
35 -11.446453 1 Pr dyy 37 -11.446354 1 Pr dzz
2 -9.498516 1 Pr s 8 4.260406 1 Pr s
7 4.195230 1 Pr s 44 -2.638626 1 Pr dxx
Vector 137 Occ=0.000000D+00 E= 1.004282D+02
MO Center= -1.5D-01, 2.6D-07, -8.6D-07, r^2= 4.8D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 8.368811 1 Pr s 5 7.684559 1 Pr s
4 -7.076362 1 Pr s 2 -5.039851 1 Pr s
32 -2.252534 1 Pr dxx 35 -2.250189 1 Pr dyy
37 -2.250214 1 Pr dzz 1 1.179194 1 Pr s
6 -1.114623 1 Pr s 8 0.842490 1 Pr s
Vector 138 Occ=0.000000D+00 E= 1.573644D+02
MO Center= -1.5D-01, 1.5D-07, 1.6D-06, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 35.365160 1 Pr pz 16 -25.885742 1 Pr pz
64 -23.519494 1 Pr fxxz 69 -23.519501 1 Pr fyyz
71 -23.519508 1 Pr fzzz 74 -14.990338 1 Pr fxxz
79 -14.990360 1 Pr fyyz 81 -14.990354 1 Pr fzzz
17 -12.081726 1 Pr px 22 -9.324275 1 Pr pz
Vector 139 Occ=0.000000D+00 E= 1.574035D+02
MO Center= -1.5D-01, 2.2D-07, -2.5D-08, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 37.200803 1 Pr py 15 -27.226823 1 Pr py
63 -24.738639 1 Pr fxxy 68 -24.738570 1 Pr fyyy
70 -24.738624 1 Pr fyzz 73 -15.768403 1 Pr fxxy
78 -15.768491 1 Pr fyyy 80 -15.768448 1 Pr fyzz
21 -9.807776 1 Pr py 19 -4.175752 1 Pr pz
Vector 140 Occ=0.000000D+00 E= 1.574122D+02
MO Center= -1.5D-01, -4.2D-07, -1.4D-06, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 35.426249 1 Pr px 14 -25.928037 1 Pr px
62 -23.561228 1 Pr fxxx 65 -23.561208 1 Pr fxyy
67 -23.561173 1 Pr fxzz 72 -15.024425 1 Pr fxxx
75 -15.024531 1 Pr fxyy 77 -15.024559 1 Pr fxzz
19 11.780326 1 Pr pz 20 -9.323223 1 Pr px
Vector 141 Occ=0.000000D+00 E= 2.467180D+02
MO Center= -1.5D-01, -1.3D-07, 2.7D-07, r^2= 3.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 21.423869 1 Pr s 5 21.369096 1 Pr s
4 -19.252252 1 Pr s 2 -11.836227 1 Pr s
32 -6.467234 1 Pr dxx 35 -6.459325 1 Pr dyy
37 -6.459337 1 Pr dzz 6 -2.704758 1 Pr s
8 2.546954 1 Pr s 7 2.378719 1 Pr s
Vector 142 Occ=0.000000D+00 E= 4.775259D+02
MO Center= -1.5D-01, -1.9D-08, 6.8D-08, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 22.944859 1 Pr s 5 17.103102 1 Pr s
2 -16.738300 1 Pr s 4 -15.771782 1 Pr s
32 -4.907011 1 Pr dxx 35 -4.900961 1 Pr dyy
37 -4.900955 1 Pr dzz 6 -3.184074 1 Pr s
8 2.082762 1 Pr s 7 1.798505 1 Pr s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.428333D+01
MO Center= 1.7D+00, 3.6D-08, 2.8D-08, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.559191 2 N s 118 0.458603 2 N s
126 0.037210 2 N s
Vector 2 Occ=1.000000D+00 E=-1.153421D+01
MO Center= -1.5D-01, 9.2D-06, 3.2D-06, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.106045 1 Pr s 4 -1.001371 1 Pr s
3 0.573478 1 Pr s 2 -0.201179 1 Pr s
7 0.162749 1 Pr s 6 0.081543 1 Pr s
8 0.073547 1 Pr s 53 -0.053034 1 Pr dyy
55 -0.053277 1 Pr dzz 50 -0.049289 1 Pr dxx
Vector 3 Occ=1.000000D+00 E=-8.282173D+00
MO Center= -1.6D-01, -4.9D-06, 3.6D-05, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.703117 1 Pr px 11 0.312522 1 Pr px
17 -0.106391 1 Pr px
Vector 4 Occ=1.000000D+00 E=-8.249584D+00
MO Center= -1.5D-01, 8.3D-06, 4.5D-05, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.701543 1 Pr py 12 0.311486 1 Pr py
18 -0.100718 1 Pr py 16 0.061619 1 Pr pz
13 0.027363 1 Pr pz
Vector 5 Occ=1.000000D+00 E=-8.235724D+00
MO Center= -1.5D-01, -3.2D-06, -8.1D-05, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.701325 1 Pr pz 13 0.311376 1 Pr pz
19 -0.100593 1 Pr pz 15 -0.061576 1 Pr py
12 -0.027334 1 Pr py
Vector 6 Occ=1.000000D+00 E=-4.365396D+00
MO Center= -1.6D-01, -1.7D-05, 3.3D-05, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.579596 1 Pr dxx 35 -0.400507 1 Pr dyy
38 0.365451 1 Pr dxx 41 -0.252411 1 Pr dyy
37 -0.177144 1 Pr dzz 44 0.135282 1 Pr dxx
43 -0.111945 1 Pr dzz 47 -0.092548 1 Pr dyy
49 -0.040785 1 Pr dzz 36 -0.033726 1 Pr dyz
Vector 7 Occ=1.000000D+00 E=-4.332973D+00
MO Center= -1.5D-01, 3.3D-05, 1.0D-04, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.996912 1 Pr dxz 40 0.627035 1 Pr dxz
46 0.233315 1 Pr dxz 37 -0.141937 1 Pr dzz
35 0.093739 1 Pr dyy 43 -0.089300 1 Pr dzz
41 0.058903 1 Pr dyy 32 0.048392 1 Pr dxx
33 -0.034918 1 Pr dxy 49 -0.033199 1 Pr dzz
Vector 8 Occ=1.000000D+00 E=-4.328278D+00
MO Center= -1.5D-01, -2.4D-05, -2.0D-04, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.981882 1 Pr dxy 39 0.617304 1 Pr dxy
36 0.304280 1 Pr dyz 45 0.230133 1 Pr dxy
42 0.191301 1 Pr dyz 48 0.071346 1 Pr dyz
34 0.039045 1 Pr dxz
Vector 9 Occ=1.000000D+00 E=-4.312741D+00
MO Center= -1.5D-01, -4.6D-05, 1.2D-04, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.974442 1 Pr dyz 42 0.612266 1 Pr dyz
33 -0.301773 1 Pr dxy 48 0.229631 1 Pr dyz
39 -0.189609 1 Pr dxy 45 -0.071089 1 Pr dxy
35 -0.064231 1 Pr dyy 37 0.057660 1 Pr dzz
34 0.045574 1 Pr dxz 41 -0.040363 1 Pr dyy
Vector 10 Occ=1.000000D+00 E=-4.308849D+00
MO Center= -1.5D-01, 3.9D-05, -6.2D-05, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.544892 1 Pr dzz 35 -0.423137 1 Pr dyy
43 0.342502 1 Pr dzz 41 -0.265638 1 Pr dyy
34 0.244876 1 Pr dxz 40 0.153872 1 Pr dxz
49 0.128431 1 Pr dzz 32 -0.122603 1 Pr dxx
36 -0.116510 1 Pr dyz 47 -0.099988 1 Pr dyy
Vector 11 Occ=1.000000D+00 E=-1.568855D+00
MO Center= -1.4D-01, -1.5D-04, -6.7D-05, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.756665 1 Pr s 4 -0.528269 1 Pr s
8 -0.352622 1 Pr s 3 0.269448 1 Pr s
44 -0.196106 1 Pr dxx 47 -0.189895 1 Pr dyy
49 -0.188061 1 Pr dzz 50 -0.183084 1 Pr dxx
53 -0.179395 1 Pr dyy 55 -0.176796 1 Pr dzz
Vector 12 Occ=1.000000D+00 E=-9.187467D-01
MO Center= 2.1D-01, -1.1D-04, 1.1D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.446748 1 Pr px 20 0.372775 1 Pr px
14 0.365329 1 Pr px 122 0.233626 2 N s
11 0.129317 1 Pr px 126 0.113779 2 N s
26 0.098127 1 Pr px 17 0.088720 1 Pr px
118 -0.083181 2 N s 123 -0.067759 2 N px
Vector 13 Occ=1.000000D+00 E=-8.322213D-01
MO Center= -1.5D-01, -1.6D-04, -1.2D-03, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.541965 1 Pr py 21 0.449693 1 Pr py
15 0.422242 1 Pr py 12 0.148941 1 Pr py
27 0.112701 1 Pr py 18 0.097497 1 Pr py
25 0.047457 1 Pr pz 22 0.039378 1 Pr pz
16 0.036969 1 Pr pz 80 -0.028835 1 Pr fyzz
Vector 14 Occ=1.000000D+00 E=-8.274007D-01
MO Center= -1.6D-01, 2.0D-04, 1.1D-03, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.542974 1 Pr pz 22 0.448090 1 Pr pz
16 0.420942 1 Pr pz 13 0.148530 1 Pr pz
28 0.114283 1 Pr pz 19 0.096065 1 Pr pz
24 -0.047544 1 Pr py 21 -0.039235 1 Pr py
15 -0.036863 1 Pr py 81 -0.028913 1 Pr fzzz
Vector 15 Occ=1.000000D+00 E=-5.608955D-01
MO Center= 1.2D+00, -1.4D-04, -8.2D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.515750 2 N s 126 0.444130 2 N s
23 -0.287530 1 Pr px 20 -0.241161 1 Pr px
14 -0.218497 1 Pr px 118 -0.176257 2 N s
50 0.129088 1 Pr dxx 5 0.116819 1 Pr s
117 -0.114064 2 N s 53 -0.107686 1 Pr dyy
Vector 16 Occ=1.000000D+00 E=-2.483443D-01
MO Center= 1.3D+00, -4.2D-04, 1.4D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.447843 1 Pr dxy 124 0.348895 2 N py
128 0.323291 2 N py 57 0.240944 1 Pr dxy
120 0.238668 2 N py 63 0.228156 1 Pr fxxy
83 0.159300 1 Pr fxxy 73 0.154113 1 Pr fxxy
33 -0.132097 1 Pr dxy 93 0.123301 1 Pr fxxy
Vector 17 Occ=1.000000D+00 E=-2.481625D-01
MO Center= 1.3D+00, -7.3D-05, -1.7D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.452330 1 Pr dxz 125 0.348921 2 N pz
129 0.323394 2 N pz 58 0.242620 1 Pr dxz
121 0.238662 2 N pz 64 0.221812 1 Pr fxxz
84 0.155234 1 Pr fxxz 74 0.149545 1 Pr fxxz
34 -0.133155 1 Pr dxz 94 0.121205 1 Pr fxxz
Vector 18 Occ=0.000000D+00 E=-1.319570D-01
MO Center= 9.9D-01, 4.6D-04, -2.8D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.411387 1 Pr dxx 123 -0.310291 2 N px
127 -0.298161 2 N px 53 -0.246222 1 Pr dyy
55 -0.229071 1 Pr dzz 119 -0.216932 2 N px
56 0.202115 1 Pr dxx 65 -0.185763 1 Pr fxyy
67 -0.180404 1 Pr fxzz 26 -0.148681 1 Pr px
Vector 19 Occ=0.000000D+00 E=-8.345989D-02
MO Center= -8.6D-01, -2.1D-04, 1.1D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.555325 1 Pr s 10 0.482791 1 Pr s
26 -0.282786 1 Pr px 8 -0.215064 1 Pr s
29 -0.214674 1 Pr px 5 0.199739 1 Pr s
50 -0.191563 1 Pr dxx 4 -0.139289 1 Pr s
56 -0.109867 1 Pr dxx 23 0.093710 1 Pr px
Vector 20 Occ=0.000000D+00 E=-2.675238D-02
MO Center= -2.9D-01, -2.5D-02, -8.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.004576 1 Pr dyz 54 0.982333 1 Pr dyz
66 -0.419132 1 Pr fxyz 76 -0.280911 1 Pr fxyz
63 -0.271677 1 Pr fxxy 36 -0.258017 1 Pr dyz
96 -0.242075 1 Pr fxyz 86 -0.238108 1 Pr fxyz
73 -0.181667 1 Pr fxxy 115 -0.170839 1 Pr gyzzz
Vector 21 Occ=0.000000D+00 E=-2.647399D-02
MO Center= -2.8D-01, 1.5D-02, 7.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.502597 1 Pr dyy 59 0.504868 1 Pr dyy
61 -0.500707 1 Pr dzz 55 -0.478936 1 Pr dzz
65 -0.316642 1 Pr fxyy 64 -0.211518 1 Pr fxxz
75 -0.210574 1 Pr fxyy 85 -0.176356 1 Pr fxyy
95 -0.151828 1 Pr fxyy 74 -0.141571 1 Pr fxxz
Vector 22 Occ=0.000000D+00 E=-2.395716D-02
MO Center= -6.0D-01, -1.5D-03, 1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.887056 1 Pr fxxy 73 0.594399 1 Pr fxxy
57 -0.571258 1 Pr dxy 83 0.526764 1 Pr fxxy
51 -0.508399 1 Pr dxy 30 0.425488 1 Pr py
93 0.352642 1 Pr fxxy 60 0.293339 1 Pr dyz
54 0.283630 1 Pr dyz 68 -0.268326 1 Pr fyyy
Vector 23 Occ=0.000000D+00 E=-2.342099D-02
MO Center= -5.5D-01, 2.3D-02, 5.2D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.712641 1 Pr s 65 -0.664492 1 Pr fxyy
67 -0.633044 1 Pr fxzz 126 0.542037 2 N s
130 -0.467470 2 N s 62 0.435476 1 Pr fxxx
75 -0.435441 1 Pr fxyy 56 -0.421442 1 Pr dxx
77 -0.415373 1 Pr fxzz 29 0.369211 1 Pr px
Vector 24 Occ=0.000000D+00 E=-2.269095D-02
MO Center= -6.4D-01, -1.1D-02, -1.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.844816 1 Pr fxxz 58 -0.591061 1 Pr dxz
74 0.567220 1 Pr fxxz 52 -0.523526 1 Pr dxz
84 0.509998 1 Pr fxxz 31 0.488966 1 Pr pz
69 -0.355031 1 Pr fyyz 94 0.350904 1 Pr fxxz
79 -0.229847 1 Pr fyyz 89 -0.176957 1 Pr fyyz
Vector 25 Occ=0.000000D+00 E=-1.222969D-02
MO Center= -2.8D-01, -9.4D-03, -2.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.934327 1 Pr py 63 -0.665249 1 Pr fxxy
73 -0.427801 1 Pr fxxy 83 -0.296894 1 Pr fxxy
24 -0.255716 1 Pr py 68 0.211870 1 Pr fyyy
27 -0.193091 1 Pr py 88 0.193657 1 Pr fyyy
98 0.191651 1 Pr fyyy 21 -0.178247 1 Pr py
Vector 26 Occ=0.000000D+00 E=-1.148854D-02
MO Center= -2.5D-01, 4.2D-03, 1.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.906117 1 Pr pz 64 -0.725077 1 Pr fxxz
74 -0.468823 1 Pr fxxz 84 -0.334389 1 Pr fxxz
69 0.311998 1 Pr fyyz 89 0.249678 1 Pr fyyz
25 -0.245943 1 Pr pz 99 0.228722 1 Pr fyyz
79 0.221664 1 Pr fyyz 28 -0.194609 1 Pr pz
Vector 27 Occ=0.000000D+00 E= 5.157135D-03
MO Center= -9.7D-02, -3.0D-03, -6.3D-02, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.537293 1 Pr fxyz 76 1.024186 1 Pr fxyz
86 0.870961 1 Pr fxyz 70 -0.791874 1 Pr fyzz
96 0.569907 1 Pr fxyz 80 -0.527776 1 Pr fyzz
90 -0.450849 1 Pr fyzz 100 -0.303442 1 Pr fyzz
68 0.256300 1 Pr fyyy 60 0.224094 1 Pr dyz
Vector 28 Occ=0.000000D+00 E= 6.852581D-03
MO Center= -1.2D-01, 5.0D-03, 6.2D-02, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.884103 1 Pr fyyz 67 -0.723410 1 Pr fxzz
65 0.642229 1 Pr fxyy 79 0.589063 1 Pr fyyz
89 0.502509 1 Pr fyyz 77 -0.481798 1 Pr fxzz
75 0.428168 1 Pr fxyy 87 -0.414081 1 Pr fxzz
85 0.360493 1 Pr fxyy 99 0.338274 1 Pr fyyz
Vector 29 Occ=0.000000D+00 E= 1.865421D-02
MO Center= -8.8D-01, -3.3D-04, 4.8D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.619824 1 Pr s 130 -2.292462 2 N s
29 1.766897 1 Pr px 26 0.709403 1 Pr px
10 -0.551488 1 Pr s 59 -0.469708 1 Pr dyy
61 -0.459573 1 Pr dzz 67 0.296290 1 Pr fxzz
53 -0.253361 1 Pr dyy 131 0.249519 2 N px
Vector 30 Occ=0.000000D+00 E= 2.482435D-02
MO Center= -1.3D-01, 7.6D-03, -6.2D-02, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -0.797219 1 Pr fyyz 65 0.726917 1 Pr fxyy
67 -0.693041 1 Pr fxzz 79 -0.530407 1 Pr fyyz
75 0.485299 1 Pr fxyy 77 -0.463050 1 Pr fxzz
89 -0.445167 1 Pr fyyz 85 0.415466 1 Pr fxyy
87 -0.399673 1 Pr fxzz 71 0.319138 1 Pr fzzz
Vector 31 Occ=0.000000D+00 E= 2.611142D-02
MO Center= -1.4D-01, -4.6D-03, 6.2D-02, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.235795 1 Pr fxyz 70 0.983563 1 Pr fyzz
76 0.825572 1 Pr fxyz 86 0.710003 1 Pr fxyz
80 0.659274 1 Pr fyzz 90 0.582986 1 Pr fyzz
96 0.495114 1 Pr fxyz 100 0.429553 1 Pr fyzz
68 -0.271482 1 Pr fyyy 78 -0.179189 1 Pr fyyy
Vector 32 Occ=0.000000D+00 E= 3.214983D-02
MO Center= 4.5D-01, 1.1D-04, -3.8D-04, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 7.097272 1 Pr s 10 -3.141401 1 Pr s
56 -1.388039 1 Pr dxx 59 -1.295570 1 Pr dyy
61 -1.288541 1 Pr dzz 50 -0.648328 1 Pr dxx
53 -0.418644 1 Pr dyy 55 -0.414023 1 Pr dzz
8 -0.405973 1 Pr s 29 -0.402860 1 Pr px
Vector 33 Occ=0.000000D+00 E= 8.406560D-02
MO Center= 2.1D-01, -5.4D-03, -1.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.191050 1 Pr dxy 27 -0.990348 1 Pr py
51 0.865779 1 Pr dxy 30 0.843603 1 Pr py
63 0.549071 1 Pr fxxy 93 0.501726 1 Pr fxxy
83 0.498217 1 Pr fxxy 98 0.446370 1 Pr fyyy
132 -0.426473 2 N py 100 0.413478 1 Pr fyzz
Vector 34 Occ=0.000000D+00 E= 8.429936D-02
MO Center= 2.1D-01, 3.1D-03, 1.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.183622 1 Pr dxz 28 -0.995124 1 Pr pz
52 0.862065 1 Pr dxz 31 0.846822 1 Pr pz
64 0.561251 1 Pr fxxz 84 0.506719 1 Pr fxxz
94 0.508412 1 Pr fxxz 99 0.459228 1 Pr fyyz
101 0.431561 1 Pr fzzz 133 -0.431665 2 N pz
Vector 35 Occ=0.000000D+00 E= 1.037610D-01
MO Center= 1.2D+00, 1.6D-03, -2.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.070137 1 Pr s 130 -3.489470 2 N s
131 2.291407 2 N px 26 2.122399 1 Pr px
29 1.160517 1 Pr px 10 -1.153016 1 Pr s
126 -1.043685 2 N s 56 0.949290 1 Pr dxx
97 -0.668614 1 Pr fxzz 95 -0.664777 1 Pr fxyy
Vector 36 Occ=0.000000D+00 E= 1.522005D-01
MO Center= 1.9D+00, -1.3D-04, 5.5D-05, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.804706 2 N py 27 -0.947313 1 Pr py
30 -0.751864 1 Pr py 128 -0.515258 2 N py
93 0.505176 1 Pr fxxy 98 0.399340 1 Pr fyyy
100 0.394338 1 Pr fyzz 51 -0.354414 1 Pr dxy
57 -0.336664 1 Pr dxy 133 0.264221 2 N pz
Vector 37 Occ=0.000000D+00 E= 1.522173D-01
MO Center= 1.9D+00, 6.9D-05, -8.3D-04, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.802508 2 N pz 28 -0.964722 1 Pr pz
31 -0.745662 1 Pr pz 129 -0.515848 2 N pz
94 0.513150 1 Pr fxxz 99 0.408515 1 Pr fyyz
101 0.404338 1 Pr fzzz 52 -0.352704 1 Pr dxz
58 -0.331109 1 Pr dxz 132 -0.264293 2 N py
Vector 38 Occ=0.000000D+00 E= 1.832364D-01
MO Center= 6.1D-01, -2.2D-04, -7.7D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 7.074466 1 Pr s 130 -7.102985 2 N s
29 2.376886 1 Pr px 126 2.364085 2 N s
131 1.131492 2 N px 26 1.046870 1 Pr px
59 -1.014519 1 Pr dyy 61 -1.014773 1 Pr dzz
127 0.727270 2 N px 122 -0.468444 2 N s
Vector 39 Occ=0.000000D+00 E= 2.002156D-01
MO Center= 1.1D+00, -6.8D-04, 1.7D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 12.055276 1 Pr s 59 -4.357892 1 Pr dyy
61 -4.362031 1 Pr dzz 56 -3.142457 1 Pr dxx
126 -2.420350 2 N s 10 -2.296192 1 Pr s
130 2.294949 2 N s 131 -1.936128 2 N px
53 -1.117995 1 Pr dyy 55 -1.118392 1 Pr dzz
Vector 40 Occ=0.000000D+00 E= 2.139900D-01
MO Center= -3.2D-02, 6.8D-04, -1.6D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.319118 1 Pr py 93 -2.751469 1 Pr fxxy
98 -2.668636 1 Pr fyyy 100 -2.674877 1 Pr fyzz
88 -1.182517 1 Pr fyyy 90 -1.185444 1 Pr fyzz
30 -1.170566 1 Pr py 83 -1.101989 1 Pr fxxy
18 -0.753892 1 Pr py 21 0.594057 1 Pr py
Vector 41 Occ=0.000000D+00 E= 2.147533D-01
MO Center= -3.6D-02, 3.7D-04, 2.1D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 6.326021 1 Pr pz 94 -2.753174 1 Pr fxxz
99 -2.671700 1 Pr fyyz 101 -2.677814 1 Pr fzzz
89 -1.183597 1 Pr fyyz 91 -1.186253 1 Pr fzzz
31 -1.171908 1 Pr pz 84 -1.102659 1 Pr fxxz
19 -0.754352 1 Pr pz 22 0.596329 1 Pr pz
Vector 42 Occ=0.000000D+00 E= 2.402676D-01
MO Center= -3.9D-01, 6.2D-05, -1.1D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.739718 1 Pr s 26 4.490032 1 Pr px
56 -4.130242 1 Pr dxx 130 -3.677723 2 N s
59 -3.167589 1 Pr dyy 61 -3.169160 1 Pr dzz
10 -2.755969 1 Pr s 131 2.282090 2 N px
126 1.924101 2 N s 92 -1.904603 1 Pr fxxx
Vector 43 Occ=0.000000D+00 E= 3.541929D-01
MO Center= -1.6D-01, -6.1D-04, 3.3D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.893900 1 Pr dyz 113 -1.043421 1 Pr gyyyz
115 -1.037964 1 Pr gyzzz 106 -1.022963 1 Pr gxxyz
48 -0.637168 1 Pr dyz 36 0.305204 1 Pr dyz
42 0.274905 1 Pr dyz 54 -0.251843 1 Pr dyz
61 0.066933 1 Pr dzz 59 -0.062800 1 Pr dyy
Vector 44 Occ=0.000000D+00 E= 3.543518D-01
MO Center= -1.6D-01, 6.7D-04, -3.9D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.972901 1 Pr dyy 61 -0.920296 1 Pr dzz
112 -0.524036 1 Pr gyyyy 116 0.517300 1 Pr gzzzz
105 -0.509985 1 Pr gxxyy 107 0.512453 1 Pr gxxzz
47 -0.320198 1 Pr dyy 49 0.316928 1 Pr dzz
35 0.153970 1 Pr dyy 37 -0.151191 1 Pr dzz
Vector 45 Occ=0.000000D+00 E= 4.081459D-01
MO Center= -8.8D-02, 2.0D-04, 8.2D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.783677 1 Pr dxz 109 -1.063464 1 Pr gxyyz
111 -1.063125 1 Pr gxzzz 133 -1.030012 2 N pz
104 -0.895924 1 Pr gxxxz 28 0.784041 1 Pr pz
46 -0.613936 1 Pr dxz 31 0.503277 1 Pr pz
52 -0.294036 1 Pr dxz 34 0.290716 1 Pr dxz
Vector 46 Occ=0.000000D+00 E= 4.087144D-01
MO Center= -9.2D-02, 9.1D-04, -9.4D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.781588 1 Pr dxy 108 -1.066338 1 Pr gxyyy
110 -1.068123 1 Pr gxyzz 132 -1.028114 2 N py
103 -0.895400 1 Pr gxxxy 27 0.762010 1 Pr py
45 -0.614145 1 Pr dxy 30 0.504852 1 Pr py
51 -0.293766 1 Pr dxy 33 0.290974 1 Pr dxy
Vector 47 Occ=0.000000D+00 E= 4.150788D-01
MO Center= 1.3D-01, -2.0D-03, 7.1D-05, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 12.827154 1 Pr px 130 -9.725453 2 N s
56 5.279881 1 Pr dxx 126 -4.268968 2 N s
95 -3.924051 1 Pr fxyy 97 -3.924731 1 Pr fxzz
131 3.536390 2 N px 9 3.348575 1 Pr s
92 -3.261978 1 Pr fxxx 29 1.829841 1 Pr px
Vector 48 Occ=0.000000D+00 E= 4.692478D-01
MO Center= 4.6D-01, 8.9D-04, 7.4D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 7.533923 1 Pr px 130 -3.644361 2 N s
92 -3.545985 1 Pr fxxx 9 -3.488328 1 Pr s
95 -2.637034 1 Pr fxyy 97 -2.643419 1 Pr fxzz
61 2.377867 1 Pr dzz 59 2.356258 1 Pr dyy
56 2.166340 1 Pr dxx 131 1.689661 2 N px
Vector 49 Occ=0.000000D+00 E= 6.146910D-01
MO Center= -2.2D-02, -1.1D-04, 3.3D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.728402 1 Pr fxyz 66 -1.026773 1 Pr fxyz
86 -0.724533 1 Pr fxyz 76 -0.458814 1 Pr fxyz
100 -0.311085 1 Pr fyzz 144 0.254450 2 N dyz
97 0.175362 1 Pr fxzz 95 -0.172155 1 Pr fxyy
98 0.103423 1 Pr fyyy 54 0.090475 1 Pr dyz
Vector 50 Occ=0.000000D+00 E= 6.153575D-01
MO Center= -2.1D-02, 3.4D-04, -3.3D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.874502 1 Pr fxyy 97 -1.857980 1 Pr fxzz
65 -0.515222 1 Pr fxyy 67 0.515710 1 Pr fxzz
87 0.366849 1 Pr fxzz 85 -0.362810 1 Pr fxyy
96 0.348884 1 Pr fxyz 99 0.286037 1 Pr fyyz
75 -0.230296 1 Pr fxyy 77 0.231039 1 Pr fxzz
Vector 51 Occ=0.000000D+00 E= 6.312751D-01
MO Center= -1.7D-01, 5.4D-04, 1.5D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.442537 1 Pr fyyz 101 -0.788139 1 Pr fzzz
69 -0.644173 1 Pr fyyz 89 -0.459642 1 Pr fyyz
79 -0.283310 1 Pr fyyz 97 0.236568 1 Pr fxzz
71 0.213562 1 Pr fzzz 95 -0.190962 1 Pr fxyy
100 -0.176809 1 Pr fyzz 91 0.159174 1 Pr fzzz
Vector 52 Occ=0.000000D+00 E= 6.318633D-01
MO Center= -1.7D-01, -6.3D-04, -1.6D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.399671 1 Pr fyzz 98 -0.826193 1 Pr fyyy
70 -0.642888 1 Pr fyzz 90 -0.469514 1 Pr fyzz
96 0.469064 1 Pr fxyz 80 -0.284902 1 Pr fyzz
68 0.215600 1 Pr fyyy 99 0.185595 1 Pr fyyz
88 0.151435 1 Pr fyyy 66 -0.138830 1 Pr fxyz
Vector 53 Occ=0.000000D+00 E= 6.993757D-01
MO Center= -4.4D-01, -1.1D-03, 4.9D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 12.037316 1 Pr s 126 5.620957 2 N s
56 -5.354227 1 Pr dxx 59 -3.789464 1 Pr dyy
61 -3.789322 1 Pr dzz 92 -2.788766 1 Pr fxxx
127 -2.563581 2 N px 8 -1.913168 1 Pr s
10 -1.604575 1 Pr s 53 -1.307537 1 Pr dyy
Vector 54 Occ=0.000000D+00 E= 7.226208D-01
MO Center= 1.8D+00, -3.2D-04, -6.4D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.855250 2 N s 130 -5.154701 2 N s
9 3.523661 1 Pr s 122 -3.518942 2 N s
140 -2.017171 2 N dxx 143 -1.776296 2 N dyy
145 -1.776384 2 N dzz 29 1.189865 1 Pr px
92 0.878092 1 Pr fxxx 131 0.664340 2 N px
Vector 55 Occ=0.000000D+00 E= 7.410041D-01
MO Center= -9.4D-02, -1.9D-04, -2.0D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.294157 1 Pr fxxy 57 0.935569 1 Pr dxy
63 -0.620478 1 Pr fxxy 128 -0.586333 2 N py
24 -0.469857 1 Pr py 90 0.364067 1 Pr fyzz
100 -0.351449 1 Pr fyzz 88 0.348946 1 Pr fyyy
103 -0.328896 1 Pr gxxxy 98 -0.309433 1 Pr fyyy
Vector 56 Occ=0.000000D+00 E= 7.413830D-01
MO Center= -9.4D-02, 3.1D-04, 1.3D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.320060 1 Pr fxxz 58 0.934155 1 Pr dxz
64 -0.620538 1 Pr fxxz 129 -0.587296 2 N pz
25 -0.484419 1 Pr pz 91 0.369646 1 Pr fzzz
89 0.356734 1 Pr fyyz 104 -0.331905 1 Pr gxxxz
101 -0.301469 1 Pr fzzz 99 -0.265468 1 Pr fyyz
Vector 57 Occ=0.000000D+00 E= 7.735818D-01
MO Center= 1.9D-01, 3.7D-04, -7.0D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 9.433093 1 Pr py 98 -6.197809 1 Pr fyyy
100 -6.203293 1 Pr fyzz 93 -6.025351 1 Pr fxxy
24 3.408391 1 Pr py 83 -3.061462 1 Pr fxxy
88 -3.027080 1 Pr fyyy 90 -3.026153 1 Pr fyzz
21 2.440674 1 Pr py 18 -1.786757 1 Pr py
Vector 58 Occ=0.000000D+00 E= 7.747911D-01
MO Center= 2.0D-01, 1.7D-04, 1.6D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 9.404946 1 Pr pz 99 -6.182511 1 Pr fyyz
101 -6.188427 1 Pr fzzz 94 -6.006765 1 Pr fxxz
25 3.411867 1 Pr pz 84 -3.057446 1 Pr fxxz
89 -3.023446 1 Pr fyyz 91 -3.022605 1 Pr fzzz
22 2.435437 1 Pr pz 19 -1.785463 1 Pr pz
Vector 59 Occ=0.000000D+00 E= 8.412811D-01
MO Center= 1.5D+00, 6.3D-03, 5.8D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.741751 1 Pr py 98 -2.362750 1 Pr fyyy
100 -2.365278 1 Pr fyzz 128 -1.906885 2 N py
93 -1.447975 1 Pr fxxy 83 -1.043592 1 Pr fxxy
24 1.003527 1 Pr py 88 -0.987861 1 Pr fyyy
90 -0.987016 1 Pr fyzz 132 0.860414 2 N py
Vector 60 Occ=0.000000D+00 E= 8.415474D-01
MO Center= 1.5D+00, -7.0D-04, 7.5D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 3.804551 1 Pr pz 99 -2.404425 1 Pr fyyz
101 -2.406927 1 Pr fzzz 129 -1.902488 2 N pz
94 -1.488792 1 Pr fxxz 84 -1.065508 1 Pr fxxz
25 1.031106 1 Pr pz 89 -1.009996 1 Pr fyyz
91 -1.009294 1 Pr fzzz 133 0.856888 2 N pz
Vector 61 Occ=0.000000D+00 E= 8.418774D-01
MO Center= 1.2D+00, -5.4D-03, -7.1D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.684793 2 N s 127 -3.255529 2 N px
95 -2.828719 1 Pr fxyy 97 -2.830736 1 Pr fxzz
92 -2.764291 1 Pr fxxx 26 2.595413 1 Pr px
9 2.169838 1 Pr s 122 -1.439887 2 N s
102 -1.334426 1 Pr gxxxx 130 -1.246250 2 N s
Vector 62 Occ=0.000000D+00 E= 9.889256D-01
MO Center= 1.1D-01, -9.0D-05, 7.2D-05, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 21.752740 1 Pr px 95 -10.476337 1 Pr fxyy
97 -10.477693 1 Pr fxzz 130 -8.553365 2 N s
92 -7.375205 1 Pr fxxx 126 -7.144965 2 N s
56 5.393054 1 Pr dxx 82 -3.178666 1 Pr fxxx
85 -3.095581 1 Pr fxyy 87 -3.094428 1 Pr fxzz
Vector 63 Occ=0.000000D+00 E= 1.054446D+00
MO Center= -1.7D-01, -7.4D-05, 5.6D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 4.780921 1 Pr fxxx 26 -4.055641 1 Pr px
126 -3.088163 2 N s 23 -2.568063 1 Pr px
95 2.212365 1 Pr fxyy 97 2.216848 1 Pr fxzz
85 2.050882 1 Pr fxyy 87 2.050181 1 Pr fxzz
82 1.654343 1 Pr fxxx 105 1.249713 1 Pr gxxyy
Vector 64 Occ=0.000000D+00 E= 1.104668D+00
MO Center= 1.1D+00, -6.3D-05, 7.1D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.501922 1 Pr gxxyz 96 -1.526824 1 Pr fxyz
144 1.526434 2 N dyz 54 -0.384816 1 Pr dyz
60 -0.254809 1 Pr dyz 66 0.237140 1 Pr fxyz
86 0.117346 1 Pr fxyz 113 -0.113030 1 Pr gyyyz
105 -0.105661 1 Pr gxxyy 107 0.105143 1 Pr gxxzz
Vector 65 Occ=0.000000D+00 E= 1.104759D+00
MO Center= 1.1D+00, 1.3D-04, -6.7D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.248813 1 Pr gxxyy 107 -1.252315 1 Pr gxxzz
95 -0.777842 1 Pr fxyy 143 0.763792 2 N dyy
145 -0.762772 2 N dzz 97 0.750536 1 Pr fxzz
106 0.210737 1 Pr gxxyz 55 0.193091 1 Pr dzz
53 -0.192037 1 Pr dyy 96 -0.128777 1 Pr fxyz
Vector 66 Occ=0.000000D+00 E= 1.370664D+00
MO Center= 7.6D-01, 2.5D-05, -7.8D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -2.014451 1 Pr gxxxy 93 1.986528 1 Pr fxxy
141 1.576359 2 N dxy 51 1.455046 1 Pr dxy
128 -0.780254 2 N py 57 0.646719 1 Pr dxy
24 -0.564087 1 Pr py 27 -0.439012 1 Pr py
88 0.411172 1 Pr fyyy 90 0.408759 1 Pr fyzz
Vector 67 Occ=0.000000D+00 E= 1.370898D+00
MO Center= 7.6D-01, 2.8D-05, 1.1D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -2.019320 1 Pr gxxxz 94 1.984447 1 Pr fxxz
142 1.577534 2 N dxz 52 1.466151 1 Pr dxz
129 -0.780528 2 N pz 58 0.648802 1 Pr dxz
25 -0.561600 1 Pr pz 28 -0.435881 1 Pr pz
89 0.410397 1 Pr fyyz 91 0.408393 1 Pr fzzz
Vector 68 Occ=0.000000D+00 E= 1.460942D+00
MO Center= -1.5D-01, -1.0D-04, -5.6D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.556668 1 Pr gyyzz 115 1.642088 1 Pr gyzzz
113 -1.628881 1 Pr gyyyz 116 -0.690468 1 Pr gzzzz
112 -0.679520 1 Pr gyyyy 8 -0.425672 1 Pr s
55 0.223188 1 Pr dzz 50 0.212533 1 Pr dxx
53 0.205216 1 Pr dyy 7 -0.166101 1 Pr s
Vector 69 Occ=0.000000D+00 E= 1.460943D+00
MO Center= -1.5D-01, -1.2D-04, -5.6D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 -2.477306 1 Pr gyzzz 113 2.448987 1 Pr gyyyz
114 2.361917 1 Pr gyyzz 116 -0.456539 1 Pr gzzzz
112 -0.452595 1 Pr gyyyy 8 -0.282675 1 Pr s
55 0.145396 1 Pr dzz 50 0.141444 1 Pr dxx
53 0.138598 1 Pr dyy 109 -0.136649 1 Pr gxyyz
Vector 70 Occ=0.000000D+00 E= 1.465874D+00
MO Center= -1.4D-01, 4.3D-04, 1.1D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.260543 1 Pr gxyyz 111 -2.073354 1 Pr gxzzz
110 -0.507947 1 Pr gxyzz 108 0.173957 1 Pr gxyyy
114 0.092027 1 Pr gyyzz 112 -0.051821 1 Pr gyyyy
99 0.044801 1 Pr fyyz 115 -0.041625 1 Pr gyzzz
53 0.041204 1 Pr dyy 26 -0.031275 1 Pr px
Vector 71 Occ=0.000000D+00 E= 1.466047D+00
MO Center= -1.4D-01, 1.4D-04, 5.1D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 6.234677 1 Pr gxyzz 108 -2.099254 1 Pr gxyyy
109 0.513732 1 Pr gxyyz 111 -0.168406 1 Pr gxzzz
115 0.127842 1 Pr gyzzz 54 -0.061308 1 Pr dyz
100 0.056045 1 Pr fyzz 114 0.042320 1 Pr gyyzz
Vector 72 Occ=0.000000D+00 E= 1.574434D+00
MO Center= -1.2D-01, -3.8D-04, 2.2D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.609587 1 Pr dyz 113 -7.055213 1 Pr gyyyz
115 -7.053646 1 Pr gyzzz 106 -3.597134 1 Pr gxxyz
48 -1.329241 1 Pr dyz 60 0.935588 1 Pr dyz
36 -0.588721 1 Pr dyz 51 0.373319 1 Pr dxy
144 -0.372525 2 N dyz 108 -0.362303 1 Pr gxyyy
Vector 73 Occ=0.000000D+00 E= 1.574733D+00
MO Center= -1.2D-01, 4.7D-04, -2.7D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.381263 1 Pr dyy 55 -4.219299 1 Pr dzz
112 -3.591879 1 Pr gyyyy 116 3.453348 1 Pr gzzzz
107 1.940646 1 Pr gxxzz 105 -1.660410 1 Pr gxxyy
47 -0.670585 1 Pr dyy 49 0.657426 1 Pr dzz
54 0.623559 1 Pr dyz 113 -0.511170 1 Pr gyyyz
Vector 74 Occ=0.000000D+00 E= 1.596665D+00
MO Center= -1.2D-01, 1.5D-04, 1.5D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.187732 1 Pr dxz 109 -7.523894 1 Pr gxyyz
111 -7.541307 1 Pr gxzzz 104 -4.514751 1 Pr gxxxz
58 1.454864 1 Pr dxz 46 -1.239530 1 Pr dxz
34 -0.570861 1 Pr dxz 94 0.553398 1 Pr fxxz
142 0.460966 2 N dxz 51 -0.440632 1 Pr dxy
Vector 75 Occ=0.000000D+00 E= 1.597773D+00
MO Center= -1.2D-01, -5.1D-04, -1.3D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.200931 1 Pr dxy 108 -7.538435 1 Pr gxyyy
110 -7.560302 1 Pr gxyzz 103 -4.521273 1 Pr gxxxy
57 1.455494 1 Pr dxy 45 -1.241883 1 Pr dxy
33 -0.571638 1 Pr dxy 93 0.573588 1 Pr fxxy
141 0.464586 2 N dxy 52 0.440033 1 Pr dxz
Vector 76 Occ=0.000000D+00 E= 1.607969D+00
MO Center= 1.2D-01, 3.8D-04, 1.9D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.366320 1 Pr dxx 114 3.326206 1 Pr gyyzz
107 -3.137756 1 Pr gxxzz 105 -3.011530 1 Pr gxxyy
55 -1.977903 1 Pr dzz 116 1.781531 1 Pr gzzzz
53 -1.732835 1 Pr dyy 92 1.554031 1 Pr fxxx
112 1.546165 1 Pr gyyyy 130 -1.515214 2 N s
Vector 77 Occ=0.000000D+00 E= 1.625679D+00
MO Center= 2.7D-01, 1.3D-05, 9.6D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 9.156700 1 Pr gxxyz 54 -4.270400 1 Pr dyz
113 2.316066 1 Pr gyyyz 115 2.281531 1 Pr gyzzz
144 -1.009860 2 N dyz 96 0.754351 1 Pr fxyz
48 0.667137 1 Pr dyz 107 0.394047 1 Pr gxxzz
105 -0.382197 1 Pr gxxyy 60 -0.303732 1 Pr dyz
Vector 78 Occ=0.000000D+00 E= 1.625877D+00
MO Center= 2.7D-01, 1.8D-04, -7.5D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.672852 1 Pr gxxyy 107 -4.482207 1 Pr gxxzz
55 2.190497 1 Pr dzz 53 -2.083124 1 Pr dyy
116 -1.197418 1 Pr gzzzz 112 1.104341 1 Pr gyyyy
106 0.775552 1 Pr gxxyz 143 -0.506556 2 N dyy
145 0.502461 2 N dzz 97 -0.401224 1 Pr fxzz
Vector 79 Occ=0.000000D+00 E= 1.799031D+00
MO Center= 8.2D-01, -5.9D-05, 1.7D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.368315 2 N s 127 -5.011998 2 N px
9 4.623752 1 Pr s 92 -3.657945 1 Pr fxxx
102 -3.387109 1 Pr gxxxx 56 -3.223483 1 Pr dxx
105 -2.829047 1 Pr gxxyy 107 -2.816570 1 Pr gxxzz
122 -2.108781 2 N s 55 -1.950307 1 Pr dzz
Vector 80 Occ=0.000000D+00 E= 1.951957D+00
MO Center= -1.7D-01, 2.9D-05, -1.6D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.381083 1 Pr py 27 9.070372 1 Pr py
93 -8.077035 1 Pr fxxy 83 -7.966759 1 Pr fxxy
88 -7.997700 1 Pr fyyy 90 -7.992213 1 Pr fyzz
98 -7.920530 1 Pr fyyy 100 -7.923217 1 Pr fyzz
18 -4.919247 1 Pr py 21 3.646684 1 Pr py
Vector 81 Occ=0.000000D+00 E= 1.954256D+00
MO Center= -1.7D-01, 5.7D-05, -1.8D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 14.391529 1 Pr pz 28 9.065931 1 Pr pz
94 -8.077144 1 Pr fxxz 84 -7.982927 1 Pr fxxz
89 -8.006638 1 Pr fyyz 91 -8.000557 1 Pr fzzz
99 -7.918018 1 Pr fyyz 101 -7.920986 1 Pr fzzz
19 -4.921953 1 Pr pz 22 3.652554 1 Pr pz
Vector 82 Occ=0.000000D+00 E= 2.085046D+00
MO Center= 7.9D-01, -1.6D-03, -8.5D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 8.178799 1 Pr gxxxy 51 -5.237234 1 Pr dxy
93 2.759199 1 Pr fxxy 141 2.553908 2 N dxy
108 2.365140 1 Pr gxyyy 110 2.363754 1 Pr gxyzz
128 -1.513404 2 N py 45 0.957098 1 Pr dxy
104 0.953341 1 Pr gxxxz 24 0.821511 1 Pr py
Vector 83 Occ=0.000000D+00 E= 2.085443D+00
MO Center= 7.9D-01, 1.7D-04, 5.5D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 8.176016 1 Pr gxxxz 52 -5.230614 1 Pr dxz
94 2.749062 1 Pr fxxz 142 2.554395 2 N dxz
109 2.360844 1 Pr gxyyz 111 2.357691 1 Pr gxzzz
129 -1.514678 2 N pz 46 0.955194 1 Pr dxz
103 -0.953745 1 Pr gxxxy 25 0.851803 1 Pr pz
Vector 84 Occ=0.000000D+00 E= 2.094144D+00
MO Center= 1.1D+00, 1.4D-03, 1.8D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.551670 2 N s 92 4.154068 1 Pr fxxx
102 3.417706 1 Pr gxxxx 26 -3.213441 1 Pr px
143 -2.842305 2 N dyy 145 -2.841801 2 N dzz
23 -2.811308 1 Pr px 122 -2.760757 2 N s
140 -2.722272 2 N dxx 50 -2.581661 1 Pr dxx
Vector 85 Occ=0.000000D+00 E= 2.142023D+00
MO Center= 2.8D-01, -1.0D-04, 1.5D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 18.009007 1 Pr px 23 14.501454 1 Pr px
95 -11.967719 1 Pr fxyy 97 -11.960016 1 Pr fxzz
92 -9.799181 1 Pr fxxx 82 -8.765102 1 Pr fxxx
85 -7.943555 1 Pr fxyy 87 -7.956982 1 Pr fxzz
130 -6.049174 2 N s 17 -5.062733 1 Pr px
Vector 86 Occ=0.000000D+00 E= 2.248384D+00
MO Center= 5.7D-01, -1.5D-04, -6.7D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.718629 2 N s 26 -5.128145 1 Pr px
23 -4.727200 1 Pr px 102 -4.259936 1 Pr gxxxx
97 3.614817 1 Pr fxzz 95 3.570672 1 Pr fxyy
9 3.103451 1 Pr s 114 3.064371 1 Pr gyyzz
50 2.743113 1 Pr dxx 82 2.618755 1 Pr fxxx
Vector 87 Occ=0.000000D+00 E= 2.255190D+00
MO Center= -1.5D-01, 1.0D-03, 4.8D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.994564 1 Pr fyyz 99 -1.498806 1 Pr fyyz
69 -1.020644 1 Pr fyyz 91 -0.988226 1 Pr fzzz
79 -0.887470 1 Pr fyyz 87 -0.797741 1 Pr fxzz
126 -0.681776 2 N s 95 -0.615301 1 Pr fxyy
85 0.448095 1 Pr fxyy 101 0.437782 1 Pr fzzz
Vector 88 Occ=0.000000D+00 E= 2.255803D+00
MO Center= -1.6D-01, -9.2D-04, -5.1D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 2.922782 1 Pr fyzz 86 -1.606544 1 Pr fxyz
100 -1.377009 1 Pr fyzz 88 -0.989078 1 Pr fyyy
70 -0.982984 1 Pr fyzz 80 -0.849707 1 Pr fyzz
96 0.839728 1 Pr fxyz 66 0.534988 1 Pr fxyz
98 0.524714 1 Pr fyyy 76 0.460106 1 Pr fxyz
Vector 89 Occ=0.000000D+00 E= 2.273157D+00
MO Center= -1.6D-01, -2.4D-04, 8.4D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.835340 1 Pr fxyz 96 -2.512151 1 Pr fxyz
66 -1.617783 1 Pr fxyz 76 -1.404394 1 Pr fxyz
90 0.919516 1 Pr fyzz 106 -0.488918 1 Pr gxxyz
100 -0.409171 1 Pr fyzz 88 -0.383247 1 Pr fyyy
70 -0.311519 1 Pr fyzz 83 0.274553 1 Pr fxxy
Vector 90 Occ=0.000000D+00 E= 2.274152D+00
MO Center= -1.6D-01, 9.1D-04, -6.9D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.507572 1 Pr fxyy 87 -2.431573 1 Pr fxzz
97 1.332088 1 Pr fxzz 95 -1.233198 1 Pr fxyy
65 -0.827286 1 Pr fxyy 67 0.825617 1 Pr fxzz
89 -0.819830 1 Pr fyyz 77 0.721724 1 Pr fxzz
75 -0.713910 1 Pr fxyy 99 0.421429 1 Pr fyyz
Vector 91 Occ=0.000000D+00 E= 2.318764D+00
MO Center= -2.1D-01, -6.5D-04, -2.3D-03, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.446888 1 Pr fxxy 93 -2.223458 1 Pr fxxy
103 -1.269207 1 Pr gxxxy 63 -1.054757 1 Pr fxxy
90 -0.902512 1 Pr fyzz 73 -0.897331 1 Pr fxxy
100 0.876790 1 Pr fyzz 98 0.749062 1 Pr fyyy
88 -0.635515 1 Pr fyyy 27 -0.541328 1 Pr py
Vector 92 Occ=0.000000D+00 E= 2.319736D+00
MO Center= -2.1D-01, 2.8D-04, 1.8D-03, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.423132 1 Pr fxxz 94 -2.241130 1 Pr fxxz
104 -1.257121 1 Pr gxxxz 64 -1.056141 1 Pr fxxz
74 -0.902521 1 Pr fxxz 91 -0.785872 1 Pr fzzz
101 0.785320 1 Pr fzzz 99 0.678966 1 Pr fyyz
89 -0.563521 1 Pr fyyz 52 0.521623 1 Pr dxz
Vector 93 Occ=0.000000D+00 E= 2.515991D+00
MO Center= 4.8D-01, 1.8D-05, 1.4D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.788665 1 Pr px 85 -3.032596 1 Pr fxyy
87 -3.045920 1 Pr fxzz 140 -1.646932 2 N dxx
127 1.597797 2 N px 92 -0.816982 1 Pr fxxx
50 0.645340 1 Pr dxx 102 0.585772 1 Pr gxxxx
67 0.569891 1 Pr fxzz 65 0.565253 1 Pr fxyy
Vector 94 Occ=0.000000D+00 E= 2.874818D+00
MO Center= -1.2D-01, -1.7D-05, 2.0D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.776154 1 Pr s 102 -5.757026 1 Pr gxxxx
126 5.570342 2 N s 105 -5.458164 1 Pr gxxyy
107 -5.432074 1 Pr gxxzz 26 -5.059088 1 Pr px
114 -3.842626 1 Pr gyyzz 50 3.431571 1 Pr dxx
44 -3.365597 1 Pr dxx 47 -2.866013 1 Pr dyy
Vector 95 Occ=0.000000D+00 E= 3.919945D+00
MO Center= 1.6D+00, 1.4D-05, 1.1D-05, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 -1.623187 2 N py 103 1.613969 1 Pr gxxxy
120 1.290268 2 N py 51 -1.034367 1 Pr dxy
128 0.732974 2 N py 21 0.644109 1 Pr py
24 0.618269 1 Pr py 88 -0.510158 1 Pr fyyy
90 -0.511070 1 Pr fyzz 83 -0.459597 1 Pr fxxy
Vector 96 Occ=0.000000D+00 E= 3.920037D+00
MO Center= 1.6D+00, -2.5D-06, 2.4D-06, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -1.623192 2 N pz 104 1.614236 1 Pr gxxxz
121 1.290255 2 N pz 52 -1.034483 1 Pr dxz
129 0.732929 2 N pz 22 0.643330 1 Pr pz
25 0.617901 1 Pr pz 89 -0.509500 1 Pr fyyz
91 -0.510242 1 Pr fzzz 84 -0.458929 1 Pr fxxz
Vector 97 Occ=0.000000D+00 E= 4.172664D+00
MO Center= -1.5D-01, -3.4D-04, -1.5D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 20.443960 1 Pr py 21 18.192713 1 Pr py
83 -16.375931 1 Pr fxxy 88 -16.359748 1 Pr fyyy
90 -16.356176 1 Pr fyzz 18 -10.730777 1 Pr py
98 -6.831155 1 Pr fyyy 100 -6.832311 1 Pr fyzz
27 6.698958 1 Pr py 93 -6.703611 1 Pr fxxy
Vector 98 Occ=0.000000D+00 E= 4.176244D+00
MO Center= -1.6D-01, 2.3D-04, 1.6D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 20.441352 1 Pr pz 22 18.214632 1 Pr pz
84 -16.386936 1 Pr fxxz 89 -16.365574 1 Pr fyyz
91 -16.361517 1 Pr fzzz 19 -10.742493 1 Pr pz
99 -6.828220 1 Pr fyyz 101 -6.829549 1 Pr fzzz
28 6.696129 1 Pr pz 94 -6.699272 1 Pr fxxz
Vector 99 Occ=0.000000D+00 E= 4.241395D+00
MO Center= 2.8D-01, 1.5D-04, -2.1D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 21.407649 1 Pr px 20 17.417736 1 Pr px
82 -16.891790 1 Pr fxxx 85 -16.847330 1 Pr fxyy
87 -16.849294 1 Pr fxzz 26 12.405527 1 Pr px
17 -10.990732 1 Pr px 95 -9.829275 1 Pr fxyy
97 -9.828434 1 Pr fxzz 92 -7.861955 1 Pr fxxx
Vector 100 Occ=0.000000D+00 E= 4.412827D+00
MO Center= -1.5D-01, -1.8D-04, 2.5D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 20.754740 1 Pr dyz 106 -12.721702 1 Pr gxxyz
113 -12.676841 1 Pr gyyyz 115 -12.676600 1 Pr gyzzz
48 -8.410675 1 Pr dyz 42 1.795262 1 Pr dyz
51 0.821646 1 Pr dxy 36 0.705662 1 Pr dyz
103 -0.520920 1 Pr gxxxy 108 -0.501931 1 Pr gxyyy
Vector 101 Occ=0.000000D+00 E= 4.413084D+00
MO Center= -1.5D-01, 4.3D-04, -2.0D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 10.659658 1 Pr dyy 55 -10.044892 1 Pr dzz
107 6.548531 1 Pr gxxzz 112 -6.506263 1 Pr gyyyy
105 -6.142327 1 Pr gxxyy 116 6.139724 1 Pr gzzzz
47 -4.299429 1 Pr dyy 49 4.091142 1 Pr dzz
52 1.128514 1 Pr dxz 41 0.921160 1 Pr dyy
Vector 102 Occ=0.000000D+00 E= 4.458193D+00
MO Center= -1.0D-01, 2.4D-04, -1.6D-03, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 21.292589 1 Pr dxz 104 -13.469556 1 Pr gxxxz
109 -12.995241 1 Pr gxyyz 111 -12.995241 1 Pr gxzzz
46 -8.511340 1 Pr dxz 40 1.799926 1 Pr dxz
51 -0.800195 1 Pr dxy 34 0.693402 1 Pr dxz
53 -0.606820 1 Pr dyy 58 0.549848 1 Pr dxz
Vector 103 Occ=0.000000D+00 E= 4.460082D+00
MO Center= -1.1D-01, -3.6D-03, -9.4D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.303897 1 Pr dxy 103 -13.475048 1 Pr gxxxy
108 -13.001868 1 Pr gxyyy 110 -13.001988 1 Pr gxyzz
45 -8.517349 1 Pr dxy 39 1.802001 1 Pr dxy
52 0.798274 1 Pr dxz 54 -0.794774 1 Pr dyz
33 0.693673 1 Pr dxy 57 0.550448 1 Pr dxy
Vector 104 Occ=0.000000D+00 E= 4.480779D+00
MO Center= -2.7D-01, 3.2D-03, 2.2D-03, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 11.413425 1 Pr dxx 23 10.652032 1 Pr px
85 -8.289953 1 Pr fxyy 87 -8.291854 1 Pr fxzz
82 -8.076105 1 Pr fxxx 20 7.845950 1 Pr px
102 -7.675100 1 Pr gxxxx 114 6.638431 1 Pr gyyzz
26 6.151717 1 Pr px 55 -6.173020 1 Pr dzz
Vector 105 Occ=0.000000D+00 E= 4.826394D+00
MO Center= 1.3D+00, -8.7D-06, -2.5D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.235958 1 Pr px 102 2.587477 1 Pr gxxxx
123 2.591173 2 N px 140 -2.009955 2 N dxx
126 -1.897278 2 N s 26 1.689843 1 Pr px
127 1.649528 2 N px 92 1.510896 1 Pr fxxx
95 -1.514923 1 Pr fxyy 97 -1.514595 1 Pr fxzz
Vector 106 Occ=0.000000D+00 E= 4.849193D+00
MO Center= 1.7D+00, 1.9D-06, 9.8D-06, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.958025 2 N dyz 144 -1.025945 2 N dyz
106 0.596283 1 Pr gxxyz 96 0.486086 1 Pr fxyz
86 -0.127140 1 Pr fxyz 60 0.094537 1 Pr dyz
137 -0.094118 2 N dyy 139 0.094131 2 N dzz
113 -0.077513 1 Pr gyyyz 115 -0.077556 1 Pr gyzzz
Vector 107 Occ=0.000000D+00 E= 4.849198D+00
MO Center= 1.7D+00, 4.7D-06, -3.2D-06, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.979052 2 N dyy 139 -0.978974 2 N dzz
143 -0.512945 2 N dyy 145 0.513007 2 N dzz
105 0.297690 1 Pr gxxyy 107 -0.298599 1 Pr gxxzz
95 0.243511 1 Pr fxyy 97 -0.242632 1 Pr fxzz
138 0.188249 2 N dyz 144 -0.098637 2 N dyz
Vector 108 Occ=0.000000D+00 E= 5.069407D+00
MO Center= 1.7D+00, 8.8D-07, 6.1D-06, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.755215 1 Pr dxz 104 -2.593374 1 Pr gxxxz
136 1.902379 2 N dxz 109 -1.738661 1 Pr gxyyz
111 -1.738750 1 Pr gxzzz 94 -1.589845 1 Pr fxxz
142 -1.581445 2 N dxz 25 1.352236 1 Pr pz
22 1.096321 1 Pr pz 84 -1.087238 1 Pr fxxz
Vector 109 Occ=0.000000D+00 E= 5.069419D+00
MO Center= 1.7D+00, 7.8D-06, -6.2D-06, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.765259 1 Pr dxy 103 -2.599640 1 Pr gxxxy
135 1.902268 2 N dxy 108 -1.744761 1 Pr gxyyy
110 -1.744871 1 Pr gxyzz 93 -1.590463 1 Pr fxxy
141 -1.581459 2 N dxy 24 1.353542 1 Pr py
21 1.097442 1 Pr py 83 -1.088004 1 Pr fxxy
Vector 110 Occ=0.000000D+00 E= 5.375411D+00
MO Center= 1.4D+00, -1.1D-05, 7.5D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.057739 2 N s 50 3.827811 1 Pr dxx
102 -3.219608 1 Pr gxxxx 114 2.779799 1 Pr gyyzz
55 -2.527936 1 Pr dzz 53 -2.495508 1 Pr dyy
105 -2.250768 1 Pr gxxyy 107 -2.231189 1 Pr gxxzz
20 1.897565 1 Pr px 127 -1.906808 2 N px
Vector 111 Occ=0.000000D+00 E= 6.918555D+00
MO Center= -1.6D-01, 9.5D-05, -1.2D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.787722 1 Pr fxyz 80 -2.782590 1 Pr fyzz
86 -2.432191 1 Pr fxyz 66 -2.368760 1 Pr fxyz
90 1.840930 1 Pr fyzz 70 1.751737 1 Pr fyzz
78 1.007647 1 Pr fyyy 96 0.790415 1 Pr fxyz
68 -0.623970 1 Pr fyyy 88 -0.576554 1 Pr fyyy
Vector 112 Occ=0.000000D+00 E= 6.918882D+00
MO Center= -1.5D-01, -9.2D-05, 1.2D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 3.221895 1 Pr fyyz 69 -2.011304 1 Pr fyyz
89 -1.983944 1 Pr fyyz 75 1.552700 1 Pr fxyy
77 -1.521824 1 Pr fxzz 85 -0.992210 1 Pr fxyy
81 -0.977157 1 Pr fzzz 87 0.981995 1 Pr fxzz
65 -0.969405 1 Pr fxyy 67 0.953321 1 Pr fxzz
Vector 113 Occ=0.000000D+00 E= 6.934194D+00
MO Center= -1.6D-01, 8.1D-05, 1.7D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.216599 1 Pr fxyz 86 -2.704822 1 Pr fxyz
66 -2.639183 1 Pr fxyz 80 1.577716 1 Pr fyzz
73 1.437290 1 Pr fxxy 78 -1.002099 1 Pr fyyy
70 -0.991986 1 Pr fyzz 90 -0.994917 1 Pr fyzz
83 -0.951460 1 Pr fxxy 63 -0.888115 1 Pr fxxy
Vector 114 Occ=0.000000D+00 E= 6.935378D+00
MO Center= -1.6D-01, 5.3D-05, -1.6D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.374966 1 Pr fxyy 77 -2.379036 1 Pr fxzz
79 -1.888474 1 Pr fyyz 85 -1.557904 1 Pr fxyy
65 -1.489955 1 Pr fxyy 67 1.485814 1 Pr fxzz
87 1.491411 1 Pr fxzz 89 1.259631 1 Pr fyyz
76 -1.231771 1 Pr fxyz 69 1.188325 1 Pr fyyz
Vector 115 Occ=0.000000D+00 E= 6.956796D+00
MO Center= -1.6D-01, -1.6D-04, -7.5D-04, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.547657 1 Pr fxxy 83 -2.324125 1 Pr fxxy
63 -2.193582 1 Pr fxxy 80 -1.884127 1 Pr fyzz
76 -1.608373 1 Pr fxyz 90 1.245110 1 Pr fyzz
70 1.179823 1 Pr fyzz 86 1.030279 1 Pr fxyz
66 1.008196 1 Pr fxyz 93 0.859737 1 Pr fxxy
Vector 116 Occ=0.000000D+00 E= 6.958069D+00
MO Center= -1.6D-01, 7.5D-05, 6.0D-04, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.673814 1 Pr fxxz 84 -2.292761 1 Pr fxxz
64 -2.259398 1 Pr fxxz 81 -1.135783 1 Pr fzzz
94 0.911916 1 Pr fxxz 91 0.883613 1 Pr fzzz
71 0.722473 1 Pr fzzz 77 0.703777 1 Pr fxzz
75 -0.688704 1 Pr fxyy 85 0.444863 1 Pr fxyy
Vector 117 Occ=0.000000D+00 E= 7.280379D+00
MO Center= -1.7D-02, 7.3D-06, 9.7D-05, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -3.754504 1 Pr fxyy 87 -3.768863 1 Pr fxzz
23 3.475463 1 Pr px 77 2.157202 1 Pr fxzz
75 2.134520 1 Pr fxyy 20 1.874330 1 Pr px
72 -1.881790 1 Pr fxxx 17 -1.472588 1 Pr px
67 -1.410152 1 Pr fxzz 65 -1.395740 1 Pr fxyy
Vector 118 Occ=0.000000D+00 E= 7.936792D+00
MO Center= -2.1D-01, -1.4D-04, -6.7D-06, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.503000 1 Pr s 105 -5.232923 1 Pr gxxyy
107 -5.211574 1 Pr gxxzz 44 -4.770242 1 Pr dxx
47 -4.363120 1 Pr dyy 49 -4.343091 1 Pr dzz
114 -4.118592 1 Pr gyyzz 20 3.853143 1 Pr px
102 -3.565331 1 Pr gxxxx 50 3.032215 1 Pr dxx
Vector 119 Occ=0.000000D+00 E= 8.432901D+00
MO Center= -1.5D-01, 1.4D-04, -6.4D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 40.448439 1 Pr py 18 -23.026708 1 Pr py
83 -20.880936 1 Pr fxxy 88 -20.867132 1 Pr fyyy
90 -20.861517 1 Pr fyzz 24 18.383755 1 Pr py
73 -5.169863 1 Pr fxxy 78 -5.180908 1 Pr fyyy
80 -5.189537 1 Pr fyzz 98 -4.972518 1 Pr fyyy
Vector 120 Occ=0.000000D+00 E= 8.438994D+00
MO Center= -1.5D-01, 3.1D-05, -1.6D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 40.440608 1 Pr pz 19 -23.012707 1 Pr pz
84 -20.884470 1 Pr fxxz 89 -20.861523 1 Pr fyyz
91 -20.854999 1 Pr fzzz 25 18.375403 1 Pr pz
81 -5.193289 1 Pr fzzz 74 -5.159010 1 Pr fxxz
79 -5.183320 1 Pr fyyz 99 -4.970110 1 Pr fyyz
Vector 121 Occ=0.000000D+00 E= 8.587648D+00
MO Center= -5.7D-02, -4.8D-05, 2.1D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 42.032952 1 Pr px 17 -24.588846 1 Pr px
82 -22.792501 1 Pr fxxx 85 -22.676642 1 Pr fxyy
87 -22.678827 1 Pr fxzz 23 20.657390 1 Pr px
26 9.034637 1 Pr px 95 -7.337586 1 Pr fxyy
97 -7.336855 1 Pr fxzz 92 -6.780477 1 Pr fxxx
Vector 122 Occ=0.000000D+00 E= 1.114703D+01
MO Center= -1.5D-01, -9.5D-05, 2.2D-04, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 16.879225 1 Pr dyz 48 -10.007086 1 Pr dyz
106 -9.860720 1 Pr gxxyz 113 -9.844896 1 Pr gyyyz
115 -9.844951 1 Pr gyzzz 42 7.599695 1 Pr dyz
36 -3.373486 1 Pr dyz 51 1.809972 1 Pr dxy
53 -1.421930 1 Pr dyy 55 1.410044 1 Pr dzz
Vector 123 Occ=0.000000D+00 E= 1.114712D+01
MO Center= -1.5D-01, 9.4D-05, -3.5D-04, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 8.701320 1 Pr dyy 55 -8.049815 1 Pr dzz
47 -5.132179 1 Pr dyy 107 5.130738 1 Pr gxxzz
112 -5.066916 1 Pr gyyyy 49 4.799017 1 Pr dzz
116 4.703287 1 Pr gzzzz 105 -4.655155 1 Pr gxxyy
41 3.904823 1 Pr dyy 43 -3.637283 1 Pr dzz
Vector 124 Occ=0.000000D+00 E= 1.117391D+01
MO Center= -1.5D-01, 1.8D-05, 2.8D-04, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 17.538945 1 Pr dxz 104 -10.480289 1 Pr gxxxz
46 -10.266106 1 Pr dxz 109 -10.244267 1 Pr gxyyz
111 -10.244262 1 Pr gxzzz 40 7.706983 1 Pr dxz
34 -3.404149 1 Pr dxz 53 -1.341990 1 Pr dyy
55 1.209868 1 Pr dzz 47 0.790214 1 Pr dyy
Vector 125 Occ=0.000000D+00 E= 1.117693D+01
MO Center= -1.5D-01, 4.2D-05, -1.2D-04, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.640067 1 Pr dxy 103 -10.540680 1 Pr gxxxy
45 -10.325721 1 Pr dxy 108 -10.303262 1 Pr gxyyy
110 -10.303242 1 Pr gxyzz 39 7.752308 1 Pr dxy
33 -3.424315 1 Pr dxy 54 -1.770818 1 Pr dyz
48 1.050262 1 Pr dyz 106 1.034494 1 Pr gxxyz
Vector 126 Occ=0.000000D+00 E= 1.127590D+01
MO Center= -1.4D-01, -2.9D-05, -2.2D-05, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 11.128725 1 Pr dxx 102 -7.030703 1 Pr gxxxx
44 -6.565026 1 Pr dxx 114 6.052615 1 Pr gyyzz
55 -5.894014 1 Pr dzz 53 -4.848620 1 Pr dyy
38 4.601654 1 Pr dxx 105 -4.071765 1 Pr gxxyy
107 -3.461186 1 Pr gxxzz 116 3.331337 1 Pr gzzzz
Vector 127 Occ=0.000000D+00 E= 1.273275D+01
MO Center= 1.7D+00, -7.8D-08, 1.3D-07, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.227396 2 N s 126 5.451369 2 N s
134 -3.194289 2 N dxx 137 -3.208224 2 N dyy
139 -3.208225 2 N dzz 143 -2.336323 2 N dyy
145 -2.336326 2 N dzz 140 -2.222748 2 N dxx
118 -1.853056 2 N s 130 -1.135682 2 N s
Vector 128 Occ=0.000000D+00 E= 1.837486D+01
MO Center= -1.5D-01, 2.8D-06, 2.6D-06, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 23.731347 1 Pr py 73 -17.807208 1 Pr fxxy
78 -17.809137 1 Pr fyyy 80 -17.808669 1 Pr fyzz
21 15.814845 1 Pr py 83 -10.871889 1 Pr fxxy
88 -10.866984 1 Pr fyyy 90 -10.867307 1 Pr fyzz
24 10.008606 1 Pr py 15 9.807737 1 Pr py
Vector 129 Occ=0.000000D+00 E= 1.838476D+01
MO Center= -1.5D-01, -1.6D-07, -3.7D-06, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 23.737396 1 Pr pz 74 -17.806267 1 Pr fxxz
79 -17.807593 1 Pr fyyz 81 -17.807128 1 Pr fzzz
22 15.803699 1 Pr pz 84 -10.865918 1 Pr fxxz
89 -10.861467 1 Pr fyyz 91 -10.861791 1 Pr fzzz
25 10.004008 1 Pr pz 16 9.807700 1 Pr pz
Vector 130 Occ=0.000000D+00 E= 1.847125D+01
MO Center= -1.6D-01, -2.0D-07, 2.4D-06, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 22.821356 1 Pr px 72 -18.144121 1 Pr fxxx
75 -18.143669 1 Pr fxyy 77 -18.143754 1 Pr fxzz
20 17.458818 1 Pr px 82 -12.284394 1 Pr fxxx
85 -12.278577 1 Pr fxyy 87 -12.278508 1 Pr fxzz
23 11.544916 1 Pr px 14 9.913927 1 Pr px
Vector 131 Occ=0.000000D+00 E= 2.460929D+01
MO Center= -1.5D-01, -4.6D-08, -5.5D-08, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 31.749411 1 Pr s 4 -21.526916 1 Pr s
32 -12.184449 1 Pr dxx 35 -12.142634 1 Pr dyy
37 -12.142081 1 Pr dzz 3 10.653517 1 Pr s
8 6.009696 1 Pr s 7 4.260925 1 Pr s
2 -4.168867 1 Pr s 44 -4.118118 1 Pr dxx
Vector 132 Occ=0.000000D+00 E= 4.948848D+01
MO Center= 1.7D+00, 1.7D-08, 3.5D-08, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.938749 2 N s 122 5.423742 2 N s
118 -4.334425 2 N s 117 2.613326 2 N s
137 -2.476540 2 N dyy 139 -2.476539 2 N dzz
134 -2.450929 2 N dxx 143 -2.359910 2 N dyy
145 -2.359910 2 N dzz 140 -2.305084 2 N dxx
Vector 133 Occ=0.000000D+00 E= 6.244983D+01
MO Center= -1.5D-01, 4.7D-06, 2.7D-07, r^2= 9.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 22.851967 1 Pr py 73 -10.458477 1 Pr fxxy
78 -10.459187 1 Pr fyyy 80 -10.459228 1 Pr fyzz
15 8.520054 1 Pr py 24 3.228664 1 Pr py
12 3.086435 1 Pr py 83 -2.649420 1 Pr fxxy
88 -2.647519 1 Pr fyyy 90 -2.647499 1 Pr fyzz
Vector 134 Occ=0.000000D+00 E= 6.246109D+01
MO Center= -1.5D-01, -3.9D-07, 9.0D-06, r^2= 9.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 22.846505 1 Pr pz 74 -10.455579 1 Pr fxxz
79 -10.456363 1 Pr fyyz 81 -10.456376 1 Pr fzzz
16 8.518209 1 Pr pz 25 3.227515 1 Pr pz
13 3.085727 1 Pr pz 84 -2.648393 1 Pr fxxz
89 -2.646455 1 Pr fyyz 91 -2.646449 1 Pr fzzz
Vector 135 Occ=0.000000D+00 E= 6.249079D+01
MO Center= -1.5D-01, -3.3D-06, -7.9D-06, r^2= 9.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 22.634677 1 Pr px 72 -10.604485 1 Pr fxxx
75 -10.604220 1 Pr fxyy 77 -10.604189 1 Pr fxzz
14 8.584436 1 Pr px 23 3.763594 1 Pr px
82 -3.134990 1 Pr fxxx 85 -3.131988 1 Pr fxyy
87 -3.132005 1 Pr fxzz 11 3.096816 1 Pr px
Vector 136 Occ=0.000000D+00 E= 8.663694D+01
MO Center= -1.5D-01, -8.0D-07, -1.4D-06, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 35.150423 1 Pr s 4 -28.924141 1 Pr s
3 20.937421 1 Pr s 32 -11.457762 1 Pr dxx
35 -11.442423 1 Pr dyy 37 -11.442398 1 Pr dzz
2 -9.496219 1 Pr s 8 4.258505 1 Pr s
7 4.193765 1 Pr s 44 -2.637257 1 Pr dxx
Vector 137 Occ=0.000000D+00 E= 1.004215D+02
MO Center= -1.5D-01, 3.2D-08, 4.5D-07, r^2= 4.8D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 8.370594 1 Pr s 5 7.691497 1 Pr s
4 -7.081854 1 Pr s 2 -5.039737 1 Pr s
32 -2.254886 1 Pr dxx 35 -2.252531 1 Pr dyy
37 -2.252525 1 Pr dzz 1 1.179145 1 Pr s
6 -1.114654 1 Pr s 8 0.843248 1 Pr s
Vector 138 Occ=0.000000D+00 E= 1.574137D+02
MO Center= -1.5D-01, 2.0D-07, 3.2D-07, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 36.543087 1 Pr px 14 -26.747659 1 Pr px
62 -24.305627 1 Pr fxxx 65 -24.305508 1 Pr fxyy
67 -24.305556 1 Pr fxzz 72 -15.498155 1 Pr fxxx
75 -15.498352 1 Pr fxyy 77 -15.498316 1 Pr fxzz
20 -9.617267 1 Pr px 19 7.186594 1 Pr pz
Vector 139 Occ=0.000000D+00 E= 1.574251D+02
MO Center= -1.5D-01, -1.9D-07, 2.5D-08, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 36.994987 1 Pr py 15 -27.077615 1 Pr py
63 -24.602763 1 Pr fxxy 68 -24.602832 1 Pr fyyy
70 -24.602811 1 Pr fyzz 73 -15.681410 1 Pr fxxy
78 -15.681387 1 Pr fyyy 80 -15.681403 1 Pr fyzz
21 -9.753343 1 Pr py 19 -5.130132 1 Pr pz
Vector 140 Occ=0.000000D+00 E= 1.574375D+02
MO Center= -1.5D-01, -1.8D-08, -1.6D-07, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 36.455613 1 Pr pz 16 -26.682521 1 Pr pz
64 -24.243918 1 Pr fxxz 69 -24.243918 1 Pr fyyz
71 -24.243913 1 Pr fzzz 74 -15.452782 1 Pr fxxz
79 -15.452813 1 Pr fyyz 81 -15.452816 1 Pr fzzz
22 -9.610990 1 Pr pz 17 -7.692319 1 Pr px
Vector 141 Occ=0.000000D+00 E= 2.467889D+02
MO Center= -1.5D-01, -3.3D-08, -4.3D-07, r^2= 3.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 21.424177 1 Pr s 5 21.368399 1 Pr s
4 -19.251877 1 Pr s 2 -11.836543 1 Pr s
32 -6.466962 1 Pr dxx 35 -6.459033 1 Pr dyy
37 -6.459021 1 Pr dzz 6 -2.704860 1 Pr s
8 2.546787 1 Pr s 7 2.378611 1 Pr s
Vector 142 Occ=0.000000D+00 E= 4.775728D+02
MO Center= -1.5D-01, 1.3D-09, -4.1D-08, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 22.945168 1 Pr s 5 17.102887 1 Pr s
2 -16.738574 1 Pr s 4 -15.771688 1 Pr s
32 -4.906909 1 Pr dxx 35 -4.900854 1 Pr dyy
37 -4.900854 1 Pr dzz 6 -3.184142 1 Pr s
8 2.082702 1 Pr s 7 1.798467 1 Pr s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 8 7 10 9 6
overlap 1.000 1.000 1.000 1.000 1.000 0.893 0.778 0.607 0.882 0.799
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 18 16 17 30 31
overlap 1.000 1.000 1.000 1.000 0.998 0.970 0.892 0.917 0.770 0.746
alpha 21 22 23 24 25 26 27 28 29 30
beta 19 23 24 22 20 21 25 26 27 28
overlap 0.993 0.883 0.818 0.875 0.905 0.893 0.941 0.898 0.978 0.979
alpha 31 32 33 34 35 36 37 38 39 40
beta 29 32 33 34 35 36 37 38 39 40
overlap 0.967 0.993 0.991 0.991 0.987 0.998 0.998 0.961 0.965 0.998
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 44 43 46 45 47 48 50 49
overlap 0.998 0.988 0.998 0.999 0.998 0.998 0.985 0.980 0.844 0.788
alpha 51 52 53 54 55 56 57 58 59 60
beta 52 51 53 54 56 55 57 58 61 59
overlap 0.794 0.851 0.981 0.979 0.945 0.945 0.998 0.998 0.994 0.998
alpha 61 62 63 64 65 66 67 68 69 70
beta 60 62 63 65 64 66 67 69 68 71
overlap 0.997 0.999 0.999 1.000 1.000 0.998 0.998 0.798 0.799 0.999
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 73 72 75 74 76 78 77 79 80
overlap 0.999 0.992 0.993 0.995 0.994 0.997 0.996 0.996 0.998 1.000
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 89 90 86 87 88
overlap 1.000 0.999 0.999 0.997 0.997 0.776 0.804 0.997 0.838 0.815
alpha 91 92 93 94 95 96 97 98 99 100
beta 92 91 93 94 95 96 97 98 99 101
overlap 0.973 0.967 0.999 1.000 0.999 0.999 1.000 1.000 1.000 0.994
alpha 101 102 103 104 105 106 107 108 109 110
beta 100 103 102 104 105 107 106 109 108 110
overlap 0.996 0.997 0.997 0.998 1.000 1.000 1.000 0.896 0.896 1.000
alpha 111 112 113 114 115 116 117 118 119 120
beta 113 114 112 111 116 115 117 118 119 120
overlap 0.723 0.779 0.869 0.887 0.841 0.801 1.000 1.000 1.000 1.000
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 123 122 125 124 126 127 128 129 130
overlap 1.000 0.945 0.952 0.984 0.979 0.998 1.000 1.000 1.000 1.000
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 134 133 135 136 137 140 139 138
overlap 1.000 1.000 0.999 1.000 1.000 1.000 1.000 0.992 0.999 0.992
alpha 141 142
beta 141 142
overlap 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 6.0054 (Exact = 6.0000)
center of mass
--------------
x = 0.02124196 y = -0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 -0.000000000000 0.000000000000
-0.000000000000 152.951281749105 0.000000000000
0.000000000000 0.000000000000 152.951281749105
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -17.000000 38.000000
1 1 0 0 -1.223373 -7.165352 -7.218959 13.160938
1 0 1 0 0.001311 -0.000313 0.001623 -0.000000
1 0 0 1 0.000615 0.000213 0.000402 0.000000
2 2 0 0 -34.642920 -63.158639 -44.615418 73.131137
2 1 1 0 -0.000578 -0.003925 0.003346 0.000000
2 1 0 1 -0.011619 -0.014423 0.002804 -0.000000
2 0 2 0 -28.868461 -19.151005 -9.717456 0.000000
2 0 1 1 0.000890 0.001748 -0.000858 -0.000000
2 0 0 2 -28.886081 -19.178278 -9.707804 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 38
Alpha electrons : 21
Beta electrons : 17
Charge : 0
Spin multiplicity: 5
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 145
number of shells: 38
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Pr 1.85 123 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=b3lyp formula=N1Pr1 charge=0 mult=5
charge = 0.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Pr -0.292001 -0.000000 0.000000 0.008274 0.000082 0.000035
2 N 3.173280 0.000000 -0.000000 -0.008274 -0.000082 -0.000035
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 2.51 |
----------------------------------------
| WALL | 0.02 | 2.98 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -571.71415412 -3.6D-03 0.00827 0.00478 0.05535 0.09586 2027.4
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=N1Pr1 charge=0 mult=5
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
Pr Def2-TZVP 27 116 10s7p5d4f1g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 38
Alpha electrons : 21
Beta electrons : 17
Charge : 0
Spin multiplicity: 5
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 145
number of shells: 38
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Pr 1.85 123 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
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.69298E-08
Largest S eigenvalue : 6.18987E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
9.69D-08 3.03D-06 6.19D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=N1Pr1 charge=0 mult=5
Time after variat. SCF: 2029.1
Time prior to 1st pass: 2029.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.22 62220668
Stack Space remaining (MW): 62.26 62257948
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -571.7135594589 -6.33D+02 6.22D-04 7.36D-03 2030.9
2.85D-04 3.88D-03
d= 0,ls=0.0,diis 2 -571.7139741743 -4.15D-04 2.71D-04 2.32D-04 2032.5
1.66D-04 1.76D-04
d= 0,ls=0.0,diis 3 -571.7137200450 2.54D-04 2.14D-04 8.69D-04 2034.3
1.59D-04 7.43D-04
d= 0,ls=0.0,diis 4 -571.7140321794 -3.12D-04 8.18D-05 9.43D-05 2035.9
4.24D-05 6.58D-05
d= 0,ls=0.0,diis 5 -571.7140619941 -2.98D-05 2.64D-05 2.82D-06 2037.6
6.59D-06 1.84D-06
d= 0,ls=0.0,diis 6 -571.7140628823 -8.88D-07 3.47D-05 3.15D-07 2039.4
4.72D-06 3.48D-07
d= 0,ls=0.0,diis 7 -571.7140633491 -4.67D-07 2.68D-05 7.15D-08 2041.0
1.57D-06 4.54D-08
d= 0,ls=0.0,diis 8 -571.7140635383 -1.89D-07 2.46D-05 6.81D-08 2042.6
6.36D-07 4.02D-08
d= 0,ls=0.0,diis 9 -571.7140636847 -1.46D-07 4.15D-05 5.85D-08 2044.3
1.08D-06 3.69D-08
d= 0,ls=0.0,diis 10 -571.7140638833 -1.99D-07 5.12D-05 5.24D-08 2046.0
1.45D-06 3.49D-08
d= 0,ls=0.0,diis 11 -571.7140640521 -1.69D-07 3.94D-05 4.69D-08 2047.7
1.31D-06 3.31D-08
d= 0,ls=0.0,diis 12 -571.7140641310 -7.89D-08 2.09D-05 4.50D-08 2049.5
7.82D-07 3.24D-08
d= 0,ls=0.0,diis 13 -571.7140641592 -2.82D-08 2.53D-05 4.40D-08 2051.2
8.55D-07 3.16D-08
d= 0,ls=0.0,diis 14 -571.7140641842 -2.50D-08 1.50D-05 4.34D-08 2052.9
4.86D-07 3.12D-08
d= 0,ls=0.0,diis 15 -571.7140642003 -1.61D-08 2.39D-05 4.30D-08 2054.6
7.28D-07 3.08D-08
d= 0,ls=0.0,diis 16 -571.7140642206 -2.04D-08 2.40D-05 4.27D-08 2056.3
8.25D-07 3.08D-08
d= 0,ls=0.0,diis 17 -571.7140642384 -1.77D-08 2.01D-05 4.24D-08 2058.0
5.91D-07 3.07D-08
d= 0,ls=0.0,diis 18 -571.7140642480 -9.67D-09 1.18D-05 4.22D-08 2059.8
2.91D-07 3.06D-08
d= 0,ls=0.0,diis 19 -571.7140642516 -3.56D-09 1.35D-05 4.21D-08 2061.5
3.70D-07 3.06D-08
d= 0,ls=0.0,diis 20 -571.7140642548 -3.23D-09 4.10D-06 4.20D-08 2063.2
1.24D-07 3.06D-08
Total DFT energy = -571.714064254844
One electron energy = -1087.108653504965
Coulomb energy = 493.141291899316
Exchange-Corr. energy = -39.248249677979
Nuclear repulsion energy = 61.501547028784
Numeric. integr. density = 37.999999610116
Total iterative time = 34.1s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.429737D+01
MO Center= 1.7D+00, 9.4D-08, -9.7D-09, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.558786 2 N s 118 0.458156 2 N s
126 0.038638 2 N s 122 0.026266 2 N s
Vector 2 Occ=1.000000D+00 E=-1.161641D+01
MO Center= -1.7D-01, 4.4D-06, 2.5D-06, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.107408 1 Pr s 4 -1.001670 1 Pr s
3 0.572712 1 Pr s 2 -0.200660 1 Pr s
7 0.163066 1 Pr s 6 0.081544 1 Pr s
8 0.074682 1 Pr s 55 -0.053760 1 Pr dzz
53 -0.053412 1 Pr dyy 50 -0.049138 1 Pr dxx
Vector 3 Occ=1.000000D+00 E=-8.352339D+00
MO Center= -1.7D-01, -1.1D-05, 2.2D-05, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.703491 1 Pr px 11 0.312594 1 Pr px
17 -0.102576 1 Pr px
Vector 4 Occ=1.000000D+00 E=-8.337462D+00
MO Center= -1.7D-01, 3.9D-07, -2.3D-05, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.700969 1 Pr py 12 0.311214 1 Pr py
18 -0.098467 1 Pr py 16 0.064692 1 Pr pz
13 0.028714 1 Pr pz
Vector 5 Occ=1.000000D+00 E=-8.331160D+00
MO Center= -1.7D-01, 9.0D-06, -3.8D-07, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.700997 1 Pr pz 13 0.311121 1 Pr pz
19 -0.098083 1 Pr pz 15 -0.064582 1 Pr py
12 -0.028671 1 Pr py
Vector 6 Occ=1.000000D+00 E=-4.436942D+00
MO Center= -1.7D-01, 8.4D-07, 6.3D-05, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.013185 1 Pr dxy 39 0.634321 1 Pr dxy
45 0.236671 1 Pr dxy 36 -0.174996 1 Pr dyz
42 -0.109134 1 Pr dyz 34 0.072691 1 Pr dxz
40 0.045527 1 Pr dxz 48 -0.041412 1 Pr dyz
Vector 7 Occ=1.000000D+00 E=-4.425836D+00
MO Center= -1.7D-01, -3.2D-05, -1.9D-04, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.927064 1 Pr dxz 40 0.581488 1 Pr dxz
37 0.250694 1 Pr dzz 46 0.216391 1 Pr dxz
35 -0.167085 1 Pr dyy 43 0.156932 1 Pr dzz
41 -0.104139 1 Pr dyy 32 -0.084404 1 Pr dxx
33 -0.067435 1 Pr dxy 49 0.059090 1 Pr dzz
Vector 8 Occ=1.000000D+00 E=-4.418245D+00
MO Center= -1.7D-01, -4.7D-05, 6.2D-05, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.507036 1 Pr dzz 32 -0.433070 1 Pr dxx
34 -0.375083 1 Pr dxz 43 0.318417 1 Pr dzz
38 -0.271665 1 Pr dxx 40 -0.235753 1 Pr dxz
36 -0.138955 1 Pr dyz 49 0.118484 1 Pr dzz
44 -0.099899 1 Pr dxx 42 -0.086993 1 Pr dyz
Vector 9 Occ=1.000000D+00 E=-4.415244D+00
MO Center= -1.7D-01, 6.1D-05, -2.4D-05, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.004102 1 Pr dyz 42 0.629488 1 Pr dyz
48 0.235555 1 Pr dyz 33 0.176398 1 Pr dxy
39 0.111046 1 Pr dxy 34 -0.088529 1 Pr dxz
37 0.065175 1 Pr dzz 40 -0.055667 1 Pr dxz
32 -0.048422 1 Pr dxx 43 0.040942 1 Pr dzz
Vector 10 Occ=1.000000D+00 E=-4.413001D+00
MO Center= -1.7D-01, 6.6D-06, 8.5D-05, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.564894 1 Pr dyy 32 -0.397216 1 Pr dxx
41 0.355349 1 Pr dyy 38 -0.249943 1 Pr dxx
34 0.219909 1 Pr dxz 37 -0.169342 1 Pr dzz
40 0.138517 1 Pr dxz 47 0.131352 1 Pr dyy
43 -0.105497 1 Pr dzz 44 -0.091148 1 Pr dxx
Vector 11 Occ=1.000000D+00 E=-1.616290D+00
MO Center= -1.6D-01, -8.5D-05, -4.8D-05, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.760468 1 Pr s 4 -0.531107 1 Pr s
8 -0.346985 1 Pr s 3 0.270224 1 Pr s
44 -0.194538 1 Pr dxx 47 -0.195011 1 Pr dyy
49 -0.194080 1 Pr dzz 50 -0.184420 1 Pr dxx
53 -0.172942 1 Pr dyy 55 -0.171543 1 Pr dzz
Vector 12 Occ=1.000000D+00 E=-9.541576D-01
MO Center= 2.0D-01, -6.5D-05, -6.0D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.438417 1 Pr px 14 0.367002 1 Pr px
20 0.358073 1 Pr px 122 0.237469 2 N s
11 0.129984 1 Pr px 26 0.109909 1 Pr px
126 0.108729 2 N s 17 0.099719 1 Pr px
118 -0.082779 2 N s 123 -0.078382 2 N px
Vector 13 Occ=1.000000D+00 E=-8.724019D-01
MO Center= -1.8D-01, 1.4D-04, 5.1D-04, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.538748 1 Pr py 21 0.460149 1 Pr py
15 0.428508 1 Pr py 12 0.151034 1 Pr py
27 0.113949 1 Pr py 18 0.102212 1 Pr py
25 0.049638 1 Pr pz 22 0.042402 1 Pr pz
16 0.039492 1 Pr pz 80 -0.027531 1 Pr fyzz
Vector 14 Occ=1.000000D+00 E=-8.699391D-01
MO Center= -1.8D-01, -1.6D-04, -5.6D-04, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.539254 1 Pr pz 22 0.459415 1 Pr pz
16 0.428051 1 Pr pz 13 0.150867 1 Pr pz
28 0.114578 1 Pr pz 19 0.101670 1 Pr pz
24 -0.049689 1 Pr py 21 -0.042327 1 Pr py
15 -0.039432 1 Pr py 81 -0.026731 1 Pr fzzz
Vector 15 Occ=1.000000D+00 E=-6.170463D-01
MO Center= 1.3D+00, 9.9D-05, 2.5D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.534417 2 N s 126 0.429236 2 N s
23 -0.284205 1 Pr px 20 -0.245494 1 Pr px
14 -0.213456 1 Pr px 118 -0.179674 2 N s
50 0.128442 1 Pr dxx 117 -0.116287 2 N s
5 0.105855 1 Pr s 53 -0.098270 1 Pr dyy
Vector 16 Occ=1.000000D+00 E=-2.832811D-01
MO Center= 1.1D+00, 8.0D-04, 1.8D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.375660 1 Pr dxx 123 -0.376593 2 N px
65 -0.333321 1 Pr fxyy 127 -0.296591 2 N px
119 -0.257369 2 N px 55 -0.226213 1 Pr dzz
53 -0.217863 1 Pr dyy 75 -0.210113 1 Pr fxyy
85 -0.209872 1 Pr fxyy 62 0.154841 1 Pr fxxx
Vector 17 Occ=1.000000D+00 E=-2.654865D-01
MO Center= 5.5D-01, -1.5D-02, -5.5D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.064265 1 Pr fxyz 76 0.684443 1 Pr fxyz
70 0.665281 1 Pr fyzz 86 0.536674 1 Pr fxyz
63 -0.454323 1 Pr fxxy 80 0.427277 1 Pr fyzz
90 0.352752 1 Pr fyzz 73 -0.295755 1 Pr fxxy
51 -0.272214 1 Pr dxy 83 -0.254886 1 Pr fxxy
Vector 18 Occ=1.000000D+00 E=-2.633563D-01
MO Center= 5.9D-01, 1.4D-02, 6.4D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.597664 1 Pr fxyy 67 -0.550114 1 Pr fxzz
64 -0.404054 1 Pr fxxz 75 0.385602 1 Pr fxyy
69 -0.362987 1 Pr fyyz 77 -0.353512 1 Pr fxzz
85 0.295063 1 Pr fxyy 87 -0.284718 1 Pr fxzz
52 -0.283025 1 Pr dxz 74 -0.263288 1 Pr fxxz
Vector 19 Occ=1.000000D+00 E=-2.509066D-01
MO Center= 5.2D-01, -4.2D-02, -6.4D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.638469 1 Pr fxyy 67 -0.572164 1 Pr fxzz
69 -0.487708 1 Pr fyyz 75 0.413146 1 Pr fxyy
77 -0.368904 1 Pr fxzz 52 0.342058 1 Pr dxz
66 -0.336234 1 Pr fxyz 85 0.320311 1 Pr fxyy
79 -0.315609 1 Pr fyyz 87 -0.296348 1 Pr fxzz
Vector 20 Occ=1.000000D+00 E=-2.494893D-01
MO Center= 5.3D-01, 4.3D-02, 5.3D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.083973 1 Pr fxyz 76 0.700011 1 Pr fxyz
70 0.595489 1 Pr fyzz 86 0.552443 1 Pr fxyz
80 0.382994 1 Pr fyzz 51 0.363732 1 Pr dxy
90 0.289624 1 Pr fyzz 96 0.256218 1 Pr fxyz
124 0.246020 2 N py 128 0.219400 2 N py
Vector 21 Occ=1.000000D+00 E=-1.432104D-01
MO Center= -8.5D-01, -1.1D-03, -1.8D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.793994 1 Pr s 26 -0.336558 1 Pr px
10 0.294049 1 Pr s 8 -0.216662 1 Pr s
50 -0.217393 1 Pr dxx 5 0.210140 1 Pr s
29 -0.201696 1 Pr px 4 -0.147673 1 Pr s
97 0.124696 1 Pr fxzz 95 0.123740 1 Pr fxyy
Vector 22 Occ=0.000000D+00 E=-7.963648D-02
MO Center= -4.1D-01, -2.2D-03, -1.3D-02, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.701357 1 Pr fxzz 65 0.695985 1 Pr fxyy
62 -0.466039 1 Pr fxxx 77 0.459564 1 Pr fxzz
75 0.455860 1 Pr fxyy 126 -0.408312 2 N s
56 0.358248 1 Pr dxx 87 0.355324 1 Pr fxzz
85 0.352372 1 Pr fxyy 69 0.321061 1 Pr fyyz
Vector 23 Occ=0.000000D+00 E=-6.700189D-02
MO Center= -4.1D-01, -2.0D-03, 3.7D-02, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.112130 1 Pr fxxz 74 0.736547 1 Pr fxxz
84 0.608265 1 Pr fxxz 69 -0.542169 1 Pr fyyz
52 -0.457585 1 Pr dxz 58 -0.445294 1 Pr dxz
79 -0.360421 1 Pr fyyz 94 0.354194 1 Pr fxxz
89 -0.307546 1 Pr fyyz 65 0.238366 1 Pr fxyy
Vector 24 Occ=0.000000D+00 E=-6.253367D-02
MO Center= -4.4D-01, -4.2D-04, -2.4D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.082352 1 Pr fxxy 73 0.719266 1 Pr fxxy
83 0.594478 1 Pr fxxy 51 -0.480733 1 Pr dxy
57 -0.476425 1 Pr dxy 68 -0.391016 1 Pr fyyy
93 0.349333 1 Pr fxxy 78 -0.258939 1 Pr fyyy
88 -0.225991 1 Pr fyyy 66 0.213210 1 Pr fxyz
Vector 25 Occ=0.000000D+00 E=-5.165170D-02
MO Center= -2.3D-01, 1.4D-02, 9.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.045796 1 Pr dyz 60 1.026940 1 Pr dyz
36 -0.277905 1 Pr dyz 70 0.219815 1 Pr fyzz
106 -0.191621 1 Pr gxxyz 113 -0.177012 1 Pr gyyyz
115 -0.176084 1 Pr gyzzz 66 -0.175066 1 Pr fxyz
96 -0.175082 1 Pr fxyz 48 0.156459 1 Pr dyz
Vector 26 Occ=0.000000D+00 E=-5.138736D-02
MO Center= -2.2D-01, -9.1D-03, -7.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -0.530146 1 Pr dzz 53 0.522566 1 Pr dyy
61 -0.519509 1 Pr dzz 59 0.514715 1 Pr dyy
69 -0.186468 1 Pr fyyz 54 0.156267 1 Pr dyz
60 0.153537 1 Pr dyz 37 0.141351 1 Pr dzz
35 -0.138400 1 Pr dyy 79 -0.123695 1 Pr fyyz
Vector 27 Occ=0.000000D+00 E=-3.762141D-02
MO Center= -5.3D-01, 2.4D-03, 1.5D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.926247 1 Pr py 57 -0.351901 1 Pr dxy
63 -0.343153 1 Pr fxxy 51 -0.256625 1 Pr dxy
24 -0.244861 1 Pr py 73 -0.224383 1 Pr fxxy
83 -0.173410 1 Pr fxxy 68 0.163874 1 Pr fyyy
21 -0.160704 1 Pr py 27 0.135782 1 Pr py
Vector 28 Occ=0.000000D+00 E=-3.749911D-02
MO Center= -5.6D-01, -6.5D-03, -1.3D-04, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.937858 1 Pr pz 58 -0.376284 1 Pr dxz
64 -0.296468 1 Pr fxxz 52 -0.277592 1 Pr dxz
25 -0.247986 1 Pr pz 69 0.242860 1 Pr fyyz
74 -0.192376 1 Pr fxxz 79 0.167359 1 Pr fyyz
22 -0.162579 1 Pr pz 84 -0.146051 1 Pr fxxz
Vector 29 Occ=0.000000D+00 E=-2.755221D-02
MO Center= -1.2D-01, 5.4D-03, -1.0D-01, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.385441 1 Pr fxyz 76 0.927054 1 Pr fxyz
70 -0.901327 1 Pr fyzz 86 0.776045 1 Pr fxyz
80 -0.605041 1 Pr fyzz 90 -0.513306 1 Pr fyzz
96 0.475852 1 Pr fxyz 100 -0.334552 1 Pr fyzz
68 0.226737 1 Pr fyyy 63 0.217427 1 Pr fxxy
Vector 30 Occ=0.000000D+00 E=-2.558641D-02
MO Center= -1.7D-01, -2.7D-03, 7.0D-02, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.894937 1 Pr fyyz 67 -0.666408 1 Pr fxzz
79 0.597065 1 Pr fyyz 65 0.516118 1 Pr fxyy
89 0.499874 1 Pr fyyz 77 -0.446695 1 Pr fxzz
87 -0.382142 1 Pr fxzz 71 -0.365122 1 Pr fzzz
9 0.348835 1 Pr s 75 0.344759 1 Pr fxyy
Vector 31 Occ=0.000000D+00 E=-1.130964D-02
MO Center= -1.1D+00, 2.6D-04, 3.7D-03, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.807006 1 Pr s 130 -1.677320 2 N s
29 1.474669 1 Pr px 10 -0.533328 1 Pr s
26 0.528863 1 Pr px 126 0.392382 2 N s
56 -0.360393 1 Pr dxx 67 0.281017 1 Pr fxzz
59 -0.277938 1 Pr dyy 61 -0.264133 1 Pr dzz
Vector 32 Occ=0.000000D+00 E= 2.464518D-02
MO Center= 3.0D-01, -6.6D-04, 3.3D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 6.861674 1 Pr s 10 -3.126815 1 Pr s
59 -1.233068 1 Pr dyy 61 -1.232772 1 Pr dzz
56 -1.225089 1 Pr dxx 50 -0.581077 1 Pr dxx
53 -0.400498 1 Pr dyy 55 -0.399455 1 Pr dzz
8 -0.368520 1 Pr s 29 -0.321481 1 Pr px
Vector 33 Occ=0.000000D+00 E= 5.566869D-02
MO Center= 2.3D-01, 6.8D-03, 1.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.113531 1 Pr dxy 51 0.908706 1 Pr dxy
30 0.864864 1 Pr py 27 -0.776361 1 Pr py
63 0.454462 1 Pr fxxy 132 -0.417933 2 N py
83 0.398529 1 Pr fxxy 100 0.369015 1 Pr fyzz
98 0.355365 1 Pr fyyy 128 -0.346725 2 N py
Vector 34 Occ=0.000000D+00 E= 5.637454D-02
MO Center= 2.2D-01, -5.9D-03, -1.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.126212 1 Pr dxz 52 0.909759 1 Pr dxz
31 0.863658 1 Pr pz 28 -0.785638 1 Pr pz
64 0.444249 1 Pr fxxz 133 -0.415032 2 N pz
84 0.393671 1 Pr fxxz 99 0.364331 1 Pr fyyz
101 0.364728 1 Pr fzzz 129 -0.348303 2 N pz
Vector 35 Occ=0.000000D+00 E= 8.820102D-02
MO Center= 6.6D-01, 4.1D-04, 2.0D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.239128 1 Pr s 130 -3.726897 2 N s
131 2.041852 2 N px 26 1.867468 1 Pr px
29 1.559278 1 Pr px 126 -1.034887 2 N s
56 1.024392 1 Pr dxx 10 -0.990801 1 Pr s
97 -0.548658 1 Pr fxzz 95 -0.537938 1 Pr fxyy
Vector 36 Occ=0.000000D+00 E= 1.520766D-01
MO Center= 1.9D+00, 6.6D-04, 1.7D-07, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.764829 2 N py 27 -0.842632 1 Pr py
30 -0.708607 1 Pr py 128 -0.513458 2 N py
93 0.442763 1 Pr fxxy 100 0.375425 1 Pr fyzz
98 0.370728 1 Pr fyyy 51 -0.341366 1 Pr dxy
57 -0.274631 1 Pr dxy 83 0.216169 1 Pr fxxy
Vector 37 Occ=0.000000D+00 E= 1.522173D-01
MO Center= 1.9D+00, 7.9D-05, -4.2D-04, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.767314 2 N pz 28 -0.829904 1 Pr pz
31 -0.713421 1 Pr pz 129 -0.512526 2 N pz
94 0.436739 1 Pr fxxz 101 0.367064 1 Pr fzzz
99 0.365145 1 Pr fyyz 52 -0.342399 1 Pr dxz
58 -0.281567 1 Pr dxz 84 0.212968 1 Pr fxxz
Vector 38 Occ=0.000000D+00 E= 1.641238D-01
MO Center= 9.6D-01, -2.9D-04, 8.7D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 7.378020 1 Pr s 130 -5.395149 2 N s
29 2.205338 1 Pr px 126 1.736731 2 N s
59 -1.616615 1 Pr dyy 61 -1.615950 1 Pr dzz
127 0.769879 2 N px 56 -0.557771 1 Pr dxx
53 -0.427974 1 Pr dyy 55 -0.428237 1 Pr dzz
Vector 39 Occ=0.000000D+00 E= 1.887484D-01
MO Center= 1.3D+00, -1.3D-03, -3.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.048531 1 Pr s 130 4.132757 2 N s
59 -3.457548 1 Pr dyy 61 -3.457845 1 Pr dzz
126 -3.001330 2 N s 56 -2.517958 1 Pr dxx
131 -2.314194 2 N px 10 -1.900144 1 Pr s
26 -1.182096 1 Pr px 53 -0.904124 1 Pr dyy
Vector 40 Occ=0.000000D+00 E= 1.952404D-01
MO Center= -1.0D-01, 1.2D-03, 1.1D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.222896 1 Pr py 93 -2.726072 1 Pr fxxy
98 -2.612615 1 Pr fyyy 100 -2.609607 1 Pr fyzz
30 -1.240579 1 Pr py 88 -1.156921 1 Pr fyyy
90 -1.153681 1 Pr fyzz 83 -1.089153 1 Pr fxxy
18 -0.741639 1 Pr py 28 0.615349 1 Pr pz
Vector 41 Occ=0.000000D+00 E= 1.957322D-01
MO Center= -9.9D-02, -5.5D-04, 1.9D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 6.230695 1 Pr pz 94 -2.731366 1 Pr fxxz
99 -2.615964 1 Pr fyyz 101 -2.615898 1 Pr fzzz
31 -1.237199 1 Pr pz 89 -1.158805 1 Pr fyyz
91 -1.157448 1 Pr fzzz 84 -1.091518 1 Pr fxxz
19 -0.742217 1 Pr pz 27 -0.615837 1 Pr py
Vector 42 Occ=0.000000D+00 E= 2.199827D-01
MO Center= -5.5D-01, 1.2D-05, -9.6D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 18.015442 1 Pr s 56 -4.439601 1 Pr dxx
26 4.303608 1 Pr px 130 -3.921997 2 N s
59 -3.869761 1 Pr dyy 61 -3.869378 1 Pr dzz
10 -3.132064 1 Pr s 131 2.146774 2 N px
95 -1.674562 1 Pr fxyy 97 -1.665586 1 Pr fxzz
Vector 43 Occ=0.000000D+00 E= 3.288250D-01
MO Center= -1.8D-01, 1.5D-04, 2.6D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.953832 1 Pr dyy 61 -0.954632 1 Pr dzz
112 -0.506655 1 Pr gyyyy 116 0.505843 1 Pr gzzzz
105 -0.500186 1 Pr gxxyy 107 0.497309 1 Pr gxxzz
47 -0.320087 1 Pr dyy 49 0.320318 1 Pr dzz
35 0.154288 1 Pr dyy 37 -0.154204 1 Pr dzz
Vector 44 Occ=0.000000D+00 E= 3.288861D-01
MO Center= -1.8D-01, 2.2D-04, -3.9D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.908301 1 Pr dyz 113 -1.012850 1 Pr gyyyz
115 -1.014087 1 Pr gyzzz 106 -0.993340 1 Pr gxxyz
48 -0.640443 1 Pr dyz 36 0.308470 1 Pr dyz
42 0.272312 1 Pr dyz 54 -0.269425 1 Pr dyz
96 -0.059063 1 Pr fxyz
Vector 45 Occ=0.000000D+00 E= 3.864240D-01
MO Center= -6.8D-02, 7.5D-04, 8.1D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.762115 1 Pr dxy 108 -1.035071 1 Pr gxyyy
110 -1.028219 1 Pr gxyzz 132 -1.025122 2 N py
103 -0.866051 1 Pr gxxxy 27 0.812999 1 Pr py
45 -0.611073 1 Pr dxy 30 0.491325 1 Pr py
51 -0.290916 1 Pr dxy 33 0.287980 1 Pr dxy
Vector 46 Occ=0.000000D+00 E= 3.876542D-01
MO Center= -7.0D-02, -2.7D-04, 5.4D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.758396 1 Pr dxz 109 -1.037481 1 Pr gxyyz
111 -1.036237 1 Pr gxzzz 133 -1.022122 2 N pz
104 -0.872819 1 Pr gxxxz 28 0.804738 1 Pr pz
46 -0.612036 1 Pr dxz 31 0.490669 1 Pr pz
34 0.288159 1 Pr dxz 52 -0.289161 1 Pr dxz
Vector 47 Occ=0.000000D+00 E= 3.965144D-01
MO Center= -2.9D-01, 2.6D-04, 2.9D-04, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.851235 1 Pr px 130 -8.191636 2 N s
56 4.405336 1 Pr dxx 9 4.249186 1 Pr s
126 -4.051249 2 N s 95 -2.911784 1 Pr fxyy
97 -2.917895 1 Pr fxzz 131 2.850792 2 N px
92 -2.011412 1 Pr fxxx 29 1.838664 1 Pr px
Vector 48 Occ=0.000000D+00 E= 4.284430D-01
MO Center= 8.2D-01, -9.6D-04, -2.6D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 10.490087 1 Pr px 130 -5.770598 2 N s
92 -4.284525 1 Pr fxxx 97 -3.514587 1 Pr fxzz
95 -3.482622 1 Pr fxyy 56 3.233884 1 Pr dxx
131 2.628368 2 N px 59 2.388026 1 Pr dyy
61 2.388465 1 Pr dzz 9 -2.283267 1 Pr s
Vector 49 Occ=0.000000D+00 E= 5.828259D-01
MO Center= -7.6D-02, -6.5D-04, 6.6D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.756865 1 Pr fxyy 97 -1.674883 1 Pr fxzz
99 -1.050149 1 Pr fyyz 67 0.412150 1 Pr fxzz
65 -0.405437 1 Pr fxyy 101 0.378930 1 Pr fzzz
87 0.270108 1 Pr fxzz 85 -0.245424 1 Pr fxyy
69 0.236558 1 Pr fyyz 77 0.167840 1 Pr fxzz
Vector 50 Occ=0.000000D+00 E= 5.839580D-01
MO Center= -8.6D-02, 1.1D-05, -7.9D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.265023 1 Pr fxyz 100 1.298482 1 Pr fyzz
66 -0.783909 1 Pr fxyz 86 -0.497439 1 Pr fxyz
98 -0.394687 1 Pr fyyy 76 -0.316812 1 Pr fxyz
70 -0.283013 1 Pr fyzz 144 0.199356 2 N dyz
90 -0.173070 1 Pr fyzz 106 -0.123074 1 Pr gxxyz
Vector 51 Occ=0.000000D+00 E= 6.067113D-01
MO Center= -1.5D-01, 8.3D-04, 1.3D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 -2.081665 1 Pr fyzz 96 1.952537 1 Pr fxyz
98 0.702425 1 Pr fyyy 66 -0.534636 1 Pr fxyz
70 0.529854 1 Pr fyzz 86 -0.378681 1 Pr fxyz
90 0.370857 1 Pr fyzz 76 -0.242232 1 Pr fxyz
80 0.228633 1 Pr fyzz 68 -0.177328 1 Pr fyyy
Vector 52 Occ=0.000000D+00 E= 6.079789D-01
MO Center= -1.6D-01, -6.6D-04, -6.4D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.210617 1 Pr fyyz 95 0.859499 1 Pr fxyy
97 -0.780926 1 Pr fxzz 101 -0.720511 1 Pr fzzz
69 -0.562443 1 Pr fyyz 89 -0.390066 1 Pr fyyz
96 0.249698 1 Pr fxyz 79 -0.242503 1 Pr fyyz
67 0.227869 1 Pr fxzz 65 -0.223448 1 Pr fxyy
Vector 53 Occ=0.000000D+00 E= 6.786241D-01
MO Center= -3.3D-01, -8.1D-04, -1.3D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 11.724069 1 Pr s 56 -5.233782 1 Pr dxx
126 3.861405 2 N s 59 -3.774990 1 Pr dyy
61 -3.774571 1 Pr dzz 92 -2.820005 1 Pr fxxx
127 -2.494233 2 N px 8 -1.822231 1 Pr s
10 -1.671483 1 Pr s 53 -1.287562 1 Pr dyy
Vector 54 Occ=0.000000D+00 E= 7.048026D-01
MO Center= 1.8D+00, 1.8D-04, -8.3D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.050926 2 N s 130 -5.279362 2 N s
9 4.949510 1 Pr s 122 -3.431746 2 N s
140 -1.907976 2 N dxx 143 -1.739997 2 N dyy
145 -1.739726 2 N dzz 29 1.174790 1 Pr px
59 -1.024104 1 Pr dyy 61 -1.024105 1 Pr dzz
Vector 55 Occ=0.000000D+00 E= 7.134179D-01
MO Center= -7.3D-02, 3.4D-03, -2.1D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.161586 1 Pr fxxz 58 0.902435 1 Pr dxz
93 0.701701 1 Pr fxxy 64 -0.594054 1 Pr fxxz
129 -0.512450 2 N pz 25 -0.464147 1 Pr pz
104 -0.376525 1 Pr gxxxz 89 0.353499 1 Pr fyyz
91 0.346299 1 Pr fzzz 99 -0.281799 1 Pr fyyz
Vector 56 Occ=0.000000D+00 E= 7.137850D-01
MO Center= -7.4D-02, -2.1D-03, 6.4D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.166309 1 Pr fxxy 57 0.901323 1 Pr dxy
94 -0.702475 1 Pr fxxz 63 -0.594483 1 Pr fxxy
128 -0.511765 2 N py 24 -0.466307 1 Pr py
103 -0.374926 1 Pr gxxxy 88 0.355297 1 Pr fyyy
90 0.336731 1 Pr fyzz 98 -0.276556 1 Pr fyyy
Vector 57 Occ=0.000000D+00 E= 7.547960D-01
MO Center= 7.2D-02, 3.2D-04, 5.3D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 9.718676 1 Pr py 98 -6.352687 1 Pr fyyy
100 -6.351131 1 Pr fyzz 93 -6.071414 1 Pr fxxy
24 3.395864 1 Pr py 83 -3.105366 1 Pr fxxy
88 -3.068696 1 Pr fyyy 90 -3.070269 1 Pr fyzz
21 2.483837 1 Pr py 18 -1.805705 1 Pr py
Vector 58 Occ=0.000000D+00 E= 7.555876D-01
MO Center= 7.5D-02, -9.7D-05, -1.0D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 9.711375 1 Pr pz 99 -6.348273 1 Pr fyyz
101 -6.349843 1 Pr fzzz 94 -6.072185 1 Pr fxxz
25 3.400679 1 Pr pz 84 -3.105730 1 Pr fxxz
89 -3.069366 1 Pr fyyz 91 -3.069657 1 Pr fzzz
22 2.483314 1 Pr pz 19 -1.806587 1 Pr pz
Vector 59 Occ=0.000000D+00 E= 8.137579D-01
MO Center= 1.2D+00, -2.9D-04, -5.2D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.153338 2 N s 127 -3.165971 2 N px
97 -2.351024 1 Pr fxzz 92 -2.334952 1 Pr fxxx
95 -2.345896 1 Pr fxyy 9 2.263606 1 Pr s
26 1.797706 1 Pr px 122 -1.662730 2 N s
130 -1.323784 2 N s 102 -1.290019 1 Pr gxxxx
Vector 60 Occ=0.000000D+00 E= 8.365752D-01
MO Center= 1.6D+00, -3.3D-05, -4.1D-04, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 2.897193 1 Pr py 128 -1.909794 2 N py
98 -1.815356 1 Pr fyyy 100 -1.813145 1 Pr fyzz
93 -0.957367 1 Pr fxxy 132 0.903858 2 N py
124 0.838266 2 N py 83 -0.761257 1 Pr fxxy
88 -0.708654 1 Pr fyyy 90 -0.710245 1 Pr fyzz
Vector 61 Occ=0.000000D+00 E= 8.367013D-01
MO Center= 1.6D+00, 6.6D-05, 7.9D-04, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.922926 1 Pr pz 129 -1.908634 2 N pz
99 -1.832429 1 Pr fyyz 101 -1.831828 1 Pr fzzz
94 -0.975162 1 Pr fxxz 133 0.902992 2 N pz
125 0.837774 2 N pz 84 -0.770082 1 Pr fxxz
89 -0.717319 1 Pr fyyz 91 -0.717999 1 Pr fzzz
Vector 62 Occ=0.000000D+00 E= 9.657948D-01
MO Center= 7.5D-02, -1.1D-04, -1.8D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 21.169595 1 Pr px 95 -10.311669 1 Pr fxyy
97 -10.321767 1 Pr fxzz 130 -8.074565 2 N s
92 -7.033627 1 Pr fxxx 126 -6.922224 2 N s
56 5.333295 1 Pr dxx 82 -3.030428 1 Pr fxxx
85 -2.921431 1 Pr fxyy 87 -2.912844 1 Pr fxzz
Vector 63 Occ=0.000000D+00 E= 1.007642D+00
MO Center= -1.6D-01, -4.7D-06, 9.3D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 5.428834 1 Pr px 92 -5.249496 1 Pr fxxx
95 -2.833142 1 Pr fxyy 97 -2.829074 1 Pr fxzz
23 2.566338 1 Pr px 126 2.467144 2 N s
85 -2.196421 1 Pr fxyy 87 -2.202302 1 Pr fxzz
82 -1.836889 1 Pr fxxx 130 -1.406393 2 N s
Vector 64 Occ=0.000000D+00 E= 1.095554D+00
MO Center= 1.1D+00, -2.4D-04, 1.9D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -1.278889 1 Pr gxxzz 105 1.270901 1 Pr gxxyy
143 0.760967 2 N dyy 145 -0.762913 2 N dzz
97 0.713982 1 Pr fxzz 95 -0.685996 1 Pr fxyy
106 0.201168 1 Pr gxxyz 53 -0.184476 1 Pr dyy
55 0.184751 1 Pr dzz 59 -0.125663 1 Pr dyy
Vector 65 Occ=0.000000D+00 E= 1.095778D+00
MO Center= 1.1D+00, 1.8D-04, -1.8D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.549700 1 Pr gxxyz 144 1.524078 2 N dyz
96 -1.405586 1 Pr fxyz 54 -0.371082 1 Pr dyz
60 -0.251908 1 Pr dyz 66 0.224248 1 Pr fxyz
115 -0.118197 1 Pr gyzzz 113 -0.111806 1 Pr gyyyz
105 -0.100772 1 Pr gxxyy 107 0.100481 1 Pr gxxzz
Vector 66 Occ=0.000000D+00 E= 1.322839D+00
MO Center= 7.4D-01, 5.5D-05, 8.3D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -2.109424 1 Pr gxxxy 93 2.000912 1 Pr fxxy
141 1.557607 2 N dxy 51 1.542848 1 Pr dxy
128 -0.768595 2 N py 57 0.695603 1 Pr dxy
24 -0.578421 1 Pr py 27 -0.415363 1 Pr py
88 0.404575 1 Pr fyyy 90 0.406086 1 Pr fyzz
Vector 67 Occ=0.000000D+00 E= 1.323390D+00
MO Center= 7.4D-01, -3.9D-05, -8.3D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -2.094938 1 Pr gxxxz 94 2.001207 1 Pr fxxz
142 1.558096 2 N dxz 52 1.526141 1 Pr dxz
129 -0.769354 2 N pz 58 0.691478 1 Pr dxz
25 -0.577087 1 Pr pz 28 -0.414918 1 Pr pz
89 0.404135 1 Pr fyyz 91 0.404545 1 Pr fzzz
Vector 68 Occ=0.000000D+00 E= 1.439385D+00
MO Center= -1.7D-01, 2.8D-04, 2.0D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.949978 1 Pr gyyyz 115 -2.945270 1 Pr gyzzz
114 -0.344790 1 Pr gyyzz 112 0.065256 1 Pr gyyyy
116 0.065509 1 Pr gzzzz 93 0.048903 1 Pr fxxy
109 0.046382 1 Pr gxyyz 110 -0.043508 1 Pr gxyzz
8 0.041045 1 Pr s 141 0.040108 2 N dxy
Vector 69 Occ=0.000000D+00 E= 1.439416D+00
MO Center= -1.7D-01, 1.8D-04, -4.0D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.262127 1 Pr gyyzz 116 -0.825655 1 Pr gzzzz
112 -0.806447 1 Pr gyyyy 8 -0.509590 1 Pr s
55 0.263523 1 Pr dzz 50 0.260134 1 Pr dxx
53 0.242128 1 Pr dyy 115 -0.241946 1 Pr gyzzz
113 0.234038 1 Pr gyyyz 7 -0.198618 1 Pr s
Vector 70 Occ=0.000000D+00 E= 1.446353D+00
MO Center= -1.5D-01, 2.7D-04, 1.5D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 6.262404 1 Pr gxyzz 108 -2.070093 1 Pr gxyyy
109 0.527831 1 Pr gxyyz 54 0.190518 1 Pr dyz
115 -0.182826 1 Pr gyzzz 111 -0.174593 1 Pr gxzzz
113 -0.149291 1 Pr gyyyz 106 -0.073933 1 Pr gxxyz
100 0.049009 1 Pr fyzz 48 -0.032086 1 Pr dyz
Vector 71 Occ=0.000000D+00 E= 1.447017D+00
MO Center= -1.5D-01, -7.4D-04, -2.0D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.254063 1 Pr gxyyz 111 -2.078180 1 Pr gxzzz
110 -0.529751 1 Pr gxyzz 108 0.172091 1 Pr gxyyy
53 -0.102128 1 Pr dyy 55 0.092893 1 Pr dzz
112 0.088886 1 Pr gyyyy 116 -0.082465 1 Pr gzzzz
115 0.052893 1 Pr gyzzz 99 0.050024 1 Pr fyyz
Vector 72 Occ=0.000000D+00 E= 1.543808D+00
MO Center= -1.5D-01, -2.2D-04, 1.3D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.360478 1 Pr dyy 55 -4.311843 1 Pr dzz
112 -3.568518 1 Pr gyyyy 116 3.520126 1 Pr gzzzz
107 2.011349 1 Pr gxxzz 105 -1.921763 1 Pr gxxyy
47 -0.663467 1 Pr dyy 49 0.659437 1 Pr dzz
54 0.614406 1 Pr dyz 113 -0.502889 1 Pr gyyyz
Vector 73 Occ=0.000000D+00 E= 1.544258D+00
MO Center= -1.5D-01, 3.5D-04, -1.5D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.699324 1 Pr dyz 113 -7.104307 1 Pr gyyyz
115 -7.099158 1 Pr gyzzz 106 -3.995882 1 Pr gxxyz
48 -1.326932 1 Pr dyz 60 0.955889 1 Pr dyz
36 -0.603938 1 Pr dyz 108 0.361256 1 Pr gxyyy
51 -0.329635 1 Pr dxy 144 -0.320902 2 N dyz
Vector 74 Occ=0.000000D+00 E= 1.570479D+00
MO Center= -1.4D-01, 5.8D-04, 2.2D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.044158 1 Pr dxy 108 -7.475719 1 Pr gxyyy
110 -7.471930 1 Pr gxyzz 103 -4.459142 1 Pr gxxxy
57 1.434106 1 Pr dxy 45 -1.206751 1 Pr dxy
52 0.805956 1 Pr dxz 109 -0.748830 1 Pr gxyyz
111 -0.749023 1 Pr gxzzz 33 -0.569018 1 Pr dxy
Vector 75 Occ=0.000000D+00 E= 1.572099D+00
MO Center= -1.4D-01, -5.0D-04, -2.5D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.046731 1 Pr dxz 109 -7.465280 1 Pr gxyyz
111 -7.477949 1 Pr gxzzz 104 -4.452387 1 Pr gxxxz
58 1.434830 1 Pr dxz 46 -1.208028 1 Pr dxz
51 -0.806615 1 Pr dxy 108 0.748808 1 Pr gxyyy
110 0.750434 1 Pr gxyzz 34 -0.568318 1 Pr dxz
Vector 76 Occ=0.000000D+00 E= 1.574404D+00
MO Center= 1.5D-01, -9.0D-05, 1.6D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.249737 1 Pr dxx 114 3.185165 1 Pr gyyzz
105 -2.875096 1 Pr gxxyy 107 -2.751708 1 Pr gxxzz
55 -1.763050 1 Pr dzz 116 1.655519 1 Pr gzzzz
130 -1.661852 2 N s 53 -1.613268 1 Pr dyy
92 1.593175 1 Pr fxxx 112 1.542889 1 Pr gyyyy
Vector 77 Occ=0.000000D+00 E= 1.600223D+00
MO Center= 2.7D-01, -2.5D-04, 3.4D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -4.485528 1 Pr gxxzz 105 4.448023 1 Pr gxxyy
53 -1.945402 1 Pr dyy 55 1.924167 1 Pr dzz
112 1.003868 1 Pr gyyyy 116 -0.981498 1 Pr gzzzz
145 0.503561 2 N dzz 143 -0.493574 2 N dyy
106 0.448046 1 Pr gxxyz 97 -0.362271 1 Pr fxzz
Vector 78 Occ=0.000000D+00 E= 1.600445D+00
MO Center= 2.7D-01, 2.9D-04, -3.1D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 8.905970 1 Pr gxxyz 54 -3.805646 1 Pr dyz
115 1.946118 1 Pr gyzzz 113 1.921691 1 Pr gyyyz
144 -0.999398 2 N dyz 96 0.718467 1 Pr fxyz
48 0.588495 1 Pr dyz 60 -0.264136 1 Pr dyz
36 0.256982 1 Pr dyz 105 -0.223201 1 Pr gxxyy
Vector 79 Occ=0.000000D+00 E= 1.753405D+00
MO Center= 7.6D-01, -4.4D-05, -5.8D-07, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.861262 2 N s 127 -4.702880 2 N px
9 4.442846 1 Pr s 92 -3.625455 1 Pr fxxx
102 -3.108851 1 Pr gxxxx 107 -3.100814 1 Pr gxxzz
105 -3.085251 1 Pr gxxyy 56 -2.927146 1 Pr dxx
122 -2.249088 2 N s 53 -1.857028 1 Pr dyy
Vector 80 Occ=0.000000D+00 E= 1.927908D+00
MO Center= -1.8D-01, -9.5D-07, -6.2D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.330340 1 Pr py 27 9.102190 1 Pr py
93 -8.061345 1 Pr fxxy 83 -7.952333 1 Pr fxxy
88 -7.956026 1 Pr fyyy 90 -7.954118 1 Pr fyzz
98 -7.940016 1 Pr fyyy 100 -7.940965 1 Pr fyzz
18 -4.909834 1 Pr py 21 3.626999 1 Pr py
Vector 81 Occ=0.000000D+00 E= 1.929183D+00
MO Center= -1.8D-01, 7.7D-06, -1.6D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 14.335277 1 Pr pz 28 9.099156 1 Pr pz
94 -8.065616 1 Pr fxxz 84 -7.951375 1 Pr fxxz
89 -7.960528 1 Pr fyyz 91 -7.960126 1 Pr fzzz
99 -7.938034 1 Pr fyyz 101 -7.938182 1 Pr fzzz
19 -4.911131 1 Pr pz 22 3.629776 1 Pr pz
Vector 82 Occ=0.000000D+00 E= 2.041457D+00
MO Center= 7.8D-01, 1.1D-03, 2.3D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 7.849563 1 Pr gxxxy 51 -5.088524 1 Pr dxy
93 2.506241 1 Pr fxxy 141 2.415007 2 N dxy
108 2.254277 1 Pr gxyyy 110 2.248281 1 Pr gxyzz
128 -1.390504 2 N py 45 0.907449 1 Pr dxy
104 0.767001 1 Pr gxxxz 24 0.641139 1 Pr py
Vector 83 Occ=0.000000D+00 E= 2.042314D+00
MO Center= 7.8D-01, -5.3D-04, -1.4D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 7.861024 1 Pr gxxxz 52 -5.111510 1 Pr dxz
94 2.497098 1 Pr fxxz 142 2.412503 2 N dxz
109 2.272646 1 Pr gxyyz 111 2.270013 1 Pr gxzzz
129 -1.388965 2 N pz 46 0.911563 1 Pr dxz
103 -0.768023 1 Pr gxxxy 25 0.648772 1 Pr pz
Vector 84 Occ=0.000000D+00 E= 2.066456D+00
MO Center= 8.8D-01, -2.8D-04, -1.7D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.638383 2 N s 92 5.164643 1 Pr fxxx
26 -4.562593 1 Pr px 23 -4.169528 1 Pr px
102 3.614042 1 Pr gxxxx 50 -2.753257 1 Pr dxx
85 2.696601 1 Pr fxyy 87 2.679897 1 Pr fxzz
140 -2.590092 2 N dxx 143 -2.563838 2 N dyy
Vector 85 Occ=0.000000D+00 E= 2.120714D+00
MO Center= 4.3D-01, -2.9D-05, -9.0D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 16.891626 1 Pr px 23 13.582954 1 Pr px
95 -11.351878 1 Pr fxyy 97 -11.326810 1 Pr fxzz
92 -9.129436 1 Pr fxxx 82 -8.312800 1 Pr fxxx
87 -7.474810 1 Pr fxzz 85 -7.429300 1 Pr fxyy
130 -5.927767 2 N s 17 -4.795764 1 Pr px
Vector 86 Occ=0.000000D+00 E= 2.195356D+00
MO Center= -1.4D-01, 8.6D-03, 2.5D-03, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.770971 1 Pr fxyz 90 2.509294 1 Pr fyzz
126 -1.632244 2 N s 96 -1.470101 1 Pr fxyz
100 -1.263979 1 Pr fyzz 26 1.215481 1 Pr px
23 1.125349 1 Pr px 97 -1.040116 1 Pr fxzz
85 -1.021481 1 Pr fxyy 66 -0.903874 1 Pr fxyz
Vector 87 Occ=0.000000D+00 E= 2.195651D+00
MO Center= 6.0D-01, -4.7D-03, -9.5D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.508061 2 N s 26 -6.267380 1 Pr px
23 -5.787782 1 Pr px 97 4.236113 1 Pr fxzz
102 -4.184208 1 Pr gxxxx 95 4.125183 1 Pr fxyy
9 3.119184 1 Pr s 85 3.125381 1 Pr fxyy
82 3.035054 1 Pr fxxx 114 2.982760 1 Pr gyyzz
Vector 88 Occ=0.000000D+00 E= 2.197406D+00
MO Center= -1.7D-01, -4.6D-03, -3.2D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.229963 1 Pr fyyz 87 1.918898 1 Pr fxzz
85 -1.362671 1 Pr fxyy 95 1.266117 1 Pr fxyy
99 -1.077347 1 Pr fyyz 86 -0.801445 1 Pr fxyz
91 -0.804267 1 Pr fzzz 126 0.781050 2 N s
69 -0.745272 1 Pr fyyz 79 -0.623575 1 Pr fyyz
Vector 89 Occ=0.000000D+00 E= 2.238443D+00
MO Center= -1.7D-01, -2.0D-04, 1.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.151744 1 Pr fyyz 85 1.943739 1 Pr fxyy
87 -1.808627 1 Pr fxzz 99 -1.077302 1 Pr fyyz
97 0.998959 1 Pr fxzz 95 -0.959259 1 Pr fxyy
69 -0.726780 1 Pr fyyz 79 -0.629991 1 Pr fyyz
65 -0.626779 1 Pr fxyy 91 -0.624130 1 Pr fzzz
Vector 90 Occ=0.000000D+00 E= 2.239965D+00
MO Center= -1.8D-01, 6.1D-04, -1.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.112308 1 Pr fxyz 96 -2.144894 1 Pr fxyz
90 -1.738069 1 Pr fyzz 66 -1.366802 1 Pr fxyz
76 -1.166663 1 Pr fxyz 100 0.814923 1 Pr fyzz
88 0.674663 1 Pr fyyy 70 0.590659 1 Pr fyzz
80 0.515059 1 Pr fyzz 106 -0.386105 1 Pr gxxyz
Vector 91 Occ=0.000000D+00 E= 2.293184D+00
MO Center= -2.3D-01, 8.2D-04, -4.9D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.382298 1 Pr fxxz 94 -2.424305 1 Pr fxxz
104 -1.677697 1 Pr gxxxz 64 -1.034590 1 Pr fxxz
74 -0.878542 1 Pr fxxz 52 0.782228 1 Pr dxz
91 -0.758837 1 Pr fzzz 101 0.761448 1 Pr fzzz
99 0.732435 1 Pr fyyz 89 -0.698538 1 Pr fyyz
Vector 92 Occ=0.000000D+00 E= 2.294496D+00
MO Center= -2.3D-01, -3.5D-04, 6.1D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.361331 1 Pr fxxy 93 -2.428066 1 Pr fxxy
103 -1.657456 1 Pr gxxxy 63 -1.033323 1 Pr fxxy
73 -0.882208 1 Pr fxxy 88 -0.773689 1 Pr fyyy
51 0.766609 1 Pr dxy 98 0.745971 1 Pr fyyy
90 -0.715333 1 Pr fyzz 100 0.718099 1 Pr fyzz
Vector 93 Occ=0.000000D+00 E= 2.470181D+00
MO Center= 4.4D-01, -1.0D-04, -4.6D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.076456 1 Pr px 87 -2.753713 1 Pr fxzz
85 -2.674240 1 Pr fxyy 140 -1.590453 2 N dxx
127 1.356614 2 N px 126 1.125871 2 N s
97 1.021185 1 Pr fxzz 95 0.982380 1 Pr fxyy
26 -0.790257 1 Pr px 107 0.704283 1 Pr gxxzz
Vector 94 Occ=0.000000D+00 E= 2.840542D+00
MO Center= -1.4D-01, -2.5D-05, -1.4D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.845763 1 Pr s 102 -5.570670 1 Pr gxxxx
105 -5.375537 1 Pr gxxyy 107 -5.367141 1 Pr gxxzz
126 5.376463 2 N s 26 -4.571290 1 Pr px
114 -3.869496 1 Pr gyyzz 50 3.365115 1 Pr dxx
44 -3.295430 1 Pr dxx 47 -2.860640 1 Pr dyy
Vector 95 Occ=0.000000D+00 E= 3.898757D+00
MO Center= 1.6D+00, -2.1D-05, -1.7D-05, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.593374 2 N py 103 -1.401677 1 Pr gxxxy
120 -1.275353 2 N py 51 0.903765 1 Pr dxy
128 -0.761363 2 N py 21 -0.494934 1 Pr py
24 -0.428840 1 Pr py 93 -0.393176 1 Pr fxxy
88 0.362479 1 Pr fyyy 90 0.361589 1 Pr fyzz
Vector 96 Occ=0.000000D+00 E= 3.898788D+00
MO Center= 1.6D+00, 2.8D-06, 2.5D-05, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.593407 2 N pz 104 -1.402048 1 Pr gxxxz
121 -1.275349 2 N pz 52 0.903982 1 Pr dxz
129 -0.761316 2 N pz 22 -0.489007 1 Pr pz
25 -0.421536 1 Pr pz 94 -0.395944 1 Pr fxxz
89 0.356658 1 Pr fyyz 91 0.356436 1 Pr fzzz
Vector 97 Occ=0.000000D+00 E= 4.142609D+00
MO Center= -1.7D-01, -6.1D-05, -5.5D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 20.429445 1 Pr py 21 18.057358 1 Pr py
83 -16.336542 1 Pr fxxy 88 -16.310474 1 Pr fyyy
90 -16.309673 1 Pr fyzz 18 -10.655393 1 Pr py
98 -6.839080 1 Pr fyyy 100 -6.839298 1 Pr fyzz
27 6.707998 1 Pr py 93 -6.707835 1 Pr fxxy
Vector 98 Occ=0.000000D+00 E= 4.144516D+00
MO Center= -1.7D-01, -7.5D-05, -3.4D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 20.428775 1 Pr pz 22 18.068059 1 Pr pz
84 -16.336545 1 Pr fxxz 89 -16.314097 1 Pr fyyz
91 -16.313631 1 Pr fzzz 19 -10.660944 1 Pr pz
99 -6.837211 1 Pr fyyz 101 -6.837327 1 Pr fzzz
28 6.705901 1 Pr pz 94 -6.707323 1 Pr fxxz
Vector 99 Occ=0.000000D+00 E= 4.254864D+00
MO Center= 2.0D-01, -1.4D-04, -8.9D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 22.440649 1 Pr px 20 18.087370 1 Pr px
82 -17.636761 1 Pr fxxx 85 -17.587407 1 Pr fxyy
87 -17.585295 1 Pr fxzz 26 12.861521 1 Pr px
17 -11.414344 1 Pr px 95 -10.217201 1 Pr fxyy
97 -10.217853 1 Pr fxzz 92 -8.216680 1 Pr fxxx
Vector 100 Occ=0.000000D+00 E= 4.371744D+00
MO Center= -1.7D-01, 1.2D-04, 3.0D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 10.418873 1 Pr dyy 55 -10.379015 1 Pr dzz
107 6.391862 1 Pr gxxzz 105 -6.356016 1 Pr gxxyy
112 -6.366027 1 Pr gyyyy 116 6.344261 1 Pr gzzzz
47 -4.206186 1 Pr dyy 49 4.196573 1 Pr dzz
41 0.890826 1 Pr dyy 43 -0.886588 1 Pr dzz
Vector 101 Occ=0.000000D+00 E= 4.371909D+00
MO Center= -1.7D-01, 1.1D-04, -3.6D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 20.796673 1 Pr dyz 106 -12.747282 1 Pr gxxyz
113 -12.709638 1 Pr gyyyz 115 -12.709315 1 Pr gyzzz
48 -8.402457 1 Pr dyz 42 1.777491 1 Pr dyz
36 0.710679 1 Pr dyz 60 0.409608 1 Pr dyz
51 -0.350200 1 Pr dxy 103 0.221889 1 Pr gxxxy
Vector 102 Occ=0.000000D+00 E= 4.420778D+00
MO Center= -1.3D-01, 5.6D-04, 3.6D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.321775 1 Pr dxy 103 -13.494887 1 Pr gxxxy
108 -13.019372 1 Pr gxyyy 110 -13.019539 1 Pr gxyzz
45 -8.493551 1 Pr dxy 52 1.790838 1 Pr dxz
39 1.776017 1 Pr dxy 104 -1.133427 1 Pr gxxxz
109 -1.093505 1 Pr gxyyz 111 -1.093523 1 Pr gxzzz
Vector 103 Occ=0.000000D+00 E= 4.424351D+00
MO Center= -1.3D-01, -1.2D-04, 2.7D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 21.321699 1 Pr dxz 104 -13.492924 1 Pr gxxxz
109 -13.018582 1 Pr gxyyz 111 -13.018489 1 Pr gxzzz
46 -8.496971 1 Pr dxz 51 -1.789900 1 Pr dxy
40 1.779293 1 Pr dxz 103 1.132718 1 Pr gxxxy
108 1.092867 1 Pr gxyyy 110 1.092860 1 Pr gxyzz
Vector 104 Occ=0.000000D+00 E= 4.444800D+00
MO Center= -2.0D-01, -3.5D-04, -3.3D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 12.011591 1 Pr dxx 102 -8.376205 1 Pr gxxxx
23 8.150196 1 Pr px 114 6.826310 1 Pr gyyzz
85 -6.397103 1 Pr fxyy 87 -6.393991 1 Pr fxzz
82 -6.185047 1 Pr fxxx 20 5.965899 1 Pr px
55 -5.837198 1 Pr dzz 53 -5.756527 1 Pr dyy
Vector 105 Occ=0.000000D+00 E= 4.718428D+00
MO Center= 1.3D+00, 1.2D-05, -4.8D-05, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.344964 1 Pr px 123 2.470625 2 N px
102 2.218887 1 Pr gxxxx 140 -1.915512 2 N dxx
26 1.785052 1 Pr px 126 -1.664242 2 N s
95 -1.634743 1 Pr fxyy 97 -1.632604 1 Pr fxzz
127 1.489106 2 N px 119 -1.317141 2 N px
Vector 106 Occ=0.000000D+00 E= 4.842113D+00
MO Center= 1.7D+00, -1.2D-05, 8.8D-06, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.979782 2 N dyy 139 -0.979685 2 N dzz
143 -0.508677 2 N dyy 145 0.508720 2 N dzz
105 0.283899 1 Pr gxxyy 107 -0.284266 1 Pr gxxzz
95 0.232786 1 Pr fxyy 97 -0.233040 1 Pr fxzz
138 0.156180 2 N dyz 144 -0.081092 2 N dyz
Vector 107 Occ=0.000000D+00 E= 4.842117D+00
MO Center= 1.7D+00, -9.8D-06, -8.0D-06, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.959470 2 N dyz 144 -1.017412 2 N dyz
106 0.568263 1 Pr gxxyz 96 0.466031 1 Pr fxyz
86 -0.126868 1 Pr fxyz 60 0.092966 1 Pr dyz
113 -0.091484 1 Pr gyyyz 115 -0.091455 1 Pr gyzzz
137 -0.078087 2 N dyy 139 0.078093 2 N dzz
Vector 108 Occ=0.000000D+00 E= 5.003915D+00
MO Center= 1.7D+00, 4.7D-06, 7.6D-06, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.392970 1 Pr dxy 103 -2.389706 1 Pr gxxxy
135 2.004936 2 N dxy 93 -1.647956 1 Pr fxxy
141 -1.637768 2 N dxy 24 1.497752 1 Pr py
108 -1.480599 1 Pr gxyyy 110 -1.480637 1 Pr gxyzz
21 1.152516 1 Pr py 83 -1.152447 1 Pr fxxy
Vector 109 Occ=0.000000D+00 E= 5.003954D+00
MO Center= 1.7D+00, 5.7D-06, -4.9D-06, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.405924 1 Pr dxz 104 -2.397806 1 Pr gxxxz
136 2.004817 2 N dxz 94 -1.649228 1 Pr fxxz
142 -1.637853 2 N dxz 25 1.501089 1 Pr pz
109 -1.488453 1 Pr gxyyz 111 -1.488476 1 Pr gxzzz
22 1.156425 1 Pr pz 84 -1.155331 1 Pr fxxz
Vector 110 Occ=0.000000D+00 E= 5.256830D+00
MO Center= 1.4D+00, -2.6D-06, -4.7D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.031910 2 N s 50 3.709506 1 Pr dxx
102 -3.216309 1 Pr gxxxx 114 2.706210 1 Pr gyyzz
20 2.602781 1 Pr px 53 -2.440433 1 Pr dyy
55 -2.437903 1 Pr dzz 105 -2.175660 1 Pr gxxyy
107 -2.177093 1 Pr gxxzz 127 -1.910029 2 N px
Vector 111 Occ=0.000000D+00 E= 6.811697D+00
MO Center= -1.7D-01, 6.5D-04, 5.5D-04, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.120401 1 Pr fxyz 80 2.692333 1 Pr fyzz
86 -2.665333 1 Pr fxyz 66 -2.549630 1 Pr fxyz
90 -1.777505 1 Pr fyzz 70 -1.673389 1 Pr fyzz
96 0.866665 1 Pr fxyz 78 -0.686041 1 Pr fyyy
73 -0.672197 1 Pr fxxy 100 0.551503 1 Pr fyzz
Vector 112 Occ=0.000000D+00 E= 6.813318D+00
MO Center= -1.7D-01, -7.0D-04, -5.7D-04, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.335350 1 Pr fxyy 77 -2.289933 1 Pr fxzz
79 -2.084406 1 Pr fyyz 87 1.512915 1 Pr fxzz
85 -1.478707 1 Pr fxyy 65 -1.441513 1 Pr fxyy
67 1.421323 1 Pr fxzz 89 1.302916 1 Pr fyyz
69 1.292271 1 Pr fyyz 76 0.982530 1 Pr fxyz
Vector 113 Occ=0.000000D+00 E= 6.887927D+00
MO Center= -1.7D-01, -6.1D-05, 1.7D-03, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 2.843645 1 Pr fyyz 89 -1.856005 1 Pr fyyz
69 -1.782418 1 Pr fyyz 75 1.513806 1 Pr fxyy
74 -1.500860 1 Pr fxxz 76 -1.441161 1 Pr fxyz
77 -1.377762 1 Pr fxzz 80 1.050155 1 Pr fyzz
85 -1.022167 1 Pr fxyy 84 0.967250 1 Pr fxxz
Vector 114 Occ=0.000000D+00 E= 6.888751D+00
MO Center= -1.7D-01, 2.5D-04, -1.4D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.428677 1 Pr fxyz 86 -2.205895 1 Pr fxyz
66 -2.142647 1 Pr fxyz 80 -2.062348 1 Pr fyzz
79 1.399402 1 Pr fyyz 70 1.291750 1 Pr fyzz
90 1.274051 1 Pr fyzz 73 -1.206491 1 Pr fxxy
78 1.078480 1 Pr fyyy 89 -0.905983 1 Pr fyyz
Vector 115 Occ=0.000000D+00 E= 6.910085D+00
MO Center= -1.7D-01, -4.1D-05, -1.5D-03, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.483345 1 Pr fxxz 84 -2.243294 1 Pr fxxz
64 -2.143917 1 Pr fxxz 81 -1.146771 1 Pr fzzz
75 1.067233 1 Pr fxyy 77 -1.050811 1 Pr fxzz
94 0.865742 1 Pr fxxz 91 0.821133 1 Pr fzzz
71 0.722095 1 Pr fzzz 85 -0.681132 1 Pr fxyy
Vector 116 Occ=0.000000D+00 E= 6.914328D+00
MO Center= -1.7D-01, -1.8D-05, 1.5D-03, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.577007 1 Pr fxxy 83 -2.272487 1 Pr fxxy
63 -2.200943 1 Pr fxxy 76 2.142086 1 Pr fxyz
86 -1.375895 1 Pr fxyz 66 -1.343679 1 Pr fxyz
80 -1.307164 1 Pr fyzz 90 0.955940 1 Pr fyzz
93 0.895339 1 Pr fxxy 70 0.824736 1 Pr fyzz
Vector 117 Occ=0.000000D+00 E= 7.184116D+00
MO Center= -5.2D-02, -3.9D-05, -2.6D-04, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 3.250975 1 Pr fxzz 85 3.158994 1 Pr fxyy
23 -2.797923 1 Pr px 77 -2.309181 1 Pr fxzz
75 -2.163773 1 Pr fxyy 72 1.784180 1 Pr fxxx
67 1.456413 1 Pr fxzz 65 1.362845 1 Pr fxyy
102 -1.154044 1 Pr gxxxx 20 -1.144053 1 Pr px
Vector 118 Occ=0.000000D+00 E= 7.879529D+00
MO Center= -2.2D-01, -8.1D-05, -2.0D-05, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.542775 1 Pr s 105 -5.187268 1 Pr gxxyy
107 -5.177857 1 Pr gxxzz 44 -4.752009 1 Pr dxx
47 -4.368784 1 Pr dyy 49 -4.359807 1 Pr dzz
114 -4.149705 1 Pr gyyzz 102 -3.551325 1 Pr gxxxx
20 3.193187 1 Pr px 50 3.029616 1 Pr dxx
Vector 119 Occ=0.000000D+00 E= 8.392542D+00
MO Center= -1.7D-01, 9.9D-05, -2.8D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 40.462444 1 Pr py 18 -23.086489 1 Pr py
83 -20.909577 1 Pr fxxy 88 -20.882997 1 Pr fyyy
90 -20.881485 1 Pr fyzz 24 18.411840 1 Pr py
78 -5.160141 1 Pr fyyy 80 -5.162288 1 Pr fyzz
73 -5.129667 1 Pr fxxy 98 -4.981518 1 Pr fyyy
Vector 120 Occ=0.000000D+00 E= 8.395657D+00
MO Center= -1.7D-01, 1.1D-05, -4.7D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 40.459142 1 Pr pz 19 -23.080305 1 Pr pz
84 -20.903697 1 Pr fxxz 89 -20.881364 1 Pr fyyz
91 -20.880109 1 Pr fzzz 25 18.408130 1 Pr pz
74 -5.136374 1 Pr fxxz 79 -5.159969 1 Pr fyyz
81 -5.161655 1 Pr fzzz 99 -4.979788 1 Pr fyyz
Vector 121 Occ=0.000000D+00 E= 8.540183D+00
MO Center= -9.0D-02, -3.9D-05, 8.4D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 42.123027 1 Pr px 17 -24.663461 1 Pr px
82 -22.822196 1 Pr fxxx 85 -22.765839 1 Pr fxyy
87 -22.760677 1 Pr fxzz 23 20.720854 1 Pr px
26 8.879122 1 Pr px 95 -7.298541 1 Pr fxyy
97 -7.300228 1 Pr fxzz 92 -6.742080 1 Pr fxxx
Vector 122 Occ=0.000000D+00 E= 1.108520D+01
MO Center= -1.7D-01, 2.7D-05, 5.3D-05, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 8.568230 1 Pr dyy 55 -8.587920 1 Pr dzz
47 -5.074461 1 Pr dyy 49 5.090287 1 Pr dzz
105 -5.012845 1 Pr gxxyy 107 5.007848 1 Pr gxxzz
112 -4.997316 1 Pr gyyyy 116 5.010013 1 Pr gzzzz
41 3.849016 1 Pr dyy 43 -3.858892 1 Pr dzz
Vector 123 Occ=0.000000D+00 E= 1.108552D+01
MO Center= -1.7D-01, -8.4D-07, -8.3D-05, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 17.128047 1 Pr dyz 48 -10.148114 1 Pr dyz
106 -10.004279 1 Pr gxxyz 113 -9.990923 1 Pr gyyyz
115 -9.990953 1 Pr gyzzz 42 7.695371 1 Pr dyz
36 -3.411092 1 Pr dyz 51 -1.340148 1 Pr dxy
53 0.842726 1 Pr dyy 55 -0.843921 1 Pr dzz
Vector 124 Occ=0.000000D+00 E= 1.110743D+01
MO Center= -1.7D-01, 1.4D-05, 1.1D-04, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.680267 1 Pr dxy 103 -10.547707 1 Pr gxxxy
45 -10.344415 1 Pr dxy 108 -10.324755 1 Pr gxyyy
110 -10.324749 1 Pr gxyzz 39 7.755577 1 Pr dxy
33 -3.420360 1 Pr dxy 52 1.464951 1 Pr dxz
54 1.297442 1 Pr dyz 104 -0.873961 1 Pr gxxxz
Vector 125 Occ=0.000000D+00 E= 1.111452D+01
MO Center= -1.7D-01, -2.3D-05, -7.4D-05, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 17.701638 1 Pr dxz 104 -10.560311 1 Pr gxxxz
46 -10.357809 1 Pr dxz 109 -10.337162 1 Pr gxyyz
111 -10.337160 1 Pr gxzzz 40 7.767314 1 Pr dxz
34 -3.426512 1 Pr dxz 51 -1.452757 1 Pr dxy
103 0.866675 1 Pr gxxxy 45 0.850056 1 Pr dxy
Vector 126 Occ=0.000000D+00 E= 1.122789D+01
MO Center= -1.6D-01, 5.8D-06, 3.1D-06, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 11.146838 1 Pr dxx 102 -7.069798 1 Pr gxxxx
44 -6.572628 1 Pr dxx 114 6.061127 1 Pr gyyzz
53 -5.392478 1 Pr dyy 55 -5.367226 1 Pr dzz
38 4.612647 1 Pr dxx 105 -3.740217 1 Pr gxxyy
107 -3.754980 1 Pr gxxzz 112 3.038136 1 Pr gyyyy
Vector 127 Occ=0.000000D+00 E= 1.269612D+01
MO Center= 1.7D+00, 4.9D-08, -8.8D-08, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.231837 2 N s 126 5.331083 2 N s
137 -3.212428 2 N dyy 139 -3.212428 2 N dzz
134 -3.194197 2 N dxx 143 -2.329278 2 N dyy
145 -2.329278 2 N dzz 140 -2.246055 2 N dxx
118 -1.855394 2 N s 130 -1.172893 2 N s
Vector 128 Occ=0.000000D+00 E= 1.831304D+01
MO Center= -1.7D-01, 1.4D-06, -7.4D-08, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 23.681520 1 Pr py 73 -17.806678 1 Pr fxxy
78 -17.807200 1 Pr fyyy 80 -17.807253 1 Pr fyzz
21 15.869814 1 Pr py 83 -10.894856 1 Pr fxxy
88 -10.890845 1 Pr fyyy 90 -10.890845 1 Pr fyzz
24 10.026714 1 Pr py 15 9.798875 1 Pr py
Vector 129 Occ=0.000000D+00 E= 1.831771D+01
MO Center= -1.7D-01, 2.2D-07, 2.2D-07, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 23.682279 1 Pr pz 74 -17.804354 1 Pr fxxz
79 -17.806042 1 Pr fyyz 81 -17.806231 1 Pr fzzz
22 15.865673 1 Pr pz 84 -10.893184 1 Pr fxxz
89 -10.888512 1 Pr fyyz 91 -10.888431 1 Pr fzzz
25 10.024726 1 Pr pz 16 9.798648 1 Pr pz
Vector 130 Occ=0.000000D+00 E= 1.841425D+01
MO Center= -1.7D-01, -3.1D-07, 8.0D-07, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 22.819304 1 Pr px 72 -18.137148 1 Pr fxxx
75 -18.138644 1 Pr fxyy 77 -18.137573 1 Pr fxzz
20 17.451941 1 Pr px 82 -12.270773 1 Pr fxxx
85 -12.258925 1 Pr fxyy 87 -12.259545 1 Pr fxzz
23 11.522265 1 Pr px 14 9.907094 1 Pr px
Vector 131 Occ=0.000000D+00 E= 2.453143D+01
MO Center= -1.6D-01, 4.5D-07, 1.0D-07, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 31.733301 1 Pr s 4 -21.511550 1 Pr s
32 -12.174852 1 Pr dxx 35 -12.135672 1 Pr dyy
37 -12.135576 1 Pr dzz 3 10.644268 1 Pr s
8 6.043801 1 Pr s 7 4.267662 1 Pr s
2 -4.164922 1 Pr s 44 -4.103976 1 Pr dxx
Vector 132 Occ=0.000000D+00 E= 4.940810D+01
MO Center= 1.7D+00, 1.4D-09, 1.9D-09, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.854224 2 N s 122 5.396851 2 N s
118 -4.327654 2 N s 117 2.611980 2 N s
137 -2.468789 2 N dyy 139 -2.468788 2 N dzz
134 -2.446123 2 N dxx 143 -2.353680 2 N dyy
145 -2.353680 2 N dzz 140 -2.323862 2 N dxx
Vector 133 Occ=0.000000D+00 E= 6.234801D+01
MO Center= -1.7D-01, 2.2D-08, 1.7D-07, r^2= 9.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 22.884620 1 Pr pz 74 -10.475215 1 Pr fxxz
79 -10.476014 1 Pr fyyz 81 -10.475805 1 Pr fzzz
16 8.533135 1 Pr pz 25 3.234561 1 Pr pz
13 3.089991 1 Pr pz 84 -2.655003 1 Pr fxxz
89 -2.653081 1 Pr fyyz 91 -2.653188 1 Pr fzzz
Vector 134 Occ=0.000000D+00 E= 6.235165D+01
MO Center= -1.7D-01, 1.3D-06, -1.9D-07, r^2= 9.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 22.878790 1 Pr py 73 -10.472172 1 Pr fxxy
78 -10.473610 1 Pr fyyy 80 -10.473438 1 Pr fyzz
15 8.535337 1 Pr py 24 3.234461 1 Pr py
12 3.090019 1 Pr py 83 -2.655418 1 Pr fxxy
88 -2.653152 1 Pr fyyy 90 -2.653242 1 Pr fyzz
Vector 135 Occ=0.000000D+00 E= 6.241367D+01
MO Center= -1.7D-01, -6.3D-07, 3.0D-07, r^2= 9.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 22.646543 1 Pr px 72 -10.606398 1 Pr fxxx
75 -10.605318 1 Pr fxyy 77 -10.605774 1 Pr fxzz
14 8.592024 1 Pr px 23 3.757331 1 Pr px
82 -3.130140 1 Pr fxxx 85 -3.125890 1 Pr fxyy
87 -3.125653 1 Pr fxzz 11 3.098223 1 Pr px
Vector 136 Occ=0.000000D+00 E= 8.652804D+01
MO Center= -1.7D-01, -6.7D-07, 7.8D-08, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 35.148142 1 Pr s 4 -28.920995 1 Pr s
3 20.937759 1 Pr s 32 -11.454564 1 Pr dxx
35 -11.439614 1 Pr dyy 37 -11.439515 1 Pr dzz
2 -9.497082 1 Pr s 8 4.291438 1 Pr s
7 4.200619 1 Pr s 44 -2.633981 1 Pr dxx
Vector 137 Occ=0.000000D+00 E= 1.004220D+02
MO Center= -1.7D-01, 2.7D-07, -8.2D-07, r^2= 4.8D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 8.364256 1 Pr s 5 7.676111 1 Pr s
4 -7.069368 1 Pr s 2 -5.037874 1 Pr s
32 -2.249293 1 Pr dxx 35 -2.247036 1 Pr dyy
37 -2.247060 1 Pr dzz 1 1.179168 1 Pr s
6 -1.117142 1 Pr s 8 0.849360 1 Pr s
Vector 138 Occ=0.000000D+00 E= 1.573584D+02
MO Center= -1.7D-01, 1.4D-07, 1.5D-06, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 35.262946 1 Pr pz 16 -25.810960 1 Pr pz
64 -23.451539 1 Pr fxxz 69 -23.451544 1 Pr fyyz
71 -23.451550 1 Pr fzzz 74 -14.946999 1 Pr fxxz
79 -14.947024 1 Pr fyyz 81 -14.947019 1 Pr fzzz
17 -12.343780 1 Pr px 22 -9.297350 1 Pr pz
Vector 139 Occ=0.000000D+00 E= 1.573972D+02
MO Center= -1.7D-01, 1.9D-07, -2.3D-08, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 37.182234 1 Pr py 15 -27.213291 1 Pr py
63 -24.726328 1 Pr fxxy 68 -24.726257 1 Pr fyyy
70 -24.726311 1 Pr fyzz 73 -15.760519 1 Pr fxxy
78 -15.760609 1 Pr fyyy 80 -15.760567 1 Pr fyzz
21 -9.802911 1 Pr py 19 -4.336557 1 Pr pz
Vector 140 Occ=0.000000D+00 E= 1.574056D+02
MO Center= -1.7D-01, -3.8D-07, -1.2D-06, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 35.335591 1 Pr px 14 -25.862057 1 Pr px
62 -23.500974 1 Pr fxxx 65 -23.500967 1 Pr fxyy
67 -23.500931 1 Pr fxzz 72 -14.985331 1 Pr fxxx
75 -14.985421 1 Pr fxyy 77 -14.985450 1 Pr fxzz
19 12.026004 1 Pr pz 20 -9.300902 1 Pr px
Vector 141 Occ=0.000000D+00 E= 2.466994D+02
MO Center= -1.7D-01, -1.4D-07, 2.6D-07, r^2= 3.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 21.418318 1 Pr s 5 21.357832 1 Pr s
4 -19.242662 1 Pr s 2 -11.834038 1 Pr s
32 -6.462039 1 Pr dxx 35 -6.454401 1 Pr dyy
37 -6.454412 1 Pr dzz 6 -2.712396 1 Pr s
8 2.567819 1 Pr s 7 2.381960 1 Pr s
Vector 142 Occ=0.000000D+00 E= 4.775039D+02
MO Center= -1.7D-01, -2.0D-08, 6.5D-08, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 22.938531 1 Pr s 5 17.092962 1 Pr s
2 -16.735245 1 Pr s 4 -15.762974 1 Pr s
32 -4.902578 1 Pr dxx 35 -4.896732 1 Pr dyy
37 -4.896726 1 Pr dzz 6 -3.190533 1 Pr s
8 2.101052 1 Pr s 7 1.801257 1 Pr s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.428262D+01
MO Center= 1.7D+00, 5.2D-08, 2.1D-08, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.559203 2 N s 118 0.458648 2 N s
126 0.036630 2 N s
Vector 2 Occ=1.000000D+00 E=-1.153965D+01
MO Center= -1.7D-01, 9.2D-06, 2.3D-06, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.106054 1 Pr s 4 -1.001354 1 Pr s
3 0.573468 1 Pr s 2 -0.201173 1 Pr s
7 0.162884 1 Pr s 6 0.081271 1 Pr s
8 0.074293 1 Pr s 53 -0.053342 1 Pr dyy
55 -0.053585 1 Pr dzz 50 -0.049613 1 Pr dxx
Vector 3 Occ=1.000000D+00 E=-8.287493D+00
MO Center= -1.7D-01, -4.0D-06, 4.0D-05, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.703179 1 Pr px 11 0.312531 1 Pr px
17 -0.106045 1 Pr px
Vector 4 Occ=1.000000D+00 E=-8.254955D+00
MO Center= -1.7D-01, 7.1D-06, 4.4D-05, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.701455 1 Pr py 12 0.311441 1 Pr py
18 -0.100591 1 Pr py 16 0.063038 1 Pr pz
13 0.027993 1 Pr pz
Vector 5 Occ=1.000000D+00 E=-8.241151D+00
MO Center= -1.7D-01, -3.0D-06, -8.5D-05, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.701197 1 Pr pz 13 0.311313 1 Pr pz
19 -0.100455 1 Pr pz 15 -0.062990 1 Pr py
12 -0.027961 1 Pr py
Vector 6 Occ=1.000000D+00 E=-4.370536D+00
MO Center= -1.7D-01, -1.7D-05, 3.8D-05, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.579140 1 Pr dxx 35 -0.401876 1 Pr dyy
38 0.365081 1 Pr dxx 41 -0.253237 1 Pr dyy
37 -0.175313 1 Pr dzz 44 0.135182 1 Pr dxx
43 -0.110765 1 Pr dzz 47 -0.092839 1 Pr dyy
49 -0.040342 1 Pr dzz 34 -0.037609 1 Pr dxz
Vector 7 Occ=1.000000D+00 E=-4.338449D+00
MO Center= -1.7D-01, 3.4D-05, 9.3D-05, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.995295 1 Pr dxz 40 0.625938 1 Pr dxz
46 0.232846 1 Pr dxz 37 -0.146024 1 Pr dzz
35 0.093694 1 Pr dyy 43 -0.091863 1 Pr dzz
41 0.058869 1 Pr dyy 32 0.052533 1 Pr dxx
33 -0.036921 1 Pr dxy 49 -0.034144 1 Pr dzz
Vector 8 Occ=1.000000D+00 E=-4.333412D+00
MO Center= -1.7D-01, -2.5D-05, -1.9D-04, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.979776 1 Pr dxy 39 0.615899 1 Pr dxy
36 0.310925 1 Pr dyz 45 0.229581 1 Pr dxy
42 0.195464 1 Pr dyz 48 0.072894 1 Pr dyz
34 0.041430 1 Pr dxz 40 0.026037 1 Pr dxz
Vector 9 Occ=1.000000D+00 E=-4.318050D+00
MO Center= -1.7D-01, -4.5D-05, 1.1D-04, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.972117 1 Pr dyz 42 0.610764 1 Pr dyz
33 -0.308390 1 Pr dxy 48 0.229043 1 Pr dyz
39 -0.193742 1 Pr dxy 45 -0.072627 1 Pr dxy
35 -0.065297 1 Pr dyy 37 0.058358 1 Pr dzz
34 0.047240 1 Pr dxz 41 -0.041030 1 Pr dyy
Vector 10 Occ=1.000000D+00 E=-4.314069D+00
MO Center= -1.7D-01, 3.8D-05, -5.7D-05, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.544366 1 Pr dzz 35 -0.421744 1 Pr dyy
43 0.342144 1 Pr dzz 41 -0.264749 1 Pr dyy
34 0.250308 1 Pr dxz 40 0.157267 1 Pr dxz
49 0.128284 1 Pr dzz 32 -0.123482 1 Pr dxx
36 -0.118083 1 Pr dyz 47 -0.099650 1 Pr dyy
Vector 11 Occ=1.000000D+00 E=-1.571766D+00
MO Center= -1.7D-01, -1.6D-04, -5.8D-05, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.757865 1 Pr s 4 -0.529177 1 Pr s
8 -0.352007 1 Pr s 3 0.269903 1 Pr s
44 -0.197155 1 Pr dxx 47 -0.190414 1 Pr dyy
49 -0.188578 1 Pr dzz 50 -0.180317 1 Pr dxx
53 -0.181125 1 Pr dyy 55 -0.178541 1 Pr dzz
Vector 12 Occ=1.000000D+00 E=-9.122523D-01
MO Center= 1.7D-01, -1.1D-04, 1.2D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.459145 1 Pr px 20 0.382343 1 Pr px
14 0.370668 1 Pr px 122 0.223807 2 N s
11 0.131117 1 Pr px 126 0.106374 2 N s
26 0.103289 1 Pr px 17 0.088033 1 Pr px
118 -0.079229 2 N s 123 -0.063944 2 N px
Vector 13 Occ=1.000000D+00 E=-8.357575D-01
MO Center= -1.7D-01, -1.7D-04, -1.2D-03, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.542311 1 Pr py 21 0.451003 1 Pr py
15 0.422803 1 Pr py 12 0.149123 1 Pr py
27 0.111834 1 Pr py 18 0.097610 1 Pr py
25 0.048586 1 Pr pz 22 0.040406 1 Pr pz
16 0.037875 1 Pr pz 80 -0.028850 1 Pr fyzz
Vector 14 Occ=1.000000D+00 E=-8.309434D-01
MO Center= -1.8D-01, 2.0D-04, 1.1D-03, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.543309 1 Pr pz 22 0.449398 1 Pr pz
16 0.421512 1 Pr pz 13 0.148716 1 Pr pz
28 0.113400 1 Pr pz 19 0.096194 1 Pr pz
24 -0.048674 1 Pr py 21 -0.040260 1 Pr py
15 -0.037766 1 Pr py 81 -0.028934 1 Pr fzzz
Vector 15 Occ=1.000000D+00 E=-5.657044D-01
MO Center= 1.2D+00, -1.3D-04, -6.7D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.519920 2 N s 126 0.441769 2 N s
23 -0.277745 1 Pr px 20 -0.237654 1 Pr px
14 -0.212194 1 Pr px 118 -0.177853 2 N s
50 0.127743 1 Pr dxx 117 -0.115166 2 N s
5 0.113318 1 Pr s 53 -0.104840 1 Pr dyy
Vector 16 Occ=1.000000D+00 E=-2.420965D-01
MO Center= 1.3D+00, -4.5D-04, 1.6D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.439720 1 Pr dxy 124 0.347525 2 N py
128 0.324391 2 N py 57 0.246742 1 Pr dxy
120 0.237781 2 N py 63 0.224440 1 Pr fxxy
83 0.153363 1 Pr fxxy 73 0.151401 1 Pr fxxy
33 -0.130091 1 Pr dxy 93 0.120138 1 Pr fxxy
Vector 17 Occ=1.000000D+00 E=-2.419398D-01
MO Center= 1.3D+00, -1.1D-04, -1.4D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.444366 1 Pr dxz 125 0.347531 2 N pz
129 0.324457 2 N pz 58 0.248528 1 Pr dxz
121 0.237764 2 N pz 64 0.217877 1 Pr fxxz
84 0.149200 1 Pr fxxz 74 0.146702 1 Pr fxxz
34 -0.131198 1 Pr dxz 94 0.118004 1 Pr fxxz
Vector 18 Occ=0.000000D+00 E=-1.290234D-01
MO Center= 1.0D+00, 5.6D-04, -4.2D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.402296 1 Pr dxx 123 -0.310519 2 N px
127 -0.299086 2 N px 53 -0.242646 1 Pr dyy
55 -0.224914 1 Pr dzz 119 -0.216666 2 N px
56 0.208144 1 Pr dxx 65 -0.181191 1 Pr fxyy
67 -0.176110 1 Pr fxzz 26 -0.142191 1 Pr px
Vector 19 Occ=0.000000D+00 E=-8.510987D-02
MO Center= -8.6D-01, -1.8D-04, 1.8D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.569863 1 Pr s 10 0.471648 1 Pr s
26 -0.277446 1 Pr px 8 -0.214096 1 Pr s
29 -0.209093 1 Pr px 5 0.199848 1 Pr s
50 -0.199104 1 Pr dxx 4 -0.139129 1 Pr s
56 -0.111705 1 Pr dxx 23 0.093558 1 Pr px
Vector 20 Occ=0.000000D+00 E=-2.953202D-02
MO Center= -3.5D-01, -6.0D-02, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.893889 1 Pr dyz 54 0.882752 1 Pr dyz
66 -0.441479 1 Pr fxyz 63 -0.423826 1 Pr fxxy
76 -0.295606 1 Pr fxyz 73 -0.283058 1 Pr fxxy
86 -0.250417 1 Pr fxyz 57 0.246500 1 Pr dxy
83 -0.246100 1 Pr fxxy 96 -0.243757 1 Pr fxyz
Vector 21 Occ=0.000000D+00 E=-2.925938D-02
MO Center= -3.4D-01, 5.7D-02, 7.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.462723 1 Pr dyy 59 0.453949 1 Pr dyy
61 -0.439693 1 Pr dzz 55 -0.418225 1 Pr dzz
65 -0.411321 1 Pr fxyy 60 -0.296917 1 Pr dyz
64 -0.297585 1 Pr fxxz 54 -0.292897 1 Pr dyz
75 -0.272634 1 Pr fxyy 85 -0.227250 1 Pr fxyy
Vector 22 Occ=0.000000D+00 E=-2.754144D-02
MO Center= -5.5D-01, -5.9D-02, 1.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.753561 1 Pr fxxy 73 0.503781 1 Pr fxxy
57 -0.449130 1 Pr dxy 83 0.440279 1 Pr fxxy
51 -0.408569 1 Pr dxy 67 -0.385486 1 Pr fxzz
65 -0.358200 1 Pr fxyy 60 0.356075 1 Pr dyz
9 0.353586 1 Pr s 54 0.348792 1 Pr dyz
Vector 23 Occ=0.000000D+00 E=-2.725152D-02
MO Center= -5.2D-01, 7.2D-02, 5.8D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -0.550711 1 Pr fxzz 65 -0.510026 1 Pr fxyy
9 0.507474 1 Pr s 63 -0.474635 1 Pr fxxy
126 0.422697 2 N s 77 -0.361723 1 Pr fxzz
62 0.355859 1 Pr fxxx 56 -0.334541 1 Pr dxx
75 -0.333592 1 Pr fxyy 130 -0.330665 2 N s
Vector 24 Occ=0.000000D+00 E=-2.617280D-02
MO Center= -5.9D-01, -8.4D-03, -1.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.896016 1 Pr fxxz 74 0.599863 1 Pr fxxz
58 -0.574052 1 Pr dxz 84 0.529988 1 Pr fxxz
52 -0.520552 1 Pr dxz 31 0.391297 1 Pr pz
69 -0.382243 1 Pr fyyz 94 0.358404 1 Pr fxxz
79 -0.249387 1 Pr fyyz 89 -0.199639 1 Pr fyyz
Vector 25 Occ=0.000000D+00 E=-1.397459D-02
MO Center= -3.5D-01, -8.5D-03, -1.7D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.952083 1 Pr py 63 -0.597146 1 Pr fxxy
73 -0.382643 1 Pr fxxy 24 -0.262818 1 Pr py
83 -0.258878 1 Pr fxxy 68 0.194747 1 Pr fyyy
21 -0.183427 1 Pr py 88 0.181361 1 Pr fyyy
98 0.178932 1 Pr fyyy 27 -0.176663 1 Pr py
Vector 26 Occ=0.000000D+00 E=-1.337231D-02
MO Center= -3.2D-01, 2.9D-03, 1.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.934760 1 Pr pz 64 -0.648007 1 Pr fxxz
74 -0.417594 1 Pr fxxz 69 0.290828 1 Pr fyyz
84 -0.290381 1 Pr fxxz 25 -0.256343 1 Pr pz
89 0.235653 1 Pr fyyz 99 0.215242 1 Pr fyyz
79 0.207631 1 Pr fyyz 28 -0.179857 1 Pr pz
Vector 27 Occ=0.000000D+00 E= 5.399082D-04
MO Center= -1.1D-01, -3.2D-03, -7.1D-02, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.519504 1 Pr fxyz 76 1.011894 1 Pr fxyz
86 0.860078 1 Pr fxyz 70 -0.800902 1 Pr fyzz
96 0.554675 1 Pr fxyz 80 -0.533742 1 Pr fyzz
90 -0.456321 1 Pr fyzz 100 -0.305579 1 Pr fyzz
68 0.256747 1 Pr fyyy 60 0.244246 1 Pr dyz
Vector 28 Occ=0.000000D+00 E= 2.277405D-03
MO Center= -1.3D-01, 5.3D-03, 6.9D-02, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.891715 1 Pr fyyz 67 -0.719190 1 Pr fxzz
65 0.627116 1 Pr fxyy 79 0.593956 1 Pr fyyz
89 0.506595 1 Pr fyyz 77 -0.478613 1 Pr fxzz
75 0.418087 1 Pr fxyy 87 -0.409896 1 Pr fxzz
85 0.353030 1 Pr fxyy 99 0.338655 1 Pr fyyz
Vector 29 Occ=0.000000D+00 E= 1.615826D-02
MO Center= -9.2D-01, -3.1D-04, -1.2D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.584286 1 Pr s 130 -2.160841 2 N s
29 1.718865 1 Pr px 26 0.633046 1 Pr px
10 -0.584834 1 Pr s 59 -0.474967 1 Pr dyy
61 -0.462777 1 Pr dzz 67 0.292179 1 Pr fxzz
53 -0.249573 1 Pr dyy 55 -0.237501 1 Pr dzz
Vector 30 Occ=0.000000D+00 E= 2.017064D-02
MO Center= -1.4D-01, 8.0D-03, -6.6D-02, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -0.783742 1 Pr fyyz 65 0.737413 1 Pr fxyy
67 -0.694034 1 Pr fxzz 79 -0.521198 1 Pr fyyz
75 0.492029 1 Pr fxyy 77 -0.463612 1 Pr fxzz
89 -0.437209 1 Pr fyyz 85 0.420336 1 Pr fxyy
87 -0.400708 1 Pr fxzz 71 0.318177 1 Pr fzzz
Vector 31 Occ=0.000000D+00 E= 2.150594D-02
MO Center= -1.5D-01, -4.8D-03, 6.6D-02, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.248456 1 Pr fxyz 70 0.978236 1 Pr fyzz
76 0.833709 1 Pr fxyz 86 0.716696 1 Pr fxyz
80 0.655605 1 Pr fyzz 90 0.579771 1 Pr fyzz
96 0.494195 1 Pr fxyz 100 0.424530 1 Pr fyzz
68 -0.266805 1 Pr fyyy 63 -0.177356 1 Pr fxxy
Vector 32 Occ=0.000000D+00 E= 3.196250D-02
MO Center= 4.5D-01, 1.2D-04, 1.5D-04, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 7.012519 1 Pr s 10 -3.136614 1 Pr s
56 -1.389489 1 Pr dxx 59 -1.285173 1 Pr dyy
61 -1.278192 1 Pr dzz 50 -0.645115 1 Pr dxx
29 -0.437495 1 Pr px 53 -0.415016 1 Pr dyy
55 -0.410527 1 Pr dzz 8 -0.400876 1 Pr s
Vector 33 Occ=0.000000D+00 E= 7.781704D-02
MO Center= 2.2D-01, -5.7D-03, -1.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.151211 1 Pr dxy 27 -0.935568 1 Pr py
51 0.866505 1 Pr dxy 30 0.832463 1 Pr py
63 0.536191 1 Pr fxxy 83 0.480186 1 Pr fxxy
93 0.467038 1 Pr fxxy 98 0.421855 1 Pr fyyy
132 -0.402204 2 N py 100 0.388986 1 Pr fyzz
Vector 34 Occ=0.000000D+00 E= 7.800603D-02
MO Center= 2.2D-01, 3.7D-03, 1.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.143276 1 Pr dxz 28 -0.940192 1 Pr pz
52 0.862613 1 Pr dxz 31 0.835391 1 Pr pz
64 0.548953 1 Pr fxxz 84 0.488843 1 Pr fxxz
94 0.473870 1 Pr fxxz 99 0.434685 1 Pr fyyz
101 0.406879 1 Pr fzzz 133 -0.406496 2 N pz
Vector 35 Occ=0.000000D+00 E= 1.023232D-01
MO Center= 1.0D+00, 1.3D-03, -2.3D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.110934 1 Pr s 130 -3.356570 2 N s
131 2.187292 2 N px 26 1.958651 1 Pr px
29 1.221101 1 Pr px 10 -1.139833 1 Pr s
126 -1.034547 2 N s 56 0.909816 1 Pr dxx
97 -0.615490 1 Pr fxzz 95 -0.611825 1 Pr fxyy
Vector 36 Occ=0.000000D+00 E= 1.536850D-01
MO Center= 1.9D+00, 2.2D-05, 8.2D-05, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.772894 2 N py 27 -0.911266 1 Pr py
30 -0.728473 1 Pr py 128 -0.512364 2 N py
93 0.477443 1 Pr fxxy 98 0.386311 1 Pr fyyy
100 0.382034 1 Pr fyzz 51 -0.346304 1 Pr dxy
133 0.341550 2 N pz 57 -0.334218 1 Pr dxy
Vector 37 Occ=0.000000D+00 E= 1.536962D-01
MO Center= 1.9D+00, 1.3D-04, -1.1D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.770868 2 N pz 28 -0.928238 1 Pr pz
31 -0.722638 1 Pr pz 129 -0.512792 2 N pz
94 0.485085 1 Pr fxxz 99 0.395058 1 Pr fyyz
101 0.391499 1 Pr fzzz 52 -0.344899 1 Pr dxz
132 -0.341707 2 N py 58 -0.329014 1 Pr dxz
Vector 38 Occ=0.000000D+00 E= 1.822710D-01
MO Center= 6.4D-01, -2.9D-04, -9.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 7.287922 1 Pr s 130 -6.706888 2 N s
29 2.340990 1 Pr px 126 2.343063 2 N s
59 -1.203172 1 Pr dyy 61 -1.204016 1 Pr dzz
131 0.956761 2 N px 26 0.754261 1 Pr px
127 0.721345 2 N px 122 -0.455582 2 N s
Vector 39 Occ=0.000000D+00 E= 1.985964D-01
MO Center= 1.2D+00, -6.0D-04, 2.1D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 11.209055 1 Pr s 59 -4.167133 1 Pr dyy
61 -4.171610 1 Pr dzz 56 -3.069047 1 Pr dxx
130 2.705880 2 N s 126 -2.449532 2 N s
10 -2.212576 1 Pr s 131 -2.038672 2 N px
26 -1.108054 1 Pr px 53 -1.080834 1 Pr dyy
Vector 40 Occ=0.000000D+00 E= 2.120169D-01
MO Center= -7.5D-02, 6.1D-04, -1.5D-03, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.298969 1 Pr py 93 -2.745064 1 Pr fxxy
98 -2.660183 1 Pr fyyy 100 -2.666031 1 Pr fyzz
30 -1.191835 1 Pr py 88 -1.179409 1 Pr fyyy
90 -1.182067 1 Pr fyzz 83 -1.104662 1 Pr fxxy
18 -0.753035 1 Pr py 21 0.590525 1 Pr py
Vector 41 Occ=0.000000D+00 E= 2.127719D-01
MO Center= -8.0D-02, 3.7D-04, 2.0D-03, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 6.305907 1 Pr pz 94 -2.746731 1 Pr fxxz
99 -2.663339 1 Pr fyyz 101 -2.669142 1 Pr fzzz
31 -1.193251 1 Pr pz 89 -1.180518 1 Pr fyyz
91 -1.182942 1 Pr fzzz 84 -1.105434 1 Pr fxxz
19 -0.753482 1 Pr pz 22 0.592747 1 Pr pz
Vector 42 Occ=0.000000D+00 E= 2.385303D-01
MO Center= -4.1D-01, 9.6D-05, -2.1D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 16.301405 1 Pr s 26 4.493481 1 Pr px
56 -4.198273 1 Pr dxx 130 -3.672365 2 N s
59 -3.368949 1 Pr dyy 61 -3.370242 1 Pr dzz
10 -2.844505 1 Pr s 131 2.253438 2 N px
92 -1.857502 1 Pr fxxx 126 1.794445 2 N s
Vector 43 Occ=0.000000D+00 E= 3.521452D-01
MO Center= -1.7D-01, -6.6D-04, 3.3D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.896137 1 Pr dyz 113 -1.037988 1 Pr gyyyz
115 -1.032531 1 Pr gyzzz 106 -1.016394 1 Pr gxxyz
48 -0.635475 1 Pr dyz 36 0.304820 1 Pr dyz
42 0.274183 1 Pr dyz 54 -0.256249 1 Pr dyz
61 0.069291 1 Pr dzz 59 -0.064202 1 Pr dyy
Vector 44 Occ=0.000000D+00 E= 3.523027D-01
MO Center= -1.7D-01, 6.9D-04, -4.1D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.978876 1 Pr dyy 61 -0.916487 1 Pr dzz
112 -0.521297 1 Pr gyyyy 116 0.514525 1 Pr gzzzz
107 0.509786 1 Pr gxxzz 105 -0.506004 1 Pr gxxyy
47 -0.319374 1 Pr dyy 49 0.316024 1 Pr dzz
35 0.154012 1 Pr dyy 37 -0.150750 1 Pr dzz
Vector 45 Occ=0.000000D+00 E= 4.051392D-01
MO Center= -1.0D-01, 2.5D-04, 7.4D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.758174 1 Pr dxz 109 -1.063640 1 Pr gxyyz
111 -1.063387 1 Pr gxzzz 133 -0.998518 2 N pz
104 -0.905539 1 Pr gxxxz 28 0.765048 1 Pr pz
46 -0.614319 1 Pr dxz 31 0.486193 1 Pr pz
34 0.289150 1 Pr dxz 52 -0.285714 1 Pr dxz
Vector 46 Occ=0.000000D+00 E= 4.057364D-01
MO Center= -1.1D-01, 3.8D-04, -1.0D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.756104 1 Pr dxy 108 -1.066731 1 Pr gxyyy
110 -1.068576 1 Pr gxyzz 132 -0.996631 2 N py
103 -0.905241 1 Pr gxxxy 27 0.742774 1 Pr py
45 -0.614562 1 Pr dxy 30 0.487805 1 Pr py
33 0.289422 1 Pr dxy 51 -0.285376 1 Pr dxy
Vector 47 Occ=0.000000D+00 E= 4.136820D-01
MO Center= 2.3D-02, -1.8D-03, 3.3D-04, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 12.173833 1 Pr px 130 -9.204834 2 N s
56 5.052557 1 Pr dxx 126 -4.176220 2 N s
95 -3.720389 1 Pr fxyy 97 -3.720775 1 Pr fxzz
9 3.591651 1 Pr s 131 3.347959 2 N px
92 -3.006429 1 Pr fxxx 29 1.824393 1 Pr px
Vector 48 Occ=0.000000D+00 E= 4.567571D-01
MO Center= 5.2D-01, 1.2D-03, 8.0D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 8.090140 1 Pr px 130 -3.951943 2 N s
92 -3.676427 1 Pr fxxx 9 -3.212599 1 Pr s
95 -2.818788 1 Pr fxyy 97 -2.824428 1 Pr fxzz
56 2.316884 1 Pr dxx 61 2.325474 1 Pr dzz
59 2.301729 1 Pr dyy 131 1.824301 2 N px
Vector 49 Occ=0.000000D+00 E= 6.133662D-01
MO Center= -4.2D-02, -1.3D-04, 3.2D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.733106 1 Pr fxyz 66 -1.021665 1 Pr fxyz
86 -0.719365 1 Pr fxyz 76 -0.455634 1 Pr fxyz
100 -0.335395 1 Pr fyzz 144 0.252046 2 N dyz
97 0.181924 1 Pr fxzz 95 -0.178801 1 Pr fxyy
98 0.111558 1 Pr fyyy 54 0.096949 1 Pr dyz
Vector 50 Occ=0.000000D+00 E= 6.140435D-01
MO Center= -4.2D-02, 3.8D-04, -3.3D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.876887 1 Pr fxyy 97 -1.862293 1 Pr fxzz
65 -0.512953 1 Pr fxyy 67 0.513415 1 Pr fxzz
87 0.364052 1 Pr fxzz 85 -0.360858 1 Pr fxyy
96 0.362488 1 Pr fxyz 99 0.302739 1 Pr fyyz
75 -0.228861 1 Pr fxyy 77 0.229535 1 Pr fxzz
Vector 51 Occ=0.000000D+00 E= 6.287738D-01
MO Center= -1.8D-01, 5.4D-04, 1.4D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.440066 1 Pr fyyz 101 -0.787439 1 Pr fzzz
69 -0.642612 1 Pr fyyz 89 -0.456824 1 Pr fyyz
79 -0.282650 1 Pr fyyz 97 0.249774 1 Pr fxzz
71 0.212866 1 Pr fzzz 95 -0.203820 1 Pr fxyy
100 -0.178764 1 Pr fyzz 91 0.157802 1 Pr fzzz
Vector 52 Occ=0.000000D+00 E= 6.293819D-01
MO Center= -1.8D-01, -6.4D-04, -1.5D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.395943 1 Pr fyzz 98 -0.825027 1 Pr fyyy
70 -0.640743 1 Pr fyzz 96 0.507662 1 Pr fxyz
90 -0.465920 1 Pr fyzz 80 -0.283924 1 Pr fyzz
68 0.215073 1 Pr fyyy 99 0.187675 1 Pr fyyz
88 0.150594 1 Pr fyyy 66 -0.148540 1 Pr fxyz
Vector 53 Occ=0.000000D+00 E= 7.008060D-01
MO Center= -5.0D-01, -1.2D-03, 8.5D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 12.135541 1 Pr s 126 5.613660 2 N s
56 -5.230821 1 Pr dxx 59 -3.803919 1 Pr dyy
61 -3.803814 1 Pr dzz 92 -2.733666 1 Pr fxxx
127 -2.370976 2 N px 8 -1.894488 1 Pr s
10 -1.571390 1 Pr s 53 -1.278504 1 Pr dyy
Vector 54 Occ=0.000000D+00 E= 7.234679D-01
MO Center= 1.8D+00, -4.2D-04, -9.1D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.613302 2 N s 130 -5.022386 2 N s
122 -3.446721 2 N s 9 2.846888 1 Pr s
140 -1.984980 2 N dxx 143 -1.740077 2 N dyy
145 -1.740274 2 N dzz 29 1.187957 1 Pr px
92 1.027169 1 Pr fxxx 131 0.632094 2 N px
Vector 55 Occ=0.000000D+00 E= 7.334361D-01
MO Center= -9.6D-02, -7.7D-05, -2.1D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.160076 1 Pr fxxy 57 0.904652 1 Pr dxy
63 -0.621927 1 Pr fxxy 128 -0.496539 2 N py
24 -0.420445 1 Pr py 100 -0.404938 1 Pr fyzz
103 -0.373820 1 Pr gxxxy 98 -0.360270 1 Pr fyyy
90 0.328447 1 Pr fyzz 88 0.312776 1 Pr fyyy
Vector 56 Occ=0.000000D+00 E= 7.338031D-01
MO Center= -9.6D-02, 3.3D-04, 1.6D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.183377 1 Pr fxxz 58 0.903249 1 Pr dxz
64 -0.622091 1 Pr fxxz 129 -0.496974 2 N pz
25 -0.433312 1 Pr pz 104 -0.376850 1 Pr gxxxz
101 -0.356287 1 Pr fzzz 91 0.332348 1 Pr fzzz
89 0.318931 1 Pr fyyz 99 -0.317896 1 Pr fyyz
Vector 57 Occ=0.000000D+00 E= 7.727899D-01
MO Center= 1.2D-01, 4.3D-04, -6.9D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 9.576012 1 Pr py 98 -6.278348 1 Pr fyyy
100 -6.283397 1 Pr fyzz 93 -6.121936 1 Pr fxxy
24 3.448087 1 Pr py 83 -3.094759 1 Pr fxxy
88 -3.067258 1 Pr fyyy 90 -3.066515 1 Pr fyzz
21 2.473801 1 Pr py 18 -1.809335 1 Pr py
Vector 58 Occ=0.000000D+00 E= 7.740248D-01
MO Center= 1.2D-01, 2.0D-04, -2.9D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 9.554600 1 Pr pz 99 -6.267331 1 Pr fyyz
101 -6.272828 1 Pr fzzz 94 -6.108581 1 Pr fxxz
25 3.454070 1 Pr pz 84 -3.092562 1 Pr fxxz
89 -3.065724 1 Pr fyyz 91 -3.065053 1 Pr fzzz
22 2.470235 1 Pr pz 19 -1.809277 1 Pr pz
Vector 59 Occ=0.000000D+00 E= 8.411689D-01
MO Center= 1.3D+00, 9.5D-04, 9.9D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.571966 2 N s 127 -3.222391 2 N px
92 -2.930161 1 Pr fxxx 95 -2.841877 1 Pr fxyy
97 -2.843861 1 Pr fxzz 26 2.812927 1 Pr px
9 2.393047 1 Pr s 122 -1.426023 2 N s
102 -1.366510 1 Pr gxxxx 130 -1.359131 2 N s
Vector 60 Occ=0.000000D+00 E= 8.457312D-01
MO Center= 1.6D+00, -7.6D-04, -4.1D-05, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.323793 1 Pr py 98 -2.103520 1 Pr fyyy
100 -2.106108 1 Pr fyzz 128 -1.909598 2 N py
93 -1.159311 1 Pr fxxy 83 -0.915653 1 Pr fxxy
132 0.877045 2 N py 88 -0.848437 1 Pr fyyy
90 -0.847490 1 Pr fyzz 24 0.837258 1 Pr py
Vector 61 Occ=0.000000D+00 E= 8.459554D-01
MO Center= 1.6D+00, -2.8D-05, 1.6D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 3.379904 1 Pr pz 99 -2.140577 1 Pr fyyz
101 -2.143028 1 Pr fzzz 129 -1.906982 2 N pz
94 -1.195330 1 Pr fxxz 84 -0.935137 1 Pr fxxz
133 0.874594 2 N pz 89 -0.868134 1 Pr fyyz
91 -0.867359 1 Pr fzzz 25 0.861674 1 Pr pz
Vector 62 Occ=0.000000D+00 E= 9.826022D-01
MO Center= 7.8D-02, -7.7D-05, 7.8D-05, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 21.080584 1 Pr px 95 -10.267683 1 Pr fxyy
97 -10.268737 1 Pr fxzz 130 -8.026909 2 N s
126 -7.030352 2 N s 92 -6.981928 1 Pr fxxx
56 5.299252 1 Pr dxx 82 -3.074165 1 Pr fxxx
85 -2.953127 1 Pr fxyy 87 -2.952037 1 Pr fxzz
Vector 63 Occ=0.000000D+00 E= 1.037949D+00
MO Center= -1.3D-01, -8.5D-05, 1.0D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -4.993535 1 Pr fxxx 26 4.941939 1 Pr px
126 2.675750 2 N s 23 2.590157 1 Pr px
95 -2.587367 1 Pr fxyy 97 -2.590662 1 Pr fxzz
85 -2.142975 1 Pr fxyy 87 -2.142375 1 Pr fxzz
82 -1.762095 1 Pr fxxx 130 -1.344828 2 N s
Vector 64 Occ=0.000000D+00 E= 1.103078D+00
MO Center= 1.1D+00, -6.2D-05, 7.1D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.493681 1 Pr gxxyz 144 1.529674 2 N dyz
96 -1.467686 1 Pr fxyz 54 -0.372521 1 Pr dyz
60 -0.254332 1 Pr dyz 66 0.239907 1 Pr fxyz
113 -0.112010 1 Pr gyyyz 105 -0.108056 1 Pr gxxyy
107 0.107763 1 Pr gxxzz 86 0.102949 1 Pr fxyz
Vector 65 Occ=0.000000D+00 E= 1.103167D+00
MO Center= 1.1D+00, 1.3D-04, -6.6D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.245647 1 Pr gxxyy 107 -1.247281 1 Pr gxxzz
143 0.765366 2 N dyy 145 -0.764435 2 N dzz
95 -0.746184 1 Pr fxyy 97 0.723065 1 Pr fxzz
106 0.215754 1 Pr gxxyz 53 -0.186204 1 Pr dyy
55 0.186671 1 Pr dzz 144 0.132397 2 N dyz
Vector 66 Occ=0.000000D+00 E= 1.354028D+00
MO Center= 7.4D-01, 1.7D-05, -6.8D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -2.089371 1 Pr gxxxy 93 1.937426 1 Pr fxxy
141 1.535234 2 N dxy 51 1.465771 1 Pr dxy
128 -0.725932 2 N py 57 0.647665 1 Pr dxy
24 -0.574839 1 Pr py 27 -0.439282 1 Pr py
88 0.405770 1 Pr fyyy 90 0.403712 1 Pr fyzz
Vector 67 Occ=0.000000D+00 E= 1.354224D+00
MO Center= 7.4D-01, 3.6D-05, 9.9D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -2.094323 1 Pr gxxxz 94 1.935484 1 Pr fxxz
142 1.536277 2 N dxz 52 1.476674 1 Pr dxz
129 -0.726160 2 N pz 58 0.649723 1 Pr dxz
25 -0.572667 1 Pr pz 28 -0.436438 1 Pr pz
89 0.405041 1 Pr fyyz 91 0.403338 1 Pr fzzz
Vector 68 Occ=0.000000D+00 E= 1.457944D+00
MO Center= -1.7D-01, -1.1D-04, -5.9D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 -2.883334 1 Pr gyzzz 113 2.854986 1 Pr gyyyz
114 -1.030646 1 Pr gyyzz 116 0.201407 1 Pr gzzzz
112 0.196012 1 Pr gyyyy 110 0.167753 1 Pr gxyzz
8 0.123470 1 Pr s 55 -0.066704 1 Pr dzz
108 -0.066557 1 Pr gxyyy 50 -0.061428 1 Pr dxx
Vector 69 Occ=0.000000D+00 E= 1.457945D+00
MO Center= -1.7D-01, -1.2D-04, -6.1D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.143205 1 Pr gyyzz 116 -0.802714 1 Pr gzzzz
112 -0.792641 1 Pr gyyyy 115 -0.719844 1 Pr gyzzz
113 0.708033 1 Pr gyyyz 8 -0.496322 1 Pr s
55 0.258084 1 Pr dzz 50 0.247987 1 Pr dxx
53 0.240684 1 Pr dyy 7 -0.193571 1 Pr s
Vector 70 Occ=0.000000D+00 E= 1.463487D+00
MO Center= -1.6D-01, 4.4D-04, 1.1D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.259939 1 Pr gxyyz 111 -2.072206 1 Pr gxzzz
110 -0.521104 1 Pr gxyzz 108 0.178697 1 Pr gxyyy
114 0.095309 1 Pr gyyzz 112 -0.052731 1 Pr gyyyy
99 0.046703 1 Pr fyyz 53 0.041699 1 Pr dyy
115 -0.041841 1 Pr gyzzz 26 -0.031792 1 Pr px
Vector 71 Occ=0.000000D+00 E= 1.463662D+00
MO Center= -1.6D-01, 1.4D-04, 4.8D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 6.232781 1 Pr gxyzz 108 -2.099407 1 Pr gxyyy
109 0.527380 1 Pr gxyyz 111 -0.172629 1 Pr gxzzz
115 0.130144 1 Pr gyzzz 54 -0.061251 1 Pr dyz
100 0.057473 1 Pr fyzz 114 0.042620 1 Pr gyyzz
Vector 72 Occ=0.000000D+00 E= 1.570682D+00
MO Center= -1.3D-01, -3.8D-04, 2.2D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.372444 1 Pr dyz 113 -6.923567 1 Pr gyyyz
115 -6.924925 1 Pr gyzzz 106 -3.135198 1 Pr gxxyz
48 -1.291812 1 Pr dyz 60 0.918328 1 Pr dyz
36 -0.572885 1 Pr dyz 144 -0.412896 2 N dyz
51 0.362577 1 Pr dxy 108 -0.353129 1 Pr gxyyy
Vector 73 Occ=0.000000D+00 E= 1.570966D+00
MO Center= -1.3D-01, 4.7D-04, -2.7D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.273993 1 Pr dyy 55 -4.087111 1 Pr dzz
112 -3.538373 1 Pr gyyyy 116 3.374478 1 Pr gzzzz
107 1.729125 1 Pr gxxzz 105 -1.410970 1 Pr gxxyy
47 -0.653866 1 Pr dyy 49 0.636319 1 Pr dzz
54 0.623992 1 Pr dyz 113 -0.515951 1 Pr gyyyz
Vector 74 Occ=0.000000D+00 E= 1.593421D+00
MO Center= -1.4D-01, 1.0D-04, 1.2D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.168070 1 Pr dxz 109 -7.519024 1 Pr gxyyz
111 -7.536906 1 Pr gxzzz 104 -4.522300 1 Pr gxxxz
58 1.439163 1 Pr dxz 46 -1.236919 1 Pr dxz
34 -0.569869 1 Pr dxz 94 0.511783 1 Pr fxxz
51 -0.456971 1 Pr dxy 142 0.441996 2 N dxz
Vector 75 Occ=0.000000D+00 E= 1.594580D+00
MO Center= -1.4D-01, -8.7D-04, -1.1D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.179442 1 Pr dxy 108 -7.532342 1 Pr gxyyy
110 -7.554584 1 Pr gxyzz 103 -4.527448 1 Pr gxxxy
57 1.439479 1 Pr dxy 45 -1.239060 1 Pr dxy
33 -0.570497 1 Pr dxy 93 0.531664 1 Pr fxxy
52 0.455902 1 Pr dxz 141 0.445626 2 N dxy
Vector 76 Occ=0.000000D+00 E= 1.598789D+00
MO Center= 1.1D-01, 7.4D-04, 1.9D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.298902 1 Pr dxx 114 3.300098 1 Pr gyyzz
107 -3.081045 1 Pr gxxzz 105 -2.861235 1 Pr gxxyy
55 -1.932063 1 Pr dzz 116 1.775212 1 Pr gzzzz
53 -1.689962 1 Pr dyy 130 -1.580625 2 N s
112 1.526838 1 Pr gyyyy 92 1.513094 1 Pr fxxx
Vector 77 Occ=0.000000D+00 E= 1.614286D+00
MO Center= 2.3D-01, 6.6D-05, 8.3D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 9.284167 1 Pr gxxyz 54 -4.700327 1 Pr dyz
113 2.672821 1 Pr gyyyz 115 2.635795 1 Pr gyzzz
144 -0.949704 2 N dyz 48 0.731535 1 Pr dyz
96 0.687605 1 Pr fxyz 107 0.422605 1 Pr gxxzz
105 -0.406986 1 Pr gxxyy 60 -0.356988 1 Pr dyz
Vector 78 Occ=0.000000D+00 E= 1.614493D+00
MO Center= 2.3D-01, 1.8D-04, -4.9D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.764252 1 Pr gxxyy 107 -4.516875 1 Pr gxxzz
55 2.425582 1 Pr dzz 53 -2.282854 1 Pr dyy
116 -1.394117 1 Pr gzzzz 112 1.267656 1 Pr gyyyy
106 0.828527 1 Pr gxxyz 143 -0.480020 2 N dyy
145 0.468127 2 N dzz 54 -0.420396 1 Pr dyz
Vector 79 Occ=0.000000D+00 E= 1.794620D+00
MO Center= 7.9D-01, -5.0D-05, 2.0D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.718178 2 N s 127 -4.691497 2 N px
9 4.391566 1 Pr s 92 -3.803601 1 Pr fxxx
102 -3.088571 1 Pr gxxxx 56 -2.924251 1 Pr dxx
105 -2.892163 1 Pr gxxyy 107 -2.884192 1 Pr gxxzz
122 -2.151139 2 N s 55 -1.798805 1 Pr dzz
Vector 80 Occ=0.000000D+00 E= 1.949689D+00
MO Center= -1.8D-01, 3.1D-06, -1.5D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.387864 1 Pr py 27 9.074521 1 Pr py
93 -8.038450 1 Pr fxxy 83 -7.972645 1 Pr fxxy
88 -7.998220 1 Pr fyyy 90 -7.992585 1 Pr fyzz
98 -7.928857 1 Pr fyyy 100 -7.931628 1 Pr fyzz
18 -4.920386 1 Pr py 21 3.645064 1 Pr py
Vector 81 Occ=0.000000D+00 E= 1.951985D+00
MO Center= -1.8D-01, 6.2D-05, -2.4D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 14.398511 1 Pr pz 28 9.070246 1 Pr pz
94 -8.038710 1 Pr fxxz 84 -7.989272 1 Pr fxxz
89 -8.007163 1 Pr fyyz 91 -8.000949 1 Pr fzzz
99 -7.926465 1 Pr fyyz 101 -7.929508 1 Pr fzzz
19 -4.923122 1 Pr pz 22 3.650867 1 Pr pz
Vector 82 Occ=0.000000D+00 E= 2.067332D+00
MO Center= 7.9D-01, -7.1D-04, -8.2D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 7.907943 1 Pr gxxxy 51 -5.193713 1 Pr dxy
93 2.593263 1 Pr fxxy 141 2.427972 2 N dxy
108 2.326881 1 Pr gxyyy 110 2.325477 1 Pr gxyzz
128 -1.386470 2 N py 45 0.933036 1 Pr dxy
104 0.935687 1 Pr gxxxz 52 -0.614018 1 Pr dxz
Vector 83 Occ=0.000000D+00 E= 2.067755D+00
MO Center= 7.9D-01, 1.8D-04, 7.9D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 7.904771 1 Pr gxxxz 52 -5.185857 1 Pr dxz
94 2.580041 1 Pr fxxz 142 2.428836 2 N dxz
109 2.321500 1 Pr gxyyz 111 2.318287 1 Pr gxzzz
129 -1.387875 2 N pz 103 -0.936080 1 Pr gxxxy
46 0.930912 1 Pr dxz 51 0.614621 1 Pr dxy
Vector 84 Occ=0.000000D+00 E= 2.096330D+00
MO Center= 7.2D-01, 4.5D-04, -7.5D-05, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -6.995561 2 N s 26 6.831043 1 Pr px
92 -6.249380 1 Pr fxxx 23 6.054040 1 Pr px
95 -3.970174 1 Pr fxyy 97 -3.968525 1 Pr fxzz
85 -3.707919 1 Pr fxyy 87 -3.709510 1 Pr fxzz
102 -3.350310 1 Pr gxxxx 82 -3.279775 1 Pr fxxx
Vector 85 Occ=0.000000D+00 E= 2.141945D+00
MO Center= 6.1D-01, -9.3D-05, 1.6D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 16.087555 1 Pr px 23 12.934981 1 Pr px
95 -10.905269 1 Pr fxyy 97 -10.897749 1 Pr fxzz
92 -8.349918 1 Pr fxxx 82 -7.987151 1 Pr fxxx
85 -7.016682 1 Pr fxyy 87 -7.030072 1 Pr fxzz
130 -5.976138 2 N s 17 -4.568459 1 Pr px
Vector 86 Occ=0.000000D+00 E= 2.222217D+00
MO Center= 6.0D-01, -5.2D-06, -2.9D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.359659 2 N s 26 -6.230133 1 Pr px
23 -5.677141 1 Pr px 102 -4.389569 1 Pr gxxxx
95 4.218621 1 Pr fxyy 97 4.223356 1 Pr fxzz
9 3.171788 1 Pr s 114 3.105669 1 Pr gyyzz
82 3.068645 1 Pr fxxx 85 2.923683 1 Pr fxyy
Vector 87 Occ=0.000000D+00 E= 2.251144D+00
MO Center= -1.7D-01, 8.0D-04, 4.1D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.014253 1 Pr fyyz 99 -1.507752 1 Pr fyyz
69 -1.026689 1 Pr fyyz 91 -0.995314 1 Pr fzzz
79 -0.892034 1 Pr fyyz 87 -0.619244 1 Pr fxzz
85 0.572283 1 Pr fxyy 101 0.443414 1 Pr fzzz
95 -0.369550 1 Pr fxyy 71 0.330512 1 Pr fzzz
Vector 88 Occ=0.000000D+00 E= 2.251802D+00
MO Center= -1.7D-01, -8.3D-04, -5.1D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 2.933945 1 Pr fyzz 86 -1.552736 1 Pr fxyz
100 -1.385623 1 Pr fyzz 88 -0.992213 1 Pr fyyy
70 -0.987173 1 Pr fyzz 80 -0.852971 1 Pr fyzz
96 0.809757 1 Pr fxyz 98 0.524562 1 Pr fyyy
66 0.517033 1 Pr fxyz 76 0.443917 1 Pr fxyz
Vector 89 Occ=0.000000D+00 E= 2.269833D+00
MO Center= -1.8D-01, -2.7D-04, 8.7D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.853451 1 Pr fxyz 96 -2.515489 1 Pr fxyz
66 -1.623988 1 Pr fxyz 76 -1.407966 1 Pr fxyz
90 0.891590 1 Pr fyzz 106 -0.461489 1 Pr gxxyz
100 -0.401772 1 Pr fyzz 88 -0.370384 1 Pr fyyy
70 -0.303217 1 Pr fyzz 80 -0.265041 1 Pr fyzz
Vector 90 Occ=0.000000D+00 E= 2.270799D+00
MO Center= -1.8D-01, 9.9D-04, -7.3D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.508815 1 Pr fxyy 87 -2.444499 1 Pr fxzz
97 1.323777 1 Pr fxzz 95 -1.242686 1 Pr fxyy
65 -0.829523 1 Pr fxyy 67 0.828265 1 Pr fxzz
89 -0.785319 1 Pr fyyz 77 0.722207 1 Pr fxzz
75 -0.715791 1 Pr fxyy 99 0.400672 1 Pr fyyz
Vector 91 Occ=0.000000D+00 E= 2.318802D+00
MO Center= -2.3D-01, -7.3D-04, -2.6D-03, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.424922 1 Pr fxxy 93 -2.379804 1 Pr fxxy
103 -1.598956 1 Pr gxxxy 63 -1.046168 1 Pr fxxy
90 -0.910695 1 Pr fyzz 73 -0.896386 1 Pr fxxy
100 0.859459 1 Pr fyzz 98 0.740866 1 Pr fyyy
51 0.730047 1 Pr dxy 88 -0.662758 1 Pr fyyy
Vector 92 Occ=0.000000D+00 E= 2.319711D+00
MO Center= -2.3D-01, 3.0D-04, 2.2D-03, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.400728 1 Pr fxxz 94 -2.397775 1 Pr fxxz
104 -1.587635 1 Pr gxxxz 64 -1.047370 1 Pr fxxz
74 -0.901397 1 Pr fxxz 91 -0.804493 1 Pr fzzz
101 0.773213 1 Pr fzzz 52 0.725112 1 Pr dxz
99 0.673795 1 Pr fyyz 89 -0.596619 1 Pr fyyz
Vector 93 Occ=0.000000D+00 E= 2.513485D+00
MO Center= 4.7D-01, 1.8D-05, 1.5D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.436304 1 Pr px 85 -2.907812 1 Pr fxyy
87 -2.920511 1 Pr fxzz 140 -1.647226 2 N dxx
127 1.444197 2 N px 126 0.936150 2 N s
97 0.732671 1 Pr fxzz 95 0.726372 1 Pr fxyy
92 -0.681640 1 Pr fxxx 107 0.612469 1 Pr gxxzz
Vector 94 Occ=0.000000D+00 E= 2.867662D+00
MO Center= -1.4D-01, -1.5D-05, 2.6D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.858161 1 Pr s 102 -5.624985 1 Pr gxxxx
105 -5.413008 1 Pr gxxyy 107 -5.386557 1 Pr gxxzz
126 5.377244 2 N s 26 -4.615807 1 Pr px
114 -3.851466 1 Pr gyyzz 50 3.408057 1 Pr dxx
44 -3.325196 1 Pr dxx 47 -2.871537 1 Pr dyy
Vector 95 Occ=0.000000D+00 E= 3.909523D+00
MO Center= 1.6D+00, 1.4D-05, 9.3D-06, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.608071 2 N py 103 -1.396827 1 Pr gxxxy
120 -1.288502 2 N py 51 0.893038 1 Pr dxy
128 -0.769548 2 N py 21 -0.487475 1 Pr py
24 -0.413784 1 Pr py 93 -0.400707 1 Pr fxxy
88 0.352374 1 Pr fyyy 90 0.353178 1 Pr fyzz
Vector 96 Occ=0.000000D+00 E= 3.909603D+00
MO Center= 1.6D+00, -2.4D-06, 6.0D-06, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.608073 2 N pz 104 -1.396902 1 Pr gxxxz
121 -1.288490 2 N pz 52 0.892907 1 Pr dxz
129 -0.769516 2 N pz 22 -0.487833 1 Pr pz
25 -0.414759 1 Pr pz 94 -0.400426 1 Pr fxxz
89 0.352804 1 Pr fyyz 91 0.353465 1 Pr fzzz
Vector 97 Occ=0.000000D+00 E= 4.168903D+00
MO Center= -1.7D-01, -3.4D-04, -1.5D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 20.437626 1 Pr py 21 18.184449 1 Pr py
83 -16.371681 1 Pr fxxy 88 -16.353705 1 Pr fyyy
90 -16.350140 1 Pr fyzz 18 -10.726089 1 Pr py
98 -6.827980 1 Pr fyyy 100 -6.829134 1 Pr fyzz
27 6.692797 1 Pr py 93 -6.702955 1 Pr fxxy
Vector 98 Occ=0.000000D+00 E= 4.172465D+00
MO Center= -1.7D-01, 2.5D-04, 1.5D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 20.435047 1 Pr pz 22 18.206262 1 Pr pz
84 -16.382739 1 Pr fxxz 89 -16.359486 1 Pr fyyz
91 -16.355434 1 Pr fzzz 19 -10.737749 1 Pr pz
99 -6.825075 1 Pr fyyz 101 -6.826403 1 Pr fzzz
28 6.689978 1 Pr pz 94 -6.698542 1 Pr fxxz
Vector 99 Occ=0.000000D+00 E= 4.277169D+00
MO Center= 1.8D-01, 8.0D-05, -1.9D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 22.549989 1 Pr px 20 18.251919 1 Pr px
82 -17.752802 1 Pr fxxx 85 -17.688947 1 Pr fxyy
87 -17.690984 1 Pr fxzz 26 12.891525 1 Pr px
17 -11.508768 1 Pr px 95 -10.240466 1 Pr fxyy
97 -10.239640 1 Pr fxzz 92 -8.285788 1 Pr fxxx
Vector 100 Occ=0.000000D+00 E= 4.408763D+00
MO Center= -1.7D-01, -1.9D-04, 2.5D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 20.757171 1 Pr dyz 106 -12.718709 1 Pr gxxyz
113 -12.679257 1 Pr gyyyz 115 -12.679017 1 Pr gyzzz
48 -8.410756 1 Pr dyz 42 1.794750 1 Pr dyz
51 0.770523 1 Pr dxy 36 0.705834 1 Pr dyz
55 0.498541 1 Pr dzz 103 -0.488471 1 Pr gxxxy
Vector 101 Occ=0.000000D+00 E= 4.408994D+00
MO Center= -1.7D-01, 4.1D-04, -2.1D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 10.696006 1 Pr dyy 55 -10.009074 1 Pr dzz
107 6.575089 1 Pr gxxzz 112 -6.525680 1 Pr gyyyy
105 -6.111628 1 Pr gxxyy 116 6.121566 1 Pr gzzzz
47 -4.310085 1 Pr dyy 49 4.079781 1 Pr dzz
52 1.092407 1 Pr dxz 41 0.924601 1 Pr dyy
Vector 102 Occ=0.000000D+00 E= 4.457666D+00
MO Center= -1.3D-01, 2.2D-04, -9.0D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 21.352105 1 Pr dxz 104 -13.506453 1 Pr gxxxz
109 -13.032228 1 Pr gxyyz 111 -13.032237 1 Pr gxzzz
46 -8.532811 1 Pr dxz 40 1.801640 1 Pr dxz
51 -0.856350 1 Pr dxy 34 0.697043 1 Pr dxz
53 -0.589436 1 Pr dyy 58 0.539738 1 Pr dxz
Vector 103 Occ=0.000000D+00 E= 4.459687D+00
MO Center= -1.3D-01, -3.5D-03, -9.1D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.362684 1 Pr dxy 103 -13.511523 1 Pr gxxxy
108 -13.038427 1 Pr gxyyy 110 -13.038553 1 Pr gxyzz
45 -8.538626 1 Pr dxy 39 1.803724 1 Pr dxy
52 0.853948 1 Pr dxz 54 -0.742191 1 Pr dyz
33 0.697285 1 Pr dxy 57 0.540263 1 Pr dxy
Vector 104 Occ=0.000000D+00 E= 4.477296D+00
MO Center= -2.2D-01, 3.2D-03, 1.7D-03, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 12.178177 1 Pr dxx 102 -8.459296 1 Pr gxxxx
23 7.759064 1 Pr px 114 6.939229 1 Pr gyyzz
55 -6.524432 1 Pr dzz 85 -6.090894 1 Pr fxyy
87 -6.092597 1 Pr fxzz 82 -5.877796 1 Pr fxxx
20 5.673648 1 Pr px 53 -5.258802 1 Pr dyy
Vector 105 Occ=0.000000D+00 E= 4.777512D+00
MO Center= 1.3D+00, -1.4D-05, -1.4D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.190037 1 Pr px 123 2.476652 2 N px
102 2.312057 1 Pr gxxxx 140 -1.891214 2 N dxx
26 1.680211 1 Pr px 126 -1.592350 2 N s
95 -1.569558 1 Pr fxyy 97 -1.569143 1 Pr fxzz
127 1.444818 2 N px 92 1.360355 1 Pr fxxx
Vector 106 Occ=0.000000D+00 E= 4.849209D+00
MO Center= 1.7D+00, 2.6D-06, 9.6D-06, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.956449 2 N dyz 144 -1.014823 2 N dyz
106 0.563700 1 Pr gxxyz 96 0.466781 1 Pr fxyz
86 -0.130667 1 Pr fxyz 113 -0.095403 1 Pr gyyyz
115 -0.095451 1 Pr gyzzz 137 -0.095300 2 N dyy
139 0.095311 2 N dzz 60 0.093070 1 Pr dyz
Vector 107 Occ=0.000000D+00 E= 4.849213D+00
MO Center= 1.7D+00, 5.3D-06, -2.8D-06, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.978232 2 N dyy 139 -0.978218 2 N dzz
143 -0.507416 2 N dyy 145 0.507413 2 N dzz
105 0.281406 1 Pr gxxyy 107 -0.282268 1 Pr gxxzz
95 0.233485 1 Pr fxyy 97 -0.233352 1 Pr fxzz
138 0.190611 2 N dyz 144 -0.098872 2 N dyz
Vector 108 Occ=0.000000D+00 E= 5.066417D+00
MO Center= 1.7D+00, 7.6D-06, 3.4D-06, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -2.087950 1 Pr gxxxy 51 2.075406 1 Pr dxy
135 1.796662 2 N dxy 93 -1.449331 1 Pr fxxy
141 -1.454008 2 N dxy 24 1.296833 1 Pr py
108 -1.284402 1 Pr gxyyy 110 -1.284484 1 Pr gxyzz
104 -1.083465 1 Pr gxxxz 52 1.075426 1 Pr dxz
Vector 109 Occ=0.000000D+00 E= 5.066429D+00
MO Center= 1.7D+00, -3.5D-06, -6.6D-06, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -2.082424 1 Pr gxxxz 52 2.066575 1 Pr dxz
136 1.796730 2 N dxz 94 -1.449231 1 Pr fxxz
142 -1.453967 2 N dxz 25 1.297338 1 Pr pz
109 -1.279053 1 Pr gxyyz 111 -1.279116 1 Pr gxzzz
103 1.085648 1 Pr gxxxy 51 -1.078920 1 Pr dxy
Vector 110 Occ=0.000000D+00 E= 5.338188D+00
MO Center= 1.4D+00, -8.0D-06, 4.6D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.893964 2 N s 50 3.382171 1 Pr dxx
102 -2.997602 1 Pr gxxxx 20 2.650529 1 Pr px
114 2.535138 1 Pr gyyzz 55 -2.302196 1 Pr dzz
53 -2.270342 1 Pr dyy 105 -2.058954 1 Pr gxxyy
107 -2.039745 1 Pr gxxzz 127 -1.882858 2 N px
Vector 111 Occ=0.000000D+00 E= 6.913750D+00
MO Center= -1.7D-01, 1.2D-04, -1.3D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.728745 1 Pr fxyz 80 -2.800256 1 Pr fyzz
86 -2.394933 1 Pr fxyz 66 -2.331460 1 Pr fxyz
90 1.852610 1 Pr fyzz 70 1.762699 1 Pr fyzz
78 1.022497 1 Pr fyyy 96 0.776977 1 Pr fxyz
68 -0.633186 1 Pr fyyy 88 -0.585951 1 Pr fyyy
Vector 112 Occ=0.000000D+00 E= 6.914102D+00
MO Center= -1.7D-01, -1.2D-04, 1.2D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 3.248381 1 Pr fyyz 69 -2.027750 1 Pr fyyz
89 -2.001178 1 Pr fyyz 75 1.520075 1 Pr fxyy
77 -1.484870 1 Pr fxzz 81 -0.978701 1 Pr fzzz
85 -0.970861 1 Pr fxyy 87 0.959162 1 Pr fxzz
65 -0.948754 1 Pr fxyy 67 0.930119 1 Pr fxzz
Vector 113 Occ=0.000000D+00 E= 6.929204D+00
MO Center= -1.7D-01, 2.5D-04, 1.9D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.189912 1 Pr fxyz 86 -2.688427 1 Pr fxyz
66 -2.621979 1 Pr fxyz 73 1.548874 1 Pr fxxy
80 1.464620 1 Pr fyzz 83 -1.025089 1 Pr fxxy
78 -1.000586 1 Pr fyyy 63 -0.957025 1 Pr fxxy
70 -0.920773 1 Pr fyzz 90 -0.921838 1 Pr fyzz
Vector 114 Occ=0.000000D+00 E= 6.930409D+00
MO Center= -1.7D-01, -9.2D-05, -1.7D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.360777 1 Pr fxyy 77 -2.365095 1 Pr fxzz
79 -1.837071 1 Pr fyyz 85 -1.550223 1 Pr fxyy
65 -1.480927 1 Pr fxyy 67 1.476676 1 Pr fxzz
87 1.481854 1 Pr fxzz 76 -1.299343 1 Pr fxyz
74 1.253545 1 Pr fxxz 89 1.233643 1 Pr fyyz
Vector 115 Occ=0.000000D+00 E= 6.950516D+00
MO Center= -1.7D-01, -1.6D-04, -9.5D-04, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.495488 1 Pr fxxy 83 -2.292917 1 Pr fxxy
63 -2.161389 1 Pr fxxy 80 -1.947267 1 Pr fyzz
76 -1.755924 1 Pr fxyz 90 1.282389 1 Pr fyzz
70 1.219779 1 Pr fyzz 86 1.125181 1 Pr fxyz
66 1.100383 1 Pr fxyz 93 0.857658 1 Pr fxxy
Vector 116 Occ=0.000000D+00 E= 6.951665D+00
MO Center= -1.7D-01, 5.9D-05, 8.1D-04, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.634288 1 Pr fxxz 84 -2.270964 1 Pr fxxz
64 -2.235114 1 Pr fxxz 81 -1.145652 1 Pr fzzz
94 0.913134 1 Pr fxxz 91 0.885967 1 Pr fzzz
77 0.786344 1 Pr fxzz 75 -0.767873 1 Pr fxyy
71 0.728937 1 Pr fzzz 87 -0.500403 1 Pr fxzz
Vector 117 Occ=0.000000D+00 E= 7.234438D+00
MO Center= -5.3D-02, 6.2D-06, 9.0D-05, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 3.470995 1 Pr fxyy 87 3.486009 1 Pr fxzz
23 -3.055930 1 Pr px 77 -2.192267 1 Pr fxzz
75 -2.168582 1 Pr fxyy 72 1.838173 1 Pr fxxx
20 -1.636727 1 Pr px 67 1.420006 1 Pr fxzz
65 1.404981 1 Pr fxyy 17 1.267790 1 Pr px
Vector 118 Occ=0.000000D+00 E= 7.921603D+00
MO Center= -2.2D-01, -1.3D-04, 5.5D-06, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.528738 1 Pr s 105 -5.191861 1 Pr gxxyy
107 -5.170729 1 Pr gxxzz 44 -4.762382 1 Pr dxx
47 -4.360646 1 Pr dyy 49 -4.340814 1 Pr dzz
114 -4.120606 1 Pr gyyzz 102 -3.561226 1 Pr gxxxx
20 3.304331 1 Pr px 50 3.051817 1 Pr dxx
Vector 119 Occ=0.000000D+00 E= 8.428940D+00
MO Center= -1.7D-01, 1.3D-04, -6.2D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 40.442539 1 Pr py 18 -23.024978 1 Pr py
83 -20.879088 1 Pr fxxy 88 -20.863744 1 Pr fyyy
90 -20.858135 1 Pr fyzz 24 18.381085 1 Pr py
73 -5.166241 1 Pr fxxy 78 -5.179491 1 Pr fyyy
80 -5.188109 1 Pr fyzz 98 -4.970085 1 Pr fyyy
Vector 120 Occ=0.000000D+00 E= 8.435014D+00
MO Center= -1.7D-01, 3.5D-05, -2.0D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 40.434603 1 Pr pz 19 -23.010964 1 Pr pz
84 -20.882707 1 Pr fxxz 89 -20.858065 1 Pr fyyz
91 -20.851548 1 Pr fzzz 25 18.372723 1 Pr pz
79 -5.181919 1 Pr fyyz 81 -5.191872 1 Pr fzzz
74 -5.155178 1 Pr fxxz 99 -4.967683 1 Pr fyyz
Vector 121 Occ=0.000000D+00 E= 8.571724D+00
MO Center= -8.7D-02, -4.7D-05, 2.4D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 42.075038 1 Pr px 17 -24.595759 1 Pr px
82 -22.792098 1 Pr fxxx 85 -22.700349 1 Pr fxyy
87 -22.702724 1 Pr fxzz 23 20.660996 1 Pr px
26 8.866528 1 Pr px 95 -7.287614 1 Pr fxyy
97 -7.286821 1 Pr fxzz 92 -6.722798 1 Pr fxxx
Vector 122 Occ=0.000000D+00 E= 1.114209D+01
MO Center= -1.7D-01, -2.1D-04, -3.0D-04, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 8.069930 1 Pr dyy 55 -7.470300 1 Pr dzz
54 -6.838068 1 Pr dyz 47 -4.761058 1 Pr dyy
107 4.753987 1 Pr gxxzz 112 -4.699733 1 Pr gyyyy
49 4.452063 1 Pr dzz 116 4.364447 1 Pr gzzzz
105 -4.322512 1 Pr gxxyy 48 4.053974 1 Pr dyz
Vector 123 Occ=0.000000D+00 E= 1.114212D+01
MO Center= -1.7D-01, 2.1D-04, 1.6D-04, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 15.688149 1 Pr dyz 48 -9.300781 1 Pr dyz
106 -9.162891 1 Pr gxxyz 113 -9.150438 1 Pr gyyyz
115 -9.150495 1 Pr gyzzz 42 7.063033 1 Pr dyz
53 3.578981 1 Pr dyy 55 -3.200091 1 Pr dzz
36 -3.135156 1 Pr dyz 47 -2.106915 1 Pr dyy
Vector 124 Occ=0.000000D+00 E= 1.116803D+01
MO Center= -1.7D-01, 2.5D-05, 3.1D-04, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 17.492836 1 Pr dxz 104 -10.434814 1 Pr gxxxz
46 -10.242033 1 Pr dxz 109 -10.214748 1 Pr gxyyz
111 -10.214742 1 Pr gxzzz 40 7.691437 1 Pr dxz
34 -3.397617 1 Pr dxz 53 -1.443152 1 Pr dyy
55 1.297147 1 Pr dzz 47 0.849712 1 Pr dyy
Vector 125 Occ=0.000000D+00 E= 1.117121D+01
MO Center= -1.7D-01, 2.8D-05, -1.5D-04, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.617499 1 Pr dxy 103 -10.509142 1 Pr gxxxy
45 -10.315471 1 Pr dxy 108 -10.287473 1 Pr gxyyy
110 -10.287452 1 Pr gxyzz 39 7.747193 1 Pr dxy
33 -3.422405 1 Pr dxy 54 -1.833225 1 Pr dyz
48 1.087248 1 Pr dyz 106 1.070717 1 Pr gxxyz
Vector 126 Occ=0.000000D+00 E= 1.126163D+01
MO Center= -1.6D-01, -2.1D-05, -1.5D-05, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 11.104309 1 Pr dxx 102 -7.039351 1 Pr gxxxx
44 -6.541886 1 Pr dxx 114 6.049670 1 Pr gyyzz
55 -5.935603 1 Pr dzz 53 -4.795623 1 Pr dyy
38 4.596558 1 Pr dxx 105 -4.058678 1 Pr gxxyy
107 -3.392990 1 Pr gxxzz 116 3.357451 1 Pr gzzzz
Vector 127 Occ=0.000000D+00 E= 1.272590D+01
MO Center= 1.7D+00, 3.5D-08, 1.4D-07, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.229971 2 N s 126 5.336391 2 N s
134 -3.195458 2 N dxx 137 -3.211410 2 N dyy
139 -3.211410 2 N dzz 143 -2.329975 2 N dyy
145 -2.329977 2 N dzz 140 -2.244339 2 N dxx
118 -1.854698 2 N s 130 -1.171972 2 N s
Vector 128 Occ=0.000000D+00 E= 1.836989D+01
MO Center= -1.7D-01, 2.9D-06, 2.5D-06, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 23.726762 1 Pr py 73 -17.804016 1 Pr fxxy
78 -17.806191 1 Pr fyyy 80 -17.805725 1 Pr fyzz
21 15.813273 1 Pr py 83 -10.869979 1 Pr fxxy
88 -10.864933 1 Pr fyyy 90 -10.865255 1 Pr fyzz
24 10.006126 1 Pr py 15 9.805957 1 Pr py
Vector 129 Occ=0.000000D+00 E= 1.837974D+01
MO Center= -1.7D-01, 6.3D-08, -6.1D-06, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 23.732463 1 Pr pz 74 -17.802858 1 Pr fxxz
79 -17.804417 1 Pr fyyz 81 -17.803955 1 Pr fzzz
22 15.801982 1 Pr pz 84 -10.863888 1 Pr fxxz
89 -10.859306 1 Pr fyyz 91 -10.859628 1 Pr fzzz
25 10.001423 1 Pr pz 16 9.805795 1 Pr pz
Vector 130 Occ=0.000000D+00 E= 1.845951D+01
MO Center= -1.7D-01, -5.3D-07, 4.5D-06, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 22.850045 1 Pr px 72 -18.134001 1 Pr fxxx
75 -18.132937 1 Pr fxyy 77 -18.133034 1 Pr fxzz
20 17.406828 1 Pr px 82 -12.248327 1 Pr fxxx
85 -12.238640 1 Pr fxyy 87 -12.238563 1 Pr fxzz
23 11.504989 1 Pr px 14 9.911306 1 Pr px
Vector 131 Occ=0.000000D+00 E= 2.459329D+01
MO Center= -1.6D-01, -1.6D-09, 1.2D-07, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 31.743508 1 Pr s 4 -21.519459 1 Pr s
32 -12.177392 1 Pr dxx 35 -12.137467 1 Pr dyy
37 -12.136917 1 Pr dzz 3 10.650494 1 Pr s
8 6.039603 1 Pr s 7 4.268277 1 Pr s
2 -4.167831 1 Pr s 44 -4.103534 1 Pr dxx
Vector 132 Occ=0.000000D+00 E= 4.942191D+01
MO Center= 1.7D+00, 1.3D-08, 3.2D-08, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.855206 2 N s 122 5.397635 2 N s
118 -4.327915 2 N s 117 2.611903 2 N s
137 -2.469176 2 N dyy 139 -2.469176 2 N dzz
134 -2.446328 2 N dxx 143 -2.354006 2 N dyy
145 -2.354007 2 N dzz 140 -2.324151 2 N dxx
Vector 133 Occ=0.000000D+00 E= 6.244433D+01
MO Center= -1.7D-01, 5.0D-06, 2.7D-07, r^2= 9.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 22.851313 1 Pr py 73 -10.457883 1 Pr fxxy
78 -10.458654 1 Pr fyyy 80 -10.458695 1 Pr fyzz
15 8.519683 1 Pr py 24 3.227776 1 Pr py
12 3.086295 1 Pr py 83 -2.648751 1 Pr fxxy
88 -2.646839 1 Pr fyyy 90 -2.646819 1 Pr fyzz
Vector 134 Occ=0.000000D+00 E= 6.245547D+01
MO Center= -1.7D-01, -3.8D-07, 8.6D-06, r^2= 9.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 22.846577 1 Pr pz 74 -10.455318 1 Pr fxxz
79 -10.456164 1 Pr fyyz 81 -10.456176 1 Pr fzzz
16 8.518063 1 Pr pz 25 3.226726 1 Pr pz
13 3.085677 1 Pr pz 84 -2.647804 1 Pr fxxz
89 -2.645855 1 Pr fyyz 91 -2.645850 1 Pr fzzz
Vector 135 Occ=0.000000D+00 E= 6.248255D+01
MO Center= -1.7D-01, -3.6D-06, -7.5D-06, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 22.636305 1 Pr px 72 -10.599451 1 Pr fxxx
75 -10.599504 1 Pr fxyy 77 -10.599472 1 Pr fxzz
14 8.582192 1 Pr px 23 3.752793 1 Pr px
82 -3.125966 1 Pr fxxx 85 -3.121109 1 Pr fxyy
87 -3.121126 1 Pr fxzz 11 3.096503 1 Pr px
Vector 136 Occ=0.000000D+00 E= 8.661784D+01
MO Center= -1.7D-01, -8.0D-07, -1.3D-06, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 35.136840 1 Pr s 4 -28.912901 1 Pr s
3 20.932783 1 Pr s 32 -11.450393 1 Pr dxx
35 -11.435604 1 Pr dyy 37 -11.435578 1 Pr dzz
2 -9.494828 1 Pr s 8 4.289531 1 Pr s
7 4.199159 1 Pr s 44 -2.632618 1 Pr dxx
Vector 137 Occ=0.000000D+00 E= 1.004161D+02
MO Center= -1.7D-01, 3.1D-08, 4.4D-07, r^2= 4.8D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 8.365904 1 Pr s 5 7.682803 1 Pr s
4 -7.074658 1 Pr s 2 -5.037706 1 Pr s
32 -2.251564 1 Pr dxx 35 -2.249297 1 Pr dyy
37 -2.249291 1 Pr dzz 1 1.179120 1 Pr s
6 -1.117162 1 Pr s 8 0.850092 1 Pr s
Vector 138 Occ=0.000000D+00 E= 1.574085D+02
MO Center= -1.7D-01, 2.3D-07, 3.7D-07, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 36.494655 1 Pr px 14 -26.712502 1 Pr px
62 -24.273396 1 Pr fxxx 65 -24.273290 1 Pr fxyy
67 -24.273339 1 Pr fxzz 72 -15.476954 1 Pr fxxx
75 -15.477134 1 Pr fxyy 77 -15.477097 1 Pr fxzz
20 -9.606084 1 Pr px 19 7.359505 1 Pr pz
Vector 139 Occ=0.000000D+00 E= 1.574201D+02
MO Center= -1.7D-01, -2.2D-07, 3.1D-08, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 36.941748 1 Pr py 15 -27.038633 1 Pr py
63 -24.567345 1 Pr fxxy 68 -24.567414 1 Pr fyyy
70 -24.567393 1 Pr fyzz 73 -15.658833 1 Pr fxxy
78 -15.658812 1 Pr fyyy 80 -15.658828 1 Pr fyzz
21 -9.739319 1 Pr py 19 -5.489751 1 Pr pz
Vector 140 Occ=0.000000D+00 E= 1.574321D+02
MO Center= -1.7D-01, -2.9D-08, -2.3D-07, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 36.368630 1 Pr pz 16 -26.618857 1 Pr pz
64 -24.186069 1 Pr fxxz 69 -24.186068 1 Pr fyyz
71 -24.186064 1 Pr fzzz 74 -15.415902 1 Pr fxxz
79 -15.415935 1 Pr fyyz 81 -15.415938 1 Pr fzzz
22 -9.588075 1 Pr pz 17 -7.911517 1 Pr px
Vector 141 Occ=0.000000D+00 E= 2.467708D+02
MO Center= -1.7D-01, -3.1D-08, -4.1D-07, r^2= 3.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 21.418640 1 Pr s 5 21.357135 1 Pr s
4 -19.242289 1 Pr s 2 -11.834368 1 Pr s
32 -6.461767 1 Pr dxx 35 -6.454108 1 Pr dyy
37 -6.454096 1 Pr dzz 6 -2.712500 1 Pr s
8 2.567651 1 Pr s 7 2.381852 1 Pr s
Vector 142 Occ=0.000000D+00 E= 4.775519D+02
MO Center= -1.7D-01, 1.5D-09, -4.0D-08, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 22.938809 1 Pr s 5 17.092721 1 Pr s
2 -16.735501 1 Pr s 4 -15.762855 1 Pr s
32 -4.902469 1 Pr dxx 35 -4.896617 1 Pr dyy
37 -4.896617 1 Pr dzz 6 -3.190597 1 Pr s
8 2.100988 1 Pr s 7 1.801216 1 Pr s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 8 7 10 9 6
overlap 1.000 1.000 1.000 1.000 1.000 0.887 0.764 0.609 0.875 0.816
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 18 16 17 17 16
overlap 1.000 1.000 1.000 1.000 0.998 0.966 0.722 0.728 0.680 0.687
alpha 21 22 23 24 25 26 27 28 29 30
beta 19 23 24 22 20 21 25 26 27 28
overlap 0.992 0.715 0.840 0.695 0.794 0.775 0.947 0.919 0.975 0.978
alpha 31 32 33 34 35 36 37 38 39 40
beta 29 32 33 34 35 36 37 38 39 40
overlap 0.965 0.993 0.990 0.990 0.986 0.996 0.996 0.961 0.966 0.998
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 44 43 46 45 47 48 50 49
overlap 0.998 0.988 0.998 0.999 0.998 0.998 0.970 0.965 0.830 0.767
alpha 51 52 53 54 55 56 57 58 59 60
beta 52 51 53 54 56 55 57 58 59 60
overlap 0.774 0.839 0.979 0.976 0.956 0.955 0.999 0.999 0.995 0.999
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 65 64 66 67 68 69 71
overlap 0.999 0.998 0.998 1.000 1.000 0.998 0.998 0.986 0.986 0.999
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 73 72 75 74 76 78 77 79 80
overlap 0.999 0.990 0.991 0.995 0.994 0.996 0.993 0.994 0.998 1.000
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 89 86 90 87 88
overlap 1.000 0.999 0.999 0.991 0.992 0.749 0.976 0.789 0.825 0.803
alpha 91 92 93 94 95 96 97 98 99 100
beta 92 91 93 94 95 96 97 98 99 101
overlap 0.975 0.970 0.999 1.000 0.998 0.998 1.000 1.000 1.000 0.995
alpha 101 102 103 104 105 106 107 108 109 110
beta 100 103 102 104 105 107 106 108 109 110
overlap 0.997 0.997 0.997 0.997 1.000 1.000 1.000 0.942 0.942 1.000
alpha 111 112 113 114 115 116 117 118 119 120
beta 113 114 112 111 116 115 117 118 119 120
overlap 0.697 0.758 0.870 0.894 0.812 0.773 0.999 1.000 1.000 1.000
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 125 124 126 127 128 129 130
overlap 1.000 0.928 0.935 0.983 0.977 0.998 1.000 1.000 1.000 1.000
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 134 133 135 136 137 140 139 138
overlap 1.000 1.000 0.999 1.000 1.000 1.000 1.000 0.992 0.999 0.992
alpha 141 142
beta 141 142
overlap 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 6.0056 (Exact = 6.0000)
center of mass
--------------
x = -0.00459835 y = -0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 -0.000000000000 0.000000000000
-0.000000000000 158.570967788573 0.000000000000
0.000000000000 0.000000000000 158.570967788573
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -17.000000 38.000000
1 1 0 0 -1.317175 -6.821783 -6.899300 12.403908
1 0 1 0 0.001489 -0.000267 0.001756 -0.000000
1 0 0 1 0.000862 0.000620 0.000241 0.000000
2 2 0 0 -34.851983 -64.486672 -45.506635 75.141324
2 1 1 0 -0.000956 -0.004893 0.003937 0.000000
2 1 0 1 -0.017419 -0.020242 0.002823 -0.000000
2 0 2 0 -28.880575 -19.103260 -9.777315 0.000000
2 0 1 1 0.000995 0.001858 -0.000863 -0.000000
2 0 0 2 -28.898263 -19.130368 -9.767895 0.000000
Line search:
step= 1.00 grad=-5.2D-04 hess= 6.1D-04 energy= -571.714064 mode=bracket
new step= 0.43 predicted energy= -571.714265
--------
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 Pr 59.0000 -0.16164025 -0.00000000 0.00000000
2 N 7.0000 1.68634769 0.00000000 -0.00000000
Atomic Mass
-----------
Pr 140.907400
N 14.003070
Effective nuclear repulsion energy (a.u.) 118.2638689564
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
4.2852538454 -0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=N1Pr1 charge=0 mult=5
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
Pr Def2-TZVP 27 116 10s7p5d4f1g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 38
Alpha electrons : 21
Beta electrons : 17
Charge : 0
Spin multiplicity: 5
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 145
number of shells: 38
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Pr 1.85 123 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
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.69292E-08
Largest S eigenvalue : 6.13505E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
9.69D-08 3.02D-06 6.14D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=N1Pr1 charge=0 mult=5
Time after variat. SCF: 2065.7
Time prior to 1st pass: 2065.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.22 62220668
Stack Space remaining (MW): 62.26 62257948
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -571.7141007854 -6.34D+02 3.52D-04 2.31D-03 2067.5
1.60D-04 1.24D-03
d= 0,ls=0.0,diis 2 -571.7142332023 -1.32D-04 1.54D-04 7.58D-05 2069.1
9.37D-05 5.74D-05
d= 0,ls=0.0,diis 3 -571.7141548735 7.83D-05 1.20D-04 2.73D-04 2070.8
8.92D-05 2.35D-04
d= 0,ls=0.0,diis 4 -571.7142525995 -9.77D-05 4.53D-05 2.87D-05 2072.6
2.36D-05 2.01D-05
d= 0,ls=0.0,diis 5 -571.7142617514 -9.15D-06 1.64D-05 9.79D-07 2074.2
3.69D-06 6.49D-07
d= 0,ls=0.0,diis 6 -571.7142620676 -3.16D-07 2.27D-05 1.14D-07 2075.9
2.55D-06 1.16D-07
d= 0,ls=0.0,diis 7 -571.7142622453 -1.78D-07 1.81D-05 5.42D-08 2077.6
8.87D-07 3.63D-08
d= 0,ls=0.0,diis 8 -571.7142623291 -8.37D-08 1.60D-05 5.19D-08 2079.3
4.42D-07 3.46D-08
d= 0,ls=0.0,diis 9 -571.7142623899 -6.08D-08 2.43D-05 4.80D-08 2081.0
6.63D-07 3.31D-08
d= 0,ls=0.0,diis 10 -571.7142624613 -7.14D-08 3.39D-05 4.52D-08 2082.6
9.77D-07 3.19D-08
d= 0,ls=0.0,diis 11 -571.7142625221 -6.07D-08 1.64D-05 4.29D-08 2084.5
5.29D-07 3.10D-08
d= 0,ls=0.0,diis 12 -571.7142625379 -1.58D-08 8.02D-06 4.26D-08 2086.1
2.82D-07 3.09D-08
Total DFT energy = -571.714262537899
One electron energy = -1088.429910962743
Coulomb energy = 493.836470999069
Exchange-Corr. energy = -39.259465585223
Nuclear repulsion energy = 62.138643010998
Numeric. integr. density = 38.000002864761
Total iterative time = 20.4s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.429768D+01
MO Center= 1.7D+00, 8.1D-08, -5.4D-09, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.558781 2 N s 118 0.458132 2 N s
126 0.038934 2 N s 122 0.026389 2 N s
Vector 2 Occ=1.000000D+00 E=-1.161340D+01
MO Center= -1.6D-01, 4.5D-06, 2.6D-06, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.107408 1 Pr s 4 -1.001681 1 Pr s
3 0.572719 1 Pr s 2 -0.200663 1 Pr s
7 0.162989 1 Pr s 6 0.081696 1 Pr s
8 0.074253 1 Pr s 55 -0.053582 1 Pr dzz
53 -0.053235 1 Pr dyy 50 -0.048962 1 Pr dxx
Vector 3 Occ=1.000000D+00 E=-8.349373D+00
MO Center= -1.6D-01, -1.1D-05, 2.2D-05, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.703447 1 Pr px 11 0.312584 1 Pr px
17 -0.102733 1 Pr px
Vector 4 Occ=1.000000D+00 E=-8.334492D+00
MO Center= -1.6D-01, 5.8D-07, -2.3D-05, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.700932 1 Pr py 12 0.311201 1 Pr py
18 -0.098508 1 Pr py 16 0.064881 1 Pr pz
13 0.028798 1 Pr pz
Vector 5 Occ=1.000000D+00 E=-8.328171D+00
MO Center= -1.6D-01, 9.1D-06, 4.5D-07, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.700968 1 Pr pz 13 0.311112 1 Pr pz
19 -0.098128 1 Pr pz 15 -0.064775 1 Pr py
12 -0.028757 1 Pr py
Vector 6 Occ=1.000000D+00 E=-4.434015D+00
MO Center= -1.6D-01, 9.3D-07, 6.2D-05, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.013443 1 Pr dxy 39 0.634535 1 Pr dxy
45 0.236763 1 Pr dxy 36 -0.172917 1 Pr dyz
42 -0.107840 1 Pr dyz 34 0.073191 1 Pr dxz
40 0.045844 1 Pr dxz 48 -0.040931 1 Pr dyz
Vector 7 Occ=1.000000D+00 E=-4.422949D+00
MO Center= -1.6D-01, -3.2D-05, -1.9D-04, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.929372 1 Pr dxz 40 0.582978 1 Pr dxz
37 0.247915 1 Pr dzz 46 0.216963 1 Pr dxz
35 -0.164770 1 Pr dyy 43 0.155196 1 Pr dzz
41 -0.102693 1 Pr dyy 32 -0.083934 1 Pr dxx
33 -0.068112 1 Pr dxy 49 0.058445 1 Pr dzz
Vector 8 Occ=1.000000D+00 E=-4.415331D+00
MO Center= -1.6D-01, -4.7D-05, 5.9D-05, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.506554 1 Pr dzz 32 -0.437283 1 Pr dxx
34 -0.369298 1 Pr dxz 43 0.318136 1 Pr dzz
38 -0.274333 1 Pr dxx 40 -0.232134 1 Pr dxz
36 -0.136219 1 Pr dyz 49 0.118383 1 Pr dzz
44 -0.100849 1 Pr dxx 46 -0.085860 1 Pr dxz
Vector 9 Occ=1.000000D+00 E=-4.412292D+00
MO Center= -1.6D-01, 6.0D-05, -2.4D-05, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.004839 1 Pr dyz 42 0.629965 1 Pr dyz
48 0.235758 1 Pr dyz 33 0.174334 1 Pr dxy
39 0.109757 1 Pr dxy 34 -0.086491 1 Pr dxz
37 0.063816 1 Pr dzz 40 -0.054389 1 Pr dxz
32 -0.048284 1 Pr dxx 45 0.040305 1 Pr dxy
Vector 10 Occ=1.000000D+00 E=-4.410137D+00
MO Center= -1.6D-01, 7.1D-06, 8.9D-05, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.566203 1 Pr dyy 32 -0.392628 1 Pr dxx
41 0.356166 1 Pr dyy 38 -0.247081 1 Pr dxx
34 0.220363 1 Pr dxz 37 -0.175204 1 Pr dzz
40 0.138809 1 Pr dxz 47 0.131692 1 Pr dyy
43 -0.109175 1 Pr dzz 44 -0.090068 1 Pr dxx
Vector 11 Occ=1.000000D+00 E=-1.614801D+00
MO Center= -1.5D-01, -8.5D-05, -4.8D-05, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.759782 1 Pr s 4 -0.530555 1 Pr s
8 -0.347445 1 Pr s 3 0.269948 1 Pr s
47 -0.194687 1 Pr dyy 44 -0.193717 1 Pr dxx
49 -0.193755 1 Pr dzz 50 -0.186440 1 Pr dxx
53 -0.171772 1 Pr dyy 55 -0.170373 1 Pr dzz
Vector 12 Occ=1.000000D+00 E=-9.582357D-01
MO Center= 2.2D-01, -6.5D-05, -5.2D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.428195 1 Pr px 14 0.363918 1 Pr px
20 0.350683 1 Pr px 122 0.242442 2 N s
11 0.128960 1 Pr px 126 0.114606 2 N s
26 0.104029 1 Pr px 17 0.101675 1 Pr px
118 -0.084878 2 N s 123 -0.081034 2 N px
Vector 13 Occ=1.000000D+00 E=-8.705329D-01
MO Center= -1.7D-01, 1.4D-04, 5.0D-04, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.538514 1 Pr py 21 0.459289 1 Pr py
15 0.428154 1 Pr py 12 0.150919 1 Pr py
27 0.114410 1 Pr py 18 0.102176 1 Pr py
25 0.049765 1 Pr pz 22 0.042450 1 Pr pz
16 0.039578 1 Pr pz 80 -0.027527 1 Pr fyzz
Vector 14 Occ=1.000000D+00 E=-8.680658D-01
MO Center= -1.7D-01, -1.6D-04, -5.5D-04, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.539005 1 Pr pz 22 0.458542 1 Pr pz
16 0.427693 1 Pr pz 13 0.150750 1 Pr pz
28 0.115041 1 Pr pz 19 0.101637 1 Pr pz
24 -0.049817 1 Pr py 21 -0.042374 1 Pr py
15 -0.039517 1 Pr py 81 -0.026718 1 Pr fzzz
Vector 15 Occ=1.000000D+00 E=-6.142308D-01
MO Center= 1.3D+00, 9.4D-05, 3.3D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.531675 2 N s 126 0.431190 2 N s
23 -0.289437 1 Pr px 20 -0.246641 1 Pr px
14 -0.216494 1 Pr px 118 -0.178731 2 N s
50 0.128813 1 Pr dxx 117 -0.115649 2 N s
5 0.107539 1 Pr s 53 -0.099656 1 Pr dyy
Vector 16 Occ=1.000000D+00 E=-2.840238D-01
MO Center= 1.1D+00, 6.2D-04, 6.8D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.385927 1 Pr dxx 123 -0.375741 2 N px
65 -0.324596 1 Pr fxyy 127 -0.297001 2 N px
119 -0.257036 2 N px 55 -0.231468 1 Pr dzz
53 -0.224075 1 Pr dyy 75 -0.203506 1 Pr fxyy
85 -0.199636 1 Pr fxyy 62 0.157084 1 Pr fxxx
Vector 17 Occ=1.000000D+00 E=-2.666052D-01
MO Center= 8.1D-01, -1.6D-02, -5.1D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.840958 1 Pr fxyz 70 0.537766 1 Pr fyzz
76 0.540370 1 Pr fxyz 63 -0.427187 1 Pr fxxy
86 0.423261 1 Pr fxyz 80 0.345098 1 Pr fyzz
51 -0.339286 1 Pr dxy 90 0.290119 1 Pr fyzz
124 -0.287463 2 N py 73 -0.279084 1 Pr fxxy
Vector 18 Occ=1.000000D+00 E=-2.646783D-01
MO Center= 8.9D-01, 1.5D-02, 5.9D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.437787 1 Pr fxyy 67 -0.405935 1 Pr fxzz
64 -0.383969 1 Pr fxxz 52 -0.357556 1 Pr dxz
125 -0.299195 2 N pz 75 0.282263 1 Pr fxyy
129 -0.263033 2 N pz 77 -0.260577 1 Pr fxzz
74 -0.251304 1 Pr fxxz 69 -0.241841 1 Pr fyyz
Vector 19 Occ=1.000000D+00 E=-2.503533D-01
MO Center= 2.1D-01, -4.5D-02, -5.6D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.745115 1 Pr fxyy 67 -0.668731 1 Pr fxzz
69 -0.545315 1 Pr fyyz 75 0.481977 1 Pr fxyy
66 -0.438012 1 Pr fxyz 77 -0.430971 1 Pr fxzz
85 0.373948 1 Pr fxyy 79 -0.352485 1 Pr fyyz
87 -0.345659 1 Pr fxzz 70 -0.324464 1 Pr fyzz
Vector 20 Occ=1.000000D+00 E=-2.490829D-01
MO Center= 2.8D-01, 4.6D-02, 4.8D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.240800 1 Pr fxyz 76 0.800914 1 Pr fxyz
70 0.689701 1 Pr fyzz 86 0.631816 1 Pr fxyz
80 0.443632 1 Pr fyzz 90 0.340526 1 Pr fyzz
51 0.310841 1 Pr dxy 96 0.292534 1 Pr fxyz
65 0.272686 1 Pr fxyy 67 -0.242201 1 Pr fxzz
Vector 21 Occ=1.000000D+00 E=-1.422282D-01
MO Center= -8.4D-01, -1.1D-03, -1.1D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.796401 1 Pr s 26 -0.333794 1 Pr px
10 0.298437 1 Pr s 8 -0.217353 1 Pr s
50 -0.218124 1 Pr dxx 5 0.210052 1 Pr s
29 -0.201223 1 Pr px 4 -0.147755 1 Pr s
56 -0.125674 1 Pr dxx 97 0.120370 1 Pr fxzz
Vector 22 Occ=0.000000D+00 E=-7.726255D-02
MO Center= -4.1D-01, -2.3D-03, -1.4D-02, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.699328 1 Pr fxzz 65 0.694501 1 Pr fxyy
62 -0.464982 1 Pr fxxx 77 0.458336 1 Pr fxzz
75 0.455012 1 Pr fxyy 126 -0.420469 2 N s
56 0.364919 1 Pr dxx 87 0.354965 1 Pr fxzz
85 0.352326 1 Pr fxyy 69 0.314218 1 Pr fyyz
Vector 23 Occ=0.000000D+00 E=-6.458846D-02
MO Center= -4.1D-01, -2.0D-03, 3.8D-02, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.107889 1 Pr fxxz 74 0.733749 1 Pr fxxz
84 0.606778 1 Pr fxxz 69 -0.540472 1 Pr fyyz
52 -0.462134 1 Pr dxz 58 -0.454920 1 Pr dxz
79 -0.359245 1 Pr fyyz 94 0.353016 1 Pr fxxz
89 -0.306929 1 Pr fyyz 65 0.232788 1 Pr fxyy
Vector 24 Occ=0.000000D+00 E=-6.023024D-02
MO Center= -4.4D-01, -6.8D-04, -2.5D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.075963 1 Pr fxxy 73 0.715027 1 Pr fxxy
83 0.591864 1 Pr fxxy 51 -0.484732 1 Pr dxy
57 -0.486017 1 Pr dxy 68 -0.387671 1 Pr fyyy
93 0.347136 1 Pr fxxy 78 -0.256655 1 Pr fyyy
88 -0.224367 1 Pr fyyy 66 0.215516 1 Pr fxyz
Vector 25 Occ=0.000000D+00 E=-5.027664D-02
MO Center= -2.2D-01, 1.3D-02, 8.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.046215 1 Pr dyz 60 1.031944 1 Pr dyz
36 -0.277748 1 Pr dyz 70 0.205459 1 Pr fyzz
106 -0.192556 1 Pr gxxyz 113 -0.178450 1 Pr gyyyz
115 -0.177550 1 Pr gyzzz 96 -0.165664 1 Pr fxyz
48 0.155607 1 Pr dyz 66 -0.154343 1 Pr fxyz
Vector 26 Occ=0.000000D+00 E=-5.004867D-02
MO Center= -2.0D-01, -8.7D-03, -7.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -0.529590 1 Pr dzz 53 0.522409 1 Pr dyy
61 -0.521265 1 Pr dzz 59 0.516765 1 Pr dyy
69 -0.175747 1 Pr fyyz 54 0.163364 1 Pr dyz
60 0.161212 1 Pr dyz 37 0.141056 1 Pr dzz
35 -0.138241 1 Pr dyy 79 -0.116549 1 Pr fyyz
Vector 27 Occ=0.000000D+00 E=-3.667845D-02
MO Center= -5.1D-01, 3.3D-03, 1.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.936415 1 Pr py 63 -0.356503 1 Pr fxxy
57 -0.329319 1 Pr dxy 24 -0.245608 1 Pr py
51 -0.234820 1 Pr dxy 73 -0.233106 1 Pr fxxy
83 -0.179675 1 Pr fxxy 21 -0.161229 1 Pr py
68 0.161508 1 Pr fyyy 93 -0.140242 1 Pr fxxy
Vector 28 Occ=0.000000D+00 E=-3.659433D-02
MO Center= -5.5D-01, -6.5D-03, 2.4D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.947435 1 Pr pz 58 -0.356155 1 Pr dxz
64 -0.304623 1 Pr fxxz 52 -0.258174 1 Pr dxz
25 -0.248610 1 Pr pz 69 0.231594 1 Pr fyyz
74 -0.197616 1 Pr fxxz 22 -0.163045 1 Pr pz
79 0.160044 1 Pr fyyz 84 -0.149421 1 Pr fxxz
Vector 29 Occ=0.000000D+00 E=-2.509207D-02
MO Center= -1.2D-01, 4.6D-03, -9.5D-02, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.387461 1 Pr fxyz 76 0.928656 1 Pr fxyz
70 -0.907950 1 Pr fyzz 86 0.777590 1 Pr fxyz
80 -0.609428 1 Pr fyzz 90 -0.517351 1 Pr fyzz
96 0.481151 1 Pr fxyz 100 -0.339462 1 Pr fyzz
68 0.232702 1 Pr fyyy 63 0.206839 1 Pr fxxy
Vector 30 Occ=0.000000D+00 E=-2.310789D-02
MO Center= -1.7D-01, -2.6D-03, 6.4D-02, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.901566 1 Pr fyyz 67 -0.662581 1 Pr fxzz
79 0.601578 1 Pr fyyz 65 0.517977 1 Pr fxyy
89 0.503340 1 Pr fyyz 77 -0.444357 1 Pr fxzz
9 0.380312 1 Pr s 87 -0.381120 1 Pr fxzz
71 -0.365166 1 Pr fzzz 75 0.345984 1 Pr fxyy
Vector 31 Occ=0.000000D+00 E=-9.400184D-03
MO Center= -1.1D+00, 3.0D-04, 4.2D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.904416 1 Pr s 130 -1.749616 2 N s
29 1.504631 1 Pr px 26 0.564115 1 Pr px
10 -0.547169 1 Pr s 126 0.365353 2 N s
56 -0.336876 1 Pr dxx 59 -0.291621 1 Pr dyy
67 0.285929 1 Pr fxzz 61 -0.277884 1 Pr dzz
Vector 32 Occ=0.000000D+00 E= 2.469103D-02
MO Center= 3.3D-01, -7.0D-04, 2.8D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 6.869679 1 Pr s 10 -3.124794 1 Pr s
59 -1.232423 1 Pr dyy 61 -1.232124 1 Pr dzz
56 -1.225729 1 Pr dxx 50 -0.582823 1 Pr dxx
53 -0.399026 1 Pr dyy 55 -0.397980 1 Pr dzz
8 -0.369143 1 Pr s 29 -0.324244 1 Pr px
Vector 33 Occ=0.000000D+00 E= 5.906471D-02
MO Center= 2.3D-01, 6.8D-03, 1.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.135322 1 Pr dxy 51 0.907247 1 Pr dxy
30 0.868084 1 Pr py 27 -0.807284 1 Pr py
63 0.462503 1 Pr fxxy 132 -0.428727 2 N py
83 0.408619 1 Pr fxxy 100 0.382855 1 Pr fyzz
98 0.368859 1 Pr fyyy 128 -0.352706 2 N py
Vector 34 Occ=0.000000D+00 E= 5.976324D-02
MO Center= 2.2D-01, -6.0D-03, -1.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.147876 1 Pr dxz 52 0.908081 1 Pr dxz
31 0.866813 1 Pr pz 28 -0.816586 1 Pr pz
64 0.452714 1 Pr fxxz 133 -0.425599 2 N pz
84 0.404015 1 Pr fxxz 99 0.377867 1 Pr fyyz
101 0.378333 1 Pr fzzz 129 -0.354370 2 N pz
Vector 35 Occ=0.000000D+00 E= 8.939931D-02
MO Center= 7.4D-01, 4.8D-04, 2.3D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.247680 1 Pr s 130 -3.805868 2 N s
131 2.104217 2 N px 26 1.969259 1 Pr px
29 1.523990 1 Pr px 126 -1.058983 2 N s
56 1.049764 1 Pr dxx 10 -1.007883 1 Pr s
97 -0.581201 1 Pr fxzz 95 -0.570639 1 Pr fxyy
Vector 36 Occ=0.000000D+00 E= 1.512310D-01
MO Center= 1.9D+00, 5.7D-04, 1.0D-05, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.774258 2 N py 27 -0.853373 1 Pr py
30 -0.719095 1 Pr py 128 -0.512593 2 N py
93 0.453070 1 Pr fxxy 100 0.378911 1 Pr fyzz
98 0.373981 1 Pr fyyy 51 -0.344945 1 Pr dxy
57 -0.274428 1 Pr dxy 83 0.219485 1 Pr fxxy
Vector 37 Occ=0.000000D+00 E= 1.513706D-01
MO Center= 1.9D+00, 3.8D-05, -9.6D-05, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.776799 2 N pz 28 -0.840698 1 Pr pz
31 -0.723959 1 Pr pz 129 -0.511596 2 N pz
94 0.447012 1 Pr fxxz 101 0.370412 1 Pr fzzz
99 0.368445 1 Pr fyyz 52 -0.346079 1 Pr dxz
58 -0.281461 1 Pr dxz 84 0.216235 1 Pr fxxz
Vector 38 Occ=0.000000D+00 E= 1.648342D-01
MO Center= 8.9D-01, -1.9D-04, 5.4D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 7.474232 1 Pr s 130 -5.651847 2 N s
29 2.251749 1 Pr px 126 1.732189 2 N s
59 -1.575478 1 Pr dyy 61 -1.574778 1 Pr dzz
127 0.790395 2 N px 56 -0.488234 1 Pr dxx
53 -0.411372 1 Pr dyy 55 -0.411615 1 Pr dzz
Vector 39 Occ=0.000000D+00 E= 1.894667D-01
MO Center= 1.3D+00, -1.4D-03, -3.7D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.520176 1 Pr s 130 3.978397 2 N s
59 -3.586019 1 Pr dyy 61 -3.586273 1 Pr dzz
126 -3.004279 2 N s 56 -2.575419 1 Pr dxx
131 -2.288385 2 N px 10 -1.951200 1 Pr s
26 -1.109287 1 Pr px 53 -0.931518 1 Pr dyy
Vector 40 Occ=0.000000D+00 E= 1.963076D-01
MO Center= -7.9D-02, 1.5D-03, 1.2D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.234159 1 Pr py 93 -2.731219 1 Pr fxxy
98 -2.617378 1 Pr fyyy 100 -2.614152 1 Pr fyzz
30 -1.228331 1 Pr py 88 -1.158785 1 Pr fyyy
90 -1.155381 1 Pr fyzz 83 -1.088327 1 Pr fxxy
18 -0.742248 1 Pr py 28 0.621974 1 Pr pz
Vector 41 Occ=0.000000D+00 E= 1.968007D-01
MO Center= -7.4D-02, -6.1D-04, 2.2D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 6.241936 1 Pr pz 94 -2.736481 1 Pr fxxz
99 -2.620704 1 Pr fyyz 101 -2.620568 1 Pr fzzz
31 -1.224930 1 Pr pz 89 -1.160660 1 Pr fyyz
91 -1.159241 1 Pr fzzz 84 -1.090693 1 Pr fxxz
19 -0.742804 1 Pr pz 27 -0.622442 1 Pr py
Vector 42 Occ=0.000000D+00 E= 2.206301D-01
MO Center= -5.3D-01, -1.1D-05, -1.0D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 17.734432 1 Pr s 56 -4.397328 1 Pr dxx
26 4.331062 1 Pr px 130 -3.955771 2 N s
59 -3.759639 1 Pr dyy 61 -3.759296 1 Pr dzz
10 -3.085843 1 Pr s 131 2.176066 2 N px
126 1.719095 2 N s 95 -1.692861 1 Pr fxyy
Vector 43 Occ=0.000000D+00 E= 3.299027D-01
MO Center= -1.7D-01, 1.5D-04, 2.5D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.953243 1 Pr dyy 61 -0.953955 1 Pr dzz
112 -0.508036 1 Pr gyyyy 116 0.507225 1 Pr gzzzz
105 -0.501853 1 Pr gxxyy 107 0.499009 1 Pr gxxzz
47 -0.320489 1 Pr dyy 49 0.320732 1 Pr dzz
35 0.154371 1 Pr dyy 37 -0.154286 1 Pr dzz
Vector 44 Occ=0.000000D+00 E= 3.299648D-01
MO Center= -1.7D-01, 2.2D-04, -3.5D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.907034 1 Pr dyz 113 -1.015624 1 Pr gyyyz
115 -1.016848 1 Pr gyzzz 106 -0.996704 1 Pr gxxyz
48 -0.641259 1 Pr dyz 36 0.308636 1 Pr dyz
42 0.272668 1 Pr dyz 54 -0.267105 1 Pr dyz
96 -0.057658 1 Pr fxyz 61 0.025745 1 Pr dzz
Vector 45 Occ=0.000000D+00 E= 3.880255D-01
MO Center= -6.0D-02, 5.6D-04, 7.5D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.777608 1 Pr dxy 132 -1.043401 2 N py
108 -1.034833 1 Pr gxyyy 110 -1.027955 1 Pr gxyzz
103 -0.860239 1 Pr gxxxy 27 0.826603 1 Pr py
45 -0.610784 1 Pr dxy 30 0.500973 1 Pr py
51 -0.295617 1 Pr dxy 33 0.288798 1 Pr dxy
Vector 46 Occ=0.000000D+00 E= 3.892587D-01
MO Center= -6.1D-02, -2.4D-04, 3.5D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.773842 1 Pr dxz 109 -1.037227 1 Pr gxyyz
111 -1.035991 1 Pr gxzzz 133 -1.040391 2 N pz
104 -0.866990 1 Pr gxxxz 28 0.818213 1 Pr pz
46 -0.611736 1 Pr dxz 31 0.500313 1 Pr pz
52 -0.293868 1 Pr dxz 34 0.288976 1 Pr dxz
Vector 47 Occ=0.000000D+00 E= 3.982240D-01
MO Center= -1.6D-01, 3.2D-04, 3.1D-04, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 10.764813 1 Pr px 130 -8.776128 2 N s
56 4.701037 1 Pr dxx 126 -4.141241 2 N s
9 4.011454 1 Pr s 95 -3.207077 1 Pr fxyy
97 -3.214889 1 Pr fxzz 131 3.095343 2 N px
92 -2.368521 1 Pr fxxx 29 1.859028 1 Pr px
Vector 48 Occ=0.000000D+00 E= 4.344450D-01
MO Center= 7.2D-01, -8.7D-04, -2.4D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.764329 1 Pr px 130 -5.251389 2 N s
92 -4.144027 1 Pr fxxx 97 -3.292138 1 Pr fxzz
95 -3.259391 1 Pr fxyy 56 2.949484 1 Pr dxx
9 -2.645756 1 Pr s 59 2.435367 1 Pr dyy
61 2.435779 1 Pr dzz 131 2.434412 2 N px
Vector 49 Occ=0.000000D+00 E= 5.835995D-01
MO Center= -6.4D-02, -7.5D-04, 6.8D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.763741 1 Pr fxyy 97 -1.680493 1 Pr fxzz
99 -1.028532 1 Pr fyyz 67 0.415117 1 Pr fxzz
65 -0.408238 1 Pr fxyy 101 0.372057 1 Pr fzzz
87 0.272906 1 Pr fxzz 85 -0.247399 1 Pr fxyy
69 0.231238 1 Pr fyyz 77 0.169385 1 Pr fxzz
Vector 50 Occ=0.000000D+00 E= 5.847870D-01
MO Center= -7.3D-02, 1.3D-04, -8.1D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.285677 1 Pr fxyz 100 1.272802 1 Pr fyzz
66 -0.791843 1 Pr fxyz 86 -0.503689 1 Pr fxyz
98 -0.386044 1 Pr fyyy 76 -0.320718 1 Pr fxyz
70 -0.276332 1 Pr fyzz 144 0.201782 2 N dyz
90 -0.168738 1 Pr fyzz 106 -0.118954 1 Pr gxxyz
Vector 51 Occ=0.000000D+00 E= 6.079141D-01
MO Center= -1.4D-01, 8.6D-04, 1.7D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 -2.098372 1 Pr fyzz 96 1.907914 1 Pr fxyz
98 0.707527 1 Pr fyyy 70 0.534068 1 Pr fyzz
66 -0.525416 1 Pr fxyz 86 -0.373236 1 Pr fxyz
90 0.374409 1 Pr fyzz 76 -0.238763 1 Pr fxyz
80 0.230279 1 Pr fyzz 68 -0.178685 1 Pr fyyy
Vector 52 Occ=0.000000D+00 E= 6.092297D-01
MO Center= -1.5D-01, -7.0D-04, -9.9D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.221361 1 Pr fyyz 95 0.841322 1 Pr fxyy
97 -0.762273 1 Pr fxzz 101 -0.724208 1 Pr fzzz
69 -0.565333 1 Pr fyyz 89 -0.392709 1 Pr fyyz
79 -0.243647 1 Pr fyyz 96 0.244411 1 Pr fxyz
67 0.224090 1 Pr fxzz 65 -0.219699 1 Pr fxyy
Vector 53 Occ=0.000000D+00 E= 6.774360D-01
MO Center= -2.7D-01, -7.5D-04, -1.2D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 11.646239 1 Pr s 56 -5.293369 1 Pr dxx
126 3.916966 2 N s 59 -3.761787 1 Pr dyy
61 -3.761385 1 Pr dzz 92 -2.821013 1 Pr fxxx
127 -2.601085 2 N px 8 -1.829052 1 Pr s
10 -1.683492 1 Pr s 53 -1.300638 1 Pr dyy
Vector 54 Occ=0.000000D+00 E= 7.046010D-01
MO Center= 1.7D+00, 2.0D-04, -6.1D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.167936 2 N s 130 -5.333309 2 N s
9 5.257232 1 Pr s 122 -3.459068 2 N s
140 -1.919889 2 N dxx 143 -1.753509 2 N dyy
145 -1.753182 2 N dzz 29 1.171546 1 Pr px
59 -1.102143 1 Pr dyy 61 -1.102138 1 Pr dzz
Vector 55 Occ=0.000000D+00 E= 7.178403D-01
MO Center= -7.2D-02, 3.4D-03, -2.1D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.224808 1 Pr fxxz 58 0.916491 1 Pr dxz
93 0.759216 1 Pr fxxy 64 -0.591631 1 Pr fxxz
129 -0.558568 2 N pz 25 -0.490678 1 Pr pz
89 0.372731 1 Pr fyyz 91 0.365618 1 Pr fzzz
104 -0.353854 1 Pr gxxxz 28 -0.289905 1 Pr pz
Vector 56 Occ=0.000000D+00 E= 7.181900D-01
MO Center= -7.3D-02, -2.2D-03, 6.1D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.230484 1 Pr fxxy 57 0.915437 1 Pr dxy
94 -0.759897 1 Pr fxxz 63 -0.592001 1 Pr fxxy
128 -0.557952 2 N py 24 -0.493331 1 Pr py
88 0.374960 1 Pr fyyy 90 0.356689 1 Pr fyzz
103 -0.352304 1 Pr gxxxy 27 -0.299546 1 Pr py
Vector 57 Occ=0.000000D+00 E= 7.553811D-01
MO Center= 1.1D-01, 3.1D-04, 5.7D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 9.666161 1 Pr py 98 -6.324750 1 Pr fyyy
100 -6.322925 1 Pr fyzz 93 -6.028511 1 Pr fxxy
24 3.382376 1 Pr py 83 -3.094694 1 Pr fxxy
88 -3.054131 1 Pr fyyy 90 -3.055815 1 Pr fyzz
21 2.471698 1 Pr py 18 -1.797820 1 Pr py
Vector 58 Occ=0.000000D+00 E= 7.561675D-01
MO Center= 1.1D-01, -1.1D-04, -1.0D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 9.657637 1 Pr pz 99 -6.319480 1 Pr fyyz
101 -6.321003 1 Pr fzzz 94 -6.029159 1 Pr fxxz
25 3.386872 1 Pr pz 84 -3.094671 1 Pr fxxz
89 -3.054504 1 Pr fyyz 91 -3.054825 1 Pr fzzz
22 2.470926 1 Pr pz 19 -1.798526 1 Pr pz
Vector 59 Occ=0.000000D+00 E= 8.143066D-01
MO Center= 1.2D+00, -2.8D-04, -5.1D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.195964 2 N s 127 -3.180544 2 N px
95 -2.361202 1 Pr fxyy 97 -2.366499 1 Pr fxzz
92 -2.259225 1 Pr fxxx 9 2.130785 1 Pr s
26 1.711084 1 Pr px 122 -1.666005 2 N s
102 -1.272260 1 Pr gxxxx 130 -1.256022 2 N s
Vector 60 Occ=0.000000D+00 E= 8.339337D-01
MO Center= 1.6D+00, -8.4D-06, -3.9D-04, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.085826 1 Pr py 98 -1.930440 1 Pr fyyy
100 -1.928355 1 Pr fyzz 128 -1.913914 2 N py
93 -1.086086 1 Pr fxxy 132 0.898621 2 N py
124 0.833666 2 N py 83 -0.817350 1 Pr fxxy
88 -0.770852 1 Pr fyyy 90 -0.772373 1 Pr fyzz
Vector 61 Occ=0.000000D+00 E= 8.340721D-01
MO Center= 1.6D+00, 6.0D-05, 7.5D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 3.113935 1 Pr pz 99 -1.949094 1 Pr fyyz
101 -1.948559 1 Pr fzzz 129 -1.912532 2 N pz
94 -1.105427 1 Pr fxxz 133 0.897564 2 N pz
125 0.833085 2 N pz 84 -0.827005 1 Pr fxxz
89 -0.780323 1 Pr fyyz 91 -0.780969 1 Pr fzzz
Vector 62 Occ=0.000000D+00 E= 9.695172D-01
MO Center= 1.0D-01, -1.1D-04, -1.5D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 21.606084 1 Pr px 95 -10.456669 1 Pr fxyy
97 -10.466175 1 Pr fxzz 130 -8.388321 2 N s
92 -7.300103 1 Pr fxxx 126 -6.972743 2 N s
56 5.387666 1 Pr dxx 82 -3.105585 1 Pr fxxx
85 -3.019900 1 Pr fxyy 87 -3.011713 1 Pr fxzz
Vector 63 Occ=0.000000D+00 E= 1.017239D+00
MO Center= -1.9D-01, 1.8D-06, 6.8D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -5.062504 1 Pr fxxx 26 4.735808 1 Pr px
126 2.761293 2 N s 23 2.546360 1 Pr px
95 -2.524744 1 Pr fxyy 97 -2.521350 1 Pr fxzz
85 -2.117782 1 Pr fxyy 87 -2.123521 1 Pr fxzz
82 -1.747965 1 Pr fxxx 20 1.238517 1 Pr px
Vector 64 Occ=0.000000D+00 E= 1.096377D+00
MO Center= 1.1D+00, -2.4D-04, 1.9D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -1.281623 1 Pr gxxzz 105 1.272824 1 Pr gxxyy
143 0.759912 2 N dyy 145 -0.761830 2 N dzz
97 0.730042 1 Pr fxzz 95 -0.702791 1 Pr fxyy
106 0.201612 1 Pr gxxyz 53 -0.187864 1 Pr dyy
55 0.188266 1 Pr dzz 59 -0.125905 1 Pr dyy
Vector 65 Occ=0.000000D+00 E= 1.096600D+00
MO Center= 1.1D+00, 1.9D-04, -1.8D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.554358 1 Pr gxxyz 144 1.521943 2 N dyz
96 -1.438411 1 Pr fxyz 54 -0.377965 1 Pr dyz
60 -0.252370 1 Pr dyz 66 0.222660 1 Pr fxyz
115 -0.118528 1 Pr gyzzz 113 -0.112094 1 Pr gyyyz
105 -0.101031 1 Pr gxxyy 107 0.100669 1 Pr gxxzz
Vector 66 Occ=0.000000D+00 E= 1.332420D+00
MO Center= 7.5D-01, 5.4D-05, 8.7D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -2.065103 1 Pr gxxxy 93 2.026361 1 Pr fxxy
141 1.579590 2 N dxy 51 1.537357 1 Pr dxy
128 -0.798806 2 N py 57 0.694947 1 Pr dxy
24 -0.569825 1 Pr py 27 -0.413901 1 Pr py
88 0.405933 1 Pr fyyy 90 0.407695 1 Pr fyzz
Vector 67 Occ=0.000000D+00 E= 1.332970D+00
MO Center= 7.5D-01, -3.9D-05, -8.9D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -2.050232 1 Pr gxxxz 94 2.026590 1 Pr fxxz
142 1.580011 2 N dxz 52 1.520025 1 Pr dxz
129 -0.799553 2 N pz 58 0.690726 1 Pr dxz
25 -0.568368 1 Pr pz 28 -0.413427 1 Pr pz
89 0.405439 1 Pr fyyz 91 0.405934 1 Pr fzzz
Vector 68 Occ=0.000000D+00 E= 1.440997D+00
MO Center= -1.6D-01, 2.9D-04, 2.2D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.952571 1 Pr gyyyz 115 -2.947679 1 Pr gyzzz
114 -0.294101 1 Pr gyyzz 112 0.055700 1 Pr gyyyy
116 0.055676 1 Pr gzzzz 93 0.053470 1 Pr fxxy
109 0.049402 1 Pr gxyyz 110 -0.046035 1 Pr gxyzz
141 0.043199 2 N dxy 8 0.034982 1 Pr s
Vector 69 Occ=0.000000D+00 E= 1.441033D+00
MO Center= -1.6D-01, 1.9D-04, -3.0D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.265570 1 Pr gyyzz 116 -0.826339 1 Pr gzzzz
112 -0.807174 1 Pr gyyyy 8 -0.509798 1 Pr s
55 0.263735 1 Pr dzz 50 0.260259 1 Pr dxx
53 0.242293 1 Pr dyy 115 -0.207016 1 Pr gyzzz
7 -0.198742 1 Pr s 113 0.198933 1 Pr gyyyz
Vector 70 Occ=0.000000D+00 E= 1.447596D+00
MO Center= -1.5D-01, 2.6D-04, 1.5D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 6.262656 1 Pr gxyzz 108 -2.069829 1 Pr gxyyy
109 0.528187 1 Pr gxyyz 54 0.190383 1 Pr dyz
115 -0.184119 1 Pr gyzzz 111 -0.174743 1 Pr gxzzz
113 -0.147259 1 Pr gyyyz 106 -0.075091 1 Pr gxxyz
100 0.047939 1 Pr fyzz 48 -0.032077 1 Pr dyz
Vector 71 Occ=0.000000D+00 E= 1.448261D+00
MO Center= -1.5D-01, -7.4D-04, -2.0D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.253873 1 Pr gxyyz 111 -2.078422 1 Pr gxzzz
110 -0.530143 1 Pr gxyzz 108 0.172130 1 Pr gxyyy
53 -0.101783 1 Pr dyy 55 0.092622 1 Pr dzz
112 0.088401 1 Pr gyyyy 116 -0.082054 1 Pr gzzzz
115 0.054303 1 Pr gyzzz 99 0.048841 1 Pr fyyz
Vector 72 Occ=0.000000D+00 E= 1.545674D+00
MO Center= -1.4D-01, -2.1D-04, 1.2D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.393860 1 Pr dyy 55 -4.350181 1 Pr dzz
112 -3.584064 1 Pr gyyyy 116 3.540781 1 Pr gzzzz
107 2.084632 1 Pr gxxzz 105 -2.002801 1 Pr gxxyy
47 -0.668782 1 Pr dyy 49 0.665525 1 Pr dzz
54 0.617509 1 Pr dyz 113 -0.503772 1 Pr gyyyz
Vector 73 Occ=0.000000D+00 E= 1.546110D+00
MO Center= -1.4D-01, 3.5D-04, -1.4D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.767956 1 Pr dyz 113 -7.138249 1 Pr gyyyz
115 -7.133796 1 Pr gyzzz 106 -4.145318 1 Pr gxxyz
48 -1.337877 1 Pr dyz 60 0.960232 1 Pr dyz
36 -0.608508 1 Pr dyz 108 0.356845 1 Pr gxyyy
51 -0.325573 1 Pr dxy 55 0.311770 1 Pr dzz
Vector 74 Occ=0.000000D+00 E= 1.572210D+00
MO Center= -1.3D-01, 5.5D-04, 2.1D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.053594 1 Pr dxy 108 -7.478305 1 Pr gxyyy
110 -7.474259 1 Pr gxyzz 103 -4.454318 1 Pr gxxxy
57 1.442776 1 Pr dxy 45 -1.208112 1 Pr dxy
52 0.806656 1 Pr dxz 109 -0.748870 1 Pr gxyyz
111 -0.749027 1 Pr gxzzz 33 -0.569460 1 Pr dxy
Vector 75 Occ=0.000000D+00 E= 1.573834D+00
MO Center= -1.3D-01, -5.0D-04, -2.1D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.059257 1 Pr dxz 109 -7.470269 1 Pr gxyyz
111 -7.483122 1 Pr gxzzz 104 -4.449236 1 Pr gxxxz
58 1.444067 1 Pr dxz 46 -1.209814 1 Pr dxz
51 -0.807179 1 Pr dxy 108 0.748705 1 Pr gxyyy
110 0.750279 1 Pr gxyzz 34 -0.568987 1 Pr dxz
Vector 76 Occ=0.000000D+00 E= 1.579768D+00
MO Center= 1.6D-01, -7.5D-05, -6.6D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.293303 1 Pr dxx 114 3.199042 1 Pr gyyzz
105 -2.936550 1 Pr gxxyy 107 -2.813481 1 Pr gxxzz
55 -1.780885 1 Pr dzz 116 1.658593 1 Pr gzzzz
53 -1.639090 1 Pr dyy 130 -1.636676 2 N s
92 1.605918 1 Pr fxxx 112 1.553058 1 Pr gyyyy
Vector 77 Occ=0.000000D+00 E= 1.606837D+00
MO Center= 2.8D-01, -2.2D-04, 3.3D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -4.461123 1 Pr gxxzz 105 4.423813 1 Pr gxxyy
53 -1.868783 1 Pr dyy 55 1.848136 1 Pr dzz
112 0.941148 1 Pr gyyyy 116 -0.919268 1 Pr gzzzz
145 0.517376 2 N dzz 143 -0.508076 2 N dyy
106 0.474745 1 Pr gxxyz 97 -0.379421 1 Pr fxzz
Vector 78 Occ=0.000000D+00 E= 1.607073D+00
MO Center= 2.8D-01, 2.7D-04, -3.1D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 8.858334 1 Pr gxxyz 54 -3.656919 1 Pr dyz
115 1.824015 1 Pr gyzzz 113 1.800616 1 Pr gyyyz
144 -1.027448 2 N dyz 96 0.752093 1 Pr fxyz
48 0.566860 1 Pr dyz 36 0.246136 1 Pr dyz
60 -0.244270 1 Pr dyz 105 -0.236628 1 Pr gxxyy
Vector 79 Occ=0.000000D+00 E= 1.756606D+00
MO Center= 7.8D-01, -4.7D-05, 1.3D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.258423 2 N s 127 -4.899335 2 N px
9 4.588655 1 Pr s 92 -3.548403 1 Pr fxxx
102 -3.288940 1 Pr gxxxx 56 -3.107650 1 Pr dxx
107 -3.070877 1 Pr gxxzz 105 -3.054884 1 Pr gxxyy
122 -2.235170 2 N s 53 -1.948244 1 Pr dyy
Vector 80 Occ=0.000000D+00 E= 1.929125D+00
MO Center= -1.8D-01, 5.3D-06, -3.9D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.324071 1 Pr py 27 9.098545 1 Pr py
93 -8.081063 1 Pr fxxy 83 -7.947255 1 Pr fxxy
88 -7.954454 1 Pr fyyy 90 -7.952514 1 Pr fyzz
98 -7.934138 1 Pr fyyy 100 -7.935108 1 Pr fyzz
18 -4.908292 1 Pr py 21 3.627102 1 Pr py
Vector 81 Occ=0.000000D+00 E= 1.930399D+00
MO Center= -1.8D-01, 7.4D-06, -1.7D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 14.328778 1 Pr pz 28 9.095384 1 Pr pz
94 -8.085538 1 Pr fxxz 84 -7.946178 1 Pr fxxz
89 -7.958838 1 Pr fyyz 91 -7.958424 1 Pr fzzz
99 -7.932025 1 Pr fyyz 101 -7.932181 1 Pr fzzz
19 -4.909512 1 Pr pz 22 3.629818 1 Pr pz
Vector 82 Occ=0.000000D+00 E= 2.052151D+00
MO Center= 7.8D-01, 1.4D-03, 2.2D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 8.005942 1 Pr gxxxy 51 -5.117255 1 Pr dxy
93 2.604967 1 Pr fxxy 141 2.488455 2 N dxy
108 2.278639 1 Pr gxyyy 110 2.272747 1 Pr gxyzz
128 -1.461903 2 N py 45 0.921529 1 Pr dxy
24 0.802354 1 Pr py 104 0.762233 1 Pr gxxxz
Vector 83 Occ=0.000000D+00 E= 2.053020D+00
MO Center= 7.8D-01, -5.1D-04, -8.7D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 8.017499 1 Pr gxxxz 52 -5.140081 1 Pr dxz
94 2.595226 1 Pr fxxz 142 2.486078 2 N dxz
109 2.296714 1 Pr gxyyz 111 2.294123 1 Pr gxzzz
129 -1.460463 2 N pz 46 0.925611 1 Pr dxz
25 0.811954 1 Pr pz 103 -0.763226 1 Pr gxxxy
Vector 84 Occ=0.000000D+00 E= 2.064833D+00
MO Center= 1.1D+00, -6.1D-04, -6.0D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.978956 2 N s 92 4.148039 1 Pr fxxx
102 3.591193 1 Pr gxxxx 26 -2.898719 1 Pr px
140 -2.757082 2 N dxx 143 -2.712084 2 N dyy
145 -2.713037 2 N dzz 23 -2.649407 1 Pr px
122 -2.639200 2 N s 50 -2.625907 1 Pr dxx
Vector 85 Occ=0.000000D+00 E= 2.121722D+00
MO Center= 2.7D-01, -2.3D-05, -5.5D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 17.759618 1 Pr px 23 14.272113 1 Pr px
95 -11.816199 1 Pr fxyy 97 -11.793894 1 Pr fxzz
92 -9.775682 1 Pr fxxx 82 -8.644820 1 Pr fxxx
87 -7.879606 1 Pr fxzz 85 -7.839236 1 Pr fxyy
130 -5.953418 2 N s 17 -5.009170 1 Pr px
Vector 86 Occ=0.000000D+00 E= 2.197380D+00
MO Center= -1.6D-01, 4.8D-03, 3.6D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.856179 1 Pr fxyz 90 2.551067 1 Pr fyzz
96 -1.517548 1 Pr fxyz 100 -1.287645 1 Pr fyzz
66 -0.931707 1 Pr fxyz 70 -0.848015 1 Pr fyzz
88 -0.766599 1 Pr fyyy 76 -0.762399 1 Pr fxyz
80 -0.706469 1 Pr fyzz 85 -0.432629 1 Pr fxyy
Vector 87 Occ=0.000000D+00 E= 2.199361D+00
MO Center= -1.6D-01, -5.3D-03, -4.8D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.219530 1 Pr fyyz 85 -1.682254 1 Pr fxyy
87 1.638584 1 Pr fxzz 99 -1.069859 1 Pr fyyz
97 -0.899854 1 Pr fxzz 95 0.862992 1 Pr fxyy
86 -0.822082 1 Pr fxyz 91 -0.801939 1 Pr fzzz
69 -0.741330 1 Pr fyyz 79 -0.620237 1 Pr fyyz
Vector 88 Occ=0.000000D+00 E= 2.211149D+00
MO Center= 6.1D-01, -2.4D-04, -6.8D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.342112 2 N s 26 -5.777441 1 Pr px
23 -5.375463 1 Pr px 102 -4.234158 1 Pr gxxxx
97 3.932690 1 Pr fxzz 95 3.892039 1 Pr fxyy
9 3.174953 1 Pr s 114 3.049365 1 Pr gyyzz
82 2.836743 1 Pr fxxx 85 2.822127 1 Pr fxyy
Vector 89 Occ=0.000000D+00 E= 2.240362D+00
MO Center= -1.6D-01, -1.0D-04, 1.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.166073 1 Pr fyyz 85 1.913398 1 Pr fxyy
87 -1.816702 1 Pr fxzz 99 -1.087071 1 Pr fyyz
95 -0.984040 1 Pr fxyy 97 0.965293 1 Pr fxzz
69 -0.732342 1 Pr fyyz 79 -0.635076 1 Pr fyyz
91 -0.627262 1 Pr fzzz 65 -0.622390 1 Pr fxyy
Vector 90 Occ=0.000000D+00 E= 2.241842D+00
MO Center= -1.7D-01, 5.6D-04, -1.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.094428 1 Pr fxyz 96 -2.138597 1 Pr fxyz
90 -1.751708 1 Pr fyzz 66 -1.360802 1 Pr fxyz
76 -1.162551 1 Pr fxyz 100 0.818301 1 Pr fyzz
88 0.680397 1 Pr fyyy 70 0.594570 1 Pr fyzz
80 0.518300 1 Pr fyzz 106 -0.398483 1 Pr gxxyz
Vector 91 Occ=0.000000D+00 E= 2.292852D+00
MO Center= -2.2D-01, 8.0D-04, -4.6D-03, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.397543 1 Pr fxxz 94 -2.344902 1 Pr fxxz
104 -1.513580 1 Pr gxxxz 64 -1.039523 1 Pr fxxz
74 -0.879153 1 Pr fxxz 101 0.770963 1 Pr fzzz
91 -0.746028 1 Pr fzzz 99 0.738561 1 Pr fyyz
52 0.680731 1 Pr dxz 89 -0.678677 1 Pr fyyz
Vector 92 Occ=0.000000D+00 E= 2.294140D+00
MO Center= -2.2D-01, -3.3D-04, 5.8D-03, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.376204 1 Pr fxxy 93 -2.348943 1 Pr fxxy
103 -1.494992 1 Pr gxxxy 63 -1.038096 1 Pr fxxy
73 -0.882674 1 Pr fxxy 88 -0.758386 1 Pr fyyy
98 0.754251 1 Pr fyyy 100 0.727663 1 Pr fyzz
90 -0.702714 1 Pr fyzz 51 0.666600 1 Pr dxy
Vector 93 Occ=0.000000D+00 E= 2.470254D+00
MO Center= 4.4D-01, -1.0D-04, -4.5D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.274157 1 Pr px 87 -2.822953 1 Pr fxzz
85 -2.743221 1 Pr fxyy 140 -1.595276 2 N dxx
127 1.456186 2 N px 97 0.884940 1 Pr fxzz
126 0.855069 2 N s 95 0.845948 1 Pr fxyy
50 0.688985 1 Pr dxx 92 -0.681998 1 Pr fxxx
Vector 94 Occ=0.000000D+00 E= 2.844730D+00
MO Center= -1.3D-01, -2.5D-05, -1.2D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.801241 1 Pr s 102 -5.653709 1 Pr gxxxx
126 5.487551 2 N s 105 -5.403166 1 Pr gxxyy
107 -5.394755 1 Pr gxxzz 26 -4.831831 1 Pr px
114 -3.862051 1 Pr gyyzz 50 3.385153 1 Pr dxx
44 -3.320715 1 Pr dxx 47 -2.857640 1 Pr dyy
Vector 95 Occ=0.000000D+00 E= 3.904671D+00
MO Center= 1.6D+00, -2.0D-05, -2.0D-05, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 -1.601642 2 N py 103 1.529037 1 Pr gxxxy
120 1.276359 2 N py 51 -0.993360 1 Pr dxy
128 0.741258 2 N py 21 0.593207 1 Pr py
24 0.554848 1 Pr py 88 -0.460127 1 Pr fyyy
90 -0.459155 1 Pr fyzz 83 -0.426185 1 Pr fxxy
Vector 96 Occ=0.000000D+00 E= 3.904706D+00
MO Center= 1.6D+00, 4.0D-06, 2.7D-05, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -1.601681 2 N pz 104 1.529168 1 Pr gxxxz
121 1.276360 2 N pz 52 -0.993197 1 Pr dxz
129 0.741216 2 N pz 22 0.586206 1 Pr pz
25 0.546230 1 Pr pz 89 -0.453275 1 Pr fyyz
91 -0.453034 1 Pr fzzz 84 -0.419628 1 Pr fxxz
Vector 97 Occ=0.000000D+00 E= 4.144658D+00
MO Center= -1.6D-01, -6.6D-05, -6.1D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 20.429858 1 Pr py 21 18.058931 1 Pr py
83 -16.336243 1 Pr fxxy 88 -16.311288 1 Pr fyyy
90 -16.310481 1 Pr fyzz 18 -10.656299 1 Pr py
98 -6.839823 1 Pr fyyy 100 -6.840045 1 Pr fyzz
27 6.710520 1 Pr py 93 -6.707098 1 Pr fxxy
Vector 98 Occ=0.000000D+00 E= 4.146570D+00
MO Center= -1.6D-01, -7.5D-05, -7.4D-06, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 20.429256 1 Pr pz 22 18.069729 1 Pr pz
84 -16.336323 1 Pr fxxz 89 -16.314973 1 Pr fyyz
91 -16.314499 1 Pr fzzz 19 -10.661905 1 Pr pz
99 -6.837967 1 Pr fyyz 101 -6.838085 1 Pr fzzz
28 6.708416 1 Pr pz 94 -6.706534 1 Pr fxxz
Vector 99 Occ=0.000000D+00 E= 4.233607D+00
MO Center= 2.7D-01, -1.1D-04, -8.8D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 21.702467 1 Pr px 20 17.546319 1 Pr px
82 -17.077231 1 Pr fxxx 85 -17.037415 1 Pr fxyy
87 -17.035735 1 Pr fxzz 26 12.543377 1 Pr px
17 -11.078961 1 Pr px 95 -9.952857 1 Pr fxyy
97 -9.953355 1 Pr fxzz 92 -7.920687 1 Pr fxxx
Vector 100 Occ=0.000000D+00 E= 4.373950D+00
MO Center= -1.6D-01, 1.2D-04, 3.0D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 10.418128 1 Pr dyy 55 -10.379933 1 Pr dzz
107 6.392422 1 Pr gxxzz 105 -6.358194 1 Pr gxxyy
112 -6.365462 1 Pr gyyyy 116 6.344403 1 Pr gzzzz
47 -4.206281 1 Pr dyy 49 4.197055 1 Pr dzz
41 0.890930 1 Pr dyy 43 -0.886913 1 Pr dzz
Vector 101 Occ=0.000000D+00 E= 4.374116D+00
MO Center= -1.6D-01, 1.1D-04, -3.6D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 20.796834 1 Pr dyz 106 -12.750015 1 Pr gxxyz
113 -12.709207 1 Pr gyyyz 115 -12.708885 1 Pr gyzzz
48 -8.403031 1 Pr dyz 42 1.777921 1 Pr dyz
36 0.710626 1 Pr dyz 60 0.409358 1 Pr dyz
51 -0.358229 1 Pr dxy 103 0.226979 1 Pr gxxxy
Vector 102 Occ=0.000000D+00 E= 4.421080D+00
MO Center= -1.1D-01, 5.5D-04, 3.6D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.287848 1 Pr dxy 103 -13.473790 1 Pr gxxxy
108 -12.998495 1 Pr gxyyy 110 -12.998661 1 Pr gxyzz
45 -8.481283 1 Pr dxy 52 1.796408 1 Pr dxz
39 1.775023 1 Pr dxy 104 -1.136983 1 Pr gxxxz
109 -1.096893 1 Pr gxyyz 111 -1.096911 1 Pr gxzzz
Vector 103 Occ=0.000000D+00 E= 4.424632D+00
MO Center= -1.1D-01, -1.2D-04, 2.5D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 21.287270 1 Pr dxz 104 -13.471411 1 Pr gxxxz
109 -12.997374 1 Pr gxyyz 111 -12.997278 1 Pr gxzzz
46 -8.484494 1 Pr dxz 51 -1.795355 1 Pr dxy
40 1.778250 1 Pr dxz 103 1.136194 1 Pr gxxxy
108 1.096182 1 Pr gxyyy 110 1.096174 1 Pr gxyzz
Vector 104 Occ=0.000000D+00 E= 4.446064D+00
MO Center= -2.5D-01, -3.5D-04, -3.3D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 11.494780 1 Pr dxx 23 10.099722 1 Pr px
85 -7.879920 1 Pr fxyy 87 -7.876727 1 Pr fxzz
102 -7.845308 1 Pr gxxxx 82 -7.667678 1 Pr fxxx
20 7.431309 1 Pr px 114 6.624268 1 Pr gyyzz
26 5.772490 1 Pr px 55 -5.613766 1 Pr dzz
Vector 105 Occ=0.000000D+00 E= 4.746735D+00
MO Center= 1.3D+00, 1.0D-05, -4.1D-05, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.327714 1 Pr px 123 2.539339 2 N px
102 2.421813 1 Pr gxxxx 140 -1.983910 2 N dxx
126 -1.848293 2 N s 26 1.765341 1 Pr px
127 1.610649 2 N px 95 -1.584433 1 Pr fxyy
97 -1.582325 1 Pr fxzz 92 1.420707 1 Pr fxxx
Vector 106 Occ=0.000000D+00 E= 4.842279D+00
MO Center= 1.7D+00, -1.0D-05, 9.0D-06, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.980231 2 N dyy 139 -0.980094 2 N dzz
143 -0.511790 2 N dyy 145 0.511844 2 N dzz
105 0.292362 1 Pr gxxyy 107 -0.292905 1 Pr gxxzz
95 0.238443 1 Pr fxyy 97 -0.238308 1 Pr fxzz
138 0.155026 2 N dyz 144 -0.080950 2 N dyz
Vector 107 Occ=0.000000D+00 E= 4.842283D+00
MO Center= 1.7D+00, -8.4D-06, -8.5D-06, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.960329 2 N dyz 144 -1.023650 2 N dyz
106 0.585371 1 Pr gxxyz 96 0.476958 1 Pr fxyz
86 -0.124852 1 Pr fxyz 60 0.093859 1 Pr dyz
113 -0.082902 1 Pr gyyyz 115 -0.082876 1 Pr gyzzz
137 -0.077510 2 N dyy 139 0.077516 2 N dzz
Vector 108 Occ=0.000000D+00 E= 5.006051D+00
MO Center= 1.7D+00, 4.0D-06, 1.2D-05, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.738275 1 Pr dxy 103 -2.626706 1 Pr gxxxy
135 2.006384 2 N dxy 108 -1.714378 1 Pr gxyyy
110 -1.714420 1 Pr gxyzz 93 -1.684267 1 Pr fxxy
141 -1.664227 2 N dxy 24 1.490943 1 Pr py
21 1.179982 1 Pr py 83 -1.174596 1 Pr fxxy
Vector 109 Occ=0.000000D+00 E= 5.006103D+00
MO Center= 1.7D+00, 3.9D-06, -1.1D-05, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.753543 1 Pr dxz 104 -2.636241 1 Pr gxxxz
136 2.006223 2 N dxz 109 -1.723634 1 Pr gxyyz
111 -1.723659 1 Pr gxzzz 94 -1.685524 1 Pr fxxz
142 -1.664305 2 N dxz 25 1.494194 1 Pr pz
22 1.183800 1 Pr pz 84 -1.177442 1 Pr fxxz
Vector 110 Occ=0.000000D+00 E= 5.278665D+00
MO Center= 1.4D+00, -3.6D-06, -6.0D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.123433 2 N s 50 3.974058 1 Pr dxx
102 -3.349809 1 Pr gxxxx 114 2.853388 1 Pr gyyzz
53 -2.575007 1 Pr dyy 55 -2.572424 1 Pr dzz
105 -2.287477 1 Pr gxxyy 107 -2.288904 1 Pr gxxzz
20 2.167997 1 Pr px 127 -1.923617 2 N px
Vector 111 Occ=0.000000D+00 E= 6.814328D+00
MO Center= -1.6D-01, 6.4D-04, 5.7D-04, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.122245 1 Pr fxyz 80 2.684700 1 Pr fyzz
86 -2.666145 1 Pr fxyz 66 -2.551072 1 Pr fxyz
90 -1.772213 1 Pr fyzz 70 -1.668667 1 Pr fyzz
96 0.867802 1 Pr fxyz 78 -0.686995 1 Pr fyyy
73 -0.661071 1 Pr fxxy 100 0.549652 1 Pr fyzz
Vector 112 Occ=0.000000D+00 E= 6.815901D+00
MO Center= -1.6D-01, -6.8D-04, -5.9D-04, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.333590 1 Pr fxyy 77 -2.291442 1 Pr fxzz
79 -2.081689 1 Pr fyyz 87 1.513422 1 Pr fxzz
85 -1.477621 1 Pr fxyy 65 -1.440633 1 Pr fxyy
67 1.422364 1 Pr fxzz 89 1.301078 1 Pr fyyz
69 1.290672 1 Pr fyyz 76 1.011656 1 Pr fxyz
Vector 113 Occ=0.000000D+00 E= 6.890724D+00
MO Center= -1.6D-01, -1.3D-04, 1.5D-03, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 2.791171 1 Pr fyyz 89 -1.820571 1 Pr fyyz
69 -1.749464 1 Pr fyyz 76 -1.575578 1 Pr fxyz
75 1.504463 1 Pr fxyy 74 -1.419110 1 Pr fxxz
77 -1.382740 1 Pr fxzz 80 1.134689 1 Pr fyzz
85 -1.015096 1 Pr fxyy 86 1.013576 1 Pr fxyz
Vector 114 Occ=0.000000D+00 E= 6.891484D+00
MO Center= -1.6D-01, 3.1D-04, -1.2D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.397896 1 Pr fxyz 86 -2.185771 1 Pr fxyz
66 -2.123682 1 Pr fxyz 80 -2.039472 1 Pr fyzz
79 1.503881 1 Pr fyyz 70 1.277668 1 Pr fyzz
90 1.261549 1 Pr fyzz 73 -1.144179 1 Pr fxxy
78 1.050959 1 Pr fyyy 89 -0.973532 1 Pr fyyz
Vector 115 Occ=0.000000D+00 E= 6.913627D+00
MO Center= -1.6D-01, -3.4D-05, -1.3D-03, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.514110 1 Pr fxxz 84 -2.261587 1 Pr fxxz
64 -2.162919 1 Pr fxxz 81 -1.138699 1 Pr fzzz
75 1.028231 1 Pr fxyy 77 -1.015998 1 Pr fxzz
94 0.867402 1 Pr fxxz 91 0.817763 1 Pr fzzz
71 0.716815 1 Pr fzzz 85 -0.655050 1 Pr fxyy
Vector 116 Occ=0.000000D+00 E= 6.917799D+00
MO Center= -1.6D-01, -1.8D-05, 1.4D-03, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.595587 1 Pr fxxy 83 -2.282979 1 Pr fxxy
63 -2.212419 1 Pr fxxy 76 2.077993 1 Pr fxyz
86 -1.334467 1 Pr fxyz 66 -1.303779 1 Pr fxyz
80 -1.283848 1 Pr fyzz 90 0.942479 1 Pr fyzz
93 0.893813 1 Pr fxxy 70 0.809877 1 Pr fyzz
Vector 117 Occ=0.000000D+00 E= 7.210044D+00
MO Center= -3.2D-02, -4.2D-05, -2.7D-04, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 3.407920 1 Pr fxzz 85 3.323787 1 Pr fxyy
23 -3.038678 1 Pr px 77 -2.284400 1 Pr fxzz
75 -2.151225 1 Pr fxyy 72 1.808583 1 Pr fxxx
67 1.447479 1 Pr fxzz 65 1.361598 1 Pr fxyy
20 -1.273832 1 Pr px 102 -1.201558 1 Pr gxxxx
Vector 118 Occ=0.000000D+00 E= 7.887974D+00
MO Center= -2.2D-01, -8.2D-05, -1.7D-05, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.528169 1 Pr s 105 -5.210407 1 Pr gxxyy
107 -5.200967 1 Pr gxxzz 44 -4.756279 1 Pr dxx
47 -4.370706 1 Pr dyy 49 -4.361702 1 Pr dzz
114 -4.150078 1 Pr gyyzz 102 -3.553699 1 Pr gxxxx
20 3.488052 1 Pr px 50 3.016748 1 Pr dxx
Vector 119 Occ=0.000000D+00 E= 8.394689D+00
MO Center= -1.6D-01, 1.0D-04, -2.8D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 40.461088 1 Pr py 18 -23.084782 1 Pr py
83 -20.908228 1 Pr fxxy 88 -20.882533 1 Pr fyyy
90 -20.881005 1 Pr fyzz 24 18.411259 1 Pr py
78 -5.160331 1 Pr fyyy 80 -5.162503 1 Pr fyzz
73 -5.131178 1 Pr fxxy 98 -4.982331 1 Pr fyyy
Vector 120 Occ=0.000000D+00 E= 8.397814D+00
MO Center= -1.6D-01, 1.1D-05, -4.6D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 40.457770 1 Pr pz 19 -23.078570 1 Pr pz
84 -20.902366 1 Pr fxxz 89 -20.880888 1 Pr fyyz
91 -20.879621 1 Pr fzzz 25 18.407539 1 Pr pz
74 -5.137849 1 Pr fxxz 79 -5.160170 1 Pr fyyz
81 -5.161876 1 Pr fzzz 99 -4.980598 1 Pr fyyz
Vector 121 Occ=0.000000D+00 E= 8.548740D+00
MO Center= -7.3D-02, -4.0D-05, 8.1D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 42.100150 1 Pr px 17 -24.660732 1 Pr px
82 -22.822397 1 Pr fxxx 85 -22.754868 1 Pr fxyy
87 -22.749684 1 Pr fxzz 23 20.721322 1 Pr px
26 8.975815 1 Pr px 95 -7.327772 1 Pr fxyy
97 -7.329468 1 Pr fxzz 92 -6.775354 1 Pr fxxx
Vector 122 Occ=0.000000D+00 E= 1.108788D+01
MO Center= -1.6D-01, 2.4D-05, 4.4D-05, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 8.571522 1 Pr dyy 55 -8.589596 1 Pr dzz
47 -5.076394 1 Pr dyy 49 5.091387 1 Pr dzz
105 -5.014337 1 Pr gxxyy 107 5.010496 1 Pr gxxzz
112 -4.999137 1 Pr gyyyy 116 5.010939 1 Pr gzzzz
41 3.850588 1 Pr dyy 43 -3.859793 1 Pr dzz
Vector 123 Occ=0.000000D+00 E= 1.108821D+01
MO Center= -1.6D-01, 1.2D-06, -6.9D-05, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 17.135779 1 Pr dyz 48 -10.152787 1 Pr dyz
106 -10.010031 1 Pr gxxyz 113 -9.995283 1 Pr gyyyz
115 -9.995313 1 Pr gyzzz 42 7.699087 1 Pr dyz
36 -3.412809 1 Pr dyz 51 -1.291866 1 Pr dxy
53 0.817786 1 Pr dyy 55 -0.818652 1 Pr dzz
Vector 124 Occ=0.000000D+00 E= 1.111065D+01
MO Center= -1.6D-01, 1.1D-05, 1.0D-04, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.691606 1 Pr dxy 103 -10.564819 1 Pr gxxxy
45 -10.349277 1 Pr dxy 108 -10.332778 1 Pr gxyyy
110 -10.332773 1 Pr gxyzz 39 7.757760 1 Pr dxy
33 -3.421133 1 Pr dxy 52 1.470171 1 Pr dxz
54 1.249299 1 Pr dyz 104 -0.877935 1 Pr gxxxz
Vector 125 Occ=0.000000D+00 E= 1.111773D+01
MO Center= -1.6D-01, -2.1D-05, -6.8D-05, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 17.710092 1 Pr dxz 104 -10.575711 1 Pr gxxxz
46 -10.360981 1 Pr dxz 109 -10.343501 1 Pr gxyyz
111 -10.343499 1 Pr gxzzz 40 7.768224 1 Pr dxz
34 -3.426720 1 Pr dxz 51 -1.458549 1 Pr dxy
103 0.870984 1 Pr gxxxy 45 0.853299 1 Pr dxy
Vector 126 Occ=0.000000D+00 E= 1.123588D+01
MO Center= -1.5D-01, 7.3D-06, 4.0D-06, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 11.155799 1 Pr dxx 102 -7.062076 1 Pr gxxxx
44 -6.583660 1 Pr dxx 114 6.060723 1 Pr gyyzz
53 -5.392535 1 Pr dyy 55 -5.369921 1 Pr dzz
38 4.614689 1 Pr dxx 105 -3.762304 1 Pr gxxyy
107 -3.775528 1 Pr gxxzz 112 3.037168 1 Pr gyyyy
Vector 127 Occ=0.000000D+00 E= 1.269988D+01
MO Center= 1.7D+00, 6.4D-08, -3.9D-08, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.230441 2 N s 126 5.395262 2 N s
137 -3.210854 2 N dyy 139 -3.210854 2 N dzz
134 -3.193581 2 N dxx 143 -2.333004 2 N dyy
145 -2.333004 2 N dzz 140 -2.233688 2 N dxx
118 -1.854581 2 N s 130 -1.153643 2 N s
Vector 128 Occ=0.000000D+00 E= 1.831577D+01
MO Center= -1.6D-01, 1.3D-06, -1.3D-07, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 23.681294 1 Pr py 73 -17.806356 1 Pr fxxy
78 -17.806756 1 Pr fyyy 80 -17.806808 1 Pr fyzz
21 15.868835 1 Pr py 83 -10.894684 1 Pr fxxy
88 -10.890721 1 Pr fyyy 90 -10.890722 1 Pr fyzz
24 10.026934 1 Pr py 15 9.798714 1 Pr py
Vector 129 Occ=0.000000D+00 E= 1.832046D+01
MO Center= -1.6D-01, 2.0D-07, 5.7D-07, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 23.682070 1 Pr pz 74 -17.804040 1 Pr fxxz
79 -17.805599 1 Pr fyyz 81 -17.805786 1 Pr fzzz
22 15.864679 1 Pr pz 84 -10.893001 1 Pr fxxz
89 -10.888381 1 Pr fyyz 91 -10.888301 1 Pr fzzz
25 10.024941 1 Pr pz 16 9.798490 1 Pr pz
Vector 130 Occ=0.000000D+00 E= 1.842074D+01
MO Center= -1.6D-01, -1.6D-07, 5.9D-07, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 22.803990 1 Pr px 72 -18.142365 1 Pr fxxx
75 -18.143982 1 Pr fxyy 77 -18.142917 1 Pr fxzz
20 17.478557 1 Pr px 82 -12.289627 1 Pr fxxx
85 -12.280240 1 Pr fxyy 87 -12.280856 1 Pr fxzz
23 11.543741 1 Pr px 14 9.908348 1 Pr px
Vector 131 Occ=0.000000D+00 E= 2.454033D+01
MO Center= -1.5D-01, 4.3D-07, -1.3D-09, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 31.736592 1 Pr s 4 -21.515683 1 Pr s
32 -12.178746 1 Pr dxx 35 -12.138549 1 Pr dyy
37 -12.138452 1 Pr dzz 3 10.645937 1 Pr s
8 6.026817 1 Pr s 7 4.263519 1 Pr s
2 -4.165493 1 Pr s 44 -4.111852 1 Pr dxx
Vector 132 Occ=0.000000D+00 E= 4.944490D+01
MO Center= 1.7D+00, 2.3D-09, 2.2D-09, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.900764 2 N s 122 5.410943 2 N s
118 -4.331258 2 N s 117 2.612767 2 N s
137 -2.472880 2 N dyy 139 -2.472879 2 N dzz
134 -2.448707 2 N dxx 143 -2.357073 2 N dyy
145 -2.357073 2 N dzz 140 -2.313243 2 N dxx
Vector 133 Occ=0.000000D+00 E= 6.235115D+01
MO Center= -1.6D-01, 2.2D-08, 1.6D-07, r^2= 9.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 22.884293 1 Pr pz 74 -10.475231 1 Pr fxxz
79 -10.476001 1 Pr fyyz 81 -10.475793 1 Pr fzzz
16 8.533139 1 Pr pz 25 3.234972 1 Pr pz
13 3.089986 1 Pr pz 84 -2.655321 1 Pr fxxz
89 -2.653395 1 Pr fyyz 91 -2.653502 1 Pr fzzz
Vector 134 Occ=0.000000D+00 E= 6.235479D+01
MO Center= -1.6D-01, 1.3D-06, -2.0D-07, r^2= 9.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 22.878458 1 Pr py 73 -10.472189 1 Pr fxxy
78 -10.473595 1 Pr fyyy 80 -10.473423 1 Pr fyzz
15 8.535349 1 Pr py 24 3.234873 1 Pr py
12 3.090015 1 Pr py 83 -2.655736 1 Pr fxxy
88 -2.653467 1 Pr fyyy 90 -2.653556 1 Pr fyzz
Vector 135 Occ=0.000000D+00 E= 6.241823D+01
MO Center= -1.6D-01, -6.2D-07, 3.0D-07, r^2= 9.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 22.645742 1 Pr px 72 -10.609062 1 Pr fxxx
75 -10.607746 1 Pr fxyy 77 -10.608199 1 Pr fxzz
14 8.593296 1 Pr px 23 3.763322 1 Pr px
82 -3.134912 1 Pr fxxx 85 -3.131788 1 Pr fxyy
87 -3.131553 1 Pr fxzz 11 3.098403 1 Pr px
Vector 136 Occ=0.000000D+00 E= 8.653869D+01
MO Center= -1.6D-01, -6.8D-07, 9.7D-08, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 35.155776 1 Pr s 4 -28.927287 1 Pr s
3 20.940375 1 Pr s 32 -11.458668 1 Pr dxx
35 -11.443427 1 Pr dyy 37 -11.443328 1 Pr dzz
2 -9.497875 1 Pr s 8 4.273860 1 Pr s
7 4.197580 1 Pr s 44 -2.636456 1 Pr dxx
Vector 137 Occ=0.000000D+00 E= 1.004253D+02
MO Center= -1.6D-01, 2.7D-07, -8.4D-07, r^2= 4.8D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 8.366816 1 Pr s 5 7.680869 1 Pr s
4 -7.073299 1 Pr s 2 -5.038984 1 Pr s
32 -2.251111 1 Pr dxx 35 -2.248807 1 Pr dyy
37 -2.248831 1 Pr dzz 1 1.179182 1 Pr s
6 -1.115738 1 Pr s 8 0.845470 1 Pr s
Vector 138 Occ=0.000000D+00 E= 1.573617D+02
MO Center= -1.6D-01, 1.5D-07, 1.6D-06, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 35.299096 1 Pr pz 16 -25.837402 1 Pr pz
64 -23.475569 1 Pr fxxz 69 -23.475575 1 Pr fyyz
71 -23.475581 1 Pr fzzz 74 -14.962329 1 Pr fxxz
79 -14.962353 1 Pr fyyz 81 -14.962347 1 Pr fzzz
17 -12.240346 1 Pr px 22 -9.306868 1 Pr pz
Vector 139 Occ=0.000000D+00 E= 1.574005D+02
MO Center= -1.6D-01, 2.1D-07, -2.4D-08, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 37.184270 1 Pr py 15 -27.214760 1 Pr py
63 -24.727669 1 Pr fxxy 68 -24.727599 1 Pr fyyy
70 -24.727653 1 Pr fyzz 73 -15.761389 1 Pr fxxy
78 -15.761478 1 Pr fyyy 80 -15.761436 1 Pr fyzz
21 -9.803433 1 Pr py 19 -4.322359 1 Pr pz
Vector 140 Occ=0.000000D+00 E= 1.574091D+02
MO Center= -1.6D-01, -4.0D-07, -1.3D-06, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 35.372007 1 Pr px 14 -25.888497 1 Pr px
62 -23.525158 1 Pr fxxx 65 -23.525144 1 Pr fxyy
67 -23.525109 1 Pr fxzz 72 -15.001107 1 Pr fxxx
75 -15.001203 1 Pr fxyy 77 -15.001231 1 Pr fxzz
19 11.924672 1 Pr pz 20 -9.309700 1 Pr px
Vector 141 Occ=0.000000D+00 E= 2.467097D+02
MO Center= -1.6D-01, -1.4D-07, 2.7D-07, r^2= 3.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 21.421415 1 Pr s 5 21.364142 1 Pr s
4 -19.248013 1 Pr s 2 -11.835258 1 Pr s
32 -6.464931 1 Pr dxx 35 -6.457150 1 Pr dyy
37 -6.457162 1 Pr dzz 6 -2.708135 1 Pr s
8 2.556002 1 Pr s 7 2.380131 1 Pr s
Vector 142 Occ=0.000000D+00 E= 4.775160D+02
MO Center= -1.6D-01, -1.9D-08, 6.7D-08, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 22.942070 1 Pr s 5 17.098650 1 Pr s
2 -16.736954 1 Pr s 4 -15.767896 1 Pr s
32 -4.905049 1 Pr dxx 35 -4.899095 1 Pr dyy
37 -4.899089 1 Pr dzz 6 -3.186930 1 Pr s
8 2.090694 1 Pr s 7 1.799704 1 Pr s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.428302D+01
MO Center= 1.7D+00, 4.2D-08, 2.1D-08, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.559196 2 N s 118 0.458623 2 N s
126 0.036958 2 N s
Vector 2 Occ=1.000000D+00 E=-1.153664D+01
MO Center= -1.6D-01, 9.3D-06, 2.3D-06, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.106053 1 Pr s 4 -1.001366 1 Pr s
3 0.573475 1 Pr s 2 -0.201177 1 Pr s
7 0.162808 1 Pr s 6 0.081423 1 Pr s
8 0.073871 1 Pr s 53 -0.053167 1 Pr dyy
55 -0.053410 1 Pr dzz 50 -0.049431 1 Pr dxx
Vector 3 Occ=1.000000D+00 E=-8.284473D+00
MO Center= -1.6D-01, -4.3D-06, 4.0D-05, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.703134 1 Pr px 11 0.312521 1 Pr px
17 -0.106227 1 Pr px
Vector 4 Occ=1.000000D+00 E=-8.252012D+00
MO Center= -1.6D-01, 7.5D-06, 4.4D-05, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.701415 1 Pr py 12 0.311427 1 Pr py
18 -0.100643 1 Pr py 16 0.063270 1 Pr pz
13 0.028096 1 Pr pz
Vector 5 Occ=1.000000D+00 E=-8.238181D+00
MO Center= -1.6D-01, -3.1D-06, -8.4D-05, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.701166 1 Pr pz 13 0.311303 1 Pr pz
19 -0.100513 1 Pr pz 15 -0.063222 1 Pr py
12 -0.028065 1 Pr py
Vector 6 Occ=1.000000D+00 E=-4.367641D+00
MO Center= -1.6D-01, -1.7D-05, 3.7D-05, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.579241 1 Pr dxx 35 -0.401477 1 Pr dyy
38 0.365190 1 Pr dxx 41 -0.253004 1 Pr dyy
37 -0.175821 1 Pr dzz 44 0.135193 1 Pr dxx
43 -0.111099 1 Pr dzz 47 -0.092761 1 Pr dyy
49 -0.040470 1 Pr dzz 34 -0.035944 1 Pr dxz
Vector 7 Occ=1.000000D+00 E=-4.335448D+00
MO Center= -1.6D-01, 3.5D-05, 1.0D-04, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.995564 1 Pr dxz 40 0.626150 1 Pr dxz
46 0.232951 1 Pr dxz 37 -0.145176 1 Pr dzz
35 0.094001 1 Pr dyy 43 -0.091334 1 Pr dzz
41 0.059064 1 Pr dyy 32 0.051376 1 Pr dxx
33 -0.036702 1 Pr dxy 49 -0.033951 1 Pr dzz
Vector 8 Occ=1.000000D+00 E=-4.330523D+00
MO Center= -1.6D-01, -2.5D-05, -2.0D-04, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.980331 1 Pr dxy 39 0.616290 1 Pr dxy
36 0.309058 1 Pr dyz 45 0.229741 1 Pr dxy
42 0.194297 1 Pr dyz 48 0.072461 1 Pr dyz
34 0.041196 1 Pr dxz 40 0.025891 1 Pr dxz
Vector 9 Occ=1.000000D+00 E=-4.315143D+00
MO Center= -1.6D-01, -4.6D-05, 1.1D-04, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.972621 1 Pr dyz 42 0.611101 1 Pr dyz
33 -0.306502 1 Pr dxy 48 0.229177 1 Pr dyz
39 -0.192569 1 Pr dxy 45 -0.072192 1 Pr dxy
35 -0.065526 1 Pr dyy 37 0.058583 1 Pr dzz
34 0.047385 1 Pr dxz 41 -0.041175 1 Pr dyy
Vector 10 Occ=1.000000D+00 E=-4.311177D+00
MO Center= -1.6D-01, 3.9D-05, -6.0D-05, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.544384 1 Pr dzz 35 -0.421989 1 Pr dyy
43 0.342169 1 Pr dzz 41 -0.264909 1 Pr dyy
34 0.249283 1 Pr dxz 40 0.156633 1 Pr dxz
49 0.128298 1 Pr dzz 32 -0.123249 1 Pr dxx
36 -0.118613 1 Pr dyz 47 -0.099712 1 Pr dyy
Vector 11 Occ=1.000000D+00 E=-1.570104D+00
MO Center= -1.5D-01, -1.6D-04, -5.3D-05, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.757205 1 Pr s 4 -0.528678 1 Pr s
8 -0.352362 1 Pr s 3 0.269653 1 Pr s
44 -0.196553 1 Pr dxx 47 -0.190140 1 Pr dyy
49 -0.188307 1 Pr dzz 50 -0.181861 1 Pr dxx
53 -0.180165 1 Pr dyy 55 -0.177576 1 Pr dzz
Vector 12 Occ=1.000000D+00 E=-9.158721D-01
MO Center= 1.9D-01, -1.1D-04, 1.3D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.452137 1 Pr px 20 0.376802 1 Pr px
14 0.367586 1 Pr px 122 0.229517 2 N s
11 0.130077 1 Pr px 126 0.110579 2 N s
26 0.100504 1 Pr px 17 0.088416 1 Pr px
118 -0.081517 2 N s 123 -0.066124 2 N px
Vector 13 Occ=1.000000D+00 E=-8.337617D-01
MO Center= -1.6D-01, -1.7D-04, -1.2D-03, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.542054 1 Pr py 21 0.450242 1 Pr py
15 0.422447 1 Pr py 12 0.149006 1 Pr py
27 0.112306 1 Pr py 18 0.097539 1 Pr py
25 0.048744 1 Pr pz 22 0.040488 1 Pr pz
16 0.037984 1 Pr pz 80 -0.028833 1 Pr fyzz
Vector 14 Occ=1.000000D+00 E=-8.289470D-01
MO Center= -1.6D-01, 2.1D-04, 1.1D-03, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.543057 1 Pr pz 22 0.448639 1 Pr pz
16 0.421152 1 Pr pz 13 0.148597 1 Pr pz
28 0.113880 1 Pr pz 19 0.096114 1 Pr pz
24 -0.048832 1 Pr py 21 -0.040342 1 Pr py
15 -0.037875 1 Pr py 81 -0.028918 1 Pr fzzz
Vector 15 Occ=1.000000D+00 E=-5.630205D-01
MO Center= 1.2D+00, -1.4D-04, -6.9D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.517507 2 N s 126 0.443116 2 N s
23 -0.283487 1 Pr px 20 -0.239807 1 Pr px
14 -0.215917 1 Pr px 118 -0.176939 2 N s
50 0.128619 1 Pr dxx 5 0.115338 1 Pr s
117 -0.114536 2 N s 53 -0.106517 1 Pr dyy
Vector 16 Occ=1.000000D+00 E=-2.456503D-01
MO Center= 1.3D+00, -4.3D-04, 1.5D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.444052 1 Pr dxy 124 0.348150 2 N py
128 0.323645 2 N py 57 0.243298 1 Pr dxy
120 0.238176 2 N py 63 0.226480 1 Pr fxxy
83 0.156662 1 Pr fxxy 73 0.152889 1 Pr fxxy
33 -0.131157 1 Pr dxy 93 0.121905 1 Pr fxxy
Vector 17 Occ=1.000000D+00 E=-2.454823D-01
MO Center= 1.3D+00, -9.8D-05, -1.2D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.448640 1 Pr dxz 125 0.348164 2 N pz
129 0.323728 2 N pz 58 0.245027 1 Pr dxz
121 0.238162 2 N pz 64 0.220053 1 Pr fxxz
84 0.152556 1 Pr fxxz 74 0.148270 1 Pr fxxz
34 -0.132244 1 Pr dxz 94 0.119791 1 Pr fxxz
Vector 18 Occ=0.000000D+00 E=-1.307008D-01
MO Center= 1.0D+00, 5.0D-04, -3.9D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.407459 1 Pr dxx 123 -0.310420 2 N px
127 -0.298568 2 N px 53 -0.244622 1 Pr dyy
55 -0.227194 1 Pr dzz 119 -0.216843 2 N px
56 0.204718 1 Pr dxx 65 -0.183851 1 Pr fxyy
67 -0.178674 1 Pr fxzz 26 -0.145788 1 Pr px
Vector 19 Occ=0.000000D+00 E=-8.416169D-02
MO Center= -8.6D-01, -1.4D-04, 1.4D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.561424 1 Pr s 10 0.477976 1 Pr s
26 -0.280512 1 Pr px 8 -0.214632 1 Pr s
29 -0.212358 1 Pr px 5 0.199803 1 Pr s
50 -0.194679 1 Pr dxx 4 -0.139229 1 Pr s
56 -0.110402 1 Pr dxx 23 0.093670 1 Pr px
Vector 20 Occ=0.000000D+00 E=-2.792457D-02
MO Center= -3.1D-01, -3.8D-02, -9.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.970901 1 Pr dyz 54 0.953472 1 Pr dyz
66 -0.433690 1 Pr fxyz 63 -0.327085 1 Pr fxxy
76 -0.290568 1 Pr fxyz 36 -0.250626 1 Pr dyz
86 -0.246222 1 Pr fxyz 96 -0.245998 1 Pr fxyz
73 -0.218588 1 Pr fxxy 57 0.196068 1 Pr dxy
Vector 21 Occ=0.000000D+00 E=-2.765398D-02
MO Center= -3.1D-01, 3.0D-02, 8.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.490818 1 Pr dyy 59 0.488756 1 Pr dyy
61 -0.481234 1 Pr dzz 55 -0.460079 1 Pr dzz
65 -0.352552 1 Pr fxyy 64 -0.250606 1 Pr fxxz
75 -0.234157 1 Pr fxyy 60 -0.195656 1 Pr dyz
85 -0.195744 1 Pr fxyy 54 -0.191953 1 Pr dyz
Vector 22 Occ=0.000000D+00 E=-2.547788D-02
MO Center= -5.8D-01, -2.2D-02, 1.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.873037 1 Pr fxxy 73 0.584338 1 Pr fxxy
57 -0.542685 1 Pr dxy 83 0.514330 1 Pr fxxy
51 -0.487655 1 Pr dxy 30 0.371864 1 Pr py
93 0.342150 1 Pr fxxy 60 0.330033 1 Pr dyz
54 0.320908 1 Pr dyz 68 -0.266887 1 Pr fyyy
Vector 23 Occ=0.000000D+00 E=-2.510335D-02
MO Center= -5.4D-01, 4.2D-02, 1.7D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.650705 1 Pr s 65 -0.630987 1 Pr fxyy
67 -0.626799 1 Pr fxzz 126 0.514961 2 N s
130 -0.425229 2 N s 62 0.422062 1 Pr fxxx
75 -0.413215 1 Pr fxyy 77 -0.411385 1 Pr fxzz
56 -0.403477 1 Pr dxx 29 0.340397 1 Pr px
Vector 24 Occ=0.000000D+00 E=-2.417775D-02
MO Center= -6.2D-01, -1.1D-02, -1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.874279 1 Pr fxxz 58 -0.586965 1 Pr dxz
74 0.586156 1 Pr fxxz 52 -0.525341 1 Pr dxz
84 0.522509 1 Pr fxxz 31 0.444722 1 Pr pz
69 -0.369658 1 Pr fyyz 94 0.356448 1 Pr fxxz
79 -0.240240 1 Pr fyyz 89 -0.188659 1 Pr fyyz
Vector 25 Occ=0.000000D+00 E=-1.298099D-02
MO Center= -3.1D-01, -9.3D-03, -1.9D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.943891 1 Pr py 63 -0.632624 1 Pr fxxy
73 -0.406143 1 Pr fxxy 83 -0.278556 1 Pr fxxy
24 -0.259241 1 Pr py 68 0.203675 1 Pr fyyy
88 0.187911 1 Pr fyyy 27 -0.186021 1 Pr py
98 0.185891 1 Pr fyyy 21 -0.180820 1 Pr py
Vector 26 Occ=0.000000D+00 E=-1.232072D-02
MO Center= -2.8D-01, 3.9D-03, 1.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.921286 1 Pr pz 64 -0.688185 1 Pr fxxz
74 -0.444263 1 Pr fxxz 84 -0.313101 1 Pr fxxz
69 0.301781 1 Pr fyyz 25 -0.251173 1 Pr pz
89 0.243144 1 Pr fyyz 99 0.222725 1 Pr fyyz
79 0.214923 1 Pr fyyz 28 -0.188664 1 Pr pz
Vector 27 Occ=0.000000D+00 E= 3.085329D-03
MO Center= -1.0D-01, -3.2D-03, -6.7D-02, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.528716 1 Pr fxyz 76 1.018267 1 Pr fxyz
86 0.865688 1 Pr fxyz 70 -0.796561 1 Pr fyzz
96 0.562804 1 Pr fxyz 80 -0.530877 1 Pr fyzz
90 -0.453672 1 Pr fyzz 100 -0.304643 1 Pr fyzz
68 0.256503 1 Pr fyyy 60 0.232954 1 Pr dyz
Vector 28 Occ=0.000000D+00 E= 4.830697D-03
MO Center= -1.3D-01, 5.2D-03, 6.5D-02, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.888478 1 Pr fyyz 67 -0.721232 1 Pr fxzz
65 0.634609 1 Pr fxyy 79 0.591900 1 Pr fyyz
89 0.504902 1 Pr fyyz 77 -0.480170 1 Pr fxzz
75 0.423090 1 Pr fxyy 87 -0.411967 1 Pr fxzz
85 0.356709 1 Pr fxyy 99 0.338838 1 Pr fyyz
Vector 29 Occ=0.000000D+00 E= 1.758319D-02
MO Center= -9.0D-01, -3.1D-04, -2.3D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.612445 1 Pr s 130 -2.236226 2 N s
29 1.746514 1 Pr px 26 0.676688 1 Pr px
10 -0.568782 1 Pr s 59 -0.473549 1 Pr dyy
61 -0.462542 1 Pr dzz 67 0.294351 1 Pr fxzz
53 -0.252213 1 Pr dyy 55 -0.241122 1 Pr dzz
Vector 30 Occ=0.000000D+00 E= 2.273412D-02
MO Center= -1.3D-01, 8.0D-03, -6.4D-02, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -0.790013 1 Pr fyyz 65 0.732375 1 Pr fxyy
67 -0.693369 1 Pr fxzz 79 -0.525486 1 Pr fyyz
75 0.488805 1 Pr fxyy 77 -0.463231 1 Pr fxzz
89 -0.440815 1 Pr fyyz 85 0.417987 1 Pr fxyy
87 -0.400109 1 Pr fxzz 71 0.318684 1 Pr fzzz
Vector 31 Occ=0.000000D+00 E= 2.407051D-02
MO Center= -1.4D-01, -4.7D-03, 6.4D-02, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.242047 1 Pr fxyz 70 0.980783 1 Pr fyzz
76 0.829602 1 Pr fxyz 86 0.713303 1 Pr fxyz
80 0.657363 1 Pr fyzz 90 0.581305 1 Pr fyzz
96 0.494939 1 Pr fxyz 100 0.427105 1 Pr fyzz
68 -0.269164 1 Pr fyyy 78 -0.177603 1 Pr fyyy
Vector 32 Occ=0.000000D+00 E= 3.207211D-02
MO Center= 4.5D-01, 9.0D-05, -1.5D-04, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 7.058549 1 Pr s 10 -3.139112 1 Pr s
56 -1.389153 1 Pr dxx 59 -1.290981 1 Pr dyy
61 -1.283956 1 Pr dzz 50 -0.647057 1 Pr dxx
29 -0.419471 1 Pr px 53 -0.416934 1 Pr dyy
55 -0.412361 1 Pr dzz 8 -0.403734 1 Pr s
Vector 33 Occ=0.000000D+00 E= 8.136788D-02
MO Center= 2.2D-01, -5.6D-03, -1.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.172737 1 Pr dxy 27 -0.965066 1 Pr py
51 0.865428 1 Pr dxy 30 0.837506 1 Pr py
63 0.543115 1 Pr fxxy 83 0.489825 1 Pr fxxy
93 0.485857 1 Pr fxxy 98 0.435011 1 Pr fyyy
132 -0.415015 2 N py 100 0.402170 1 Pr fyzz
Vector 34 Occ=0.000000D+00 E= 8.157267D-02
MO Center= 2.2D-01, 3.5D-03, 1.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.165056 1 Pr dxz 28 -0.969974 1 Pr pz
52 0.861666 1 Pr dxz 31 0.840631 1 Pr pz
64 0.555542 1 Pr fxxz 84 0.498439 1 Pr fxxz
94 0.492691 1 Pr fxxz 99 0.447956 1 Pr fyyz
101 0.420235 1 Pr fzzz 133 -0.419883 2 N pz
Vector 35 Occ=0.000000D+00 E= 1.031512D-01
MO Center= 1.1D+00, 1.5D-03, -2.5D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.091006 1 Pr s 130 -3.434849 2 N s
131 2.247347 2 N px 26 2.055240 1 Pr px
29 1.187469 1 Pr px 10 -1.147631 1 Pr s
126 -1.041150 2 N s 56 0.933263 1 Pr dxx
97 -0.646867 1 Pr fxzz 95 -0.643144 1 Pr fxyy
Vector 36 Occ=0.000000D+00 E= 1.528386D-01
MO Center= 1.9D+00, -2.0D-04, 2.6D-05, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.775790 2 N py 27 -0.923727 1 Pr py
30 -0.735649 1 Pr py 128 -0.509427 2 N py
93 0.488872 1 Pr fxxy 98 0.390352 1 Pr fyyy
100 0.385741 1 Pr fyzz 133 0.380545 2 N pz
51 -0.348110 1 Pr dxy 57 -0.333131 1 Pr dxy
Vector 37 Occ=0.000000D+00 E= 1.528498D-01
MO Center= 1.9D+00, 1.1D-04, -8.9D-04, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.773652 2 N pz 28 -0.940476 1 Pr pz
31 -0.729638 1 Pr pz 129 -0.509979 2 N pz
94 0.496480 1 Pr fxxz 99 0.399101 1 Pr fyyz
101 0.395261 1 Pr fzzz 132 -0.380755 2 N py
52 -0.346491 1 Pr dxz 58 -0.327668 1 Pr dxz
Vector 38 Occ=0.000000D+00 E= 1.828171D-01
MO Center= 6.2D-01, -2.6D-04, -8.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 7.172001 1 Pr s 130 -6.934768 2 N s
29 2.362737 1 Pr px 126 2.354654 2 N s
59 -1.097501 1 Pr dyy 61 -1.098006 1 Pr dzz
131 1.056843 2 N px 26 0.923326 1 Pr px
127 0.725697 2 N px 122 -0.462872 2 N s
Vector 39 Occ=0.000000D+00 E= 1.995054D-01
MO Center= 1.1D+00, -6.7D-04, 2.0D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 11.687343 1 Pr s 59 -4.276744 1 Pr dyy
61 -4.281046 1 Pr dzz 56 -3.110232 1 Pr dxx
130 2.476127 2 N s 126 -2.433447 2 N s
10 -2.259288 1 Pr s 131 -1.982636 2 N px
53 -1.102296 1 Pr dyy 55 -1.102630 1 Pr dzz
Vector 40 Occ=0.000000D+00 E= 2.131506D-01
MO Center= -5.1D-02, 6.6D-04, -1.5D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.308858 1 Pr py 93 -2.748137 1 Pr fxxy
98 -2.664325 1 Pr fyyy 100 -2.670392 1 Pr fyzz
30 -1.179764 1 Pr py 88 -1.180865 1 Pr fyyy
90 -1.183673 1 Pr fyzz 83 -1.102926 1 Pr fxxy
18 -0.753344 1 Pr py 21 0.592341 1 Pr py
Vector 41 Occ=0.000000D+00 E= 2.139014D-01
MO Center= -5.5D-02, 3.9D-04, 1.9D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 6.315875 1 Pr pz 94 -2.749891 1 Pr fxxz
99 -2.667494 1 Pr fyyz 101 -2.673475 1 Pr fzzz
31 -1.181044 1 Pr pz 89 -1.182001 1 Pr fyyz
91 -1.184558 1 Pr fzzz 84 -1.103688 1 Pr fxxz
19 -0.753825 1 Pr pz 22 0.594626 1 Pr pz
Vector 42 Occ=0.000000D+00 E= 2.394941D-01
MO Center= -4.0D-01, 8.4D-05, -1.6D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.989266 1 Pr s 26 4.494673 1 Pr px
56 -4.160098 1 Pr dxx 130 -3.677273 2 N s
59 -3.256338 1 Pr dyy 61 -3.257775 1 Pr dzz
10 -2.795207 1 Pr s 131 2.269770 2 N px
92 -1.884641 1 Pr fxxx 126 1.865940 2 N s
Vector 43 Occ=0.000000D+00 E= 3.533086D-01
MO Center= -1.6D-01, -6.6D-04, 3.3D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.894478 1 Pr dyz 113 -1.040795 1 Pr gyyyz
115 -1.035339 1 Pr gyzzz 106 -1.019819 1 Pr gxxyz
48 -0.636306 1 Pr dyz 36 0.304976 1 Pr dyz
42 0.274529 1 Pr dyz 54 -0.253730 1 Pr dyz
61 0.070831 1 Pr dzz 59 -0.066332 1 Pr dyy
Vector 44 Occ=0.000000D+00 E= 3.534673D-01
MO Center= -1.6D-01, 7.1D-04, -4.0D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.975247 1 Pr dyy 61 -0.918493 1 Pr dzz
112 -0.522726 1 Pr gyyyy 116 0.515950 1 Pr gzzzz
107 0.511133 1 Pr gxxzz 105 -0.508131 1 Pr gxxyy
47 -0.319790 1 Pr dyy 49 0.316459 1 Pr dzz
35 0.153954 1 Pr dyy 37 -0.150972 1 Pr dzz
Vector 45 Occ=0.000000D+00 E= 4.068359D-01
MO Center= -9.4D-02, 2.3D-04, 7.5D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.772689 1 Pr dxz 109 -1.063543 1 Pr gxyyz
111 -1.063263 1 Pr gxzzz 133 -1.016375 2 N pz
104 -0.900073 1 Pr gxxxz 28 0.776073 1 Pr pz
46 -0.614093 1 Pr dxz 31 0.495875 1 Pr pz
34 0.290011 1 Pr dxz 52 -0.290340 1 Pr dxz
Vector 46 Occ=0.000000D+00 E= 4.074251D-01
MO Center= -9.9D-02, 6.7D-04, -9.8D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.770593 1 Pr dxy 108 -1.066556 1 Pr gxyyy
110 -1.068388 1 Pr gxyzz 132 -1.014472 2 N py
103 -0.899672 1 Pr gxxxy 27 0.753803 1 Pr py
45 -0.614321 1 Pr dxy 30 0.497485 1 Pr py
33 0.290278 1 Pr dxy 51 -0.290032 1 Pr dxy
Vector 47 Occ=0.000000D+00 E= 4.144606D-01
MO Center= 8.9D-02, -1.9D-03, 2.7D-04, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 12.569321 1 Pr px 130 -9.510985 2 N s
56 5.190255 1 Pr dxx 126 -4.232308 2 N s
95 -3.844450 1 Pr fxyy 97 -3.844971 1 Pr fxzz
9 3.444045 1 Pr s 131 3.459751 2 N px
92 -3.160005 1 Pr fxxx 29 1.828053 1 Pr px
Vector 48 Occ=0.000000D+00 E= 4.638258D-01
MO Center= 4.8D-01, 1.0D-03, 7.3D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 7.751955 1 Pr px 130 -3.761631 2 N s
92 -3.597983 1 Pr fxxx 9 -3.375152 1 Pr s
95 -2.708794 1 Pr fxyy 97 -2.714765 1 Pr fxzz
61 2.355154 1 Pr dzz 59 2.332581 1 Pr dyy
56 2.220534 1 Pr dxx 131 1.742505 2 N px
Vector 49 Occ=0.000000D+00 E= 6.141123D-01
MO Center= -3.1D-02, -1.2D-04, 3.2D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.729890 1 Pr fxyz 66 -1.024334 1 Pr fxyz
86 -0.722088 1 Pr fxyz 76 -0.457315 1 Pr fxyz
100 -0.321203 1 Pr fyzz 144 0.253461 2 N dyz
97 0.181362 1 Pr fxzz 95 -0.178146 1 Pr fxyy
98 0.106866 1 Pr fyyy 54 0.093241 1 Pr dyz
Vector 50 Occ=0.000000D+00 E= 6.147844D-01
MO Center= -3.0D-02, 3.7D-04, -3.3D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.875182 1 Pr fxyy 97 -1.859785 1 Pr fxzz
65 -0.514156 1 Pr fxyy 67 0.514614 1 Pr fxzz
87 0.365504 1 Pr fxzz 85 -0.361926 1 Pr fxyy
96 0.361062 1 Pr fxyz 99 0.291935 1 Pr fyyz
75 -0.229635 1 Pr fxyy 77 0.230325 1 Pr fxzz
Vector 51 Occ=0.000000D+00 E= 6.301935D-01
MO Center= -1.7D-01, 5.5D-04, 1.5D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.441530 1 Pr fyyz 101 -0.787825 1 Pr fzzz
69 -0.643435 1 Pr fyyz 89 -0.458322 1 Pr fyyz
79 -0.282976 1 Pr fyyz 97 0.241384 1 Pr fxzz
71 0.213240 1 Pr fzzz 95 -0.195246 1 Pr fxyy
100 -0.179461 1 Pr fyzz 91 0.158552 1 Pr fzzz
Vector 52 Occ=0.000000D+00 E= 6.307934D-01
MO Center= -1.7D-01, -6.4D-04, -1.6D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.398009 1 Pr fyzz 98 -0.825667 1 Pr fyyy
70 -0.641883 1 Pr fyzz 96 0.485015 1 Pr fxyz
90 -0.467855 1 Pr fyzz 80 -0.284428 1 Pr fyzz
68 0.215345 1 Pr fyyy 99 0.188452 1 Pr fyyz
88 0.151042 1 Pr fyyy 66 -0.142839 1 Pr fxyz
Vector 53 Occ=0.000000D+00 E= 6.999988D-01
MO Center= -4.7D-01, -1.1D-03, 7.3D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 12.086962 1 Pr s 126 5.620467 2 N s
56 -5.304290 1 Pr dxx 59 -3.797453 1 Pr dyy
61 -3.797338 1 Pr dzz 92 -2.766365 1 Pr fxxx
127 -2.483206 2 N px 8 -1.904570 1 Pr s
10 -1.591330 1 Pr s 53 -1.295915 1 Pr dyy
Vector 54 Occ=0.000000D+00 E= 7.229721D-01
MO Center= 1.8D+00, -3.6D-04, -7.0D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.749541 2 N s 130 -5.099440 2 N s
122 -3.488146 2 N s 9 3.233277 1 Pr s
140 -2.003833 2 N dxx 143 -1.760890 2 N dyy
145 -1.761024 2 N dzz 29 1.189524 1 Pr px
92 0.942576 1 Pr fxxx 131 0.650445 2 N px
Vector 55 Occ=0.000000D+00 E= 7.377794D-01
MO Center= -9.5D-02, -1.7D-04, -2.0D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.230666 1 Pr fxxy 57 0.922182 1 Pr dxy
63 -0.621164 1 Pr fxxy 128 -0.545365 2 N py
24 -0.445987 1 Pr py 100 -0.379314 1 Pr fyzz
103 -0.349781 1 Pr gxxxy 90 0.346343 1 Pr fyzz
98 -0.336125 1 Pr fyyy 88 0.330969 1 Pr fyyy
Vector 56 Occ=0.000000D+00 E= 7.381502D-01
MO Center= -9.6D-02, 3.3D-04, 1.4D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.255557 1 Pr fxxz 58 0.920770 1 Pr dxz
64 -0.621269 1 Pr fxxz 129 -0.546080 2 N pz
25 -0.459867 1 Pr pz 91 0.351242 1 Pr fzzz
104 -0.352816 1 Pr gxxxz 89 0.338084 1 Pr fyyz
101 -0.329792 1 Pr fzzz 99 -0.292694 1 Pr fyyz
Vector 57 Occ=0.000000D+00 E= 7.732678D-01
MO Center= 1.6D-01, 3.8D-04, -6.9D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 9.498047 1 Pr py 98 -6.234090 1 Pr fyyy
100 -6.239350 1 Pr fyzz 93 -6.072136 1 Pr fxxy
24 3.427127 1 Pr py 83 -3.076506 1 Pr fxxy
88 -3.045736 1 Pr fyyy 90 -3.044902 1 Pr fyzz
21 2.455929 1 Pr py 18 -1.797181 1 Pr py
Vector 58 Occ=0.000000D+00 E= 7.744865D-01
MO Center= 1.7D-01, 2.0D-04, -1.9D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 9.473090 1 Pr pz 99 -6.220843 1 Pr fyyz
101 -6.226555 1 Pr fzzz 94 -6.055958 1 Pr fxxz
25 3.431802 1 Pr pz 84 -3.073368 1 Pr fxxz
89 -3.043104 1 Pr fyyz 91 -3.042346 1 Pr fzzz
22 2.451494 1 Pr pz 19 -1.796479 1 Pr pz
Vector 59 Occ=0.000000D+00 E= 8.414819D-01
MO Center= 1.2D+00, 2.3D-03, 1.7D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.641902 2 N s 127 -3.244964 2 N px
92 -2.833612 1 Pr fxxx 95 -2.831626 1 Pr fxyy
97 -2.833670 1 Pr fxzz 26 2.681031 1 Pr px
9 2.263947 1 Pr s 122 -1.434909 2 N s
102 -1.350916 1 Pr gxxxx 130 -1.292930 2 N s
Vector 60 Occ=0.000000D+00 E= 8.431807D-01
MO Center= 1.5D+00, -2.1D-03, -1.8D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.556965 1 Pr py 98 -2.248107 1 Pr fyyy
100 -2.250669 1 Pr fyzz 128 -1.909700 2 N py
93 -1.318426 1 Pr fxxy 83 -0.986858 1 Pr fxxy
24 0.929390 1 Pr py 88 -0.925854 1 Pr fyyy
90 -0.924960 1 Pr fyzz 132 0.868493 2 N py
Vector 61 Occ=0.000000D+00 E= 8.434258D-01
MO Center= 1.5D+00, 3.5D-05, -4.4D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 3.617829 1 Pr pz 99 -2.288420 1 Pr fyyz
101 -2.290875 1 Pr fzzz 129 -1.906656 2 N pz
94 -1.357483 1 Pr fxxz 84 -1.008001 1 Pr fxxz
25 0.955867 1 Pr pz 89 -0.947185 1 Pr fyyz
91 -0.946456 1 Pr fzzz 133 0.865688 2 N pz
Vector 62 Occ=0.000000D+00 E= 9.862313D-01
MO Center= 9.9D-02, -8.5D-05, 8.5D-05, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 21.479290 1 Pr px 95 -10.394233 1 Pr fxyy
97 -10.395432 1 Pr fxzz 130 -8.330633 2 N s
92 -7.213659 1 Pr fxxx 126 -7.096085 2 N s
56 5.354649 1 Pr dxx 82 -3.138000 1 Pr fxxx
85 -3.038825 1 Pr fxyy 87 -3.037720 1 Pr fxzz
Vector 63 Occ=0.000000D+00 E= 1.047309D+00
MO Center= -1.5D-01, -8.0D-05, 7.9D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 4.868193 1 Pr fxxx 26 -4.419371 1 Pr px
126 -2.918146 2 N s 23 -2.578051 1 Pr px
95 2.364001 1 Pr fxyy 97 2.367889 1 Pr fxzz
85 2.088474 1 Pr fxyy 87 2.087811 1 Pr fxzz
82 1.698240 1 Pr fxxx 105 1.203696 1 Pr gxxyy
Vector 64 Occ=0.000000D+00 E= 1.103944D+00
MO Center= 1.1D+00, -6.4D-05, 7.1D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.498589 1 Pr gxxyz 144 1.527488 2 N dyz
96 -1.501353 1 Pr fxyz 54 -0.379721 1 Pr dyz
60 -0.254661 1 Pr dyz 66 0.238403 1 Pr fxyz
113 -0.112370 1 Pr gyyyz 86 0.111201 1 Pr fxyz
105 -0.108942 1 Pr gxxyy 107 0.108533 1 Pr gxxzz
Vector 65 Occ=0.000000D+00 E= 1.104035D+00
MO Center= 1.1D+00, 1.4D-04, -6.7D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.247654 1 Pr gxxyy 107 -1.250159 1 Pr gxxzz
95 -0.764191 1 Pr fxyy 143 0.764306 2 N dyy
145 -0.763311 2 N dzz 97 0.738720 1 Pr fxzz
106 0.217406 1 Pr gxxyz 53 -0.189648 1 Pr dyy
55 0.190405 1 Pr dzz 144 0.132960 2 N dyz
Vector 66 Occ=0.000000D+00 E= 1.363486D+00
MO Center= 7.5D-01, 2.0D-05, -7.3D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -2.046712 1 Pr gxxxy 93 1.964918 1 Pr fxxy
141 1.557625 2 N dxy 51 1.459447 1 Pr dxy
128 -0.756378 2 N py 57 0.646963 1 Pr dxy
24 -0.569089 1 Pr py 27 -0.439392 1 Pr py
88 0.408911 1 Pr fyyy 90 0.406644 1 Pr fyzz
Vector 67 Occ=0.000000D+00 E= 1.363700D+00
MO Center= 7.5D-01, 3.3D-05, 9.9D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -2.051711 1 Pr gxxxz 94 1.962886 1 Pr fxxz
142 1.558739 2 N dxz 52 1.470590 1 Pr dxz
129 -0.756629 2 N pz 58 0.649062 1 Pr dxz
25 -0.566737 1 Pr pz 28 -0.436372 1 Pr pz
89 0.408156 1 Pr fyyz 91 0.406275 1 Pr fzzz
Vector 68 Occ=0.000000D+00 E= 1.459659D+00
MO Center= -1.6D-01, -1.1D-04, -5.8D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -2.477330 1 Pr gyyzz 115 -2.418982 1 Pr gyzzz
113 2.396788 1 Pr gyyyz 116 0.481628 1 Pr gzzzz
112 0.472827 1 Pr gyyyy 8 0.296616 1 Pr s
110 0.159236 1 Pr gxyzz 55 -0.156573 1 Pr dzz
50 -0.147976 1 Pr dxx 53 -0.142032 1 Pr dyy
Vector 69 Occ=0.000000D+00 E= 1.459659D+00
MO Center= -1.6D-01, -1.2D-04, -6.0D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.477216 1 Pr gyyzz 115 -1.726551 1 Pr gyzzz
113 1.704943 1 Pr gyyyz 116 -0.673099 1 Pr gzzzz
112 -0.665634 1 Pr gyyyy 8 -0.416325 1 Pr s
55 0.215585 1 Pr dzz 50 0.208144 1 Pr dxx
53 0.202804 1 Pr dyy 109 -0.168902 1 Pr gxyyz
Vector 70 Occ=0.000000D+00 E= 1.464856D+00
MO Center= -1.5D-01, 4.4D-04, 1.1D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.259680 1 Pr gxyyz 111 -2.072558 1 Pr gxzzz
110 -0.520989 1 Pr gxyzz 108 0.178551 1 Pr gxyyy
114 0.094696 1 Pr gyyzz 112 -0.052388 1 Pr gyyyy
99 0.045606 1 Pr fyyz 115 -0.042408 1 Pr gyzzz
53 0.041390 1 Pr dyy 26 -0.031606 1 Pr px
Vector 71 Occ=0.000000D+00 E= 1.465031D+00
MO Center= -1.5D-01, 1.4D-04, 5.2D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 6.233126 1 Pr gxyzz 108 -2.099154 1 Pr gxyyy
109 0.527111 1 Pr gxyyz 111 -0.172655 1 Pr gxzzz
115 0.129825 1 Pr gyzzz 54 -0.061463 1 Pr dyz
100 0.056658 1 Pr fyzz 114 0.043195 1 Pr gyyzz
Vector 72 Occ=0.000000D+00 E= 1.572842D+00
MO Center= -1.3D-01, -4.0D-04, 2.2D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.518185 1 Pr dyz 113 -7.004641 1 Pr gyyyz
115 -7.004242 1 Pr gyzzz 106 -3.419483 1 Pr gxxyz
48 -1.314740 1 Pr dyz 60 0.929072 1 Pr dyz
36 -0.582646 1 Pr dyz 144 -0.388064 2 N dyz
51 0.368984 1 Pr dxy 108 -0.358683 1 Pr gxyyy
Vector 73 Occ=0.000000D+00 E= 1.573134D+00
MO Center= -1.3D-01, 4.9D-04, -2.7D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.339971 1 Pr dyy 55 -4.167800 1 Pr dzz
112 -3.571465 1 Pr gyyyy 116 3.422538 1 Pr gzzzz
107 1.859657 1 Pr gxxzz 105 -1.563827 1 Pr gxxyy
47 -0.664116 1 Pr dyy 54 0.653186 1 Pr dyz
49 0.649163 1 Pr dzz 113 -0.537226 1 Pr gyyyz
Vector 74 Occ=0.000000D+00 E= 1.595271D+00
MO Center= -1.3D-01, 1.4D-04, 1.4D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.177863 1 Pr dxz 109 -7.520818 1 Pr gxyyz
111 -7.538503 1 Pr gxzzz 104 -4.517268 1 Pr gxxxz
58 1.447930 1 Pr dxz 46 -1.238182 1 Pr dxz
34 -0.570367 1 Pr dxz 94 0.535130 1 Pr fxxz
51 -0.457641 1 Pr dxy 142 0.452502 2 N dxz
Vector 75 Occ=0.000000D+00 E= 1.596413D+00
MO Center= -1.3D-01, -6.1D-04, -1.2D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.191344 1 Pr dxy 108 -7.535815 1 Pr gxyyy
110 -7.557903 1 Pr gxyzz 103 -4.523766 1 Pr gxxxy
57 1.448603 1 Pr dxy 45 -1.240614 1 Pr dxy
33 -0.571151 1 Pr dxy 93 0.555365 1 Pr fxxy
52 0.456992 1 Pr dxz 141 0.456217 2 N dxy
Vector 76 Occ=0.000000D+00 E= 1.604003D+00
MO Center= 1.2D-01, 4.7D-04, 1.7D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.338103 1 Pr dxx 114 3.315046 1 Pr gyyzz
107 -3.110084 1 Pr gxxzz 105 -2.948880 1 Pr gxxyy
55 -1.958704 1 Pr dzz 116 1.779514 1 Pr gzzzz
53 -1.712398 1 Pr dyy 130 -1.544729 2 N s
92 1.536398 1 Pr fxxx 112 1.537200 1 Pr gyyyy
Vector 77 Occ=0.000000D+00 E= 1.620737D+00
MO Center= 2.5D-01, 3.0D-05, 9.2D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 9.203674 1 Pr gxxyz 54 -4.435937 1 Pr dyz
113 2.453470 1 Pr gyyyz 115 2.417820 1 Pr gyzzz
144 -0.984785 2 N dyz 96 0.725803 1 Pr fxyz
48 0.691820 1 Pr dyz 107 0.417782 1 Pr gxxzz
105 -0.404498 1 Pr gxxyy 60 -0.324494 1 Pr dyz
Vector 78 Occ=0.000000D+00 E= 1.620939D+00
MO Center= 2.5D-01, 1.9D-04, -6.7D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.707406 1 Pr gxxyy 107 -4.494285 1 Pr gxxzz
55 2.281181 1 Pr dzz 53 -2.159910 1 Pr dyy
116 -1.273256 1 Pr gzzzz 112 1.167094 1 Pr gyyyy
106 0.821478 1 Pr gxxyz 143 -0.495382 2 N dyy
145 0.488307 2 N dzz 54 -0.396560 1 Pr dyz
Vector 79 Occ=0.000000D+00 E= 1.797553D+00
MO Center= 8.1D-01, -5.5D-05, 1.9D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.101666 2 N s 127 -4.879900 2 N px
9 4.532852 1 Pr s 92 -3.728084 1 Pr fxxx
102 -3.267767 1 Pr gxxxx 56 -3.097846 1 Pr dxx
105 -2.860000 1 Pr gxxyy 107 -2.849251 1 Pr gxxzz
122 -2.131994 2 N s 55 -1.889906 1 Pr dzz
Vector 80 Occ=0.000000D+00 E= 1.950977D+00
MO Center= -1.7D-01, 1.4D-05, -1.5D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.382583 1 Pr py 27 9.071196 1 Pr py
93 -8.059547 1 Pr fxxy 83 -7.968568 1 Pr fxxy
88 -7.997033 1 Pr fyyy 90 -7.991494 1 Pr fyzz
98 -7.923300 1 Pr fyyy 100 -7.926017 1 Pr fyzz
18 -4.919229 1 Pr py 21 3.645588 1 Pr py
Vector 81 Occ=0.000000D+00 E= 1.953272D+00
MO Center= -1.7D-01, 6.2D-05, -2.2D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 14.393092 1 Pr pz 28 9.066805 1 Pr pz
94 -8.059673 1 Pr fxxz 84 -7.984942 1 Pr fxxz
89 -8.005947 1 Pr fyyz 91 -7.999818 1 Pr fzzz
99 -7.920831 1 Pr fyyz 101 -7.923827 1 Pr fzzz
19 -4.921938 1 Pr pz 22 3.651421 1 Pr pz
Vector 82 Occ=0.000000D+00 E= 2.077778D+00
MO Center= 7.9D-01, -9.9D-04, -8.2D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 8.059949 1 Pr gxxxy 51 -5.218784 1 Pr dxy
93 2.683956 1 Pr fxxy 141 2.499731 2 N dxy
108 2.349007 1 Pr gxyyy 110 2.347635 1 Pr gxyzz
128 -1.457526 2 N py 104 0.964080 1 Pr gxxxz
45 0.946601 1 Pr dxy 24 0.690150 1 Pr py
Vector 83 Occ=0.000000D+00 E= 2.078183D+00
MO Center= 7.9D-01, 1.7D-04, 7.4D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 8.056942 1 Pr gxxxz 52 -5.211506 1 Pr dxz
94 2.672593 1 Pr fxxz 142 2.500401 2 N dxz
109 2.344138 1 Pr gxyyz 111 2.340981 1 Pr gxzzz
129 -1.458871 2 N pz 103 -0.964476 1 Pr gxxxy
46 0.944576 1 Pr dxz 25 0.722924 1 Pr pz
Vector 84 Occ=0.000000D+00 E= 2.095569D+00
MO Center= 9.5D-01, 7.5D-04, -3.7D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.378555 2 N s 92 5.045997 1 Pr fxxx
26 -4.732962 1 Pr px 23 -4.173616 1 Pr px
102 3.405308 1 Pr gxxxx 143 -2.741871 2 N dyy
145 -2.741276 2 N dzz 50 -2.681599 1 Pr dxx
85 2.671115 1 Pr fxyy 87 2.671567 1 Pr fxzz
Vector 85 Occ=0.000000D+00 E= 2.141499D+00
MO Center= 4.0D-01, -1.0D-04, 1.7D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 17.342183 1 Pr px 23 13.980036 1 Pr px
95 -11.619477 1 Pr fxyy 97 -11.611871 1 Pr fxzz
92 -9.268526 1 Pr fxxx 82 -8.515463 1 Pr fxxx
85 -7.629880 1 Pr fxyy 87 -7.643253 1 Pr fxzz
130 -6.047432 2 N s 17 -4.901369 1 Pr px
Vector 86 Occ=0.000000D+00 E= 2.237027D+00
MO Center= 5.8D-01, -4.6D-05, -1.9D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.023838 2 N s 26 -5.555594 1 Pr px
23 -5.107556 1 Pr px 102 -4.317099 1 Pr gxxxx
95 3.820288 1 Pr fxyy 97 3.833550 1 Pr fxzz
9 3.150522 1 Pr s 114 3.088439 1 Pr gyyzz
82 2.783612 1 Pr fxxx 50 2.704438 1 Pr dxx
Vector 87 Occ=0.000000D+00 E= 2.253399D+00
MO Center= -1.6D-01, 8.8D-04, 4.3D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.008672 1 Pr fyyz 99 -1.505669 1 Pr fyyz
69 -1.025181 1 Pr fyyz 91 -0.993095 1 Pr fzzz
79 -0.891086 1 Pr fyyz 87 -0.668054 1 Pr fxzz
85 0.548080 1 Pr fxyy 101 0.440847 1 Pr fzzz
95 -0.431914 1 Pr fxyy 71 0.329474 1 Pr fzzz
Vector 88 Occ=0.000000D+00 E= 2.254038D+00
MO Center= -1.6D-01, -8.8D-04, -5.1D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 2.927467 1 Pr fyzz 86 -1.580499 1 Pr fxyz
100 -1.380480 1 Pr fyzz 88 -0.990441 1 Pr fyyy
70 -0.984715 1 Pr fyzz 80 -0.851006 1 Pr fyzz
96 0.825356 1 Pr fxyz 66 0.526283 1 Pr fxyz
98 0.524866 1 Pr fyyy 76 0.452268 1 Pr fxyz
Vector 89 Occ=0.000000D+00 E= 2.271722D+00
MO Center= -1.7D-01, -2.6D-04, 8.6D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.843989 1 Pr fxyz 96 -2.514152 1 Pr fxyz
66 -1.620704 1 Pr fxyz 76 -1.406109 1 Pr fxyz
90 0.906117 1 Pr fyzz 106 -0.477574 1 Pr gxxyz
100 -0.405005 1 Pr fyzz 88 -0.377184 1 Pr fyyy
70 -0.307435 1 Pr fyzz 80 -0.268548 1 Pr fyzz
Vector 90 Occ=0.000000D+00 E= 2.272690D+00
MO Center= -1.7D-01, 9.6D-04, -7.2D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.508092 1 Pr fxyy 87 -2.438754 1 Pr fxzz
97 1.327793 1 Pr fxzz 95 -1.238965 1 Pr fxyy
65 -0.828467 1 Pr fxyy 67 0.827033 1 Pr fxzz
89 -0.801161 1 Pr fyyz 77 0.722018 1 Pr fxzz
75 -0.715010 1 Pr fxyy 99 0.410940 1 Pr fyyz
Vector 91 Occ=0.000000D+00 E= 2.318631D+00
MO Center= -2.2D-01, -7.0D-04, -2.5D-03, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.439716 1 Pr fxxy 93 -2.296939 1 Pr fxxy
103 -1.426034 1 Pr gxxxy 63 -1.051113 1 Pr fxxy
90 -0.904882 1 Pr fyzz 73 -0.896885 1 Pr fxxy
100 0.871781 1 Pr fyzz 98 0.747702 1 Pr fyyy
88 -0.645508 1 Pr fyyy 51 0.621961 1 Pr dxy
Vector 92 Occ=0.000000D+00 E= 2.319569D+00
MO Center= -2.2D-01, 3.0D-04, 2.0D-03, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.415600 1 Pr fxxz 94 -2.314723 1 Pr fxxz
104 -1.414176 1 Pr gxxxz 64 -1.052391 1 Pr fxxz
74 -0.901979 1 Pr fxxz 91 -0.792554 1 Pr fzzz
101 0.782360 1 Pr fzzz 99 0.678605 1 Pr fyyz
52 0.616982 1 Pr dxz 89 -0.575636 1 Pr fyyz
Vector 93 Occ=0.000000D+00 E= 2.514672D+00
MO Center= 4.7D-01, 1.8D-05, 1.5D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.627413 1 Pr px 85 -2.973088 1 Pr fxyy
87 -2.985931 1 Pr fxzz 140 -1.649819 2 N dxx
127 1.533092 2 N px 92 -0.757749 1 Pr fxxx
126 0.683438 2 N s 50 0.605410 1 Pr dxx
97 0.601402 1 Pr fxzz 95 0.595044 1 Pr fxyy
Vector 94 Occ=0.000000D+00 E= 2.871752D+00
MO Center= -1.3D-01, -1.6D-05, 2.5D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.813021 1 Pr s 102 -5.702136 1 Pr gxxxx
126 5.489477 2 N s 105 -5.439629 1 Pr gxxyy
107 -5.413388 1 Pr gxxzz 26 -4.871751 1 Pr px
114 -3.846133 1 Pr gyyzz 50 3.423191 1 Pr dxx
44 -3.349108 1 Pr dxx 47 -2.868677 1 Pr dyy
Vector 95 Occ=0.000000D+00 E= 3.915266D+00
MO Center= 1.6D+00, 1.4D-05, 1.1D-05, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 -1.615937 2 N py 103 1.520736 1 Pr gxxxy
120 1.289176 2 N py 51 -0.976222 1 Pr dxy
128 0.749123 2 N py 21 0.576103 1 Pr py
24 0.528482 1 Pr py 88 -0.441120 1 Pr fyyy
90 -0.441987 1 Pr fyzz 93 0.413080 1 Pr fxxy
Vector 96 Occ=0.000000D+00 E= 3.915353D+00
MO Center= 1.6D+00, -2.5D-06, 3.3D-06, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -1.615940 2 N pz 104 1.520927 1 Pr gxxxz
121 1.289164 2 N pz 52 -0.976245 1 Pr dxz
129 0.749083 2 N pz 22 0.575821 1 Pr pz
25 0.528708 1 Pr pz 89 -0.440940 1 Pr fyyz
91 -0.441649 1 Pr fzzz 94 0.413066 1 Pr fxxz
Vector 97 Occ=0.000000D+00 E= 4.171009D+00
MO Center= -1.6D-01, -3.5D-04, -1.5D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 20.438186 1 Pr py 21 18.186259 1 Pr py
83 -16.371572 1 Pr fxxy 88 -16.354671 1 Pr fyyy
90 -16.351106 1 Pr fyzz 18 -10.727045 1 Pr py
98 -6.828759 1 Pr fyyy 100 -6.829912 1 Pr fyzz
27 6.695241 1 Pr py 93 -6.701864 1 Pr fxxy
Vector 98 Occ=0.000000D+00 E= 4.174578D+00
MO Center= -1.6D-01, 2.5D-04, 1.5D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 20.435568 1 Pr pz 22 18.208098 1 Pr pz
84 -16.382595 1 Pr fxxz 89 -16.360451 1 Pr fyyz
91 -16.356397 1 Pr fzzz 19 -10.738719 1 Pr pz
99 -6.825831 1 Pr fyyz 101 -6.827159 1 Pr fzzz
28 6.692411 1 Pr pz 94 -6.697485 1 Pr fxxz
Vector 99 Occ=0.000000D+00 E= 4.257367D+00
MO Center= 2.5D-01, 1.3D-04, -2.1D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 21.890203 1 Pr px 20 17.765675 1 Pr px
82 -17.251888 1 Pr fxxx 85 -17.198223 1 Pr fxyy
87 -17.200244 1 Pr fxzz 26 12.618766 1 Pr px
17 -11.207938 1 Pr px 95 -10.008609 1 Pr fxyy
97 -10.007760 1 Pr fxzz 92 -8.024145 1 Pr fxxx
Vector 100 Occ=0.000000D+00 E= 4.411035D+00
MO Center= -1.6D-01, -2.0D-04, 2.5D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 20.752467 1 Pr dyz 106 -12.718411 1 Pr gxxyz
113 -12.675859 1 Pr gyyyz 115 -12.675619 1 Pr gyzzz
48 -8.409316 1 Pr dyz 42 1.794712 1 Pr dyz
51 0.795205 1 Pr dxy 36 0.705630 1 Pr dyz
55 0.536032 1 Pr dzz 103 -0.504178 1 Pr gxxxy
Vector 101 Occ=0.000000D+00 E= 4.411277D+00
MO Center= -1.6D-01, 4.5D-04, -2.0D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 10.677045 1 Pr dyy 55 -10.022489 1 Pr dzz
107 6.560546 1 Pr gxxzz 112 -6.515847 1 Pr gyyyy
105 -6.125347 1 Pr gxxyy 116 6.127486 1 Pr gzzzz
47 -4.304721 1 Pr dyy 49 4.083370 1 Pr dzz
52 1.118828 1 Pr dxz 54 0.993331 1 Pr dyz
Vector 102 Occ=0.000000D+00 E= 4.458154D+00
MO Center= -1.2D-01, 2.4D-04, -1.4D-03, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 21.320922 1 Pr dxz 104 -13.488023 1 Pr gxxxz
109 -13.013031 1 Pr gxyyz 111 -13.013036 1 Pr gxzzz
46 -8.521507 1 Pr dxz 40 1.800747 1 Pr dxz
51 -0.846077 1 Pr dxy 34 0.695073 1 Pr dxz
53 -0.603277 1 Pr dyy 58 0.545359 1 Pr dxz
Vector 103 Occ=0.000000D+00 E= 4.460124D+00
MO Center= -1.2D-01, -4.0D-03, -9.5D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.331978 1 Pr dxy 103 -13.493356 1 Pr gxxxy
108 -13.019508 1 Pr gxyyy 110 -13.019631 1 Pr gxyzz
45 -8.527477 1 Pr dxy 39 1.802847 1 Pr dxy
52 0.843611 1 Pr dxz 54 -0.767284 1 Pr dyz
33 0.695332 1 Pr dxy 57 0.545929 1 Pr dxy
Vector 104 Occ=0.000000D+00 E= 4.478021D+00
MO Center= -2.5D-01, 3.6D-03, 2.1D-03, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 11.700619 1 Pr dxx 23 9.592844 1 Pr px
102 -7.974133 1 Pr gxxxx 85 -7.488372 1 Pr fxyy
87 -7.490245 1 Pr fxzz 82 -7.277217 1 Pr fxxx
20 7.061235 1 Pr px 114 6.750593 1 Pr gyyzz
55 -6.318019 1 Pr dzz 26 5.477883 1 Pr px
Vector 105 Occ=0.000000D+00 E= 4.805838D+00
MO Center= 1.3D+00, -1.1D-05, -1.6D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.187123 1 Pr px 123 2.541450 2 N px
102 2.467250 1 Pr gxxxx 140 -1.959650 2 N dxx
126 -1.764826 2 N s 26 1.669254 1 Pr px
127 1.561731 2 N px 95 -1.526056 1 Pr fxyy
97 -1.525663 1 Pr fxzz 92 1.459436 1 Pr fxxx
Vector 106 Occ=0.000000D+00 E= 4.849227D+00
MO Center= 1.7D+00, 2.2D-06, 9.5D-06, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.956927 2 N dyz 144 -1.020899 2 N dyz
106 0.581190 1 Pr gxxyz 96 0.477661 1 Pr fxyz
86 -0.128691 1 Pr fxyz 137 -0.096783 2 N dyy
139 0.096794 2 N dzz 60 0.093934 1 Pr dyz
113 -0.086409 1 Pr gyyyz 115 -0.086454 1 Pr gyzzz
Vector 107 Occ=0.000000D+00 E= 4.849231D+00
MO Center= 1.7D+00, 5.0D-06, -3.2D-06, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.978482 2 N dyy 139 -0.978446 2 N dzz
143 -0.510445 2 N dyy 145 0.510460 2 N dzz
105 0.290161 1 Pr gxxyy 107 -0.291018 1 Pr gxxzz
95 0.239032 1 Pr fxyy 97 -0.238686 1 Pr fxzz
138 0.193577 2 N dyz 144 -0.100987 2 N dyz
Vector 108 Occ=0.000000D+00 E= 5.068029D+00
MO Center= 1.7D+00, 3.8D-06, 4.4D-06, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.165812 1 Pr dxz 104 -2.094929 1 Pr gxxxz
136 1.646742 2 N dxz 51 1.553312 1 Pr dxy
103 -1.500311 1 Pr gxxxy 94 -1.356851 1 Pr fxxz
109 -1.356746 1 Pr gxyyz 111 -1.356824 1 Pr gxzzz
142 -1.353123 2 N dxz 25 1.183395 1 Pr pz
Vector 109 Occ=0.000000D+00 E= 5.068038D+00
MO Center= 1.7D+00, 2.9D-06, -6.6D-06, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.173745 1 Pr dxy 103 -2.099883 1 Pr gxxxy
135 1.646666 2 N dxy 52 -1.546340 1 Pr dxz
104 1.495953 1 Pr gxxxz 93 -1.357198 1 Pr fxxy
108 -1.361567 1 Pr gxyyy 110 -1.361660 1 Pr gxyzz
141 -1.353145 2 N dxy 24 1.183906 1 Pr py
Vector 110 Occ=0.000000D+00 E= 5.358360D+00
MO Center= 1.4D+00, -9.7D-06, 6.7D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.991960 2 N s 50 3.650297 1 Pr dxx
102 -3.136683 1 Pr gxxxx 114 2.685847 1 Pr gyyzz
55 -2.440146 1 Pr dzz 53 -2.407680 1 Pr dyy
20 2.231543 1 Pr px 105 -2.173302 1 Pr gxxyy
107 -2.153711 1 Pr gxxzz 127 -1.899950 2 N px
Vector 111 Occ=0.000000D+00 E= 6.916398D+00
MO Center= -1.6D-01, 9.8D-05, -1.3D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.757489 1 Pr fxyz 80 -2.792664 1 Pr fyzz
86 -2.413077 1 Pr fxyz 66 -2.349650 1 Pr fxyz
90 1.847568 1 Pr fyzz 70 1.757999 1 Pr fyzz
78 1.015572 1 Pr fyyy 96 0.783641 1 Pr fxyz
68 -0.628887 1 Pr fyyy 88 -0.581559 1 Pr fyyy
Vector 112 Occ=0.000000D+00 E= 6.916762D+00
MO Center= -1.6D-01, -9.7D-05, 1.2D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 3.237908 1 Pr fyyz 69 -2.021233 1 Pr fyyz
89 -1.994039 1 Pr fyyz 75 1.533749 1 Pr fxyy
77 -1.500991 1 Pr fxzz 81 -0.978955 1 Pr fzzz
85 -0.979831 1 Pr fxyy 87 0.969067 1 Pr fxzz
65 -0.957428 1 Pr fxyy 67 0.940254 1 Pr fxzz
Vector 113 Occ=0.000000D+00 E= 6.931972D+00
MO Center= -1.6D-01, 1.6D-04, 1.8D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.189058 1 Pr fxyz 86 -2.687502 1 Pr fxyz
66 -2.621708 1 Pr fxyz 80 1.511533 1 Pr fyzz
73 1.483671 1 Pr fxxy 78 -0.995156 1 Pr fyyy
83 -0.982342 1 Pr fxxy 70 -0.950372 1 Pr fyzz
90 -0.952664 1 Pr fyzz 63 -0.916804 1 Pr fxxy
Vector 114 Occ=0.000000D+00 E= 6.933134D+00
MO Center= -1.6D-01, -1.7D-05, -1.6D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.358273 1 Pr fxyy 77 -2.362802 1 Pr fxzz
79 -1.849767 1 Pr fyyz 85 -1.547912 1 Pr fxyy
65 -1.479450 1 Pr fxyy 67 1.475440 1 Pr fxzz
87 1.480675 1 Pr fxzz 76 -1.326216 1 Pr fxyz
89 1.238249 1 Pr fyyz 74 1.193034 1 Pr fxxz
Vector 115 Occ=0.000000D+00 E= 6.953976D+00
MO Center= -1.6D-01, -1.6D-04, -8.3D-04, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.524127 1 Pr fxxy 83 -2.310851 1 Pr fxxy
63 -2.179186 1 Pr fxxy 80 -1.913551 1 Pr fyzz
76 -1.675593 1 Pr fxyz 90 1.261607 1 Pr fyzz
70 1.198353 1 Pr fyzz 86 1.073512 1 Pr fxyz
66 1.050196 1 Pr fxyz 93 0.858609 1 Pr fxxy
Vector 116 Occ=0.000000D+00 E= 6.955196D+00
MO Center= -1.6D-01, 7.0D-05, 6.9D-04, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.655172 1 Pr fxxz 84 -2.283055 1 Pr fxxz
64 -2.248053 1 Pr fxxz 81 -1.140473 1 Pr fzzz
94 0.912091 1 Pr fxxz 91 0.884033 1 Pr fzzz
77 0.743987 1 Pr fxzz 71 0.725470 1 Pr fzzz
75 -0.727350 1 Pr fxyy 87 -0.473478 1 Pr fxzz
Vector 117 Occ=0.000000D+00 E= 7.260357D+00
MO Center= -3.2D-02, 7.0D-06, 9.5D-05, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 3.634334 1 Pr fxyy 87 3.648748 1 Pr fxzz
23 -3.297827 1 Pr px 77 -2.172084 1 Pr fxzz
75 -2.149331 1 Pr fxyy 72 1.863042 1 Pr fxxx
20 -1.772532 1 Pr px 67 1.414418 1 Pr fxzz
65 1.399973 1 Pr fxyy 17 1.384664 1 Pr px
Vector 118 Occ=0.000000D+00 E= 7.930138D+00
MO Center= -2.2D-01, -1.4D-04, 9.7D-06, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.514025 1 Pr s 105 -5.214611 1 Pr gxxyy
107 -5.193373 1 Pr gxxzz 44 -4.766279 1 Pr dxx
47 -4.362433 1 Pr dyy 49 -4.342506 1 Pr dzz
114 -4.120688 1 Pr gyyzz 20 3.612458 1 Pr px
102 -3.563195 1 Pr gxxxx 50 3.038620 1 Pr dxx
Vector 119 Occ=0.000000D+00 E= 8.431156D+00
MO Center= -1.6D-01, 1.3D-04, -6.3D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 40.440882 1 Pr py 18 -23.023196 1 Pr py
83 -20.877590 1 Pr fxxy 88 -20.863115 1 Pr fyyy
90 -20.857509 1 Pr fyzz 24 18.380361 1 Pr py
73 -5.167651 1 Pr fxxy 78 -5.179596 1 Pr fyyy
80 -5.188210 1 Pr fyzz 98 -4.970859 1 Pr fyyy
Vector 120 Occ=0.000000D+00 E= 8.437237D+00
MO Center= -1.6D-01, 3.6D-05, -2.0D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 40.432995 1 Pr pz 19 -23.009189 1 Pr pz
84 -20.881190 1 Pr fxxz 89 -20.857464 1 Pr fyyz
91 -20.850946 1 Pr fzzz 25 18.372004 1 Pr pz
81 -5.191981 1 Pr fzzz 74 -5.156656 1 Pr fxxz
79 -5.182024 1 Pr fyyz 99 -4.968457 1 Pr fyyz
Vector 121 Occ=0.000000D+00 E= 8.580571D+00
MO Center= -7.0D-02, -4.7D-05, 2.3D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 42.048434 1 Pr px 17 -24.590643 1 Pr px
82 -22.790131 1 Pr fxxx 85 -22.686347 1 Pr fxyy
87 -22.688647 1 Pr fxzz 23 20.658317 1 Pr px
26 8.961846 1 Pr px 95 -7.315604 1 Pr fxyy
97 -7.314835 1 Pr fxzz 92 -6.755083 1 Pr fxxx
Vector 122 Occ=0.000000D+00 E= 1.114482D+01
MO Center= -1.6D-01, -2.3D-04, 1.2D-04, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 15.370512 1 Pr dyz 48 -9.112543 1 Pr dyz
106 -8.978473 1 Pr gxxyz 113 -8.965038 1 Pr gyyyz
115 -8.965085 1 Pr gyzzz 42 6.920215 1 Pr dyz
53 -3.832976 1 Pr dyy 55 3.631339 1 Pr dzz
36 -3.071814 1 Pr dyz 47 2.264554 1 Pr dyy
Vector 123 Occ=0.000000D+00 E= 1.114486D+01
MO Center= -1.6D-01, 2.2D-04, -2.6D-04, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 7.943476 1 Pr dyy 54 7.533296 1 Pr dyz
55 -7.297243 1 Pr dzz 47 -4.683557 1 Pr dyy
107 4.685823 1 Pr gxxzz 112 -4.625141 1 Pr gyyyy
48 -4.466184 1 Pr dyz 106 -4.400472 1 Pr gxxyz
113 -4.393881 1 Pr gyyyz 115 -4.393915 1 Pr gyzzz
Vector 124 Occ=0.000000D+00 E= 1.117131D+01
MO Center= -1.6D-01, 2.1D-05, 2.9D-04, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 17.514686 1 Pr dxz 104 -10.458091 1 Pr gxxxz
46 -10.253067 1 Pr dxz 109 -10.228890 1 Pr gxyyz
111 -10.228884 1 Pr gxzzz 40 7.698257 1 Pr dxz
34 -3.400433 1 Pr dxz 53 -1.397677 1 Pr dyy
55 1.260970 1 Pr dzz 47 0.823026 1 Pr dyy
Vector 125 Occ=0.000000D+00 E= 1.117444D+01
MO Center= -1.6D-01, 3.6D-05, -1.3D-04, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.630144 1 Pr dxy 103 -10.526996 1 Pr gxxxy
45 -10.321095 1 Pr dxy 108 -10.296249 1 Pr gxyyy
110 -10.296228 1 Pr gxyzz 39 7.749926 1 Pr dxy
33 -3.423411 1 Pr dxy 54 -1.794389 1 Pr dyz
48 1.064229 1 Pr dyz 106 1.048163 1 Pr gxxyz
Vector 126 Occ=0.000000D+00 E= 1.126964D+01
MO Center= -1.5D-01, -2.6D-05, -1.8D-05, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 11.115666 1 Pr dxx 102 -7.033174 1 Pr gxxxx
44 -6.554345 1 Pr dxx 114 6.050528 1 Pr gyyzz
55 -5.911319 1 Pr dzz 53 -4.824910 1 Pr dyy
38 4.599586 1 Pr dxx 105 -4.065135 1 Pr gxxyy
107 -3.430658 1 Pr gxxzz 116 3.342255 1 Pr gzzzz
Vector 127 Occ=0.000000D+00 E= 1.272945D+01
MO Center= 1.7D+00, -1.9D-08, 1.4D-07, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.228622 2 N s 126 5.400490 2 N s
134 -3.194821 2 N dxx 137 -3.209844 2 N dyy
139 -3.209845 2 N dzz 143 -2.333673 2 N dyy
145 -2.333676 2 N dzz 140 -2.232004 2 N dxx
118 -1.853887 2 N s 130 -1.152700 2 N s
Vector 128 Occ=0.000000D+00 E= 1.837264D+01
MO Center= -1.6D-01, 2.9D-06, 2.5D-06, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 23.726305 1 Pr py 73 -17.803591 1 Pr fxxy
78 -17.805641 1 Pr fyyy 80 -17.805175 1 Pr fyzz
21 15.812309 1 Pr py 83 -10.869781 1 Pr fxxy
88 -10.864785 1 Pr fyyy 90 -10.865108 1 Pr fyzz
24 10.006312 1 Pr py 15 9.805730 1 Pr py
Vector 129 Occ=0.000000D+00 E= 1.838251D+01
MO Center= -1.6D-01, -5.2D-08, -5.0D-06, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 23.732140 1 Pr pz 74 -17.802516 1 Pr fxxz
79 -17.803955 1 Pr fyyz 81 -17.803492 1 Pr fzzz
22 15.801071 1 Pr pz 84 -10.863735 1 Pr fxxz
89 -10.859200 1 Pr fyyz 91 -10.859522 1 Pr fzzz
25 10.001648 1 Pr pz 16 9.805617 1 Pr pz
Vector 130 Occ=0.000000D+00 E= 1.846605D+01
MO Center= -1.6D-01, -3.4D-07, 3.4D-06, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 22.834831 1 Pr px 72 -18.139314 1 Pr fxxx
75 -18.138362 1 Pr fxyy 77 -18.138455 1 Pr fxzz
20 17.433511 1 Pr px 82 -12.267250 1 Pr fxxx
85 -12.260057 1 Pr fxyy 87 -12.259984 1 Pr fxzz
23 11.526629 1 Pr px 14 9.912618 1 Pr px
Vector 131 Occ=0.000000D+00 E= 2.460221D+01
MO Center= -1.5D-01, -3.9D-08, 4.2D-09, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 31.746806 1 Pr s 4 -21.523593 1 Pr s
32 -12.181283 1 Pr dxx 35 -12.140350 1 Pr dyy
37 -12.139798 1 Pr dzz 3 10.652164 1 Pr s
8 6.022630 1 Pr s 7 4.264136 1 Pr s
2 -4.168402 1 Pr s 44 -4.111393 1 Pr dxx
Vector 132 Occ=0.000000D+00 E= 4.945860D+01
MO Center= 1.7D+00, 1.7D-08, 3.3D-08, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.901761 2 N s 122 5.411728 2 N s
118 -4.331518 2 N s 117 2.612691 2 N s
137 -2.473266 2 N dyy 139 -2.473266 2 N dzz
134 -2.448912 2 N dxx 143 -2.357399 2 N dyy
145 -2.357400 2 N dzz 140 -2.313530 2 N dxx
Vector 133 Occ=0.000000D+00 E= 6.244737D+01
MO Center= -1.6D-01, 4.9D-06, 2.8D-07, r^2= 9.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 22.850877 1 Pr py 73 -10.457853 1 Pr fxxy
78 -10.458594 1 Pr fyyy 80 -10.458635 1 Pr fyzz
15 8.519611 1 Pr py 24 3.228169 1 Pr py
12 3.086268 1 Pr py 83 -2.649055 1 Pr fxxy
88 -2.647139 1 Pr fyyy 90 -2.647119 1 Pr fyzz
Vector 134 Occ=0.000000D+00 E= 6.245855D+01
MO Center= -1.6D-01, -3.8D-07, 8.5D-06, r^2= 9.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 22.846297 1 Pr pz 74 -10.455360 1 Pr fxxz
79 -10.456175 1 Pr fyyz 81 -10.456187 1 Pr fzzz
16 8.518059 1 Pr pz 25 3.227141 1 Pr pz
13 3.085673 1 Pr pz 84 -2.648126 1 Pr fxxz
89 -2.646174 1 Pr fyyz 91 -2.646168 1 Pr fzzz
Vector 135 Occ=0.000000D+00 E= 6.248708D+01
MO Center= -1.6D-01, -3.5D-06, -7.4D-06, r^2= 9.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 22.635981 1 Pr px 72 -10.602330 1 Pr fxxx
75 -10.602148 1 Pr fxyy 77 -10.602116 1 Pr fxzz
14 8.583556 1 Pr px 23 3.758825 1 Pr px
82 -3.130779 1 Pr fxxx 85 -3.127045 1 Pr fxyy
87 -3.127062 1 Pr fxzz 11 3.096733 1 Pr px
Vector 136 Occ=0.000000D+00 E= 8.662848D+01
MO Center= -1.6D-01, -8.1D-07, -1.3D-06, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 35.144449 1 Pr s 4 -28.919167 1 Pr s
3 20.935369 1 Pr s 32 -11.454489 1 Pr dxx
35 -11.439410 1 Pr dyy 37 -11.439384 1 Pr dzz
2 -9.495603 1 Pr s 8 4.271958 1 Pr s
7 4.196118 1 Pr s 44 -2.635091 1 Pr dxx
Vector 137 Occ=0.000000D+00 E= 1.004191D+02
MO Center= -1.6D-01, 3.2D-08, 4.5D-07, r^2= 4.8D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 8.368521 1 Pr s 5 7.687663 1 Pr s
4 -7.078672 1 Pr s 2 -5.038839 1 Pr s
32 -2.253415 1 Pr dxx 35 -2.251102 1 Pr dyy
37 -2.251096 1 Pr dzz 1 1.179134 1 Pr s
6 -1.115763 1 Pr s 8 0.846213 1 Pr s
Vector 138 Occ=0.000000D+00 E= 1.574115D+02
MO Center= -1.6D-01, 2.1D-07, 3.4D-07, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 36.507694 1 Pr px 14 -26.721860 1 Pr px
62 -24.282053 1 Pr fxxx 65 -24.281941 1 Pr fxyy
67 -24.281989 1 Pr fxzz 72 -15.482824 1 Pr fxxx
75 -15.483010 1 Pr fxyy 77 -15.482973 1 Pr fxzz
20 -9.608713 1 Pr px 19 7.291968 1 Pr pz
Vector 139 Occ=0.000000D+00 E= 1.574230D+02
MO Center= -1.6D-01, -2.1D-07, 2.9D-08, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 36.948074 1 Pr py 15 -27.043264 1 Pr py
63 -24.571554 1 Pr fxxy 68 -24.571623 1 Pr fyyy
70 -24.571602 1 Pr fyzz 73 -15.661520 1 Pr fxxy
78 -15.661498 1 Pr fyyy 80 -15.661514 1 Pr fyzz
21 -9.740978 1 Pr py 19 -5.430271 1 Pr pz
Vector 140 Occ=0.000000D+00 E= 1.574351D+02
MO Center= -1.6D-01, -2.4D-08, -1.9D-07, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 36.391157 1 Pr pz 16 -26.635344 1 Pr pz
64 -24.201051 1 Pr fxxz 69 -24.201050 1 Pr fyyz
71 -24.201046 1 Pr fzzz 74 -15.425456 1 Pr fxxz
79 -15.425488 1 Pr fyyz 81 -15.425491 1 Pr fzzz
22 -9.594004 1 Pr pz 17 -7.839684 1 Pr px
Vector 141 Occ=0.000000D+00 E= 2.467809D+02
MO Center= -1.6D-01, -3.3D-08, -4.2D-07, r^2= 3.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 21.421732 1 Pr s 5 21.363447 1 Pr s
4 -19.247640 1 Pr s 2 -11.835583 1 Pr s
32 -6.464660 1 Pr dxx 35 -6.456858 1 Pr dyy
37 -6.456846 1 Pr dzz 6 -2.708238 1 Pr s
8 2.555835 1 Pr s 7 2.380024 1 Pr s
Vector 142 Occ=0.000000D+00 E= 4.775636D+02
MO Center= -1.6D-01, 1.4D-09, -4.1D-08, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 22.942360 1 Pr s 5 17.098418 1 Pr s
2 -16.737217 1 Pr s 4 -15.767787 1 Pr s
32 -4.904942 1 Pr dxx 35 -4.898983 1 Pr dyy
37 -4.898983 1 Pr dzz 6 -3.186995 1 Pr s
8 2.090632 1 Pr s 7 1.799665 1 Pr s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 8 7 10 9 6
overlap 1.000 1.000 1.000 1.000 1.000 0.889 0.769 0.607 0.877 0.809
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 18 16 17 30 31
overlap 1.000 1.000 1.000 1.000 0.998 0.968 0.836 0.861 0.729 0.705
alpha 21 22 23 24 25 26 27 28 29 30
beta 19 23 24 22 20 21 25 26 27 28
overlap 0.993 0.853 0.833 0.837 0.871 0.854 0.946 0.910 0.977 0.979
alpha 31 32 33 34 35 36 37 38 39 40
beta 29 32 33 34 35 36 37 38 39 40
overlap 0.966 0.993 0.991 0.991 0.987 0.994 0.994 0.961 0.966 0.998
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 44 43 46 45 47 48 50 49
overlap 0.998 0.988 0.998 0.999 0.998 0.998 0.980 0.975 0.838 0.779
alpha 51 52 53 54 55 56 57 58 59 60
beta 52 51 53 54 56 55 57 58 59 60
overlap 0.786 0.846 0.980 0.977 0.952 0.951 0.998 0.998 0.996 0.999
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 65 64 66 67 68 69 71
overlap 0.998 0.999 0.998 1.000 1.000 0.998 0.998 0.851 0.851 0.999
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 73 72 75 74 76 78 77 79 80
overlap 0.999 0.991 0.992 0.995 0.994 0.997 0.995 0.995 0.998 1.000
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 89 90 86 87 88
overlap 1.000 0.999 0.999 0.995 0.995 0.770 0.797 0.999 0.831 0.809
alpha 91 92 93 94 95 96 97 98 99 100
beta 92 91 93 94 95 96 97 98 99 101
overlap 0.974 0.968 0.999 1.000 0.998 0.998 1.000 1.000 1.000 0.994
alpha 101 102 103 104 105 106 107 108 109 110
beta 100 103 102 104 105 107 106 109 108 110
overlap 0.996 0.997 0.997 0.997 1.000 1.000 1.000 0.734 0.734 1.000
alpha 111 112 113 114 115 116 117 118 119 120
beta 113 114 112 111 116 115 117 118 119 120
overlap 0.703 0.761 0.858 0.880 0.827 0.788 1.000 1.000 1.000 1.000
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 123 122 125 124 126 127 128 129 130
overlap 1.000 0.833 0.839 0.983 0.978 0.998 1.000 1.000 1.000 1.000
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 134 133 135 136 137 140 139 138
overlap 1.000 1.000 0.999 1.000 1.000 1.000 1.000 0.992 0.999 0.992
alpha 141 142
beta 141 142
overlap 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 6.0055 (Exact = 6.0000)
center of mass
--------------
x = 0.01021941 y = -0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 -0.000000000000 0.000000000000
-0.000000000000 155.336039354785 0.000000000000
0.000000000000 0.000000000000 155.336039354785
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -17.000000 38.000000
1 1 0 0 -1.263918 -7.019708 -7.082226 12.838016
1 0 1 0 0.001386 -0.000306 0.001693 -0.000000
1 0 0 1 0.000555 0.000338 0.000217 0.000000
2 2 0 0 -34.727979 -63.718108 -44.989233 73.979362
2 1 1 0 -0.000702 -0.004323 0.003621 0.000000
2 1 0 1 -0.013741 -0.016356 0.002615 -0.000000
2 0 2 0 -28.875445 -19.132454 -9.742990 0.000000
2 0 1 1 0.000947 0.001821 -0.000874 -0.000000
2 0 0 2 -28.893137 -19.159692 -9.733445 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 38
Alpha electrons : 21
Beta electrons : 17
Charge : 0
Spin multiplicity: 5
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 145
number of shells: 38
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Pr 1.85 123 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=b3lyp formula=N1Pr1 charge=0 mult=5
charge = 0.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Pr -0.305456 -0.000000 0.000000 -0.000124 0.000081 0.000019
2 N 3.186735 0.000000 -0.000000 0.000124 -0.000081 -0.000019
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 2.59 |
----------------------------------------
| WALL | 0.02 | 3.05 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -571.71426254 -1.1D-04 0.00012 0.00009 0.00777 0.01346 2092.6
ok ok
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=N1Pr1 charge=0 mult=5
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
Pr Def2-TZVP 27 116 10s7p5d4f1g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 38
Alpha electrons : 21
Beta electrons : 17
Charge : 0
Spin multiplicity: 5
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 145
number of shells: 38
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Pr 1.85 123 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
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.69293E-08
Largest S eigenvalue : 6.13418E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
9.69D-08 3.02D-06 6.13D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=N1Pr1 charge=0 mult=5
Time after variat. SCF: 2094.3
Time prior to 1st pass: 2094.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.22 62220668
Stack Space remaining (MW): 62.26 62257948
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -571.7142625344 -6.34D+02 6.47D-06 6.25D-07 2096.1
2.56D-06 3.40D-07
d= 0,ls=0.0,diis 2 -571.7142625709 -3.66D-08 3.75D-06 5.88D-08 2097.7
1.30D-06 4.31D-08
Total DFT energy = -571.714262570938
One electron energy = -1088.451468942881
Coulomb energy = 493.848322372950
Exchange-Corr. energy = -39.259721514764
Nuclear repulsion energy = 62.148605513757
Numeric. integr. density = 38.000002915291
Total iterative time = 3.4s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.429758D+01
MO Center= 1.7D+00, 8.1D-08, -4.6D-09, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.558780 2 N s 118 0.458131 2 N s
126 0.038940 2 N s 122 0.026392 2 N s
Vector 2 Occ=1.000000D+00 E=-1.161334D+01
MO Center= -1.6D-01, 4.5D-06, 2.7D-06, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.107408 1 Pr s 4 -1.001682 1 Pr s
3 0.572720 1 Pr s 2 -0.200663 1 Pr s
7 0.162988 1 Pr s 6 0.081698 1 Pr s
8 0.074247 1 Pr s 55 -0.053579 1 Pr dzz
53 -0.053232 1 Pr dyy 50 -0.048959 1 Pr dxx
Vector 3 Occ=1.000000D+00 E=-8.349314D+00
MO Center= -1.6D-01, -1.1D-05, 2.2D-05, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.703447 1 Pr px 11 0.312584 1 Pr px
17 -0.102736 1 Pr px
Vector 4 Occ=1.000000D+00 E=-8.334428D+00
MO Center= -1.6D-01, 5.8D-07, -2.3D-05, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.700926 1 Pr py 12 0.311199 1 Pr py
18 -0.098508 1 Pr py 16 0.064929 1 Pr pz
13 0.028819 1 Pr pz
Vector 5 Occ=1.000000D+00 E=-8.328105D+00
MO Center= -1.6D-01, 9.1D-06, 5.7D-07, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.700964 1 Pr pz 13 0.311110 1 Pr pz
19 -0.098129 1 Pr pz 15 -0.064823 1 Pr py
12 -0.028778 1 Pr py
Vector 6 Occ=1.000000D+00 E=-4.433952D+00
MO Center= -1.6D-01, 9.3D-07, 6.2D-05, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.013458 1 Pr dxy 39 0.634547 1 Pr dxy
45 0.236767 1 Pr dxy 36 -0.172791 1 Pr dyz
42 -0.107761 1 Pr dyz 34 0.073251 1 Pr dxz
40 0.045881 1 Pr dxz 48 -0.040902 1 Pr dyz
Vector 7 Occ=1.000000D+00 E=-4.422888D+00
MO Center= -1.6D-01, -3.2D-05, -1.9D-04, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.929473 1 Pr dxz 40 0.583042 1 Pr dxz
37 0.247782 1 Pr dzz 46 0.216988 1 Pr dxz
35 -0.164690 1 Pr dyy 43 0.155113 1 Pr dzz
41 -0.102643 1 Pr dyy 32 -0.083881 1 Pr dxx
33 -0.068174 1 Pr dxy 49 0.058415 1 Pr dzz
Vector 8 Occ=1.000000D+00 E=-4.415270D+00
MO Center= -1.6D-01, -4.7D-05, 5.9D-05, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.506544 1 Pr dzz 32 -0.437454 1 Pr dxx
34 -0.369012 1 Pr dxz 43 0.318130 1 Pr dzz
38 -0.274441 1 Pr dxx 40 -0.231954 1 Pr dxz
36 -0.136162 1 Pr dyz 49 0.118381 1 Pr dzz
44 -0.100888 1 Pr dxx 46 -0.085794 1 Pr dxz
Vector 9 Occ=1.000000D+00 E=-4.412230D+00
MO Center= -1.6D-01, 6.0D-05, -2.4D-05, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.004866 1 Pr dyz 42 0.629982 1 Pr dyz
48 0.235766 1 Pr dyz 33 0.174213 1 Pr dxy
39 0.109681 1 Pr dxy 34 -0.086455 1 Pr dxz
37 0.063793 1 Pr dzz 40 -0.054366 1 Pr dxz
32 -0.048279 1 Pr dxx 43 0.040077 1 Pr dzz
Vector 10 Occ=1.000000D+00 E=-4.410078D+00
MO Center= -1.6D-01, 7.1D-06, 8.9D-05, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.566249 1 Pr dyy 32 -0.392449 1 Pr dxx
41 0.356195 1 Pr dyy 38 -0.246969 1 Pr dxx
34 0.220402 1 Pr dxz 37 -0.175428 1 Pr dzz
40 0.138834 1 Pr dxz 47 0.131705 1 Pr dyy
43 -0.109315 1 Pr dzz 44 -0.090026 1 Pr dxx
Vector 11 Occ=1.000000D+00 E=-1.614768D+00
MO Center= -1.5D-01, -8.5D-05, -4.7D-05, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.759772 1 Pr s 4 -0.530546 1 Pr s
8 -0.347452 1 Pr s 3 0.269944 1 Pr s
47 -0.194682 1 Pr dyy 44 -0.193705 1 Pr dxx
49 -0.193749 1 Pr dzz 50 -0.186468 1 Pr dxx
53 -0.171756 1 Pr dyy 55 -0.170357 1 Pr dzz
Vector 12 Occ=1.000000D+00 E=-9.582776D-01
MO Center= 2.2D-01, -6.5D-05, -5.4D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.428051 1 Pr px 14 0.363883 1 Pr px
20 0.350588 1 Pr px 122 0.242489 2 N s
11 0.128949 1 Pr px 126 0.114682 2 N s
26 0.103938 1 Pr px 17 0.101706 1 Pr px
118 -0.084902 2 N s 123 -0.081069 2 N px
Vector 13 Occ=1.000000D+00 E=-8.704951D-01
MO Center= -1.7D-01, 1.4D-04, 5.0D-04, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.538507 1 Pr py 21 0.459272 1 Pr py
15 0.428145 1 Pr py 12 0.150916 1 Pr py
27 0.114418 1 Pr py 18 0.102173 1 Pr py
25 0.049802 1 Pr pz 22 0.042481 1 Pr pz
16 0.039607 1 Pr pz 80 -0.027527 1 Pr fyzz
Vector 14 Occ=1.000000D+00 E=-8.680275D-01
MO Center= -1.6D-01, -1.6D-04, -5.5D-04, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.538999 1 Pr pz 22 0.458525 1 Pr pz
16 0.427684 1 Pr pz 13 0.150747 1 Pr pz
28 0.115049 1 Pr pz 19 0.101634 1 Pr pz
24 -0.049854 1 Pr py 21 -0.042405 1 Pr py
15 -0.039547 1 Pr py 81 -0.026717 1 Pr fzzz
Vector 15 Occ=1.000000D+00 E=-6.141499D-01
MO Center= 1.3D+00, 9.5D-05, 3.4D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.531627 2 N s 126 0.431229 2 N s
23 -0.289492 1 Pr px 20 -0.246636 1 Pr px
14 -0.216521 1 Pr px 118 -0.178717 2 N s
50 0.128830 1 Pr dxx 117 -0.115639 2 N s
5 0.107572 1 Pr s 53 -0.099685 1 Pr dyy
Vector 16 Occ=1.000000D+00 E=-2.840015D-01
MO Center= 1.1D+00, 6.2D-04, 6.7D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.386094 1 Pr dxx 123 -0.375713 2 N px
65 -0.324502 1 Pr fxyy 127 -0.297008 2 N px
119 -0.257019 2 N px 55 -0.231555 1 Pr dzz
53 -0.224175 1 Pr dyy 75 -0.203432 1 Pr fxyy
85 -0.199497 1 Pr fxyy 62 0.157124 1 Pr fxxx
Vector 17 Occ=1.000000D+00 E=-2.666004D-01
MO Center= 8.1D-01, -1.6D-02, -5.1D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.838408 1 Pr fxyz 70 0.536297 1 Pr fyzz
76 0.538726 1 Pr fxyz 63 -0.426795 1 Pr fxxy
86 0.421970 1 Pr fxyz 80 0.344151 1 Pr fyzz
51 -0.340021 1 Pr dxy 90 0.289393 1 Pr fyzz
124 -0.287851 2 N py 73 -0.278840 1 Pr fxxy
Vector 18 Occ=1.000000D+00 E=-2.646761D-01
MO Center= 9.0D-01, 1.5D-02, 5.8D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.436009 1 Pr fxyy 67 -0.404365 1 Pr fxzz
64 -0.383627 1 Pr fxxz 52 -0.358317 1 Pr dxz
125 -0.299604 2 N pz 75 0.281115 1 Pr fxyy
129 -0.263386 2 N pz 77 -0.259565 1 Pr fxzz
74 -0.251094 1 Pr fxxz 69 -0.240569 1 Pr fyyz
Vector 19 Occ=1.000000D+00 E=-2.503177D-01
MO Center= 2.1D-01, -4.5D-02, -5.6D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.745962 1 Pr fxyy 67 -0.669571 1 Pr fxzz
69 -0.545807 1 Pr fyyz 75 0.482525 1 Pr fxyy
66 -0.439071 1 Pr fxyz 77 -0.431512 1 Pr fxzz
85 0.374383 1 Pr fxyy 79 -0.352799 1 Pr fyyz
87 -0.346084 1 Pr fxzz 70 -0.325212 1 Pr fyzz
Vector 20 Occ=1.000000D+00 E=-2.490496D-01
MO Center= 2.7D-01, 4.6D-02, 4.8D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.242267 1 Pr fxyz 76 0.801859 1 Pr fxyz
70 0.690548 1 Pr fyzz 86 0.632563 1 Pr fxyz
80 0.444179 1 Pr fyzz 90 0.340996 1 Pr fyzz
51 0.310236 1 Pr dxy 96 0.292886 1 Pr fxyz
65 0.273265 1 Pr fxyy 67 -0.242743 1 Pr fxzz
Vector 21 Occ=1.000000D+00 E=-1.422127D-01
MO Center= -8.4D-01, -1.1D-03, -1.2D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.796414 1 Pr s 26 -0.333753 1 Pr px
10 0.298499 1 Pr s 8 -0.217359 1 Pr s
50 -0.218090 1 Pr dxx 5 0.210048 1 Pr s
29 -0.201246 1 Pr px 4 -0.147755 1 Pr s
56 -0.125657 1 Pr dxx 97 0.120328 1 Pr fxzz
Vector 22 Occ=0.000000D+00 E=-7.721835D-02
MO Center= -4.1D-01, -2.3D-03, -1.4D-02, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.699255 1 Pr fxzz 65 0.694501 1 Pr fxyy
62 -0.464959 1 Pr fxxx 77 0.458290 1 Pr fxzz
75 0.455015 1 Pr fxyy 126 -0.420734 2 N s
56 0.365089 1 Pr dxx 87 0.354940 1 Pr fxzz
85 0.352340 1 Pr fxyy 69 0.313992 1 Pr fyyz
Vector 23 Occ=0.000000D+00 E=-6.454098D-02
MO Center= -4.1D-01, -2.0D-03, 3.8D-02, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.107782 1 Pr fxxz 74 0.733680 1 Pr fxxz
84 0.606737 1 Pr fxxz 69 -0.540368 1 Pr fyyz
52 -0.462282 1 Pr dxz 58 -0.455169 1 Pr dxz
79 -0.359175 1 Pr fyyz 94 0.352995 1 Pr fxxz
89 -0.306883 1 Pr fyyz 65 0.232608 1 Pr fxyy
Vector 24 Occ=0.000000D+00 E=-6.018827D-02
MO Center= -4.4D-01, -6.9D-04, -2.5D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.075827 1 Pr fxxy 73 0.714938 1 Pr fxxy
83 0.591806 1 Pr fxxy 51 -0.484860 1 Pr dxy
57 -0.486251 1 Pr dxy 68 -0.387555 1 Pr fyyy
93 0.347097 1 Pr fxxy 78 -0.256578 1 Pr fyyy
88 -0.224311 1 Pr fyyy 66 0.215598 1 Pr fxyz
Vector 25 Occ=0.000000D+00 E=-5.025083D-02
MO Center= -2.2D-01, 1.3D-02, 8.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.046179 1 Pr dyz 60 1.031997 1 Pr dyz
36 -0.277734 1 Pr dyz 70 0.205249 1 Pr fyzz
106 -0.192565 1 Pr gxxyz 113 -0.178466 1 Pr gyyyz
115 -0.177568 1 Pr gyzzz 96 -0.165530 1 Pr fxyz
48 0.155585 1 Pr dyz 66 -0.153980 1 Pr fxyz
Vector 26 Occ=0.000000D+00 E=-5.002332D-02
MO Center= -2.0D-01, -8.7D-03, -7.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -0.529560 1 Pr dzz 53 0.522385 1 Pr dyy
61 -0.521281 1 Pr dzz 59 0.516785 1 Pr dyy
69 -0.175614 1 Pr fyyz 54 0.163651 1 Pr dyz
60 0.161509 1 Pr dyz 37 0.141046 1 Pr dzz
35 -0.138233 1 Pr dyy 79 -0.116460 1 Pr fyyz
Vector 27 Occ=0.000000D+00 E=-3.666015D-02
MO Center= -5.1D-01, 3.3D-03, 1.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.936515 1 Pr py 63 -0.356857 1 Pr fxxy
57 -0.328818 1 Pr dxy 24 -0.245600 1 Pr py
51 -0.234314 1 Pr dxy 73 -0.233339 1 Pr fxxy
83 -0.179850 1 Pr fxxy 21 -0.161225 1 Pr py
68 0.161468 1 Pr fyyy 93 -0.140354 1 Pr fxxy
Vector 28 Occ=0.000000D+00 E=-3.657690D-02
MO Center= -5.5D-01, -6.5D-03, 2.5D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.947522 1 Pr pz 58 -0.355706 1 Pr dxz
64 -0.304870 1 Pr fxxz 52 -0.257720 1 Pr dxz
25 -0.248599 1 Pr pz 69 0.231405 1 Pr fyyz
74 -0.197777 1 Pr fxxz 22 -0.163039 1 Pr pz
79 0.159921 1 Pr fyyz 84 -0.149537 1 Pr fxxz
Vector 29 Occ=0.000000D+00 E=-2.503714D-02
MO Center= -1.2D-01, 4.6D-03, -9.5D-02, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.387450 1 Pr fxyz 76 0.928654 1 Pr fxyz
70 -0.908063 1 Pr fyzz 86 0.777594 1 Pr fxyz
80 -0.609503 1 Pr fyzz 90 -0.517423 1 Pr fyzz
96 0.481227 1 Pr fxyz 100 -0.339559 1 Pr fyzz
68 0.232845 1 Pr fyyy 63 0.206539 1 Pr fxxy
Vector 30 Occ=0.000000D+00 E=-2.305570D-02
MO Center= -1.7D-01, -2.6D-03, 6.3D-02, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.901656 1 Pr fyyz 67 -0.662459 1 Pr fxzz
79 0.601640 1 Pr fyyz 65 0.518061 1 Pr fxyy
89 0.503388 1 Pr fyyz 77 -0.444280 1 Pr fxzz
9 0.381117 1 Pr s 87 -0.381082 1 Pr fxzz
71 -0.365150 1 Pr fzzz 75 0.346040 1 Pr fxyy
Vector 31 Occ=0.000000D+00 E=-9.365824D-03
MO Center= -1.1D+00, 3.1D-04, 4.2D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.906203 1 Pr s 130 -1.750889 2 N s
29 1.505127 1 Pr px 26 0.564687 1 Pr px
10 -0.547430 1 Pr s 126 0.364920 2 N s
56 -0.336496 1 Pr dxx 59 -0.291884 1 Pr dyy
67 0.286082 1 Pr fxzz 61 -0.278130 1 Pr dzz
Vector 32 Occ=0.000000D+00 E= 2.469310D-02
MO Center= 3.3D-01, -7.0D-04, 2.8D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 6.869928 1 Pr s 10 -3.124796 1 Pr s
59 -1.232429 1 Pr dyy 61 -1.232129 1 Pr dzz
56 -1.225712 1 Pr dxx 50 -0.582848 1 Pr dxx
53 -0.399006 1 Pr dyy 55 -0.397960 1 Pr dzz
8 -0.369147 1 Pr s 29 -0.324260 1 Pr px
Vector 33 Occ=0.000000D+00 E= 5.913325D-02
MO Center= 2.3D-01, 6.8D-03, 1.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.135700 1 Pr dxy 51 0.907187 1 Pr dxy
30 0.868181 1 Pr py 27 -0.807946 1 Pr py
63 0.462670 1 Pr fxxy 132 -0.428989 2 N py
83 0.408828 1 Pr fxxy 100 0.383147 1 Pr fyzz
98 0.369146 1 Pr fyyy 128 -0.352799 2 N py
Vector 34 Occ=0.000000D+00 E= 5.983196D-02
MO Center= 2.2D-01, -6.0D-03, -1.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.148248 1 Pr dxz 52 0.908015 1 Pr dxz
31 0.866909 1 Pr pz 28 -0.817251 1 Pr pz
64 0.452900 1 Pr fxxz 133 -0.425859 2 N pz
84 0.404236 1 Pr fxxz 99 0.378157 1 Pr fyyz
101 0.378621 1 Pr fzzz 129 -0.354464 2 N pz
Vector 35 Occ=0.000000D+00 E= 8.942303D-02
MO Center= 7.4D-01, 4.8D-04, 2.3D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.247376 1 Pr s 130 -3.807213 2 N s
131 2.105220 2 N px 26 1.970813 1 Pr px
29 1.523471 1 Pr px 126 -1.059312 2 N s
56 1.050276 1 Pr dxx 10 -1.007975 1 Pr s
97 -0.581690 1 Pr fxzz 95 -0.571132 1 Pr fxyy
Vector 36 Occ=0.000000D+00 E= 1.512263D-01
MO Center= 1.9D+00, 5.7D-04, 1.1D-05, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.774380 2 N py 27 -0.853765 1 Pr py
30 -0.719173 1 Pr py 128 -0.512619 2 N py
93 0.453337 1 Pr fxxy 100 0.379064 1 Pr fyzz
98 0.374130 1 Pr fyyy 51 -0.344975 1 Pr dxy
57 -0.274358 1 Pr dxy 83 0.219591 1 Pr fxxy
Vector 37 Occ=0.000000D+00 E= 1.513659D-01
MO Center= 1.9D+00, 3.7D-05, -8.6D-05, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.776922 2 N pz 28 -0.841093 1 Pr pz
31 -0.724037 1 Pr pz 129 -0.511622 2 N pz
94 0.447281 1 Pr fxxz 101 0.370563 1 Pr fzzz
99 0.368597 1 Pr fyyz 52 -0.346109 1 Pr dxz
58 -0.281392 1 Pr dxz 84 0.216341 1 Pr fxxz
Vector 38 Occ=0.000000D+00 E= 1.648533D-01
MO Center= 8.9D-01, -1.9D-04, 5.4D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 7.475853 1 Pr s 130 -5.655868 2 N s
29 2.252412 1 Pr px 126 1.732210 2 N s
59 -1.574864 1 Pr dyy 61 -1.574165 1 Pr dzz
127 0.790715 2 N px 56 -0.487218 1 Pr dxx
53 -0.411107 1 Pr dyy 55 -0.411349 1 Pr dzz
Vector 39 Occ=0.000000D+00 E= 1.894837D-01
MO Center= 1.3D+00, -1.4D-03, -3.7D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.529604 1 Pr s 130 3.975399 2 N s
59 -3.588431 1 Pr dyy 61 -3.588685 1 Pr dzz
126 -3.004304 2 N s 56 -2.576718 1 Pr dxx
131 -2.287674 2 N px 10 -1.952350 1 Pr s
26 -1.107540 1 Pr px 53 -0.932054 1 Pr dyy
Vector 40 Occ=0.000000D+00 E= 1.963280D-01
MO Center= -7.8D-02, 1.5D-03, 1.2D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.234254 1 Pr py 93 -2.731270 1 Pr fxxy
98 -2.617418 1 Pr fyyy 100 -2.614188 1 Pr fyzz
30 -1.228126 1 Pr py 88 -1.158801 1 Pr fyyy
90 -1.155393 1 Pr fyzz 83 -1.088286 1 Pr fxxy
18 -0.742246 1 Pr py 28 0.622499 1 Pr pz
Vector 41 Occ=0.000000D+00 E= 1.968213D-01
MO Center= -7.4D-02, -6.1D-04, 2.2D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 6.242032 1 Pr pz 94 -2.736531 1 Pr fxxz
99 -2.620744 1 Pr fyyz 101 -2.620608 1 Pr fzzz
31 -1.224724 1 Pr pz 89 -1.160675 1 Pr fyyz
91 -1.159256 1 Pr fzzz 84 -1.090652 1 Pr fxxz
19 -0.742802 1 Pr pz 27 -0.622967 1 Pr py
Vector 42 Occ=0.000000D+00 E= 2.206427D-01
MO Center= -5.3D-01, -1.2D-05, -1.0D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 17.728940 1 Pr s 56 -4.396360 1 Pr dxx
26 4.331678 1 Pr px 130 -3.956700 2 N s
59 -3.757463 1 Pr dyy 61 -3.757120 1 Pr dzz
10 -3.084900 1 Pr s 131 2.176811 2 N px
126 1.720483 2 N s 95 -1.693232 1 Pr fxyy
Vector 43 Occ=0.000000D+00 E= 3.299238D-01
MO Center= -1.7D-01, 1.5D-04, 2.5D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.953239 1 Pr dyy 61 -0.953945 1 Pr dzz
112 -0.508066 1 Pr gyyyy 116 0.507254 1 Pr gzzzz
105 -0.501883 1 Pr gxxyy 107 0.499041 1 Pr gxxzz
47 -0.320497 1 Pr dyy 49 0.320741 1 Pr dzz
35 0.154373 1 Pr dyy 37 -0.154288 1 Pr dzz
Vector 44 Occ=0.000000D+00 E= 3.299859D-01
MO Center= -1.7D-01, 2.2D-04, -3.5D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.907019 1 Pr dyz 113 -1.015683 1 Pr gyyyz
115 -1.016906 1 Pr gyzzz 106 -0.996766 1 Pr gxxyz
48 -0.641276 1 Pr dyz 36 0.308641 1 Pr dyz
42 0.272676 1 Pr dyz 54 -0.267064 1 Pr dyz
96 -0.057637 1 Pr fxyz 61 0.025588 1 Pr dzz
Vector 45 Occ=0.000000D+00 E= 3.880560D-01
MO Center= -6.0D-02, 5.6D-04, 7.4D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.777821 1 Pr dxy 132 -1.043693 2 N py
108 -1.034841 1 Pr gxyyy 110 -1.027963 1 Pr gxyzz
103 -0.860148 1 Pr gxxxy 27 0.826849 1 Pr py
45 -0.610782 1 Pr dxy 30 0.501119 1 Pr py
51 -0.295689 1 Pr dxy 33 0.288813 1 Pr dxy
Vector 46 Occ=0.000000D+00 E= 3.892893D-01
MO Center= -6.1D-02, -2.4D-04, 3.5D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.774056 1 Pr dxz 109 -1.037235 1 Pr gxyyz
111 -1.036000 1 Pr gxzzz 133 -1.040684 2 N pz
104 -0.866897 1 Pr gxxxz 28 0.818459 1 Pr pz
46 -0.611734 1 Pr dxz 31 0.500458 1 Pr pz
52 -0.293939 1 Pr dxz 34 0.288990 1 Pr dxz
Vector 47 Occ=0.000000D+00 E= 3.982549D-01
MO Center= -1.6D-01, 3.3D-04, 3.1D-04, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 10.778082 1 Pr px 130 -8.784708 2 N s
56 4.705368 1 Pr dxx 126 -4.142436 2 N s
9 4.007441 1 Pr s 95 -3.211366 1 Pr fxyy
97 -3.219199 1 Pr fxzz 131 3.098928 2 N px
92 -2.373783 1 Pr fxxx 29 1.859252 1 Pr px
Vector 48 Occ=0.000000D+00 E= 4.345529D-01
MO Center= 7.2D-01, -8.7D-04, -2.4D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.752917 1 Pr px 130 -5.243257 2 N s
92 -4.141696 1 Pr fxxx 97 -3.288601 1 Pr fxzz
95 -3.255850 1 Pr fxyy 56 2.945219 1 Pr dxx
9 -2.651313 1 Pr s 59 2.435980 1 Pr dyy
61 2.436393 1 Pr dzz 131 2.431306 2 N px
Vector 49 Occ=0.000000D+00 E= 5.836186D-01
MO Center= -6.4D-02, -7.5D-04, 6.8D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.763766 1 Pr fxyy 97 -1.680538 1 Pr fxzz
99 -1.028387 1 Pr fyyz 67 0.415143 1 Pr fxzz
65 -0.408266 1 Pr fxyy 101 0.372000 1 Pr fzzz
87 0.272934 1 Pr fxzz 85 -0.247427 1 Pr fxyy
69 0.231200 1 Pr fyyz 77 0.169399 1 Pr fxzz
Vector 50 Occ=0.000000D+00 E= 5.848061D-01
MO Center= -7.3D-02, 1.3D-04, -8.1D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.285847 1 Pr fxyz 100 1.272574 1 Pr fyzz
66 -0.791922 1 Pr fxyz 86 -0.503761 1 Pr fxyz
98 -0.385971 1 Pr fyyy 76 -0.320757 1 Pr fxyz
70 -0.276272 1 Pr fyzz 144 0.201786 2 N dyz
90 -0.168703 1 Pr fyzz 106 -0.118950 1 Pr gxxyz
Vector 51 Occ=0.000000D+00 E= 6.079393D-01
MO Center= -1.4D-01, 8.7D-04, 1.7D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.098511 1 Pr fyzz 96 -1.907502 1 Pr fxyz
98 -0.707572 1 Pr fyyy 70 -0.534113 1 Pr fyzz
66 0.525344 1 Pr fxyz 86 0.373203 1 Pr fxyz
90 -0.374459 1 Pr fyzz 76 0.238739 1 Pr fxyz
80 -0.230299 1 Pr fyzz 68 0.178699 1 Pr fyyy
Vector 52 Occ=0.000000D+00 E= 6.092544D-01
MO Center= -1.5D-01, -7.0D-04, -9.9D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.221433 1 Pr fyyz 95 0.841180 1 Pr fxyy
97 -0.762129 1 Pr fxzz 101 -0.724234 1 Pr fzzz
69 -0.565360 1 Pr fyyz 89 -0.392744 1 Pr fyyz
79 -0.243659 1 Pr fyyz 96 0.244504 1 Pr fxyz
67 0.224068 1 Pr fxzz 65 -0.219677 1 Pr fxyy
Vector 53 Occ=0.000000D+00 E= 6.774212D-01
MO Center= -2.7D-01, -7.5D-04, -1.2D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 11.645428 1 Pr s 56 -5.294166 1 Pr dxx
126 3.918454 2 N s 59 -3.761619 1 Pr dyy
61 -3.761217 1 Pr dzz 92 -2.821188 1 Pr fxxx
127 -2.602555 2 N px 8 -1.829213 1 Pr s
10 -1.683638 1 Pr s 53 -1.300818 1 Pr dyy
Vector 54 Occ=0.000000D+00 E= 7.046145D-01
MO Center= 1.7D+00, 2.0D-04, -6.0D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.169397 2 N s 130 -5.334114 2 N s
9 5.260779 1 Pr s 122 -3.459469 2 N s
140 -1.920115 2 N dxx 143 -1.753709 2 N dyy
145 -1.753381 2 N dzz 29 1.171510 1 Pr px
59 -1.102962 1 Pr dyy 61 -1.102956 1 Pr dzz
Vector 55 Occ=0.000000D+00 E= 7.179180D-01
MO Center= -7.2D-02, 3.4D-03, -2.1D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.225363 1 Pr fxxz 58 0.916587 1 Pr dxz
93 0.762180 1 Pr fxxy 64 -0.591505 1 Pr fxxz
129 -0.559294 2 N pz 25 -0.491033 1 Pr pz
89 0.372984 1 Pr fyyz 91 0.365875 1 Pr fzzz
104 -0.353458 1 Pr gxxxz 28 -0.290378 1 Pr pz
Vector 56 Occ=0.000000D+00 E= 7.182666D-01
MO Center= -7.3D-02, -2.2D-03, 6.1D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.231050 1 Pr fxxy 57 0.915536 1 Pr dxy
94 -0.762859 1 Pr fxxz 63 -0.591873 1 Pr fxxy
128 -0.558680 2 N py 24 -0.493692 1 Pr py
88 0.375218 1 Pr fyyy 90 0.356957 1 Pr fyzz
103 -0.351911 1 Pr gxxxy 27 -0.300035 1 Pr py
Vector 57 Occ=0.000000D+00 E= 7.553950D-01
MO Center= 1.1D-01, 3.1D-04, 5.7D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 9.665469 1 Pr py 98 -6.324401 1 Pr fyyy
100 -6.322573 1 Pr fyzz 93 -6.027838 1 Pr fxxy
24 3.382198 1 Pr py 83 -3.094566 1 Pr fxxy
88 -3.053933 1 Pr fyyy 90 -3.055618 1 Pr fyzz
21 2.471530 1 Pr py 18 -1.797716 1 Pr py
Vector 58 Occ=0.000000D+00 E= 7.561814D-01
MO Center= 1.1D-01, -1.1D-04, -1.0D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 9.656929 1 Pr pz 99 -6.319121 1 Pr fyyz
101 -6.320644 1 Pr fzzz 94 -6.028484 1 Pr fxxz
25 3.386692 1 Pr pz 84 -3.094539 1 Pr fxxz
89 -3.054303 1 Pr fyyz 91 -3.054624 1 Pr fzzz
22 2.470755 1 Pr pz 19 -1.798421 1 Pr pz
Vector 59 Occ=0.000000D+00 E= 8.143334D-01
MO Center= 1.2D+00, -2.8D-04, -5.1D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.196627 2 N s 127 -3.180783 2 N px
95 -2.361860 1 Pr fxyy 97 -2.367158 1 Pr fxzz
92 -2.258496 1 Pr fxxx 9 2.129111 1 Pr s
26 1.710609 1 Pr px 122 -1.666055 2 N s
102 -1.271975 1 Pr gxxxx 130 -1.255288 2 N s
Vector 60 Occ=0.000000D+00 E= 8.339194D-01
MO Center= 1.6D+00, -8.5D-06, -3.9D-04, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.088068 1 Pr py 98 -1.931767 1 Pr fyyy
100 -1.929685 1 Pr fyzz 128 -1.913963 2 N py
93 -1.087755 1 Pr fxxy 132 0.898538 2 N py
124 0.833618 2 N py 83 -0.817999 1 Pr fxxy
88 -0.771613 1 Pr fyyy 90 -0.773133 1 Pr fyzz
Vector 61 Occ=0.000000D+00 E= 8.340581D-01
MO Center= 1.6D+00, 6.0D-05, 7.5D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 3.116205 1 Pr pz 99 -1.950439 1 Pr fyyz
101 -1.949906 1 Pr fzzz 129 -1.912578 2 N pz
94 -1.107113 1 Pr fxxz 133 0.897479 2 N pz
125 0.833036 2 N pz 84 -0.827664 1 Pr fxxz
89 -0.781094 1 Pr fyyz 91 -0.781739 1 Pr fzzz
Vector 62 Occ=0.000000D+00 E= 9.695793D-01
MO Center= 1.0D-01, -1.1D-04, -1.5D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 21.612019 1 Pr px 95 -10.458452 1 Pr fxyy
97 -10.467948 1 Pr fxzz 130 -8.392952 2 N s
92 -7.303513 1 Pr fxxx 126 -6.974031 2 N s
56 5.388631 1 Pr dxx 82 -3.106488 1 Pr fxxx
85 -3.021128 1 Pr fxyy 87 -3.012949 1 Pr fxzz
Vector 63 Occ=0.000000D+00 E= 1.017402D+00
MO Center= -1.9D-01, 1.8D-06, 6.6D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -5.060212 1 Pr fxxx 26 4.727160 1 Pr px
126 2.765040 2 N s 23 2.546186 1 Pr px
95 -2.521029 1 Pr fxyy 97 -2.517648 1 Pr fxzz
85 -2.116874 1 Pr fxyy 87 -2.122608 1 Pr fxzz
82 -1.746903 1 Pr fxxx 20 1.237607 1 Pr px
Vector 64 Occ=0.000000D+00 E= 1.096415D+00
MO Center= 1.1D+00, -2.4D-04, 1.9D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -1.281714 1 Pr gxxzz 105 1.272907 1 Pr gxxyy
143 0.759891 2 N dyy 145 -0.761806 2 N dzz
97 0.730238 1 Pr fxzz 95 -0.703014 1 Pr fxyy
106 0.201673 1 Pr gxxyz 53 -0.187916 1 Pr dyy
55 0.188322 1 Pr dzz 59 -0.125904 1 Pr dyy
Vector 65 Occ=0.000000D+00 E= 1.096637D+00
MO Center= 1.1D+00, 1.9D-04, -1.8D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.554532 1 Pr gxxyz 144 1.521898 2 N dyz
96 -1.438829 1 Pr fxyz 54 -0.378073 1 Pr dyz
60 -0.252370 1 Pr dyz 66 0.222618 1 Pr fxyz
115 -0.118552 1 Pr gyzzz 113 -0.112119 1 Pr gyyyz
105 -0.101063 1 Pr gxxyy 107 0.100699 1 Pr gxxzz
Vector 66 Occ=0.000000D+00 E= 1.332593D+00
MO Center= 7.5D-01, 5.3D-05, 8.7D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -2.064446 1 Pr gxxxy 93 2.026628 1 Pr fxxy
141 1.579916 2 N dxy 51 1.537285 1 Pr dxy
128 -0.799258 2 N py 57 0.694914 1 Pr dxy
24 -0.569643 1 Pr py 27 -0.413825 1 Pr py
88 0.405926 1 Pr fyyy 90 0.407691 1 Pr fyzz
Vector 67 Occ=0.000000D+00 E= 1.333142D+00
MO Center= 7.5D-01, -3.9D-05, -8.9D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -2.049571 1 Pr gxxxz 94 2.026858 1 Pr fxxz
142 1.580336 2 N dxz 52 1.519945 1 Pr dxz
129 -0.800005 2 N pz 58 0.690692 1 Pr dxz
25 -0.568186 1 Pr pz 28 -0.413352 1 Pr pz
89 0.405432 1 Pr fyyz 91 0.405927 1 Pr fzzz
Vector 68 Occ=0.000000D+00 E= 1.441026D+00
MO Center= -1.6D-01, 2.9D-04, 2.2D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.952609 1 Pr gyyyz 115 -2.947713 1 Pr gyzzz
114 -0.293270 1 Pr gyyzz 112 0.055542 1 Pr gyyyy
116 0.055515 1 Pr gzzzz 93 0.053554 1 Pr fxxy
109 0.049429 1 Pr gxyyz 110 -0.046206 1 Pr gxyzz
141 0.043260 2 N dxy 8 0.034883 1 Pr s
Vector 69 Occ=0.000000D+00 E= 1.441062D+00
MO Center= -1.6D-01, 1.9D-04, -3.0D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.265621 1 Pr gyyzz 116 -0.826349 1 Pr gzzzz
112 -0.807185 1 Pr gyyyy 8 -0.509801 1 Pr s
55 0.263738 1 Pr dzz 50 0.260260 1 Pr dxx
53 0.242296 1 Pr dyy 115 -0.206443 1 Pr gyzzz
7 -0.198744 1 Pr s 113 0.198357 1 Pr gyyyz
Vector 70 Occ=0.000000D+00 E= 1.447621D+00
MO Center= -1.5D-01, 2.6D-04, 1.5D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 6.262659 1 Pr gxyzz 108 -2.069828 1 Pr gxyyy
109 0.528160 1 Pr gxyyz 54 0.190391 1 Pr dyz
115 -0.184211 1 Pr gyzzz 111 -0.174734 1 Pr gxzzz
113 -0.147174 1 Pr gyyyz 106 -0.075114 1 Pr gxxyz
100 0.047940 1 Pr fyzz 48 -0.032079 1 Pr dyz
Vector 71 Occ=0.000000D+00 E= 1.448285D+00
MO Center= -1.5D-01, -7.4D-04, -2.0D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.253872 1 Pr gxyyz 111 -2.078428 1 Pr gxzzz
110 -0.530116 1 Pr gxyzz 108 0.172119 1 Pr gxyyy
53 -0.101787 1 Pr dyy 55 0.092618 1 Pr dzz
112 0.088415 1 Pr gyyyy 116 -0.082033 1 Pr gzzzz
115 0.054335 1 Pr gyzzz 99 0.048838 1 Pr fyyz
Vector 72 Occ=0.000000D+00 E= 1.545710D+00
MO Center= -1.4D-01, -2.1D-04, 1.2D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.394395 1 Pr dyy 55 -4.350792 1 Pr dzz
112 -3.584311 1 Pr gyyyy 116 3.541107 1 Pr gzzzz
107 2.085799 1 Pr gxxzz 105 -2.004087 1 Pr gxxyy
47 -0.668869 1 Pr dyy 49 0.665624 1 Pr dzz
54 0.617350 1 Pr dyz 113 -0.503617 1 Pr gyyyz
Vector 73 Occ=0.000000D+00 E= 1.546145D+00
MO Center= -1.4D-01, 3.5D-04, -1.4D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.769060 1 Pr dyz 113 -7.138794 1 Pr gyyyz
115 -7.134352 1 Pr gyzzz 106 -4.147692 1 Pr gxxyz
48 -1.338056 1 Pr dyz 60 0.960299 1 Pr dyz
36 -0.608580 1 Pr dyz 108 0.356594 1 Pr gxyyy
51 -0.325314 1 Pr dxy 55 0.311690 1 Pr dzz
Vector 74 Occ=0.000000D+00 E= 1.572245D+00
MO Center= -1.3D-01, 5.5D-04, 2.1D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.053760 1 Pr dxy 108 -7.478338 1 Pr gxyyy
110 -7.474285 1 Pr gxyzz 103 -4.454270 1 Pr gxxxy
57 1.442908 1 Pr dxy 45 -1.208136 1 Pr dxy
52 0.807010 1 Pr dxz 109 -0.749187 1 Pr gxyyz
111 -0.749343 1 Pr gxzzz 33 -0.569467 1 Pr dxy
Vector 75 Occ=0.000000D+00 E= 1.573869D+00
MO Center= -1.3D-01, -5.0D-04, -2.1D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.059434 1 Pr dxz 109 -7.470306 1 Pr gxyyz
111 -7.483158 1 Pr gxzzz 104 -4.449196 1 Pr gxxxz
58 1.444200 1 Pr dxz 46 -1.209839 1 Pr dxz
51 -0.807532 1 Pr dxy 108 0.749020 1 Pr gxyyy
110 0.750594 1 Pr gxyzz 34 -0.568996 1 Pr dxz
Vector 76 Occ=0.000000D+00 E= 1.579863D+00
MO Center= 1.6D-01, -7.5D-05, -6.8D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.293952 1 Pr dxx 114 3.199271 1 Pr gyyzz
105 -2.937542 1 Pr gxxyy 107 -2.814564 1 Pr gxxzz
55 -1.781172 1 Pr dzz 116 1.658625 1 Pr gzzzz
53 -1.639570 1 Pr dyy 130 -1.636311 2 N s
92 1.606013 1 Pr fxxx 112 1.553248 1 Pr gyyyy
Vector 77 Occ=0.000000D+00 E= 1.606954D+00
MO Center= 2.8D-01, -2.2D-04, 3.3D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -4.460714 1 Pr gxxzz 105 4.423424 1 Pr gxxyy
53 -1.867573 1 Pr dyy 55 1.846946 1 Pr dzz
112 0.940161 1 Pr gyyyy 116 -0.918298 1 Pr gzzzz
145 0.517604 2 N dzz 143 -0.508318 2 N dyy
106 0.474996 1 Pr gxxyz 97 -0.379712 1 Pr fxzz
Vector 78 Occ=0.000000D+00 E= 1.607190D+00
MO Center= 2.8D-01, 2.7D-04, -3.1D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 8.857555 1 Pr gxxyz 54 -3.654588 1 Pr dyz
115 1.822103 1 Pr gyzzz 113 1.798730 1 Pr gyyyz
144 -1.027914 2 N dyz 96 0.752669 1 Pr fxyz
48 0.566525 1 Pr dyz 36 0.245965 1 Pr dyz
60 -0.243956 1 Pr dyz 105 -0.236756 1 Pr gxxyy
Vector 79 Occ=0.000000D+00 E= 1.756667D+00
MO Center= 7.8D-01, -4.7D-05, 1.3D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.264217 2 N s 127 -4.902249 2 N px
9 4.590801 1 Pr s 92 -3.547293 1 Pr fxxx
102 -3.291608 1 Pr gxxxx 56 -3.110364 1 Pr dxx
107 -3.070228 1 Pr gxxzz 105 -3.054230 1 Pr gxxyy
122 -2.234786 2 N s 53 -1.949588 1 Pr dyy
Vector 80 Occ=0.000000D+00 E= 1.929148D+00
MO Center= -1.8D-01, 5.6D-06, -3.8D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.323876 1 Pr py 27 9.098411 1 Pr py
93 -8.081373 1 Pr fxxy 83 -7.947126 1 Pr fxxy
88 -7.954379 1 Pr fyyy 90 -7.952438 1 Pr fyzz
98 -7.933979 1 Pr fyyy 100 -7.934950 1 Pr fyzz
18 -4.908234 1 Pr py 21 3.627085 1 Pr py
Vector 81 Occ=0.000000D+00 E= 1.930423D+00
MO Center= -1.8D-01, 7.3D-06, -1.7D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 14.328580 1 Pr pz 28 9.095249 1 Pr pz
94 -8.085849 1 Pr fxxz 84 -7.946050 1 Pr fxxz
89 -7.958762 1 Pr fyyz 91 -7.958347 1 Pr fzzz
99 -7.931864 1 Pr fyyz 101 -7.932021 1 Pr fzzz
19 -4.909453 1 Pr pz 22 3.629801 1 Pr pz
Vector 82 Occ=0.000000D+00 E= 2.052328D+00
MO Center= 7.8D-01, 1.4D-03, 2.2D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 8.008334 1 Pr gxxxy 51 -5.117613 1 Pr dxy
93 2.606468 1 Pr fxxy 141 2.489603 2 N dxy
108 2.278963 1 Pr gxyyy 110 2.273074 1 Pr gxyzz
128 -1.463037 2 N py 45 0.921745 1 Pr dxy
24 0.805134 1 Pr py 104 0.762608 1 Pr gxxxz
Vector 83 Occ=0.000000D+00 E= 2.053198D+00
MO Center= 7.8D-01, -5.1D-04, -8.5D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 8.019893 1 Pr gxxxz 52 -5.140433 1 Pr dxz
94 2.596725 1 Pr fxxz 142 2.487229 2 N dxz
109 2.297029 1 Pr gxyyz 111 2.294440 1 Pr gxzzz
129 -1.461599 2 N pz 46 0.925826 1 Pr dxz
25 0.814759 1 Pr pz 103 -0.763602 1 Pr gxxxy
Vector 84 Occ=0.000000D+00 E= 2.064822D+00
MO Center= 1.1D+00, -6.2D-04, -6.1D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.983217 2 N s 92 4.134252 1 Pr fxxx
102 3.590783 1 Pr gxxxx 26 -2.876626 1 Pr px
140 -2.758929 2 N dxx 143 -2.713923 2 N dyy
145 -2.714877 2 N dzz 23 -2.628860 1 Pr px
122 -2.641078 2 N s 50 -2.624208 1 Pr dxx
Vector 85 Occ=0.000000D+00 E= 2.121754D+00
MO Center= 2.7D-01, -2.3D-05, -5.5D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 17.770339 1 Pr px 23 14.280081 1 Pr px
95 -11.821642 1 Pr fxyy 97 -11.799382 1 Pr fxzz
92 -9.783560 1 Pr fxxx 82 -8.648543 1 Pr fxxx
87 -7.884272 1 Pr fxzz 85 -7.843986 1 Pr fxyy
130 -5.953792 2 N s 17 -5.011577 1 Pr px
Vector 86 Occ=0.000000D+00 E= 2.197420D+00
MO Center= -1.6D-01, 4.8D-03, 3.6D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.856589 1 Pr fxyz 90 2.550876 1 Pr fyzz
96 -1.517797 1 Pr fxyz 100 -1.287570 1 Pr fyzz
66 -0.931842 1 Pr fxyz 70 -0.847962 1 Pr fyzz
88 -0.766546 1 Pr fyyy 76 -0.762525 1 Pr fxyz
80 -0.706433 1 Pr fyzz 85 -0.432508 1 Pr fxyy
Vector 87 Occ=0.000000D+00 E= 2.199400D+00
MO Center= -1.6D-01, -5.3D-03, -4.8D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.219407 1 Pr fyyz 85 -1.681568 1 Pr fxyy
87 1.639512 1 Pr fxzz 99 -1.069779 1 Pr fyyz
97 -0.898817 1 Pr fxzz 95 0.864196 1 Pr fxyy
86 -0.822291 1 Pr fxyz 91 -0.801890 1 Pr fzzz
69 -0.741282 1 Pr fyyz 79 -0.620199 1 Pr fyyz
Vector 88 Occ=0.000000D+00 E= 2.211424D+00
MO Center= 6.1D-01, -2.4D-04, -6.9D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.336420 2 N s 26 -5.768792 1 Pr px
23 -5.367861 1 Pr px 102 -4.233354 1 Pr gxxxx
97 3.928424 1 Pr fxzz 95 3.886839 1 Pr fxyy
9 3.174377 1 Pr s 114 3.049260 1 Pr gyyzz
82 2.833346 1 Pr fxxx 85 2.818725 1 Pr fxyy
Vector 89 Occ=0.000000D+00 E= 2.240401D+00
MO Center= -1.6D-01, -1.0D-04, 1.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.166244 1 Pr fyyz 85 1.912747 1 Pr fxyy
87 -1.817069 1 Pr fxzz 99 -1.087182 1 Pr fyyz
95 -0.984727 1 Pr fxyy 97 0.964494 1 Pr fxzz
69 -0.732411 1 Pr fyyz 79 -0.635142 1 Pr fyyz
91 -0.627306 1 Pr fzzz 65 -0.622325 1 Pr fxyy
Vector 90 Occ=0.000000D+00 E= 2.241882D+00
MO Center= -1.7D-01, 5.6D-04, -1.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.094107 1 Pr fxyz 96 -2.138469 1 Pr fxyz
90 -1.751988 1 Pr fyzz 66 -1.360697 1 Pr fxyz
76 -1.162482 1 Pr fxyz 100 0.818396 1 Pr fyzz
88 0.680487 1 Pr fyyy 70 0.594655 1 Pr fyzz
80 0.518373 1 Pr fyzz 106 -0.398667 1 Pr gxxyz
Vector 91 Occ=0.000000D+00 E= 2.292860D+00
MO Center= -2.2D-01, 8.0D-04, -4.6D-03, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.397661 1 Pr fxxz 94 -2.343467 1 Pr fxxz
104 -1.510623 1 Pr gxxxz 64 -1.039586 1 Pr fxxz
74 -0.879157 1 Pr fxxz 101 0.771035 1 Pr fzzz
91 -0.745872 1 Pr fzzz 99 0.738574 1 Pr fyyz
52 0.678981 1 Pr dxz 89 -0.678399 1 Pr fyyz
Vector 92 Occ=0.000000D+00 E= 2.294146D+00
MO Center= -2.2D-01, -3.3D-04, 5.8D-03, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.376326 1 Pr fxxy 93 -2.347516 1 Pr fxxy
103 -1.492080 1 Pr gxxxy 63 -1.038157 1 Pr fxxy
73 -0.882674 1 Pr fxxy 88 -0.758174 1 Pr fyyy
98 0.754306 1 Pr fyyy 100 0.727753 1 Pr fyzz
90 -0.702573 1 Pr fyzz 51 0.664884 1 Pr dxy
Vector 93 Occ=0.000000D+00 E= 2.470275D+00
MO Center= 4.4D-01, -1.0D-04, -4.5D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.277691 1 Pr px 87 -2.824265 1 Pr fxzz
85 -2.744557 1 Pr fxyy 140 -1.595370 2 N dxx
127 1.457805 2 N px 97 0.882460 1 Pr fxzz
126 0.850560 2 N s 95 0.843480 1 Pr fxyy
50 0.689933 1 Pr dxx 92 -0.683330 1 Pr fxxx
Vector 94 Occ=0.000000D+00 E= 2.844804D+00
MO Center= -1.3D-01, -2.5D-05, -1.2D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.800504 1 Pr s 102 -5.655005 1 Pr gxxxx
126 5.489289 2 N s 105 -5.403584 1 Pr gxxyy
107 -5.395170 1 Pr gxxzz 26 -4.835686 1 Pr px
114 -3.861911 1 Pr gyyzz 50 3.385450 1 Pr dxx
44 -3.321094 1 Pr dxx 47 -2.857584 1 Pr dyy
Vector 95 Occ=0.000000D+00 E= 3.904827D+00
MO Center= 1.6D+00, -2.0D-05, -2.0D-05, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 -1.601811 2 N py 103 1.531058 1 Pr gxxxy
120 1.276409 2 N py 51 -0.994760 1 Pr dxy
128 0.740945 2 N py 21 0.594890 1 Pr py
24 0.557004 1 Pr py 88 -0.461796 1 Pr fyyy
90 -0.460823 1 Pr fyzz 83 -0.427585 1 Pr fxxy
Vector 96 Occ=0.000000D+00 E= 3.904863D+00
MO Center= 1.6D+00, 4.1D-06, 2.7D-05, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -1.601851 2 N pz 104 1.531186 1 Pr gxxxz
121 1.276410 2 N pz 52 -0.994591 1 Pr dxz
129 0.740904 2 N pz 22 0.587870 1 Pr pz
25 0.548362 1 Pr pz 89 -0.454925 1 Pr fyyz
91 -0.454684 1 Pr fzzz 84 -0.421009 1 Pr fxxz
Vector 97 Occ=0.000000D+00 E= 4.144697D+00
MO Center= -1.6D-01, -6.6D-05, -6.1D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 20.429739 1 Pr py 21 18.058869 1 Pr py
83 -16.336146 1 Pr fxxy 88 -16.311208 1 Pr fyyy
90 -16.310400 1 Pr fyzz 18 -10.656261 1 Pr py
98 -6.839793 1 Pr fyyy 100 -6.840014 1 Pr fyzz
27 6.710522 1 Pr py 93 -6.707071 1 Pr fxxy
Vector 98 Occ=0.000000D+00 E= 4.146610D+00
MO Center= -1.6D-01, -7.5D-05, -6.7D-06, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 20.429138 1 Pr pz 22 18.069671 1 Pr pz
84 -16.336230 1 Pr fxxz 89 -16.314895 1 Pr fyyz
91 -16.314420 1 Pr fzzz 19 -10.661870 1 Pr pz
99 -6.837936 1 Pr fyyz 101 -6.838055 1 Pr fzzz
28 6.708417 1 Pr pz 94 -6.706505 1 Pr fxxz
Vector 99 Occ=0.000000D+00 E= 4.233278D+00
MO Center= 2.7D-01, -1.1D-04, -8.8D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 21.691565 1 Pr px 20 17.538448 1 Pr px
82 -17.069057 1 Pr fxxx 85 -17.029422 1 Pr fxyy
87 -17.027748 1 Pr fxzz 26 12.538550 1 Pr px
17 -11.074053 1 Pr px 95 -9.948832 1 Pr fxyy
97 -9.949328 1 Pr fxzz 92 -7.916783 1 Pr fxxx
Vector 100 Occ=0.000000D+00 E= 4.373993D+00
MO Center= -1.6D-01, 1.2D-04, 3.0D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 10.418092 1 Pr dyy 55 -10.379901 1 Pr dzz
107 6.392416 1 Pr gxxzz 105 -6.358196 1 Pr gxxyy
112 -6.365437 1 Pr gyyyy 116 6.344377 1 Pr gzzzz
47 -4.206273 1 Pr dyy 49 4.197048 1 Pr dzz
41 0.890931 1 Pr dyy 43 -0.886916 1 Pr dzz
Vector 101 Occ=0.000000D+00 E= 4.374160D+00
MO Center= -1.6D-01, 1.1D-04, -3.6D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 20.796773 1 Pr dyz 106 -12.750015 1 Pr gxxyz
113 -12.709160 1 Pr gyyyz 115 -12.708838 1 Pr gyzzz
48 -8.403019 1 Pr dyz 42 1.777926 1 Pr dyz
36 0.710622 1 Pr dyz 60 0.409352 1 Pr dyz
51 -0.358025 1 Pr dxy 103 0.226849 1 Pr gxxxy
Vector 102 Occ=0.000000D+00 E= 4.421091D+00
MO Center= -1.1D-01, 5.4D-04, 3.6D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.287152 1 Pr dxy 103 -13.473342 1 Pr gxxxy
108 -12.998064 1 Pr gxyyy 110 -12.998230 1 Pr gxyzz
45 -8.481030 1 Pr dxy 52 1.797655 1 Pr dxz
39 1.774998 1 Pr dxy 104 -1.137772 1 Pr gxxxz
109 -1.097654 1 Pr gxyyz 111 -1.097672 1 Pr gxzzz
Vector 103 Occ=0.000000D+00 E= 4.424643D+00
MO Center= -1.1D-01, -1.2D-04, 2.5D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 21.286558 1 Pr dxz 104 -13.470952 1 Pr gxxxz
109 -12.996933 1 Pr gxyyz 111 -12.996837 1 Pr gxzzz
46 -8.484235 1 Pr dxz 51 -1.796601 1 Pr dxy
40 1.778223 1 Pr dxz 103 1.136982 1 Pr gxxxy
108 1.096942 1 Pr gxyyy 110 1.096934 1 Pr gxyzz
Vector 104 Occ=0.000000D+00 E= 4.446123D+00
MO Center= -2.5D-01, -3.5D-04, -3.3D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 11.488033 1 Pr dxx 23 10.124520 1 Pr px
85 -7.898668 1 Pr fxyy 87 -7.895476 1 Pr fxzz
102 -7.838200 1 Pr gxxxx 82 -7.686375 1 Pr fxxx
20 7.449645 1 Pr px 114 6.621692 1 Pr gyyzz
26 5.788122 1 Pr px 55 -5.610887 1 Pr dzz
Vector 105 Occ=0.000000D+00 E= 4.747219D+00
MO Center= 1.3D+00, 1.0D-05, -4.1D-05, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.328033 1 Pr px 123 2.540409 2 N px
102 2.424971 1 Pr gxxxx 140 -1.984936 2 N dxx
126 -1.851122 2 N s 26 1.765365 1 Pr px
127 1.612497 2 N px 95 -1.583906 1 Pr fxyy
97 -1.581799 1 Pr fxzz 92 1.422166 1 Pr fxxx
Vector 106 Occ=0.000000D+00 E= 4.842340D+00
MO Center= 1.7D+00, -1.0D-05, 9.0D-06, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.980238 2 N dyy 139 -0.980100 2 N dzz
143 -0.511836 2 N dyy 145 0.511889 2 N dzz
105 0.292500 1 Pr gxxyy 107 -0.293047 1 Pr gxxzz
95 0.238529 1 Pr fxyy 97 -0.238387 1 Pr fxzz
138 0.155022 2 N dyz 144 -0.080955 2 N dyz
Vector 107 Occ=0.000000D+00 E= 4.842344D+00
MO Center= 1.7D+00, -8.4D-06, -8.6D-06, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.960341 2 N dyz 144 -1.023741 2 N dyz
106 0.585651 1 Pr gxxyz 96 0.477123 1 Pr fxyz
86 -0.124815 1 Pr fxyz 60 0.093871 1 Pr dyz
113 -0.082742 1 Pr gyyyz 115 -0.082716 1 Pr gyzzz
137 -0.077508 2 N dyy 139 0.077514 2 N dzz
Vector 108 Occ=0.000000D+00 E= 5.006142D+00
MO Center= 1.7D+00, 3.9D-06, 1.2D-05, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.743634 1 Pr dxy 103 -2.630368 1 Pr gxxxy
135 2.006372 2 N dxy 108 -1.718015 1 Pr gxyyy
110 -1.718057 1 Pr gxyzz 93 -1.684724 1 Pr fxxy
141 -1.664604 2 N dxy 24 1.490584 1 Pr py
21 1.180210 1 Pr py 83 -1.174751 1 Pr fxxy
Vector 109 Occ=0.000000D+00 E= 5.006195D+00
MO Center= 1.7D+00, 3.9D-06, -1.1D-05, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.758936 1 Pr dxz 104 -2.639924 1 Pr gxxxz
136 2.006211 2 N dxz 109 -1.727292 1 Pr gxyyz
111 -1.727317 1 Pr gxzzz 94 -1.685981 1 Pr fxxz
142 -1.664682 2 N dxz 25 1.493833 1 Pr pz
22 1.184026 1 Pr pz 84 -1.177595 1 Pr fxxz
Vector 110 Occ=0.000000D+00 E= 5.279076D+00
MO Center= 1.4D+00, -3.6D-06, -6.1D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.124728 2 N s 50 3.977621 1 Pr dxx
102 -3.351455 1 Pr gxxxx 114 2.855302 1 Pr gyyzz
53 -2.576786 1 Pr dyy 55 -2.574205 1 Pr dzz
105 -2.289021 1 Pr gxxyy 107 -2.290446 1 Pr gxxzz
20 2.160981 1 Pr px 127 -1.923744 2 N px
Vector 111 Occ=0.000000D+00 E= 6.814382D+00
MO Center= -1.6D-01, 6.4D-04, 5.7D-04, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.122316 1 Pr fxyz 80 2.684535 1 Pr fyzz
86 -2.666183 1 Pr fxyz 66 -2.551122 1 Pr fxyz
90 -1.772090 1 Pr fyzz 70 -1.668565 1 Pr fyzz
96 0.867827 1 Pr fxyz 78 -0.687044 1 Pr fyyy
73 -0.660741 1 Pr fxxy 100 0.549610 1 Pr fyzz
Vector 112 Occ=0.000000D+00 E= 6.815954D+00
MO Center= -1.6D-01, -6.8D-04, -5.9D-04, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.333512 1 Pr fxyy 77 -2.291437 1 Pr fxzz
79 -2.081764 1 Pr fyyz 87 1.513417 1 Pr fxzz
85 -1.477564 1 Pr fxyy 65 -1.440589 1 Pr fxyy
67 1.422363 1 Pr fxzz 89 1.301117 1 Pr fyyz
69 1.290719 1 Pr fyyz 76 1.012265 1 Pr fxyz
Vector 113 Occ=0.000000D+00 E= 6.890783D+00
MO Center= -1.6D-01, -1.3D-04, 1.5D-03, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 2.792196 1 Pr fyyz 89 -1.821218 1 Pr fyyz
69 -1.750108 1 Pr fyyz 76 -1.573128 1 Pr fxyz
75 1.505274 1 Pr fxyy 74 -1.418301 1 Pr fxxz
77 -1.383688 1 Pr fxzz 80 1.133414 1 Pr fyzz
85 -1.015621 1 Pr fxyy 86 1.011997 1 Pr fxyz
Vector 114 Occ=0.000000D+00 E= 6.891544D+00
MO Center= -1.6D-01, 3.1D-04, -1.2D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.399482 1 Pr fxyz 86 -2.186784 1 Pr fxyz
66 -2.124680 1 Pr fxyz 80 -2.040527 1 Pr fyzz
79 1.501837 1 Pr fyyz 70 1.278334 1 Pr fyzz
90 1.262238 1 Pr fyzz 73 -1.143775 1 Pr fxxy
78 1.051186 1 Pr fyyy 89 -0.972188 1 Pr fyyz
Vector 115 Occ=0.000000D+00 E= 6.913700D+00
MO Center= -1.6D-01, -3.4D-05, -1.3D-03, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.514684 1 Pr fxxz 84 -2.261898 1 Pr fxxz
64 -2.163271 1 Pr fxxz 81 -1.138549 1 Pr fzzz
75 1.027438 1 Pr fxyy 77 -1.015282 1 Pr fxzz
94 0.867453 1 Pr fxxz 91 0.817733 1 Pr fzzz
71 0.716721 1 Pr fzzz 85 -0.654506 1 Pr fxyy
Vector 116 Occ=0.000000D+00 E= 6.917866D+00
MO Center= -1.6D-01, -1.8D-05, 1.4D-03, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.595895 1 Pr fxxy 83 -2.283125 1 Pr fxxy
63 -2.212606 1 Pr fxxy 76 2.076811 1 Pr fxyz
86 -1.333702 1 Pr fxyz 66 -1.303043 1 Pr fxyz
80 -1.283581 1 Pr fyzz 90 0.942363 1 Pr fyzz
93 0.893795 1 Pr fxxy 70 0.809710 1 Pr fyzz
Vector 117 Occ=0.000000D+00 E= 7.210469D+00
MO Center= -3.1D-02, -4.2D-05, -2.7D-04, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 3.410353 1 Pr fxzz 85 3.326363 1 Pr fxyy
23 -3.042409 1 Pr px 77 -2.283992 1 Pr fxzz
75 -2.151039 1 Pr fxyy 72 1.808968 1 Pr fxxx
67 1.447324 1 Pr fxzz 65 1.361584 1 Pr fxyy
20 -1.275896 1 Pr px 102 -1.202194 1 Pr gxxxx
Vector 118 Occ=0.000000D+00 E= 7.888118D+00
MO Center= -2.2D-01, -8.2D-05, -1.7D-05, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.527935 1 Pr s 105 -5.210773 1 Pr gxxyy
107 -5.201331 1 Pr gxxzz 44 -4.756355 1 Pr dxx
47 -4.370718 1 Pr dyy 49 -4.361713 1 Pr dzz
114 -4.150038 1 Pr gyyzz 102 -3.553740 1 Pr gxxxx
20 3.493475 1 Pr px 50 3.016594 1 Pr dxx
Vector 119 Occ=0.000000D+00 E= 8.394733D+00
MO Center= -1.6D-01, 1.0D-04, -2.8D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 40.460811 1 Pr py 18 -23.084599 1 Pr py
83 -20.908072 1 Pr fxxy 88 -20.882390 1 Pr fyyy
90 -20.880861 1 Pr fyzz 24 18.411127 1 Pr py
78 -5.160307 1 Pr fyyy 80 -5.162480 1 Pr fyzz
73 -5.131173 1 Pr fxxy 98 -4.982310 1 Pr fyyy
Vector 120 Occ=0.000000D+00 E= 8.397858D+00
MO Center= -1.6D-01, 1.1D-05, -4.6D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 40.457492 1 Pr pz 19 -23.078385 1 Pr pz
84 -20.902211 1 Pr fxxz 89 -20.880745 1 Pr fyyz
91 -20.879476 1 Pr fzzz 25 18.407407 1 Pr pz
74 -5.137842 1 Pr fxxz 79 -5.160147 1 Pr fyyz
81 -5.161854 1 Pr fzzz 99 -4.980577 1 Pr fyyz
Vector 121 Occ=0.000000D+00 E= 8.548893D+00
MO Center= -7.2D-02, -4.0D-05, 8.1D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 42.099782 1 Pr px 17 -24.660677 1 Pr px
82 -22.822413 1 Pr fxxx 85 -22.754669 1 Pr fxyy
87 -22.749485 1 Pr fxzz 23 20.721312 1 Pr px
26 8.977344 1 Pr px 95 -7.328236 1 Pr fxyy
97 -7.329932 1 Pr fxzz 92 -6.775869 1 Pr fxxx
Vector 122 Occ=0.000000D+00 E= 1.108794D+01
MO Center= -1.6D-01, 2.4D-05, 4.4D-05, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 8.571376 1 Pr dyy 55 -8.589374 1 Pr dzz
47 -5.076306 1 Pr dyy 49 5.091260 1 Pr dzz
105 -5.014212 1 Pr gxxyy 107 5.010426 1 Pr gxxzz
112 -4.999050 1 Pr gyyyy 116 5.010809 1 Pr gzzzz
41 3.850524 1 Pr dyy 43 -3.859699 1 Pr dzz
Vector 123 Occ=0.000000D+00 E= 1.108827D+01
MO Center= -1.6D-01, 1.2D-06, -6.8D-05, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 17.135541 1 Pr dyz 48 -10.152649 1 Pr dyz
106 -10.009912 1 Pr gxxyz 113 -9.995142 1 Pr gyyyz
115 -9.995172 1 Pr gyzzz 42 7.698988 1 Pr dyz
36 -3.412767 1 Pr dyz 51 -1.290034 1 Pr dxy
53 0.819610 1 Pr dyy 55 -0.820458 1 Pr dzz
Vector 124 Occ=0.000000D+00 E= 1.111071D+01
MO Center= -1.6D-01, 1.1D-05, 1.0D-04, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.691773 1 Pr dxy 103 -10.565080 1 Pr gxxxy
45 -10.349351 1 Pr dxy 108 -10.332900 1 Pr gxyyy
110 -10.332894 1 Pr gxyzz 39 7.757794 1 Pr dxy
33 -3.421146 1 Pr dxy 52 1.471140 1 Pr dxz
54 1.247536 1 Pr dyz 104 -0.878527 1 Pr gxxxz
Vector 125 Occ=0.000000D+00 E= 1.111779D+01
MO Center= -1.6D-01, -2.1D-05, -6.8D-05, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 17.710127 1 Pr dxz 104 -10.575893 1 Pr gxxxz
46 -10.360976 1 Pr dxz 109 -10.343545 1 Pr gxyyz
111 -10.343543 1 Pr gxzzz 40 7.768199 1 Pr dxz
34 -3.426706 1 Pr dxz 51 -1.459533 1 Pr dxy
103 0.871585 1 Pr gxxxy 45 0.853873 1 Pr dxy
Vector 126 Occ=0.000000D+00 E= 1.123602D+01
MO Center= -1.5D-01, 7.3D-06, 4.0D-06, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 11.155993 1 Pr dxx 102 -7.061984 1 Pr gxxxx
44 -6.583849 1 Pr dxx 114 6.060731 1 Pr gyyzz
53 -5.392510 1 Pr dyy 55 -5.370018 1 Pr dzz
38 4.614719 1 Pr dxx 105 -3.762698 1 Pr gxxyy
107 -3.775852 1 Pr gxxzz 112 3.037136 1 Pr gyyyy
Vector 127 Occ=0.000000D+00 E= 1.270001D+01
MO Center= 1.7D+00, 6.4D-08, -3.9D-08, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.230418 2 N s 126 5.396300 2 N s
137 -3.210826 2 N dyy 139 -3.210826 2 N dzz
134 -3.193572 2 N dxx 143 -2.333063 2 N dyy
145 -2.333063 2 N dzz 140 -2.233499 2 N dxx
118 -1.854568 2 N s 130 -1.153315 2 N s
Vector 128 Occ=0.000000D+00 E= 1.831583D+01
MO Center= -1.6D-01, 1.3D-06, -1.3D-07, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 23.681161 1 Pr py 73 -17.806247 1 Pr fxxy
78 -17.806645 1 Pr fyyy 80 -17.806696 1 Pr fyzz
21 15.868715 1 Pr py 83 -10.894612 1 Pr fxxy
88 -10.890650 1 Pr fyyy 90 -10.890651 1 Pr fyzz
24 10.026875 1 Pr py 15 9.798655 1 Pr py
Vector 129 Occ=0.000000D+00 E= 1.832052D+01
MO Center= -1.6D-01, 2.0D-07, 6.1D-07, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 23.681938 1 Pr pz 74 -17.803932 1 Pr fxxz
79 -17.805488 1 Pr fyyz 81 -17.805675 1 Pr fzzz
22 15.864558 1 Pr pz 84 -10.892928 1 Pr fxxz
89 -10.888310 1 Pr fyyz 91 -10.888230 1 Pr fzzz
25 10.024881 1 Pr pz 16 9.798432 1 Pr pz
Vector 130 Occ=0.000000D+00 E= 1.842086D+01
MO Center= -1.6D-01, -1.6D-07, 5.8D-07, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 22.803730 1 Pr px 72 -18.142456 1 Pr fxxx
75 -18.144078 1 Pr fxyy 77 -18.143014 1 Pr fxzz
20 17.479030 1 Pr px 82 -12.289952 1 Pr fxxx
85 -12.280598 1 Pr fxyy 87 -12.281214 1 Pr fxzz
23 11.544096 1 Pr px 14 9.908371 1 Pr px
Vector 131 Occ=0.000000D+00 E= 2.454048D+01
MO Center= -1.5D-01, 4.2D-07, -3.8D-08, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 31.736646 1 Pr s 4 -21.515751 1 Pr s
32 -12.178810 1 Pr dxx 35 -12.138596 1 Pr dyy
37 -12.138498 1 Pr dzz 3 10.645965 1 Pr s
8 6.026549 1 Pr s 7 4.263453 1 Pr s
2 -4.165503 1 Pr s 44 -4.111985 1 Pr dxx
Vector 132 Occ=0.000000D+00 E= 4.944558D+01
MO Center= 1.7D+00, 2.3D-09, 2.1D-09, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.901509 2 N s 122 5.411176 2 N s
118 -4.331315 2 N s 117 2.612780 2 N s
137 -2.472944 2 N dyy 139 -2.472944 2 N dzz
134 -2.448747 2 N dxx 143 -2.357124 2 N dyy
145 -2.357124 2 N dzz 140 -2.313070 2 N dxx
Vector 133 Occ=0.000000D+00 E= 6.235122D+01
MO Center= -1.6D-01, 2.2D-08, 1.7D-07, r^2= 9.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 22.884280 1 Pr pz 74 -10.475227 1 Pr fxxz
79 -10.475997 1 Pr fyyz 81 -10.475788 1 Pr fzzz
16 8.533136 1 Pr pz 25 3.234977 1 Pr pz
13 3.089985 1 Pr pz 84 -2.655325 1 Pr fxxz
89 -2.653398 1 Pr fyyz 91 -2.653505 1 Pr fzzz
Vector 134 Occ=0.000000D+00 E= 6.235485D+01
MO Center= -1.6D-01, 1.3D-06, -2.0D-07, r^2= 9.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 22.878444 1 Pr py 73 -10.472185 1 Pr fxxy
78 -10.473590 1 Pr fyyy 80 -10.473419 1 Pr fyzz
15 8.535347 1 Pr py 24 3.234877 1 Pr py
12 3.090014 1 Pr py 83 -2.655739 1 Pr fxxy
88 -2.653471 1 Pr fyyy 90 -2.653560 1 Pr fyzz
Vector 135 Occ=0.000000D+00 E= 6.241832D+01
MO Center= -1.6D-01, -6.2D-07, 3.0D-07, r^2= 9.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 22.645725 1 Pr px 72 -10.609107 1 Pr fxxx
75 -10.607788 1 Pr fxyy 77 -10.608240 1 Pr fxzz
14 8.593318 1 Pr px 23 3.763419 1 Pr px
82 -3.134994 1 Pr fxxx 85 -3.131886 1 Pr fxyy
87 -3.131651 1 Pr fxzz 11 3.098406 1 Pr px
Vector 136 Occ=0.000000D+00 E= 8.653888D+01
MO Center= -1.6D-01, -6.8D-07, 9.2D-08, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 35.155898 1 Pr s 4 -28.927388 1 Pr s
3 20.940418 1 Pr s 32 -11.458734 1 Pr dxx
35 -11.443489 1 Pr dyy 37 -11.443390 1 Pr dzz
2 -9.497889 1 Pr s 8 4.273583 1 Pr s
7 4.197532 1 Pr s 44 -2.636498 1 Pr dxx
Vector 137 Occ=0.000000D+00 E= 1.004254D+02
MO Center= -1.6D-01, 2.7D-07, -8.4D-07, r^2= 4.8D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 8.366855 1 Pr s 5 7.680941 1 Pr s
4 -7.073358 1 Pr s 2 -5.039001 1 Pr s
32 -2.251139 1 Pr dxx 35 -2.248834 1 Pr dyy
37 -2.248858 1 Pr dzz 1 1.179183 1 Pr s
6 -1.115716 1 Pr s 8 0.845409 1 Pr s
Vector 138 Occ=0.000000D+00 E= 1.573618D+02
MO Center= -1.6D-01, 1.5D-07, 1.6D-06, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 35.300410 1 Pr pz 16 -25.838364 1 Pr pz
64 -23.476443 1 Pr fxxz 69 -23.476449 1 Pr fyyz
71 -23.476455 1 Pr fzzz 74 -14.962886 1 Pr fxxz
79 -14.962910 1 Pr fyyz 81 -14.962904 1 Pr fzzz
17 -12.236579 1 Pr px 22 -9.307214 1 Pr pz
Vector 139 Occ=0.000000D+00 E= 1.574006D+02
MO Center= -1.6D-01, 2.1D-07, -2.4D-08, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 37.183816 1 Pr py 15 -27.214427 1 Pr py
63 -24.727366 1 Pr fxxy 68 -24.727296 1 Pr fyyy
70 -24.727350 1 Pr fyzz 73 -15.761197 1 Pr fxxy
78 -15.761286 1 Pr fyyy 80 -15.761243 1 Pr fyzz
21 -9.803313 1 Pr py 19 -4.323532 1 Pr pz
Vector 140 Occ=0.000000D+00 E= 1.574091D+02
MO Center= -1.6D-01, -4.0D-07, -1.3D-06, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 35.372977 1 Pr px 14 -25.889203 1 Pr px
62 -23.525802 1 Pr fxxx 65 -23.525788 1 Pr fxyy
67 -23.525753 1 Pr fxzz 72 -15.001524 1 Pr fxxx
75 -15.001620 1 Pr fxyy 77 -15.001648 1 Pr fxzz
19 11.920356 1 Pr pz 20 -9.309940 1 Pr px
Vector 141 Occ=0.000000D+00 E= 2.467099D+02
MO Center= -1.6D-01, -1.4D-07, 2.7D-07, r^2= 3.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 21.421464 1 Pr s 5 21.364243 1 Pr s
4 -19.248098 1 Pr s 2 -11.835278 1 Pr s
32 -6.464977 1 Pr dxx 35 -6.457194 1 Pr dyy
37 -6.457206 1 Pr dzz 6 -2.708066 1 Pr s
8 2.555816 1 Pr s 7 2.380102 1 Pr s
Vector 142 Occ=0.000000D+00 E= 4.775163D+02
MO Center= -1.6D-01, -1.9D-08, 6.7D-08, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 22.942127 1 Pr s 5 17.098740 1 Pr s
2 -16.736981 1 Pr s 4 -15.767974 1 Pr s
32 -4.905088 1 Pr dxx 35 -4.899133 1 Pr dyy
37 -4.899127 1 Pr dzz 6 -3.186872 1 Pr s
8 2.090531 1 Pr s 7 1.799680 1 Pr s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.428293D+01
MO Center= 1.7D+00, 4.2D-08, 2.2D-08, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.559196 2 N s 118 0.458622 2 N s
126 0.036965 2 N s
Vector 2 Occ=1.000000D+00 E=-1.153657D+01
MO Center= -1.6D-01, 9.4D-06, 2.4D-06, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.106053 1 Pr s 4 -1.001366 1 Pr s
3 0.573475 1 Pr s 2 -0.201177 1 Pr s
7 0.162807 1 Pr s 6 0.081425 1 Pr s
8 0.073865 1 Pr s 53 -0.053164 1 Pr dyy
55 -0.053407 1 Pr dzz 50 -0.049428 1 Pr dxx
Vector 3 Occ=1.000000D+00 E=-8.284416D+00
MO Center= -1.6D-01, -4.3D-06, 4.0D-05, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.703135 1 Pr px 11 0.312521 1 Pr px
17 -0.106231 1 Pr px
Vector 4 Occ=1.000000D+00 E=-8.251946D+00
MO Center= -1.6D-01, 7.5D-06, 4.4D-05, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.701410 1 Pr py 12 0.311425 1 Pr py
18 -0.100644 1 Pr py 16 0.063318 1 Pr pz
13 0.028118 1 Pr pz
Vector 5 Occ=1.000000D+00 E=-8.238113D+00
MO Center= -1.6D-01, -3.1D-06, -8.4D-05, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.701163 1 Pr pz 13 0.311301 1 Pr pz
19 -0.100514 1 Pr pz 15 -0.063271 1 Pr py
12 -0.028087 1 Pr py
Vector 6 Occ=1.000000D+00 E=-4.367582D+00
MO Center= -1.6D-01, -1.7D-05, 3.7D-05, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.579252 1 Pr dxx 35 -0.401445 1 Pr dyy
38 0.365198 1 Pr dxx 41 -0.252985 1 Pr dyy
37 -0.175863 1 Pr dzz 44 0.135196 1 Pr dxx
43 -0.111126 1 Pr dzz 47 -0.092754 1 Pr dyy
49 -0.040480 1 Pr dzz 34 -0.035821 1 Pr dxz
Vector 7 Occ=1.000000D+00 E=-4.335384D+00
MO Center= -1.6D-01, 3.5D-05, 1.0D-04, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.995618 1 Pr dxz 40 0.626185 1 Pr dxz
46 0.232965 1 Pr dxz 37 -0.145047 1 Pr dzz
35 0.093973 1 Pr dyy 43 -0.091253 1 Pr dzz
41 0.059047 1 Pr dyy 32 0.051275 1 Pr dxx
33 -0.036672 1 Pr dxy 49 -0.033921 1 Pr dzz
Vector 8 Occ=1.000000D+00 E=-4.330466D+00
MO Center= -1.6D-01, -2.5D-05, -2.0D-04, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.980391 1 Pr dxy 39 0.616329 1 Pr dxy
36 0.308869 1 Pr dyz 45 0.229756 1 Pr dxy
42 0.194178 1 Pr dyz 48 0.072417 1 Pr dyz
34 0.041158 1 Pr dxz 40 0.025867 1 Pr dxz
Vector 9 Occ=1.000000D+00 E=-4.315076D+00
MO Center= -1.6D-01, -4.6D-05, 1.1D-04, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.972665 1 Pr dyz 42 0.611130 1 Pr dyz
33 -0.306306 1 Pr dxy 48 0.229189 1 Pr dyz
39 -0.192446 1 Pr dxy 45 -0.072146 1 Pr dxy
35 -0.065588 1 Pr dyy 37 0.058650 1 Pr dzz
34 0.047389 1 Pr dxz 41 -0.041214 1 Pr dyy
Vector 10 Occ=1.000000D+00 E=-4.311114D+00
MO Center= -1.6D-01, 3.9D-05, -6.0D-05, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.544397 1 Pr dzz 35 -0.422015 1 Pr dyy
43 0.342178 1 Pr dzz 41 -0.264926 1 Pr dyy
34 0.249085 1 Pr dxz 40 0.156508 1 Pr dxz
49 0.128302 1 Pr dzz 32 -0.123236 1 Pr dxx
36 -0.118737 1 Pr dyz 47 -0.099718 1 Pr dyy
Vector 11 Occ=1.000000D+00 E=-1.570068D+00
MO Center= -1.5D-01, -1.6D-04, -5.3D-05, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.757195 1 Pr s 4 -0.528670 1 Pr s
8 -0.352368 1 Pr s 3 0.269649 1 Pr s
44 -0.196545 1 Pr dxx 47 -0.190135 1 Pr dyy
49 -0.188302 1 Pr dzz 50 -0.181884 1 Pr dxx
53 -0.180151 1 Pr dyy 55 -0.177562 1 Pr dzz
Vector 12 Occ=1.000000D+00 E=-9.159101D-01
MO Center= 1.9D-01, -1.1D-04, 1.3D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.452043 1 Pr px 20 0.376734 1 Pr px
14 0.367551 1 Pr px 122 0.229573 2 N s
11 0.130066 1 Pr px 126 0.110626 2 N s
26 0.100462 1 Pr px 17 0.088424 1 Pr px
118 -0.081542 2 N s 123 -0.066152 2 N px
Vector 13 Occ=1.000000D+00 E=-8.337220D-01
MO Center= -1.6D-01, -1.7D-04, -1.2D-03, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.542048 1 Pr py 21 0.450224 1 Pr py
15 0.422438 1 Pr py 12 0.149003 1 Pr py
27 0.112314 1 Pr py 18 0.097536 1 Pr py
25 0.048782 1 Pr pz 22 0.040519 1 Pr pz
16 0.038013 1 Pr pz 80 -0.028833 1 Pr fyzz
Vector 14 Occ=1.000000D+00 E=-8.289066D-01
MO Center= -1.6D-01, 2.1D-04, 1.1D-03, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.543051 1 Pr pz 22 0.448622 1 Pr pz
16 0.421142 1 Pr pz 13 0.148593 1 Pr pz
28 0.113889 1 Pr pz 19 0.096110 1 Pr pz
24 -0.048871 1 Pr py 21 -0.040372 1 Pr py
15 -0.037904 1 Pr py 81 -0.028918 1 Pr fzzz
Vector 15 Occ=1.000000D+00 E=-5.629385D-01
MO Center= 1.2D+00, -1.4D-04, -7.0D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.517460 2 N s 126 0.443148 2 N s
23 -0.283549 1 Pr px 20 -0.239818 1 Pr px
14 -0.215953 1 Pr px 118 -0.176925 2 N s
50 0.128648 1 Pr dxx 5 0.115377 1 Pr s
117 -0.114527 2 N s 53 -0.106554 1 Pr dyy
Vector 16 Occ=1.000000D+00 E=-2.456679D-01
MO Center= 1.3D+00, -4.3D-04, 1.5D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.444156 1 Pr dxy 124 0.348133 2 N py
128 0.323619 2 N py 57 0.243285 1 Pr dxy
120 0.238162 2 N py 63 0.226519 1 Pr fxxy
83 0.156714 1 Pr fxxy 73 0.152917 1 Pr fxxy
33 -0.131183 1 Pr dxy 93 0.121928 1 Pr fxxy
Vector 17 Occ=1.000000D+00 E=-2.454996D-01
MO Center= 1.3D+00, -9.7D-05, -1.2D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.448741 1 Pr dxz 125 0.348147 2 N pz
129 0.323702 2 N pz 58 0.245014 1 Pr dxz
121 0.238149 2 N pz 64 0.220091 1 Pr fxxz
84 0.152609 1 Pr fxxz 74 0.148298 1 Pr fxxz
34 -0.132269 1 Pr dxz 94 0.119814 1 Pr fxxz
Vector 18 Occ=0.000000D+00 E=-1.306946D-01
MO Center= 1.0D+00, 5.0D-04, -3.9D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.407571 1 Pr dxx 123 -0.310384 2 N px
127 -0.298538 2 N px 53 -0.244655 1 Pr dyy
55 -0.227230 1 Pr dzz 119 -0.216822 2 N px
56 0.204714 1 Pr dxx 65 -0.183885 1 Pr fxyy
67 -0.178702 1 Pr fxzz 26 -0.145856 1 Pr px
Vector 19 Occ=0.000000D+00 E=-8.414682D-02
MO Center= -8.6D-01, -1.4D-04, 1.5D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.561168 1 Pr s 10 0.478093 1 Pr s
26 -0.280626 1 Pr px 8 -0.214634 1 Pr s
29 -0.212462 1 Pr px 5 0.199801 1 Pr s
50 -0.194586 1 Pr dxx 4 -0.139228 1 Pr s
56 -0.110366 1 Pr dxx 23 0.093681 1 Pr px
Vector 20 Occ=0.000000D+00 E=-2.789711D-02
MO Center= -3.1D-01, -3.8D-02, -9.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.971847 1 Pr dyz 54 0.954301 1 Pr dyz
66 -0.433461 1 Pr fxyz 63 -0.325633 1 Pr fxxy
76 -0.290419 1 Pr fxyz 36 -0.250840 1 Pr dyz
86 -0.246101 1 Pr fxyz 96 -0.245999 1 Pr fxyz
73 -0.217621 1 Pr fxxy 57 0.195322 1 Pr dxy
Vector 21 Occ=0.000000D+00 E=-2.762623D-02
MO Center= -3.0D-01, 2.9D-02, 8.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.491169 1 Pr dyy 59 0.489220 1 Pr dyy
61 -0.481815 1 Pr dzz 55 -0.460650 1 Pr dzz
65 -0.351588 1 Pr fxyy 64 -0.249566 1 Pr fxxz
75 -0.233526 1 Pr fxyy 85 -0.195230 1 Pr fxyy
60 -0.194076 1 Pr dyz 54 -0.190383 1 Pr dyz
Vector 22 Occ=0.000000D+00 E=-2.544197D-02
MO Center= -5.8D-01, -2.1D-02, 1.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.874024 1 Pr fxxy 73 0.585015 1 Pr fxxy
57 -0.543826 1 Pr dxy 83 0.515011 1 Pr fxxy
51 -0.488566 1 Pr dxy 30 0.373449 1 Pr py
93 0.342667 1 Pr fxxy 60 0.329391 1 Pr dyz
54 0.320237 1 Pr dyz 68 -0.267106 1 Pr fyyy
Vector 23 Occ=0.000000D+00 E=-2.506313D-02
MO Center= -5.4D-01, 4.1D-02, 1.7D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.652906 1 Pr s 65 -0.632431 1 Pr fxyy
67 -0.627507 1 Pr fxzz 126 0.516098 2 N s
130 -0.426605 2 N s 62 0.422786 1 Pr fxxx
75 -0.414167 1 Pr fxyy 77 -0.411847 1 Pr fxzz
56 -0.404311 1 Pr dxx 29 0.341370 1 Pr px
Vector 24 Occ=0.000000D+00 E=-2.414260D-02
MO Center= -6.2D-01, -1.1D-02, -1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.873609 1 Pr fxxz 58 -0.587158 1 Pr dxz
74 0.585728 1 Pr fxxz 52 -0.525381 1 Pr dxz
84 0.522235 1 Pr fxxz 31 0.445867 1 Pr pz
69 -0.369265 1 Pr fyyz 94 0.356348 1 Pr fxxz
79 -0.239962 1 Pr fyyz 89 -0.188356 1 Pr fyyz
Vector 25 Occ=0.000000D+00 E=-1.296163D-02
MO Center= -3.1D-01, -9.3D-03, -1.9D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.943650 1 Pr py 63 -0.633462 1 Pr fxxy
73 -0.406701 1 Pr fxxy 83 -0.279031 1 Pr fxxy
24 -0.259145 1 Pr py 68 0.203881 1 Pr fyyy
88 0.188048 1 Pr fyyy 27 -0.186171 1 Pr py
98 0.186024 1 Pr fyyy 21 -0.180750 1 Pr py
Vector 26 Occ=0.000000D+00 E=-1.229923D-02
MO Center= -2.8D-01, 3.9D-03, 1.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.920914 1 Pr pz 64 -0.689143 1 Pr fxxz
74 -0.444902 1 Pr fxxz 84 -0.313655 1 Pr fxxz
69 0.302034 1 Pr fyyz 25 -0.251036 1 Pr pz
89 0.243304 1 Pr fyyz 99 0.222870 1 Pr fyyz
79 0.215090 1 Pr fyyz 28 -0.188801 1 Pr pz
Vector 27 Occ=0.000000D+00 E= 3.141485D-03
MO Center= -1.0D-01, -3.2D-03, -6.7D-02, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.528907 1 Pr fxyz 76 1.018399 1 Pr fxyz
86 0.865807 1 Pr fxyz 70 -0.796429 1 Pr fyzz
96 0.562963 1 Pr fxyz 80 -0.530791 1 Pr fyzz
90 -0.453596 1 Pr fyzz 100 -0.304613 1 Pr fyzz
68 0.256498 1 Pr fyyy 60 0.232786 1 Pr dyz
Vector 28 Occ=0.000000D+00 E= 4.884297D-03
MO Center= -1.3D-01, 5.2D-03, 6.5D-02, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.888332 1 Pr fyyz 67 -0.721297 1 Pr fxzz
65 0.634819 1 Pr fxyy 79 0.591804 1 Pr fyyz
89 0.504823 1 Pr fyyz 77 -0.480218 1 Pr fxzz
75 0.423230 1 Pr fxyy 87 -0.412026 1 Pr fxzz
85 0.356816 1 Pr fxyy 99 0.338813 1 Pr fyyz
Vector 29 Occ=0.000000D+00 E= 1.761162D-02
MO Center= -9.0D-01, -3.1D-04, -2.0D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.614533 1 Pr s 130 -2.237826 2 N s
29 1.747012 1 Pr px 26 0.677554 1 Pr px
10 -0.569018 1 Pr s 59 -0.473819 1 Pr dyy
61 -0.462841 1 Pr dzz 67 0.294339 1 Pr fxzz
53 -0.252371 1 Pr dyy 55 -0.241304 1 Pr dzz
Vector 30 Occ=0.000000D+00 E= 2.279060D-02
MO Center= -1.3D-01, 8.0D-03, -6.4D-02, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -0.790239 1 Pr fyyz 65 0.732171 1 Pr fxyy
67 -0.693338 1 Pr fxzz 79 -0.525639 1 Pr fyyz
75 0.488673 1 Pr fxyy 77 -0.463211 1 Pr fxzz
89 -0.440954 1 Pr fyyz 85 0.417890 1 Pr fxyy
87 -0.400082 1 Pr fxzz 71 0.318696 1 Pr fzzz
Vector 31 Occ=0.000000D+00 E= 2.412482D-02
MO Center= -1.4D-01, -4.7D-03, 6.4D-02, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.241831 1 Pr fxyz 70 0.980849 1 Pr fyzz
76 0.829461 1 Pr fxyz 86 0.713187 1 Pr fxyz
80 0.657409 1 Pr fyzz 90 0.581348 1 Pr fyzz
96 0.494913 1 Pr fxyz 100 0.427174 1 Pr fyzz
68 -0.269230 1 Pr fyyy 78 -0.177648 1 Pr fyyy
Vector 32 Occ=0.000000D+00 E= 3.207382D-02
MO Center= 4.5D-01, 9.2D-05, -1.5D-04, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 7.059216 1 Pr s 10 -3.139160 1 Pr s
56 -1.389112 1 Pr dxx 59 -1.291081 1 Pr dyy
61 -1.284055 1 Pr dzz 50 -0.647076 1 Pr dxx
29 -0.419365 1 Pr px 53 -0.416954 1 Pr dyy
55 -0.412379 1 Pr dzz 8 -0.403757 1 Pr s
Vector 33 Occ=0.000000D+00 E= 8.143907D-02
MO Center= 2.2D-01, -5.7D-03, -1.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.173092 1 Pr dxy 27 -0.965692 1 Pr py
51 0.865364 1 Pr dxy 30 0.837647 1 Pr py
63 0.543250 1 Pr fxxy 83 0.490016 1 Pr fxxy
93 0.486211 1 Pr fxxy 98 0.435286 1 Pr fyyy
132 -0.415346 2 N py 100 0.402447 1 Pr fyzz
Vector 34 Occ=0.000000D+00 E= 8.164468D-02
MO Center= 2.2D-01, 3.5D-03, 1.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.165419 1 Pr dxz 28 -0.970605 1 Pr pz
52 0.861603 1 Pr dxz 31 0.840773 1 Pr pz
64 0.555671 1 Pr fxxz 84 0.498630 1 Pr fxxz
94 0.493047 1 Pr fxxz 99 0.448232 1 Pr fyyz
101 0.420514 1 Pr fzzz 133 -0.420222 2 N pz
Vector 35 Occ=0.000000D+00 E= 1.031686D-01
MO Center= 1.1D+00, 1.5D-03, -2.5D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.090445 1 Pr s 130 -3.436267 2 N s
131 2.248349 2 N px 26 2.056796 1 Pr px
29 1.186969 1 Pr px 10 -1.147572 1 Pr s
126 -1.041165 2 N s 56 0.933705 1 Pr dxx
97 -0.647374 1 Pr fxzz 95 -0.643648 1 Pr fxyy
Vector 36 Occ=0.000000D+00 E= 1.528340D-01
MO Center= 1.9D+00, -2.0D-04, 2.5D-05, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.776061 2 N py 27 -0.924297 1 Pr py
30 -0.735767 1 Pr py 128 -0.509506 2 N py
93 0.489237 1 Pr fxxy 98 0.390579 1 Pr fyyy
100 0.385960 1 Pr fyzz 133 0.379940 2 N pz
51 -0.348147 1 Pr dxy 57 -0.333069 1 Pr dxy
Vector 37 Occ=0.000000D+00 E= 1.528453D-01
MO Center= 1.9D+00, 1.2D-04, -9.0D-04, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.773921 2 N pz 28 -0.941045 1 Pr pz
31 -0.729753 1 Pr pz 129 -0.510059 2 N pz
94 0.496846 1 Pr fxxz 99 0.399329 1 Pr fyyz
101 0.395483 1 Pr fzzz 132 -0.380148 2 N py
52 -0.346525 1 Pr dxz 58 -0.327604 1 Pr dxz
Vector 38 Occ=0.000000D+00 E= 1.828340D-01
MO Center= 6.2D-01, -2.6D-04, -8.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 7.170714 1 Pr s 130 -6.938419 2 N s
29 2.362964 1 Pr px 126 2.355077 2 N s
59 -1.095970 1 Pr dyy 61 -1.096468 1 Pr dzz
131 1.058484 2 N px 26 0.926141 1 Pr px
127 0.725737 2 N px 122 -0.463035 2 N s
Vector 39 Occ=0.000000D+00 E= 1.995250D-01
MO Center= 1.1D+00, -6.7D-04, 2.0D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 11.696902 1 Pr s 59 -4.278849 1 Pr dyy
61 -4.283146 1 Pr dzz 56 -3.111327 1 Pr dxx
130 2.471898 2 N s 126 -2.433066 2 N s
10 -2.260361 1 Pr s 131 -1.981397 2 N px
53 -1.102734 1 Pr dyy 55 -1.103070 1 Pr dzz
Vector 40 Occ=0.000000D+00 E= 2.131718D-01
MO Center= -5.0D-02, 6.6D-04, -1.5D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.308933 1 Pr py 93 -2.748158 1 Pr fxxy
98 -2.664355 1 Pr fyyy 100 -2.670426 1 Pr fyzz
30 -1.179560 1 Pr py 88 -1.180875 1 Pr fyyy
90 -1.183686 1 Pr fyzz 83 -1.102866 1 Pr fxxy
18 -0.753337 1 Pr py 21 0.592366 1 Pr py
Vector 41 Occ=0.000000D+00 E= 2.139228D-01
MO Center= -5.5D-02, 3.9D-04, 1.9D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 6.315951 1 Pr pz 94 -2.749914 1 Pr fxxz
99 -2.667523 1 Pr fyyz 101 -2.673508 1 Pr fzzz
31 -1.180837 1 Pr pz 89 -1.182011 1 Pr fyyz
91 -1.184570 1 Pr fzzz 84 -1.103627 1 Pr fxxz
19 -0.753818 1 Pr pz 22 0.594652 1 Pr pz
Vector 42 Occ=0.000000D+00 E= 2.395125D-01
MO Center= -4.0D-01, 8.3D-05, -1.6D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.982301 1 Pr s 26 4.494914 1 Pr px
56 -4.159035 1 Pr dxx 130 -3.677343 2 N s
59 -3.253895 1 Pr dyy 61 -3.255335 1 Pr dzz
10 -2.794097 1 Pr s 131 2.270255 2 N px
92 -1.885260 1 Pr fxxx 126 1.867303 2 N s
Vector 43 Occ=0.000000D+00 E= 3.533304D-01
MO Center= -1.6D-01, -6.6D-04, 3.3D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.894463 1 Pr dyz 113 -1.040861 1 Pr gyyyz
115 -1.035406 1 Pr gyzzz 106 -1.019891 1 Pr gxxyz
48 -0.636326 1 Pr dyz 36 0.304981 1 Pr dyz
42 0.274539 1 Pr dyz 54 -0.253684 1 Pr dyz
61 0.070745 1 Pr dzz 59 -0.066244 1 Pr dyy
Vector 44 Occ=0.000000D+00 E= 3.534890D-01
MO Center= -1.6D-01, 7.0D-04, -4.0D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.975189 1 Pr dyy 61 -0.918537 1 Pr dzz
112 -0.522760 1 Pr gyyyy 116 0.515983 1 Pr gzzzz
107 0.511163 1 Pr gxxzz 105 -0.508174 1 Pr gxxyy
47 -0.319799 1 Pr dyy 49 0.316469 1 Pr dzz
35 0.153955 1 Pr dyy 37 -0.150977 1 Pr dzz
Vector 45 Occ=0.000000D+00 E= 4.068682D-01
MO Center= -9.4D-02, 2.3D-04, 7.5D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.772907 1 Pr dxz 109 -1.063559 1 Pr gxyyz
111 -1.063277 1 Pr gxzzz 133 -1.016668 2 N pz
104 -0.899994 1 Pr gxxxz 28 0.776272 1 Pr pz
46 -0.614096 1 Pr dxz 31 0.496026 1 Pr pz
34 0.290029 1 Pr dxz 52 -0.290414 1 Pr dxz
Vector 46 Occ=0.000000D+00 E= 4.074567D-01
MO Center= -9.9D-02, 6.8D-04, -9.8D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.770810 1 Pr dxy 108 -1.066568 1 Pr gxyyy
110 -1.068397 1 Pr gxyzz 132 -1.014766 2 N py
103 -0.899590 1 Pr gxxxy 27 0.754007 1 Pr py
45 -0.614323 1 Pr dxy 30 0.497636 1 Pr py
33 0.290295 1 Pr dxy 51 -0.290107 1 Pr dxy
Vector 47 Occ=0.000000D+00 E= 4.144774D-01
MO Center= 9.0D-02, -1.9D-03, 2.7D-04, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 12.575206 1 Pr px 130 -9.515597 2 N s
56 5.192406 1 Pr dxx 126 -4.233147 2 N s
95 -3.846290 1 Pr fxyy 97 -3.846816 1 Pr fxzz
131 3.461422 2 N px 9 3.441378 1 Pr s
92 -3.162308 1 Pr fxxx 29 1.828072 1 Pr px
Vector 48 Occ=0.000000D+00 E= 4.639501D-01
MO Center= 4.8D-01, 1.0D-03, 7.3D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 7.746729 1 Pr px 130 -3.758684 2 N s
92 -3.596703 1 Pr fxxx 9 -3.377914 1 Pr s
95 -2.707057 1 Pr fxyy 97 -2.713039 1 Pr fxzz
61 2.355649 1 Pr dzz 59 2.333098 1 Pr dyy
56 2.219253 1 Pr dxx 131 1.741174 2 N px
Vector 49 Occ=0.000000D+00 E= 6.141322D-01
MO Center= -3.1D-02, -1.2D-04, 3.2D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.729839 1 Pr fxyz 66 -1.024378 1 Pr fxyz
86 -0.722142 1 Pr fxyz 76 -0.457344 1 Pr fxyz
100 -0.321088 1 Pr fyzz 144 0.253452 2 N dyz
97 0.181398 1 Pr fxzz 95 -0.178176 1 Pr fxyy
98 0.106821 1 Pr fyyy 54 0.093221 1 Pr dyz
Vector 50 Occ=0.000000D+00 E= 6.148041D-01
MO Center= -3.0D-02, 3.7D-04, -3.3D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.875164 1 Pr fxyy 97 -1.859733 1 Pr fxzz
65 -0.514175 1 Pr fxyy 67 0.514634 1 Pr fxzz
87 0.365535 1 Pr fxzz 85 -0.361944 1 Pr fxyy
96 0.361128 1 Pr fxyz 99 0.291906 1 Pr fyyz
75 -0.229647 1 Pr fxyy 77 0.230339 1 Pr fxzz
Vector 51 Occ=0.000000D+00 E= 6.302197D-01
MO Center= -1.7D-01, 5.5D-04, 1.5D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.441533 1 Pr fyyz 101 -0.787825 1 Pr fzzz
69 -0.643452 1 Pr fyyz 89 -0.458357 1 Pr fyyz
79 -0.282985 1 Pr fyyz 97 0.241344 1 Pr fxzz
71 0.213247 1 Pr fzzz 95 -0.195225 1 Pr fxyy
100 -0.179495 1 Pr fyzz 91 0.158568 1 Pr fzzz
Vector 52 Occ=0.000000D+00 E= 6.308193D-01
MO Center= -1.7D-01, -6.4D-04, -1.6D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.398021 1 Pr fyzz 98 -0.825674 1 Pr fyyy
70 -0.641906 1 Pr fyzz 96 0.484815 1 Pr fxyz
90 -0.467898 1 Pr fyzz 80 -0.284440 1 Pr fyzz
68 0.215351 1 Pr fyyy 99 0.188491 1 Pr fyyz
88 0.151051 1 Pr fyyy 66 -0.142792 1 Pr fxyz
Vector 53 Occ=0.000000D+00 E= 6.999894D-01
MO Center= -4.7D-01, -1.1D-03, 7.2D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 12.086036 1 Pr s 126 5.620458 2 N s
56 -5.305193 1 Pr dxx 59 -3.797256 1 Pr dyy
61 -3.797140 1 Pr dzz 92 -2.767043 1 Pr fxxx
127 -2.484767 2 N px 8 -1.904712 1 Pr s
10 -1.591584 1 Pr s 53 -1.296139 1 Pr dyy
Vector 54 Occ=0.000000D+00 E= 7.229831D-01
MO Center= 1.8D+00, -3.6D-04, -7.0D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.751688 2 N s 130 -5.100500 2 N s
122 -3.488806 2 N s 9 3.238989 1 Pr s
140 -2.004142 2 N dxx 143 -1.761232 2 N dyy
145 -1.761365 2 N dzz 29 1.189511 1 Pr px
92 0.941320 1 Pr fxxx 131 0.650709 2 N px
Vector 55 Occ=0.000000D+00 E= 7.378547D-01
MO Center= -9.5D-02, -1.7D-04, -2.0D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.231686 1 Pr fxxy 57 0.922464 1 Pr dxy
63 -0.621144 1 Pr fxxy 128 -0.546237 2 N py
24 -0.446341 1 Pr py 100 -0.379017 1 Pr fyzz
103 -0.349403 1 Pr gxxxy 90 0.346574 1 Pr fyzz
98 -0.335858 1 Pr fyyy 88 0.331207 1 Pr fyyy
Vector 56 Occ=0.000000D+00 E= 7.382259D-01
MO Center= -9.6D-02, 3.3D-04, 1.4D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.256608 1 Pr fxxz 58 0.921051 1 Pr dxz
64 -0.621248 1 Pr fxxz 129 -0.546956 2 N pz
25 -0.460239 1 Pr pz 91 0.351493 1 Pr fzzz
104 -0.352438 1 Pr gxxxz 89 0.338342 1 Pr fyyz
101 -0.329479 1 Pr fzzz 99 -0.292409 1 Pr fyyz
Vector 57 Occ=0.000000D+00 E= 7.732798D-01
MO Center= 1.6D-01, 3.8D-04, -6.9D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 9.497077 1 Pr py 98 -6.233560 1 Pr fyyy
100 -6.238825 1 Pr fyzz 93 -6.071433 1 Pr fxxy
24 3.426872 1 Pr py 83 -3.076295 1 Pr fxxy
88 -3.045465 1 Pr fyyy 90 -3.044630 1 Pr fyzz
21 2.455699 1 Pr py 18 -1.797031 1 Pr py
Vector 58 Occ=0.000000D+00 E= 7.744986D-01
MO Center= 1.7D-01, 2.0D-04, -1.8D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 9.472078 1 Pr pz 99 -6.220288 1 Pr fyyz
101 -6.226003 1 Pr fzzz 94 -6.055213 1 Pr fxxz
25 3.431531 1 Pr pz 84 -3.073146 1 Pr fxxz
89 -3.042819 1 Pr fyyz 91 -3.042060 1 Pr fzzz
22 2.451254 1 Pr pz 19 -1.796322 1 Pr pz
Vector 59 Occ=0.000000D+00 E= 8.415054D-01
MO Center= 1.2D+00, 2.3D-03, 1.7D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.642835 2 N s 127 -3.245281 2 N px
92 -2.832679 1 Pr fxxx 95 -2.832014 1 Pr fxyy
97 -2.834059 1 Pr fxzz 26 2.680130 1 Pr px
9 2.262324 1 Pr s 122 -1.434996 2 N s
102 -1.350646 1 Pr gxxxx 130 -1.292279 2 N s
Vector 60 Occ=0.000000D+00 E= 8.431682D-01
MO Center= 1.5D+00, -2.2D-03, -1.9D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.559650 1 Pr py 98 -2.249724 1 Pr fyyy
100 -2.252284 1 Pr fyzz 128 -1.909693 2 N py
93 -1.320444 1 Pr fxxy 83 -0.987656 1 Pr fxxy
24 0.930516 1 Pr py 88 -0.926774 1 Pr fyyy
90 -0.925881 1 Pr fyzz 132 0.868373 2 N py
Vector 61 Occ=0.000000D+00 E= 8.434136D-01
MO Center= 1.5D+00, 3.7D-05, -4.7D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 3.620576 1 Pr pz 99 -2.290080 1 Pr fyyz
101 -2.292533 1 Pr fzzz 129 -1.906648 2 N pz
94 -1.359539 1 Pr fxxz 84 -1.008821 1 Pr fxxz
25 0.957020 1 Pr pz 89 -0.948126 1 Pr fyyz
91 -0.947398 1 Pr fzzz 133 0.865565 2 N pz
Vector 62 Occ=0.000000D+00 E= 9.862923D-01
MO Center= 9.9D-02, -8.5D-05, 8.5D-05, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 21.484759 1 Pr px 95 -10.395776 1 Pr fxyy
97 -10.396978 1 Pr fxzz 130 -8.335114 2 N s
92 -7.216610 1 Pr fxxx 126 -7.097658 2 N s
56 5.355655 1 Pr dxx 82 -3.138761 1 Pr fxxx
85 -3.039897 1 Pr fxyy 87 -3.038790 1 Pr fxzz
Vector 63 Occ=0.000000D+00 E= 1.047470D+00
MO Center= -1.5D-01, -8.0D-05, 7.9D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 4.866668 1 Pr fxxx 26 -4.412893 1 Pr px
126 -2.921221 2 N s 23 -2.577990 1 Pr px
95 2.361362 1 Pr fxyy 97 2.365260 1 Pr fxzz
85 2.087873 1 Pr fxyy 87 2.087210 1 Pr fxzz
82 1.697499 1 Pr fxxx 105 1.204602 1 Pr gxxyy
Vector 64 Occ=0.000000D+00 E= 1.103983D+00
MO Center= 1.1D+00, -6.5D-05, 7.1D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.498778 1 Pr gxxyz 144 1.527445 2 N dyz
96 -1.501780 1 Pr fxyz 54 -0.379835 1 Pr dyz
60 -0.254658 1 Pr dyz 66 0.238361 1 Pr fxyz
113 -0.112397 1 Pr gyyyz 86 0.111314 1 Pr fxyz
105 -0.108955 1 Pr gxxyy 107 0.108543 1 Pr gxxzz
Vector 65 Occ=0.000000D+00 E= 1.104074D+00
MO Center= 1.1D+00, 1.4D-04, -6.7D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.247738 1 Pr gxxyy 107 -1.250264 1 Pr gxxzz
95 -0.764420 1 Pr fxyy 143 0.764285 2 N dyy
145 -0.763290 2 N dzz 97 0.738918 1 Pr fxzz
106 0.217429 1 Pr gxxyz 53 -0.189701 1 Pr dyy
55 0.190465 1 Pr dzz 144 0.132960 2 N dyz
Vector 66 Occ=0.000000D+00 E= 1.363658D+00
MO Center= 7.5D-01, 2.0D-05, -7.3D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -2.046066 1 Pr gxxxy 93 1.965200 1 Pr fxxy
141 1.557942 2 N dxy 51 1.459331 1 Pr dxy
128 -0.756828 2 N py 57 0.646919 1 Pr dxy
24 -0.568951 1 Pr py 27 -0.439345 1 Pr py
88 0.408930 1 Pr fyyy 90 0.406660 1 Pr fyzz
Vector 67 Occ=0.000000D+00 E= 1.363873D+00
MO Center= 7.5D-01, 3.3D-05, 9.9D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -2.051059 1 Pr gxxxz 94 1.963166 1 Pr fxxz
142 1.559058 2 N dxz 52 1.470470 1 Pr dxz
129 -0.757079 2 N pz 58 0.649017 1 Pr dxz
25 -0.566595 1 Pr pz 28 -0.436321 1 Pr pz
89 0.408174 1 Pr fyyz 91 0.406291 1 Pr fzzz
Vector 68 Occ=0.000000D+00 E= 1.459689D+00
MO Center= -1.6D-01, -1.1D-04, -5.8D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -2.500743 1 Pr gyyzz 115 -2.407275 1 Pr gyzzz
113 2.385225 1 Pr gyyyz 116 0.486163 1 Pr gzzzz
112 0.477307 1 Pr gyyyy 8 0.299417 1 Pr s
110 0.158831 1 Pr gxyzz 55 -0.158025 1 Pr dzz
50 -0.149376 1 Pr dxx 53 -0.143397 1 Pr dyy
Vector 69 Occ=0.000000D+00 E= 1.459689D+00
MO Center= -1.6D-01, -1.2D-04, -6.0D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.460416 1 Pr gyyzz 115 -1.742843 1 Pr gyzzz
113 1.721078 1 Pr gyyyz 116 -0.669835 1 Pr gzzzz
112 -0.662427 1 Pr gyyyy 8 -0.414310 1 Pr s
55 0.214522 1 Pr dzz 50 0.207139 1 Pr dxx
53 0.201841 1 Pr dyy 109 -0.168495 1 Pr gxyyz
Vector 70 Occ=0.000000D+00 E= 1.464883D+00
MO Center= -1.5D-01, 4.4D-04, 1.1D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.259680 1 Pr gxyyz 111 -2.072570 1 Pr gxzzz
110 -0.520911 1 Pr gxyzz 108 0.178523 1 Pr gxyyy
114 0.094639 1 Pr gyyzz 112 -0.052381 1 Pr gyyyy
99 0.045608 1 Pr fyyz 115 -0.042422 1 Pr gyzzz
53 0.041394 1 Pr dyy 26 -0.031596 1 Pr px
Vector 71 Occ=0.000000D+00 E= 1.465057D+00
MO Center= -1.5D-01, 1.4D-04, 5.2D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 6.233143 1 Pr gxyzz 108 -2.099149 1 Pr gxyyy
109 0.527030 1 Pr gxyyz 111 -0.172630 1 Pr gxzzz
115 0.129770 1 Pr gyzzz 54 -0.061446 1 Pr dyz
100 0.056662 1 Pr fyzz 114 0.043208 1 Pr gyyzz
Vector 72 Occ=0.000000D+00 E= 1.572881D+00
MO Center= -1.3D-01, -4.0D-04, 2.2D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.520423 1 Pr dyz 113 -7.005886 1 Pr gyyyz
115 -7.005459 1 Pr gyzzz 106 -3.423787 1 Pr gxxyz
48 -1.315096 1 Pr dyz 60 0.929233 1 Pr dyz
36 -0.582793 1 Pr dyz 144 -0.387701 2 N dyz
51 0.369075 1 Pr dxy 108 -0.358756 1 Pr gxyyy
Vector 73 Occ=0.000000D+00 E= 1.573173D+00
MO Center= -1.3D-01, 4.9D-04, -2.7D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.340994 1 Pr dyy 55 -4.169058 1 Pr dzz
112 -3.571980 1 Pr gyyyy 116 3.423291 1 Pr gzzzz
107 1.861634 1 Pr gxxzz 105 -1.566159 1 Pr gxxyy
47 -0.664277 1 Pr dyy 49 0.649365 1 Pr dzz
54 0.652565 1 Pr dyz 113 -0.536672 1 Pr gyyyz
Vector 74 Occ=0.000000D+00 E= 1.595307D+00
MO Center= -1.3D-01, 1.4D-04, 1.4D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.178099 1 Pr dxz 109 -7.520895 1 Pr gxyyz
111 -7.538575 1 Pr gxzzz 104 -4.517253 1 Pr gxxxz
58 1.448079 1 Pr dxz 46 -1.238214 1 Pr dxz
34 -0.570380 1 Pr dxz 94 0.535451 1 Pr fxxz
51 -0.457389 1 Pr dxy 142 0.452680 2 N dxz
Vector 75 Occ=0.000000D+00 E= 1.596447D+00
MO Center= -1.3D-01, -6.1D-04, -1.2D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.191569 1 Pr dxy 108 -7.535878 1 Pr gxyyy
110 -7.557959 1 Pr gxyzz 103 -4.523750 1 Pr gxxxy
57 1.448750 1 Pr dxy 45 -1.240643 1 Pr dxy
33 -0.571164 1 Pr dxy 93 0.555682 1 Pr fxxy
52 0.456741 1 Pr dxz 141 0.456392 2 N dxy
Vector 76 Occ=0.000000D+00 E= 1.604095D+00
MO Center= 1.2D-01, 4.7D-04, 1.7D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.338680 1 Pr dxx 114 3.315304 1 Pr gyyzz
107 -3.110629 1 Pr gxxzz 105 -2.950331 1 Pr gxxyy
55 -1.959157 1 Pr dzz 116 1.779582 1 Pr gzzzz
53 -1.712813 1 Pr dyy 92 1.536614 1 Pr fxxx
112 1.537386 1 Pr gyyyy 130 -1.544207 2 N s
Vector 77 Occ=0.000000D+00 E= 1.620851D+00
MO Center= 2.5D-01, 2.9D-05, 9.2D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 9.202435 1 Pr gxxyz 54 -4.431967 1 Pr dyz
113 2.450181 1 Pr gyyyz 115 2.414558 1 Pr gyzzz
144 -0.985353 2 N dyz 96 0.726448 1 Pr fxyz
48 0.691229 1 Pr dyz 107 0.417509 1 Pr gxxzz
105 -0.404233 1 Pr gxxyy 60 -0.323999 1 Pr dyz
Vector 78 Occ=0.000000D+00 E= 1.621053D+00
MO Center= 2.5D-01, 1.9D-04, -6.7D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.706515 1 Pr gxxyy 107 -4.493947 1 Pr gxxzz
55 2.279000 1 Pr dzz 53 -2.158070 1 Pr dyy
116 -1.271434 1 Pr gzzzz 112 1.165595 1 Pr gyyyy
106 0.820941 1 Pr gxxyz 143 -0.495632 2 N dyy
145 0.488632 2 N dzz 54 -0.395994 1 Pr dyz
Vector 79 Occ=0.000000D+00 E= 1.797611D+00
MO Center= 8.1D-01, -5.5D-05, 1.9D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.107196 2 N s 127 -4.882677 2 N px
9 4.534918 1 Pr s 92 -3.727036 1 Pr fxxx
102 -3.270413 1 Pr gxxxx 56 -3.100450 1 Pr dxx
105 -2.859284 1 Pr gxxyy 107 -2.848498 1 Pr gxxzz
122 -2.131510 2 N s 55 -1.891232 1 Pr dzz
Vector 80 Occ=0.000000D+00 E= 1.951001D+00
MO Center= -1.7D-01, 1.5D-05, -1.5D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.382413 1 Pr py 27 9.071073 1 Pr py
93 -8.059874 1 Pr fxxy 83 -7.968468 1 Pr fxxy
88 -7.996968 1 Pr fyyy 90 -7.991430 1 Pr fyzz
98 -7.923152 1 Pr fyyy 100 -7.925868 1 Pr fyzz
18 -4.919181 1 Pr py 21 3.645581 1 Pr py
Vector 81 Occ=0.000000D+00 E= 1.953297D+00
MO Center= -1.7D-01, 6.2D-05, -2.2D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 14.392920 1 Pr pz 28 9.066679 1 Pr pz
94 -8.059999 1 Pr fxxz 84 -7.984837 1 Pr fxxz
89 -8.005882 1 Pr fyyz 91 -7.999755 1 Pr fzzz
99 -7.920681 1 Pr fyyz 101 -7.923676 1 Pr fzzz
19 -4.921890 1 Pr pz 22 3.651415 1 Pr pz
Vector 82 Occ=0.000000D+00 E= 2.077952D+00
MO Center= 7.9D-01, -1.0D-03, -8.2D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 8.062216 1 Pr gxxxy 51 -5.219048 1 Pr dxy
93 2.685327 1 Pr fxxy 141 2.500840 2 N dxy
108 2.349283 1 Pr gxyyy 110 2.347910 1 Pr gxyzz
128 -1.458645 2 N py 104 0.965269 1 Pr gxxxz
45 0.946802 1 Pr dxy 24 0.693114 1 Pr py
Vector 83 Occ=0.000000D+00 E= 2.078357D+00
MO Center= 7.9D-01, 1.7D-04, 7.4D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 8.059217 1 Pr gxxxz 52 -5.211789 1 Pr dxz
94 2.673991 1 Pr fxxz 142 2.501506 2 N dxz
109 2.344429 1 Pr gxyyz 111 2.341272 1 Pr gxzzz
129 -1.459989 2 N pz 103 -0.965666 1 Pr gxxxy
46 0.944780 1 Pr dxz 25 0.725837 1 Pr pz
Vector 84 Occ=0.000000D+00 E= 2.095568D+00
MO Center= 9.5D-01, 7.5D-04, -3.5D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.382812 2 N s 92 5.028988 1 Pr fxxx
26 -4.703869 1 Pr px 23 -4.147225 1 Pr px
102 3.405899 1 Pr gxxxx 143 -2.744115 2 N dyy
145 -2.743522 2 N dzz 50 -2.680060 1 Pr dxx
122 -2.675485 2 N s 85 2.656517 1 Pr fxyy
Vector 85 Occ=0.000000D+00 E= 2.141514D+00
MO Center= 4.0D-01, -1.0D-04, 1.7D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 17.357384 1 Pr px 23 13.992164 1 Pr px
95 -11.627763 1 Pr fxyy 97 -11.620153 1 Pr fxzz
92 -9.279794 1 Pr fxxx 82 -8.521438 1 Pr fxxx
85 -7.637020 1 Pr fxyy 87 -7.650399 1 Pr fxzz
130 -6.048054 2 N s 17 -4.905162 1 Pr px
Vector 86 Occ=0.000000D+00 E= 2.237291D+00
MO Center= 5.8D-01, -4.7D-05, -2.0D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.018330 2 N s 26 -5.546262 1 Pr px
23 -5.099501 1 Pr px 102 -4.315786 1 Pr gxxxx
95 3.814914 1 Pr fxyy 97 3.828457 1 Pr fxzz
9 3.149780 1 Pr s 114 3.088027 1 Pr gyyzz
82 2.779924 1 Pr fxxx 50 2.705141 1 Pr dxx
Vector 87 Occ=0.000000D+00 E= 2.253444D+00
MO Center= -1.6D-01, 8.9D-04, 4.3D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.008527 1 Pr fyyz 99 -1.505596 1 Pr fyyz
69 -1.025138 1 Pr fyyz 91 -0.993038 1 Pr fzzz
79 -0.891058 1 Pr fyyz 87 -0.669575 1 Pr fxzz
85 0.547356 1 Pr fxyy 101 0.440804 1 Pr fzzz
95 -0.433821 1 Pr fxyy 71 0.329452 1 Pr fzzz
Vector 88 Occ=0.000000D+00 E= 2.254083D+00
MO Center= -1.6D-01, -8.8D-04, -5.1D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 2.927403 1 Pr fyzz 86 -1.580948 1 Pr fxyz
100 -1.380417 1 Pr fyzz 88 -0.990423 1 Pr fyyy
70 -0.984691 1 Pr fyzz 80 -0.850993 1 Pr fyzz
96 0.825605 1 Pr fxyz 66 0.526433 1 Pr fxyz
98 0.524871 1 Pr fyyy 76 0.452406 1 Pr fxyz
Vector 89 Occ=0.000000D+00 E= 2.271760D+00
MO Center= -1.7D-01, -2.6D-04, 8.6D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.843838 1 Pr fxyz 96 -2.514122 1 Pr fxyz
66 -1.620654 1 Pr fxyz 76 -1.406086 1 Pr fxyz
90 0.906331 1 Pr fyzz 106 -0.477816 1 Pr gxxyz
100 -0.405062 1 Pr fyzz 88 -0.377301 1 Pr fyyy
70 -0.307500 1 Pr fyzz 80 -0.268604 1 Pr fyzz
Vector 90 Occ=0.000000D+00 E= 2.272729D+00
MO Center= -1.7D-01, 9.6D-04, -7.2D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.508056 1 Pr fxyy 87 -2.438595 1 Pr fxzz
97 1.327850 1 Pr fxzz 95 -1.238855 1 Pr fxyy
65 -0.828437 1 Pr fxyy 67 0.826998 1 Pr fxzz
89 -0.801625 1 Pr fyyz 77 0.722007 1 Pr fxzz
75 -0.714986 1 Pr fxyy 99 0.411200 1 Pr fyyz
Vector 91 Occ=0.000000D+00 E= 2.318638D+00
MO Center= -2.2D-01, -7.0D-04, -2.5D-03, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.439823 1 Pr fxxy 93 -2.295474 1 Pr fxxy
103 -1.422956 1 Pr gxxxy 63 -1.051179 1 Pr fxxy
90 -0.904830 1 Pr fyzz 73 -0.896890 1 Pr fxxy
100 0.871875 1 Pr fyzz 98 0.747724 1 Pr fyyy
88 -0.645304 1 Pr fyyy 51 0.620123 1 Pr dxy
Vector 92 Occ=0.000000D+00 E= 2.319577D+00
MO Center= -2.2D-01, 3.0D-04, 2.0D-03, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.415718 1 Pr fxxz 94 -2.313258 1 Pr fxxz
104 -1.411092 1 Pr gxxxz 64 -1.052461 1 Pr fxxz
74 -0.901988 1 Pr fxxz 91 -0.792416 1 Pr fzzz
101 0.782414 1 Pr fzzz 99 0.678610 1 Pr fyyz
52 0.615144 1 Pr dxz 89 -0.575394 1 Pr fyyz
Vector 93 Occ=0.000000D+00 E= 2.514713D+00
MO Center= 4.7D-01, 1.8D-05, 1.4D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.630839 1 Pr px 85 -2.974341 1 Pr fxyy
87 -2.987200 1 Pr fxzz 140 -1.649890 2 N dxx
127 1.534532 2 N px 92 -0.759009 1 Pr fxxx
126 0.679277 2 N s 50 0.606359 1 Pr dxx
97 0.599004 1 Pr fxzz 95 0.592639 1 Pr fxyy
Vector 94 Occ=0.000000D+00 E= 2.871826D+00
MO Center= -1.3D-01, -1.6D-05, 2.5D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.812270 1 Pr s 102 -5.703355 1 Pr gxxxx
126 5.491240 2 N s 105 -5.440033 1 Pr gxxyy
107 -5.413793 1 Pr gxxzz 26 -4.875529 1 Pr px
114 -3.846015 1 Pr gyyzz 50 3.423423 1 Pr dxx
44 -3.349468 1 Pr dxx 47 -2.868621 1 Pr dyy
Vector 95 Occ=0.000000D+00 E= 3.915422D+00
MO Center= 1.6D+00, 1.4D-05, 1.1D-05, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 -1.616038 2 N py 103 1.522641 1 Pr gxxxy
120 1.289171 2 N py 51 -0.977479 1 Pr dxy
128 0.748776 2 N py 21 0.577605 1 Pr py
24 0.530431 1 Pr py 88 -0.442625 1 Pr fyyy
90 -0.443492 1 Pr fyzz 93 0.413226 1 Pr fxxy
Vector 96 Occ=0.000000D+00 E= 3.915509D+00
MO Center= 1.6D+00, -2.5D-06, 3.3D-06, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -1.616041 2 N pz 104 1.522833 1 Pr gxxxz
121 1.289159 2 N pz 52 -0.977504 1 Pr dxz
129 0.748736 2 N pz 22 0.577311 1 Pr pz
25 0.530643 1 Pr pz 89 -0.442434 1 Pr fyyz
91 -0.443143 1 Pr fzzz 94 0.413216 1 Pr fxxz
Vector 97 Occ=0.000000D+00 E= 4.171049D+00
MO Center= -1.6D-01, -3.5D-04, -1.5D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 20.438077 1 Pr py 21 18.186214 1 Pr py
83 -16.371488 1 Pr fxxy 88 -16.354601 1 Pr fyyy
90 -16.351035 1 Pr fyzz 18 -10.727016 1 Pr py
98 -6.828731 1 Pr fyyy 100 -6.829884 1 Pr fyzz
27 6.695244 1 Pr py 93 -6.701831 1 Pr fxxy
Vector 98 Occ=0.000000D+00 E= 4.174619D+00
MO Center= -1.6D-01, 2.5D-04, 1.5D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 20.435458 1 Pr pz 22 18.208056 1 Pr pz
84 -16.382510 1 Pr fxxz 89 -16.360381 1 Pr fyyz
91 -16.356327 1 Pr fzzz 19 -10.738691 1 Pr pz
99 -6.825803 1 Pr fyyz 101 -6.827131 1 Pr fzzz
28 6.692412 1 Pr pz 94 -6.697452 1 Pr fxxz
Vector 99 Occ=0.000000D+00 E= 4.257061D+00
MO Center= 2.5D-01, 1.3D-04, -2.1D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 21.880299 1 Pr px 20 17.758484 1 Pr px
82 -17.244452 1 Pr fxxx 85 -17.190972 1 Pr fxyy
87 -17.192991 1 Pr fxzz 26 12.614539 1 Pr px
17 -11.203462 1 Pr px 95 -10.005013 1 Pr fxyy
97 -10.004164 1 Pr fxzz 92 -8.020641 1 Pr fxxx
Vector 100 Occ=0.000000D+00 E= 4.411081D+00
MO Center= -1.6D-01, -2.0D-04, 2.5D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 20.752731 1 Pr dyz 106 -12.718609 1 Pr gxxyz
113 -12.676010 1 Pr gyyyz 115 -12.675770 1 Pr gyzzz
48 -8.409437 1 Pr dyz 42 1.794747 1 Pr dyz
51 0.795726 1 Pr dxy 36 0.705637 1 Pr dyz
55 0.533118 1 Pr dzz 103 -0.504509 1 Pr gxxxy
Vector 101 Occ=0.000000D+00 E= 4.411323D+00
MO Center= -1.6D-01, 4.5D-04, -2.0D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 10.676853 1 Pr dyy 55 -10.023010 1 Pr dzz
107 6.560393 1 Pr gxxzz 112 -6.515753 1 Pr gyyyy
105 -6.125739 1 Pr gxxyy 116 6.127771 1 Pr gzzzz
47 -4.304683 1 Pr dyy 49 4.083556 1 Pr dzz
52 1.118551 1 Pr dxz 54 0.987294 1 Pr dyz
Vector 102 Occ=0.000000D+00 E= 4.458168D+00
MO Center= -1.2D-01, 2.4D-04, -1.4D-03, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 21.320440 1 Pr dxz 104 -13.487727 1 Pr gxxxz
109 -13.012732 1 Pr gxyyz 111 -13.012736 1 Pr gxzzz
46 -8.521338 1 Pr dxz 40 1.800738 1 Pr dxz
51 -0.844915 1 Pr dxy 34 0.695042 1 Pr dxz
53 -0.603218 1 Pr dyy 58 0.545445 1 Pr dxz
Vector 103 Occ=0.000000D+00 E= 4.460136D+00
MO Center= -1.2D-01, -4.0D-03, -9.5D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.331479 1 Pr dxy 103 -13.493049 1 Pr gxxxy
108 -13.019197 1 Pr gxyyy 110 -13.019321 1 Pr gxyzz
45 -8.527299 1 Pr dxy 39 1.802835 1 Pr dxy
52 0.842449 1 Pr dxz 54 -0.767806 1 Pr dyz
33 0.695300 1 Pr dxy 57 0.546015 1 Pr dxy
Vector 104 Occ=0.000000D+00 E= 4.478068D+00
MO Center= -2.5D-01, 3.6D-03, 2.1D-03, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 11.694302 1 Pr dxx 23 9.616582 1 Pr px
102 -7.967547 1 Pr gxxxx 85 -7.506356 1 Pr fxyy
87 -7.508230 1 Pr fxzz 82 -7.295179 1 Pr fxxx
20 7.078908 1 Pr px 114 6.748161 1 Pr gyyzz
55 -6.315044 1 Pr dzz 26 5.492805 1 Pr px
Vector 105 Occ=0.000000D+00 E= 4.806327D+00
MO Center= 1.3D+00, -1.1D-05, -1.6D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.187626 1 Pr px 123 2.542469 2 N px
102 2.469769 1 Pr gxxxx 140 -1.960680 2 N dxx
126 -1.767505 2 N s 26 1.669394 1 Pr px
127 1.563520 2 N px 95 -1.525620 1 Pr fxyy
97 -1.525227 1 Pr fxzz 92 1.460711 1 Pr fxxx
Vector 106 Occ=0.000000D+00 E= 4.849288D+00
MO Center= 1.7D+00, 2.2D-06, 9.5D-06, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.956936 2 N dyz 144 -1.020989 2 N dyz
106 0.581479 1 Pr gxxyz 96 0.477825 1 Pr fxyz
86 -0.128655 1 Pr fxyz 137 -0.096800 2 N dyy
139 0.096812 2 N dzz 60 0.093945 1 Pr dyz
113 -0.086239 1 Pr gyyyz 115 -0.086284 1 Pr gyzzz
Vector 107 Occ=0.000000D+00 E= 4.849292D+00
MO Center= 1.7D+00, 5.0D-06, -3.2D-06, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.978486 2 N dyy 139 -0.978450 2 N dzz
143 -0.510490 2 N dyy 145 0.510505 2 N dzz
105 0.290306 1 Pr gxxyy 107 -0.291162 1 Pr gxxzz
95 0.239117 1 Pr fxyy 97 -0.238765 1 Pr fxzz
138 0.193611 2 N dyz 144 -0.101013 2 N dyz
Vector 108 Occ=0.000000D+00 E= 5.068117D+00
MO Center= 1.7D+00, 3.7D-06, 4.4D-06, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.179976 1 Pr dxz 104 -2.107429 1 Pr gxxxz
136 1.654278 2 N dxz 51 1.542231 1 Pr dxy
103 -1.488762 1 Pr gxxxy 94 -1.363442 1 Pr fxxz
109 -1.365848 1 Pr gxyyz 111 -1.365926 1 Pr gxzzz
142 -1.359629 2 N dxz 25 1.188541 1 Pr pz
Vector 109 Occ=0.000000D+00 E= 5.068126D+00
MO Center= 1.7D+00, 3.0D-06, -6.6D-06, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.187959 1 Pr dxy 103 -2.112414 1 Pr gxxxy
135 1.654201 2 N dxy 52 -1.535306 1 Pr dxz
104 1.484433 1 Pr gxxxz 108 -1.370700 1 Pr gxyyy
110 -1.370794 1 Pr gxyzz 93 -1.363793 1 Pr fxxy
141 -1.359651 2 N dxy 24 1.189066 1 Pr py
Vector 110 Occ=0.000000D+00 E= 5.358752D+00
MO Center= 1.4D+00, -9.7D-06, 6.7D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.993349 2 N s 50 3.653935 1 Pr dxx
102 -3.138428 1 Pr gxxxx 114 2.687828 1 Pr gyyzz
55 -2.441984 1 Pr dzz 53 -2.409520 1 Pr dyy
20 2.224749 1 Pr px 105 -2.174884 1 Pr gxxyy
107 -2.155294 1 Pr gxxzz 127 -1.900130 2 N px
Vector 111 Occ=0.000000D+00 E= 6.916456D+00
MO Center= -1.6D-01, 9.9D-05, -1.3D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.758276 1 Pr fxyz 80 -2.792318 1 Pr fyzz
86 -2.413575 1 Pr fxyz 66 -2.350148 1 Pr fxyz
90 1.847349 1 Pr fyzz 70 1.757785 1 Pr fyzz
78 1.015355 1 Pr fyyy 96 0.783814 1 Pr fxyz
68 -0.628751 1 Pr fyyy 88 -0.581414 1 Pr fyyy
Vector 112 Occ=0.000000D+00 E= 6.916818D+00
MO Center= -1.6D-01, -9.7D-05, 1.2D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 3.237337 1 Pr fyyz 69 -2.020879 1 Pr fyyz
89 -1.993682 1 Pr fyyz 75 1.534399 1 Pr fxyy
77 -1.501686 1 Pr fxzz 81 -0.978840 1 Pr fzzz
85 -0.980259 1 Pr fxyy 87 0.969497 1 Pr fxzz
65 -0.957839 1 Pr fxyy 67 0.940689 1 Pr fxzz
Vector 113 Occ=0.000000D+00 E= 6.932030D+00
MO Center= -1.6D-01, 1.6D-04, 1.8D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.189782 1 Pr fxyz 86 -2.687958 1 Pr fxyz
66 -2.622167 1 Pr fxyz 80 1.513020 1 Pr fyzz
73 1.483014 1 Pr fxxy 78 -0.995436 1 Pr fyyy
83 -0.981893 1 Pr fxxy 70 -0.951307 1 Pr fyzz
90 -0.953600 1 Pr fyzz 63 -0.916397 1 Pr fxxy
Vector 114 Occ=0.000000D+00 E= 6.933194D+00
MO Center= -1.6D-01, -1.5D-05, -1.6D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.358690 1 Pr fxyy 77 -2.363202 1 Pr fxzz
79 -1.850957 1 Pr fyyz 85 -1.548157 1 Pr fxyy
65 -1.479711 1 Pr fxyy 67 1.475696 1 Pr fxzz
87 1.480944 1 Pr fxzz 76 -1.323192 1 Pr fxyz
89 1.238931 1 Pr fyyz 74 1.192204 1 Pr fxxz
Vector 115 Occ=0.000000D+00 E= 6.954044D+00
MO Center= -1.6D-01, -1.6D-04, -8.3D-04, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.524542 1 Pr fxxy 83 -2.311050 1 Pr fxxy
63 -2.179438 1 Pr fxxy 80 -1.912969 1 Pr fyzz
76 -1.674349 1 Pr fxyz 90 1.261307 1 Pr fyzz
70 1.197990 1 Pr fyzz 86 1.072712 1 Pr fxyz
66 1.049419 1 Pr fxyz 93 0.858623 1 Pr fxxy
Vector 116 Occ=0.000000D+00 E= 6.955265D+00
MO Center= -1.6D-01, 7.1D-05, 6.8D-04, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.655546 1 Pr fxxz 84 -2.283213 1 Pr fxxz
64 -2.248278 1 Pr fxxz 81 -1.140384 1 Pr fzzz
94 0.912094 1 Pr fxxz 91 0.884062 1 Pr fzzz
77 0.743094 1 Pr fxzz 71 0.725417 1 Pr fzzz
75 -0.726496 1 Pr fxyy 87 -0.472879 1 Pr fxzz
Vector 117 Occ=0.000000D+00 E= 7.260782D+00
MO Center= -3.2D-02, 7.0D-06, 9.5D-05, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 3.636897 1 Pr fxyy 87 3.651317 1 Pr fxzz
23 -3.301603 1 Pr px 77 -2.171768 1 Pr fxzz
75 -2.149006 1 Pr fxyy 72 1.863440 1 Pr fxxx
20 -1.774734 1 Pr px 67 1.414334 1 Pr fxzz
65 1.399882 1 Pr fxyy 17 1.386542 1 Pr px
Vector 118 Occ=0.000000D+00 E= 7.930284D+00
MO Center= -2.2D-01, -1.4D-04, 9.8D-06, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.513789 1 Pr s 105 -5.214973 1 Pr gxxyy
107 -5.193732 1 Pr gxxzz 44 -4.766353 1 Pr dxx
47 -4.362440 1 Pr dyy 49 -4.342509 1 Pr dzz
114 -4.120636 1 Pr gyyzz 20 3.618148 1 Pr px
102 -3.563234 1 Pr gxxxx 50 3.038470 1 Pr dxx
Vector 119 Occ=0.000000D+00 E= 8.431201D+00
MO Center= -1.6D-01, 1.3D-04, -6.3D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 40.440612 1 Pr py 18 -23.023017 1 Pr py
83 -20.877440 1 Pr fxxy 88 -20.862974 1 Pr fyyy
90 -20.857368 1 Pr fyzz 24 18.380232 1 Pr py
73 -5.167642 1 Pr fxxy 78 -5.179575 1 Pr fyyy
80 -5.188189 1 Pr fyzz 98 -4.970839 1 Pr fyyy
Vector 120 Occ=0.000000D+00 E= 8.437283D+00
MO Center= -1.6D-01, 3.6D-05, -2.0D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 40.432726 1 Pr pz 19 -23.009008 1 Pr pz
84 -20.881038 1 Pr fxxz 89 -20.857324 1 Pr fyyz
91 -20.850806 1 Pr fzzz 25 18.371875 1 Pr pz
81 -5.191960 1 Pr fzzz 74 -5.156651 1 Pr fxxz
79 -5.182003 1 Pr fyyz 99 -4.968437 1 Pr fyyz
Vector 121 Occ=0.000000D+00 E= 8.580726D+00
MO Center= -6.9D-02, -4.7D-05, 2.3D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 42.048000 1 Pr px 17 -24.590547 1 Pr px
82 -22.790112 1 Pr fxxx 85 -22.686097 1 Pr fxyy
87 -22.688393 1 Pr fxzz 23 20.658255 1 Pr px
26 8.963356 1 Pr px 95 -7.316049 1 Pr fxyy
97 -7.315281 1 Pr fxzz 92 -6.755583 1 Pr fxxx
Vector 122 Occ=0.000000D+00 E= 1.114488D+01
MO Center= -1.6D-01, -2.2D-04, 1.3D-04, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 15.482078 1 Pr dyz 48 -9.178690 1 Pr dyz
106 -9.043660 1 Pr gxxyz 113 -9.030107 1 Pr gyyyz
115 -9.030156 1 Pr gyzzz 42 6.970453 1 Pr dyz
53 -3.713066 1 Pr dyy 55 3.521392 1 Pr dzz
36 -3.094115 1 Pr dyz 47 2.193860 1 Pr dyy
Vector 123 Occ=0.000000D+00 E= 1.114492D+01
MO Center= -1.6D-01, 2.2D-04, -2.6D-04, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 8.000212 1 Pr dyy 55 -7.351488 1 Pr dzz
54 7.301240 1 Pr dyz 47 -4.717087 1 Pr dyy
107 4.719176 1 Pr gxxzz 112 -4.658198 1 Pr gyyyy
49 4.384350 1 Pr dzz 48 -4.328609 1 Pr dyz
116 4.295878 1 Pr gzzzz 105 -4.248329 1 Pr gxxyy
Vector 124 Occ=0.000000D+00 E= 1.117138D+01
MO Center= -1.6D-01, 2.1D-05, 2.9D-04, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 17.515312 1 Pr dxz 104 -10.458624 1 Pr gxxxz
46 -10.253409 1 Pr dxz 109 -10.229279 1 Pr gxyyz
111 -10.229273 1 Pr gxzzz 40 7.698492 1 Pr dxz
34 -3.400535 1 Pr dxz 53 -1.396185 1 Pr dyy
55 1.259549 1 Pr dzz 47 0.822147 1 Pr dyy
Vector 125 Occ=0.000000D+00 E= 1.117450D+01
MO Center= -1.6D-01, 3.7D-05, -1.3D-04, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.630312 1 Pr dxy 103 -10.527256 1 Pr gxxxy
45 -10.321168 1 Pr dxy 108 -10.296371 1 Pr gxyyy
110 -10.296350 1 Pr gxyzz 39 7.749960 1 Pr dxy
33 -3.423423 1 Pr dxy 54 -1.794285 1 Pr dyz
48 1.064169 1 Pr dyz 106 1.048105 1 Pr gxxyz
Vector 126 Occ=0.000000D+00 E= 1.126978D+01
MO Center= -1.5D-01, -2.6D-05, -1.8D-05, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 11.115894 1 Pr dxx 102 -7.033103 1 Pr gxxxx
44 -6.554553 1 Pr dxx 114 6.050557 1 Pr gyyzz
55 -5.910946 1 Pr dzz 53 -4.825390 1 Pr dyy
38 4.599629 1 Pr dxx 105 -4.065254 1 Pr gxxyy
107 -3.431273 1 Pr gxxzz 116 3.342021 1 Pr gzzzz
Vector 127 Occ=0.000000D+00 E= 1.272958D+01
MO Center= 1.7D+00, -2.0D-08, 1.4D-07, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.228600 2 N s 126 5.401527 2 N s
134 -3.194812 2 N dxx 137 -3.209816 2 N dyy
139 -3.209817 2 N dzz 143 -2.333731 2 N dyy
145 -2.333734 2 N dzz 140 -2.231815 2 N dxx
118 -1.853874 2 N s 130 -1.152371 2 N s
Vector 128 Occ=0.000000D+00 E= 1.837270D+01
MO Center= -1.6D-01, 2.9D-06, 2.5D-06, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 23.726174 1 Pr py 73 -17.803484 1 Pr fxxy
78 -17.805531 1 Pr fyyy 80 -17.805065 1 Pr fyzz
21 15.812190 1 Pr py 83 -10.869709 1 Pr fxxy
88 -10.864715 1 Pr fyyy 90 -10.865037 1 Pr fyzz
24 10.006253 1 Pr py 15 9.805672 1 Pr py
Vector 129 Occ=0.000000D+00 E= 1.838257D+01
MO Center= -1.6D-01, -5.8D-08, -4.9D-06, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 23.732018 1 Pr pz 74 -17.802414 1 Pr fxxz
79 -17.803850 1 Pr fyyz 81 -17.803387 1 Pr fzzz
22 15.800955 1 Pr pz 84 -10.863665 1 Pr fxxz
89 -10.859131 1 Pr fyyz 91 -10.859454 1 Pr fzzz
25 10.001591 1 Pr pz 16 9.805562 1 Pr pz
Vector 130 Occ=0.000000D+00 E= 1.846617D+01
MO Center= -1.6D-01, -3.4D-07, 3.3D-06, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 22.834575 1 Pr px 72 -18.139409 1 Pr fxxx
75 -18.138464 1 Pr fxyy 77 -18.138556 1 Pr fxzz
20 17.433991 1 Pr px 82 -12.267579 1 Pr fxxx
85 -12.260420 1 Pr fxyy 87 -12.260347 1 Pr fxzz
23 11.526990 1 Pr px 14 9.912644 1 Pr px
Vector 131 Occ=0.000000D+00 E= 2.460236D+01
MO Center= -1.5D-01, -4.9D-08, -3.4D-08, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 31.746860 1 Pr s 4 -21.523662 1 Pr s
32 -12.181347 1 Pr dxx 35 -12.140396 1 Pr dyy
37 -12.139845 1 Pr dzz 3 10.652193 1 Pr s
8 6.022362 1 Pr s 7 4.264070 1 Pr s
2 -4.168412 1 Pr s 44 -4.111526 1 Pr dxx
Vector 132 Occ=0.000000D+00 E= 4.945928D+01
MO Center= 1.7D+00, 1.7D-08, 3.3D-08, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.902505 2 N s 122 5.411961 2 N s
118 -4.331575 2 N s 117 2.612704 2 N s
137 -2.473331 2 N dyy 139 -2.473331 2 N dzz
134 -2.448951 2 N dxx 143 -2.357450 2 N dyy
145 -2.357451 2 N dzz 140 -2.313357 2 N dxx
Vector 133 Occ=0.000000D+00 E= 6.244744D+01
MO Center= -1.6D-01, 4.9D-06, 2.8D-07, r^2= 9.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 22.850817 1 Pr py 73 -10.457828 1 Pr fxxy
78 -10.458568 1 Pr fyyy 80 -10.458609 1 Pr fyzz
15 8.519589 1 Pr py 24 3.228167 1 Pr py
12 3.086260 1 Pr py 83 -2.649052 1 Pr fxxy
88 -2.647137 1 Pr fyyy 90 -2.647117 1 Pr fyzz
Vector 134 Occ=0.000000D+00 E= 6.245862D+01
MO Center= -1.6D-01, -3.8D-07, 8.5D-06, r^2= 9.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 22.846199 1 Pr pz 74 -10.455317 1 Pr fxxz
79 -10.456132 1 Pr fyyz 81 -10.456144 1 Pr fzzz
16 8.518024 1 Pr pz 25 3.227134 1 Pr pz
13 3.085660 1 Pr pz 84 -2.648119 1 Pr fxxz
89 -2.646167 1 Pr fyyz 91 -2.646162 1 Pr fzzz
Vector 135 Occ=0.000000D+00 E= 6.248717D+01
MO Center= -1.6D-01, -3.5D-06, -7.4D-06, r^2= 9.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 22.635931 1 Pr px 72 -10.602359 1 Pr fxxx
75 -10.602174 1 Pr fxyy 77 -10.602142 1 Pr fxzz
14 8.583563 1 Pr px 23 3.758916 1 Pr px
82 -3.130856 1 Pr fxxx 85 -3.127138 1 Pr fxyy
87 -3.127155 1 Pr fxzz 11 3.096731 1 Pr px
Vector 136 Occ=0.000000D+00 E= 8.662866D+01
MO Center= -1.6D-01, -8.1D-07, -1.3D-06, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 35.144570 1 Pr s 4 -28.919268 1 Pr s
3 20.935411 1 Pr s 32 -11.454555 1 Pr dxx
35 -11.439471 1 Pr dyy 37 -11.439445 1 Pr dzz
2 -9.495616 1 Pr s 8 4.271681 1 Pr s
7 4.196070 1 Pr s 44 -2.635133 1 Pr dxx
Vector 137 Occ=0.000000D+00 E= 1.004192D+02
MO Center= -1.6D-01, 3.2D-08, 4.5D-07, r^2= 4.8D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 8.368561 1 Pr s 5 7.687738 1 Pr s
4 -7.078735 1 Pr s 2 -5.038857 1 Pr s
32 -2.253444 1 Pr dxx 35 -2.251130 1 Pr dyy
37 -2.251124 1 Pr dzz 1 1.179134 1 Pr s
6 -1.115740 1 Pr s 8 0.846151 1 Pr s
Vector 138 Occ=0.000000D+00 E= 1.574115D+02
MO Center= -1.6D-01, 2.1D-07, 3.4D-07, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 36.508026 1 Pr px 14 -26.722101 1 Pr px
62 -24.282274 1 Pr fxxx 65 -24.282162 1 Pr fxyy
67 -24.282210 1 Pr fxzz 72 -15.482972 1 Pr fxxx
75 -15.483157 1 Pr fxyy 77 -15.483120 1 Pr fxzz
20 -9.608787 1 Pr px 19 7.288866 1 Pr pz
Vector 139 Occ=0.000000D+00 E= 1.574230D+02
MO Center= -1.6D-01, -2.1D-07, 2.9D-08, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 36.948286 1 Pr py 15 -27.043420 1 Pr py
63 -24.571696 1 Pr fxxy 68 -24.571765 1 Pr fyyy
70 -24.571744 1 Pr fyzz 73 -15.661610 1 Pr fxxy
78 -15.661588 1 Pr fyyy 80 -15.661604 1 Pr fyzz
21 -9.741034 1 Pr py 19 -5.426536 1 Pr pz
Vector 140 Occ=0.000000D+00 E= 1.574351D+02
MO Center= -1.6D-01, -2.4D-08, -1.9D-07, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 36.392336 1 Pr pz 16 -26.636206 1 Pr pz
64 -24.201835 1 Pr fxxz 69 -24.201834 1 Pr fyyz
71 -24.201830 1 Pr fzzz 74 -15.425956 1 Pr fxxz
79 -15.425988 1 Pr fyyz 81 -15.425991 1 Pr fzzz
22 -9.594315 1 Pr pz 17 -7.836552 1 Pr px
Vector 141 Occ=0.000000D+00 E= 2.467811D+02
MO Center= -1.6D-01, -3.3D-08, -4.2D-07, r^2= 3.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 21.421781 1 Pr s 5 21.363547 1 Pr s
4 -19.247726 1 Pr s 2 -11.835602 1 Pr s
32 -6.464706 1 Pr dxx 35 -6.456902 1 Pr dyy
37 -6.456890 1 Pr dzz 6 -2.708170 1 Pr s
8 2.555649 1 Pr s 7 2.379995 1 Pr s
Vector 142 Occ=0.000000D+00 E= 4.775638D+02
MO Center= -1.6D-01, 1.4D-09, -4.1D-08, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 22.942417 1 Pr s 5 17.098509 1 Pr s
2 -16.737245 1 Pr s 4 -15.767865 1 Pr s
32 -4.904982 1 Pr dxx 35 -4.899021 1 Pr dyy
37 -4.899021 1 Pr dzz 6 -3.186937 1 Pr s
8 2.090469 1 Pr s 7 1.799640 1 Pr s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 8 7 10 9 6
overlap 1.000 1.000 1.000 1.000 1.000 0.889 0.769 0.607 0.877 0.809
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 18 16 17 30 31
overlap 1.000 1.000 1.000 1.000 0.998 0.968 0.837 0.863 0.730 0.706
alpha 21 22 23 24 25 26 27 28 29 30
beta 19 23 24 22 20 21 25 26 27 28
overlap 0.993 0.855 0.833 0.838 0.872 0.855 0.946 0.910 0.977 0.979
alpha 31 32 33 34 35 36 37 38 39 40
beta 29 32 33 34 35 36 37 38 39 40
overlap 0.966 0.993 0.991 0.991 0.987 0.994 0.994 0.961 0.966 0.998
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 44 43 46 45 47 48 50 49
overlap 0.998 0.988 0.998 0.999 0.998 0.998 0.980 0.975 0.838 0.779
alpha 51 52 53 54 55 56 57 58 59 60
beta 52 51 53 54 56 55 57 58 59 60
overlap 0.786 0.846 0.980 0.978 0.952 0.951 0.998 0.998 0.996 0.999
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 65 64 66 67 68 69 71
overlap 0.998 0.999 0.998 1.000 1.000 0.998 0.998 0.848 0.848 0.999
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 73 72 75 74 76 78 77 79 80
overlap 0.999 0.991 0.992 0.995 0.994 0.997 0.995 0.995 0.998 1.000
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 89 90 86 87 88
overlap 1.000 0.999 0.999 0.995 0.995 0.771 0.798 0.999 0.831 0.809
alpha 91 92 93 94 95 96 97 98 99 100
beta 92 91 93 94 95 96 97 98 99 101
overlap 0.974 0.968 0.999 1.000 0.998 0.998 1.000 1.000 1.000 0.994
alpha 101 102 103 104 105 106 107 108 109 110
beta 100 103 102 104 105 107 106 109 108 110
overlap 0.996 0.997 0.997 0.997 1.000 1.000 1.000 0.739 0.739 1.000
alpha 111 112 113 114 115 116 117 118 119 120
beta 113 114 112 111 116 115 117 118 119 120
overlap 0.703 0.762 0.859 0.880 0.827 0.788 1.000 1.000 1.000 1.000
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 123 122 125 124 126 127 128 129 130
overlap 1.000 0.840 0.846 0.983 0.978 0.998 1.000 1.000 1.000 1.000
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 134 133 135 136 137 140 139 138
overlap 1.000 1.000 0.999 1.000 1.000 1.000 1.000 0.992 0.999 0.992
alpha 141 142
beta 141 142
overlap 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 6.0055 (Exact = 6.0000)
center of mass
--------------
x = 0.01044870 y = -0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 -0.000000000000 0.000000000000
-0.000000000000 155.286242205781 0.000000000000
0.000000000000 0.000000000000 155.286242205781
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -17.000000 38.000000
1 1 0 0 -1.262259 -7.022248 -7.084745 12.844734
1 0 1 0 0.001384 -0.000309 0.001693 -0.000000
1 0 0 1 0.000554 0.000332 0.000222 0.000000
2 2 0 0 -34.725976 -63.706672 -44.980882 73.961577
2 1 1 0 -0.000704 -0.004325 0.003622 0.000000
2 1 0 1 -0.013746 -0.016377 0.002630 -0.000000
2 0 2 0 -28.875693 -19.132925 -9.742767 0.000000
2 0 1 1 0.000948 0.001823 -0.000875 -0.000000
2 0 0 2 -28.893388 -19.160169 -9.733220 0.000000
Line search:
step= 1.00 grad=-6.9D-08 hess= 3.6D-08 energy= -571.714263 mode=accept
new step= 1.00 predicted energy= -571.714263
--------
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 Pr 59.0000 -0.16149214 -0.00000000 0.00000000
2 N 7.0000 1.68619957 0.00000000 -0.00000000
Atomic Mass
-----------
Pr 140.907400
N 14.003070
Effective nuclear repulsion energy (a.u.) 118.2828298488
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
4.2998087171 -0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=N1Pr1 charge=0 mult=5
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
Pr Def2-TZVP 27 116 10s7p5d4f1g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 38
Alpha electrons : 21
Beta electrons : 17
Charge : 0
Spin multiplicity: 5
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 145
number of shells: 38
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Pr 1.85 123 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
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.69293E-08
Largest S eigenvalue : 6.13418E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
9.69D-08 3.02D-06 6.13D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=N1Pr1 charge=0 mult=5
Time after variat. SCF: 2100.3
Time prior to 1st pass: 2100.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.22 62220668
Stack Space remaining (MW): 62.26 62257948
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -571.7142625589 -6.34D+02 5.95D-06 9.56D-08 2102.1
3.78D-06 7.69D-08
d= 0,ls=0.0,diis 2 -571.7142624239 1.35D-07 4.39D-06 4.53D-07 2103.8
3.05D-06 3.61D-07
Total DFT energy = -571.714262423941
One electron energy = -1088.449034449144
Coulomb energy = 493.845921359153
Exchange-Corr. energy = -39.259754847707
Nuclear repulsion energy = 62.148605513757
Numeric. integr. density = 38.000002915259
Total iterative time = 3.6s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.429769D+01
MO Center= 1.7D+00, 8.0D-08, -5.3D-09, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.558781 2 N s 118 0.458131 2 N s
126 0.038938 2 N s 122 0.026391 2 N s
Vector 2 Occ=1.000000D+00 E=-1.161338D+01
MO Center= -1.6D-01, 4.4D-06, 2.5D-06, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.107409 1 Pr s 4 -1.001682 1 Pr s
3 0.572720 1 Pr s 2 -0.200663 1 Pr s
7 0.162988 1 Pr s 6 0.081698 1 Pr s
8 0.074247 1 Pr s 55 -0.053580 1 Pr dzz
53 -0.053232 1 Pr dyy 50 -0.048959 1 Pr dxx
Vector 3 Occ=1.000000D+00 E=-8.349357D+00
MO Center= -1.6D-01, -1.1D-05, 2.2D-05, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.703448 1 Pr px 11 0.312585 1 Pr px
17 -0.102734 1 Pr px
Vector 4 Occ=1.000000D+00 E=-8.334466D+00
MO Center= -1.6D-01, 6.3D-07, -2.3D-05, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.700924 1 Pr py 12 0.311198 1 Pr py
18 -0.098506 1 Pr py 16 0.064961 1 Pr pz
13 0.028834 1 Pr pz
Vector 5 Occ=1.000000D+00 E=-8.328142D+00
MO Center= -1.6D-01, 9.1D-06, 6.8D-07, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.700962 1 Pr pz 13 0.311109 1 Pr pz
19 -0.098126 1 Pr pz 15 -0.064855 1 Pr py
12 -0.028793 1 Pr py
Vector 6 Occ=1.000000D+00 E=-4.433990D+00
MO Center= -1.6D-01, 9.4D-07, 6.2D-05, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.013472 1 Pr dxy 39 0.634554 1 Pr dxy
45 0.236769 1 Pr dxy 36 -0.172701 1 Pr dyz
42 -0.107705 1 Pr dyz 34 0.073290 1 Pr dxz
40 0.045906 1 Pr dxz 48 -0.040881 1 Pr dyz
Vector 7 Occ=1.000000D+00 E=-4.422927D+00
MO Center= -1.6D-01, -3.2D-05, -1.9D-04, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.929568 1 Pr dxz 40 0.583101 1 Pr dxz
37 0.247665 1 Pr dzz 46 0.217009 1 Pr dxz
35 -0.164616 1 Pr dyy 43 0.155039 1 Pr dzz
41 -0.102597 1 Pr dyy 32 -0.083837 1 Pr dxx
33 -0.068216 1 Pr dxy 49 0.058387 1 Pr dzz
Vector 8 Occ=1.000000D+00 E=-4.415307D+00
MO Center= -1.6D-01, -4.7D-05, 5.9D-05, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.506535 1 Pr dzz 32 -0.437611 1 Pr dxx
34 -0.368762 1 Pr dxz 43 0.318125 1 Pr dzz
38 -0.274539 1 Pr dxx 40 -0.231797 1 Pr dxz
36 -0.136080 1 Pr dyz 49 0.118378 1 Pr dzz
44 -0.100924 1 Pr dxx 46 -0.085735 1 Pr dxz
Vector 9 Occ=1.000000D+00 E=-4.412267D+00
MO Center= -1.6D-01, 6.0D-05, -2.4D-05, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.004893 1 Pr dyz 42 0.629998 1 Pr dyz
48 0.235771 1 Pr dyz 33 0.174126 1 Pr dxy
39 0.109627 1 Pr dxy 34 -0.086401 1 Pr dxz
37 0.063756 1 Pr dzz 40 -0.054333 1 Pr dxz
32 -0.048267 1 Pr dxx 45 0.040256 1 Pr dxy
Vector 10 Occ=1.000000D+00 E=-4.410116D+00
MO Center= -1.6D-01, 7.1D-06, 8.9D-05, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.566293 1 Pr dyy 32 -0.392286 1 Pr dxx
41 0.356221 1 Pr dyy 38 -0.246867 1 Pr dxx
34 0.220435 1 Pr dxz 37 -0.175634 1 Pr dzz
40 0.138854 1 Pr dxz 47 0.131714 1 Pr dyy
43 -0.109444 1 Pr dzz 44 -0.089988 1 Pr dxx
Vector 11 Occ=1.000000D+00 E=-1.614793D+00
MO Center= -1.5D-01, -8.5D-05, -5.0D-05, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.759773 1 Pr s 4 -0.530547 1 Pr s
8 -0.347451 1 Pr s 3 0.269944 1 Pr s
47 -0.194682 1 Pr dyy 44 -0.193705 1 Pr dxx
49 -0.193750 1 Pr dzz 50 -0.186473 1 Pr dxx
53 -0.171752 1 Pr dyy 55 -0.170353 1 Pr dzz
Vector 12 Occ=1.000000D+00 E=-9.583152D-01
MO Center= 2.2D-01, -6.5D-05, -6.6D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.428034 1 Pr px 14 0.363874 1 Pr px
20 0.350573 1 Pr px 122 0.242514 2 N s
11 0.128946 1 Pr px 126 0.114696 2 N s
26 0.103932 1 Pr px 17 0.101708 1 Pr px
118 -0.084909 2 N s 123 -0.081077 2 N px
Vector 13 Occ=1.000000D+00 E=-8.705152D-01
MO Center= -1.7D-01, 1.4D-04, 5.0D-04, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.538504 1 Pr py 21 0.459272 1 Pr py
15 0.428145 1 Pr py 12 0.150916 1 Pr py
27 0.114413 1 Pr py 18 0.102176 1 Pr py
25 0.049827 1 Pr pz 22 0.042502 1 Pr pz
16 0.039628 1 Pr pz 80 -0.027527 1 Pr fyzz
Vector 14 Occ=1.000000D+00 E=-8.680472D-01
MO Center= -1.6D-01, -1.6D-04, -5.5D-04, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.538995 1 Pr pz 22 0.458525 1 Pr pz
16 0.427684 1 Pr pz 13 0.150747 1 Pr pz
28 0.115044 1 Pr pz 19 0.101637 1 Pr pz
24 -0.049879 1 Pr py 21 -0.042426 1 Pr py
15 -0.039567 1 Pr py 81 -0.026718 1 Pr fzzz
Vector 15 Occ=1.000000D+00 E=-6.141922D-01
MO Center= 1.3D+00, 9.4D-05, 3.3D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.531636 2 N s 126 0.431218 2 N s
23 -0.289511 1 Pr px 20 -0.246656 1 Pr px
14 -0.216540 1 Pr px 118 -0.178717 2 N s
50 0.128820 1 Pr dxx 117 -0.115639 2 N s
5 0.107566 1 Pr s 53 -0.099679 1 Pr dyy
Vector 16 Occ=1.000000D+00 E=-2.840431D-01
MO Center= 1.1D+00, 6.2D-04, 6.7D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.386088 1 Pr dxx 123 -0.375729 2 N px
65 -0.324429 1 Pr fxyy 127 -0.297005 2 N px
119 -0.257031 2 N px 55 -0.231548 1 Pr dzz
53 -0.224175 1 Pr dyy 75 -0.203384 1 Pr fxyy
85 -0.199462 1 Pr fxyy 62 0.157128 1 Pr fxxx
Vector 17 Occ=1.000000D+00 E=-2.666395D-01
MO Center= 8.1D-01, -1.6D-02, -5.1D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.837997 1 Pr fxyz 70 0.536044 1 Pr fyzz
76 0.538460 1 Pr fxyz 63 -0.426707 1 Pr fxxy
86 0.421758 1 Pr fxyz 80 0.343988 1 Pr fyzz
51 -0.340114 1 Pr dxy 90 0.289268 1 Pr fyzz
124 -0.287934 2 N py 73 -0.278784 1 Pr fxxy
Vector 18 Occ=1.000000D+00 E=-2.647154D-01
MO Center= 9.0D-01, 1.5D-02, 5.8D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.435711 1 Pr fxyy 67 -0.404097 1 Pr fxzz
64 -0.383540 1 Pr fxxz 52 -0.358417 1 Pr dxz
125 -0.299696 2 N pz 75 0.280921 1 Pr fxyy
129 -0.263457 2 N pz 77 -0.259392 1 Pr fxzz
74 -0.251039 1 Pr fxxz 69 -0.240366 1 Pr fyyz
Vector 19 Occ=1.000000D+00 E=-2.503532D-01
MO Center= 2.1D-01, -4.5D-02, -5.6D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.746142 1 Pr fxyy 67 -0.669774 1 Pr fxzz
69 -0.545947 1 Pr fyyz 75 0.482639 1 Pr fxyy
66 -0.439118 1 Pr fxyz 77 -0.431641 1 Pr fxzz
85 0.374471 1 Pr fxyy 79 -0.352888 1 Pr fyyz
87 -0.346182 1 Pr fxzz 70 -0.325276 1 Pr fyzz
Vector 20 Occ=1.000000D+00 E=-2.490850D-01
MO Center= 2.7D-01, 4.6D-02, 4.8D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.242598 1 Pr fxyz 76 0.802070 1 Pr fxyz
70 0.690718 1 Pr fyzz 86 0.632723 1 Pr fxyz
80 0.444286 1 Pr fyzz 90 0.341081 1 Pr fyzz
51 0.310101 1 Pr dxy 96 0.292945 1 Pr fxyz
65 0.273277 1 Pr fxyy 67 -0.242768 1 Pr fxzz
Vector 21 Occ=1.000000D+00 E=-1.422160D-01
MO Center= -8.4D-01, -1.1D-03, -1.3D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.796413 1 Pr s 26 -0.333727 1 Pr px
10 0.298494 1 Pr s 8 -0.217364 1 Pr s
50 -0.218091 1 Pr dxx 5 0.210054 1 Pr s
29 -0.201225 1 Pr px 4 -0.147758 1 Pr s
56 -0.125656 1 Pr dxx 97 0.120325 1 Pr fxzz
Vector 22 Occ=0.000000D+00 E=-7.724609D-02
MO Center= -4.1D-01, -2.3D-03, -1.4D-02, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.699257 1 Pr fxzz 65 0.694579 1 Pr fxyy
62 -0.464984 1 Pr fxxx 77 0.458289 1 Pr fxzz
75 0.455065 1 Pr fxyy 126 -0.420604 2 N s
56 0.365009 1 Pr dxx 87 0.354923 1 Pr fxzz
85 0.352364 1 Pr fxyy 69 0.313937 1 Pr fyyz
Vector 23 Occ=0.000000D+00 E=-6.456523D-02
MO Center= -4.1D-01, -2.0D-03, 3.8D-02, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.107909 1 Pr fxxz 74 0.733761 1 Pr fxxz
84 0.606798 1 Pr fxxz 69 -0.540415 1 Pr fyyz
52 -0.462183 1 Pr dxz 58 -0.455024 1 Pr dxz
79 -0.359206 1 Pr fyyz 94 0.353016 1 Pr fxxz
89 -0.306898 1 Pr fyyz 65 0.232549 1 Pr fxyy
Vector 24 Occ=0.000000D+00 E=-6.021450D-02
MO Center= -4.4D-01, -6.8D-04, -2.5D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.076021 1 Pr fxxy 73 0.715063 1 Pr fxxy
83 0.591902 1 Pr fxxy 51 -0.484741 1 Pr dxy
57 -0.486071 1 Pr dxy 68 -0.387601 1 Pr fyyy
93 0.347141 1 Pr fxxy 78 -0.256608 1 Pr fyyy
88 -0.224326 1 Pr fyyy 66 0.215585 1 Pr fxyz
Vector 25 Occ=0.000000D+00 E=-5.026084D-02
MO Center= -2.2D-01, 1.3D-02, 8.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.046199 1 Pr dyz 60 1.031973 1 Pr dyz
36 -0.277740 1 Pr dyz 70 0.205244 1 Pr fyzz
106 -0.192557 1 Pr gxxyz 113 -0.178464 1 Pr gyyyz
115 -0.177566 1 Pr gyzzz 96 -0.165506 1 Pr fxyz
48 0.155593 1 Pr dyz 66 -0.154029 1 Pr fxyz
Vector 26 Occ=0.000000D+00 E=-5.003383D-02
MO Center= -2.0D-01, -8.7D-03, -7.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -0.529568 1 Pr dzz 53 0.522394 1 Pr dyy
61 -0.521266 1 Pr dzz 59 0.516770 1 Pr dyy
69 -0.175593 1 Pr fyyz 54 0.163657 1 Pr dyz
60 0.161507 1 Pr dyz 37 0.141048 1 Pr dzz
35 -0.138237 1 Pr dyy 79 -0.116446 1 Pr fyyz
Vector 27 Occ=0.000000D+00 E=-3.666747D-02
MO Center= -5.1D-01, 3.4D-03, 1.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.936503 1 Pr py 63 -0.356499 1 Pr fxxy
57 -0.329066 1 Pr dxy 24 -0.245606 1 Pr py
51 -0.234593 1 Pr dxy 73 -0.233101 1 Pr fxxy
83 -0.179662 1 Pr fxxy 21 -0.161228 1 Pr py
68 0.161378 1 Pr fyyy 93 -0.140240 1 Pr fxxy
Vector 28 Occ=0.000000D+00 E=-3.658313D-02
MO Center= -5.5D-01, -6.5D-03, 2.5D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.947492 1 Pr pz 58 -0.355886 1 Pr dxz
64 -0.304620 1 Pr fxxz 52 -0.257934 1 Pr dxz
25 -0.248599 1 Pr pz 69 0.231405 1 Pr fyyz
74 -0.197612 1 Pr fxxz 22 -0.163038 1 Pr pz
79 0.159920 1 Pr fyyz 84 -0.149409 1 Pr fxxz
Vector 29 Occ=0.000000D+00 E=-2.506616D-02
MO Center= -1.2D-01, 4.6D-03, -9.5D-02, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.387393 1 Pr fxyz 76 0.928614 1 Pr fxyz
70 -0.908081 1 Pr fyzz 86 0.777557 1 Pr fxyz
80 -0.609513 1 Pr fyzz 90 -0.517422 1 Pr fyzz
96 0.481187 1 Pr fxyz 100 -0.339527 1 Pr fyzz
68 0.232848 1 Pr fyyy 63 0.206541 1 Pr fxxy
Vector 30 Occ=0.000000D+00 E=-2.308507D-02
MO Center= -1.7D-01, -2.6D-03, 6.3D-02, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.901667 1 Pr fyyz 67 -0.662535 1 Pr fxzz
79 0.601646 1 Pr fyyz 65 0.518025 1 Pr fxyy
89 0.503393 1 Pr fyyz 77 -0.444327 1 Pr fxzz
9 0.380230 1 Pr s 87 -0.381093 1 Pr fxzz
71 -0.365172 1 Pr fzzz 75 0.346017 1 Pr fxyy
Vector 31 Occ=0.000000D+00 E=-9.375421D-03
MO Center= -1.1D+00, 3.0D-04, 4.2D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.905824 1 Pr s 130 -1.750697 2 N s
29 1.505086 1 Pr px 26 0.564640 1 Pr px
10 -0.547371 1 Pr s 126 0.365012 2 N s
56 -0.336577 1 Pr dxx 59 -0.291783 1 Pr dyy
67 0.285819 1 Pr fxzz 61 -0.278069 1 Pr dzz
Vector 32 Occ=0.000000D+00 E= 2.469098D-02
MO Center= 3.3D-01, -7.1D-04, 2.7D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 6.869743 1 Pr s 10 -3.124753 1 Pr s
59 -1.232394 1 Pr dyy 61 -1.232094 1 Pr dzz
56 -1.225720 1 Pr dxx 50 -0.582847 1 Pr dxx
53 -0.398995 1 Pr dyy 55 -0.397949 1 Pr dzz
8 -0.369148 1 Pr s 29 -0.324278 1 Pr px
Vector 33 Occ=0.000000D+00 E= 5.911088D-02
MO Center= 2.3D-01, 6.8D-03, 1.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.135653 1 Pr dxy 51 0.907246 1 Pr dxy
30 0.868155 1 Pr py 27 -0.807718 1 Pr py
63 0.462584 1 Pr fxxy 132 -0.428892 2 N py
83 0.408742 1 Pr fxxy 100 0.383051 1 Pr fyzz
98 0.369058 1 Pr fyyy 128 -0.352802 2 N py
Vector 34 Occ=0.000000D+00 E= 5.981013D-02
MO Center= 2.2D-01, -6.0D-03, -1.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.148197 1 Pr dxz 52 0.908072 1 Pr dxz
31 0.866881 1 Pr pz 28 -0.817025 1 Pr pz
64 0.452826 1 Pr fxxz 133 -0.425764 2 N pz
84 0.404158 1 Pr fxxz 99 0.378068 1 Pr fyyz
101 0.378530 1 Pr fzzz 129 -0.354465 2 N pz
Vector 35 Occ=0.000000D+00 E= 8.941499D-02
MO Center= 7.4D-01, 4.8D-04, 2.3D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.247890 1 Pr s 130 -3.807119 2 N s
131 2.105116 2 N px 26 1.970738 1 Pr px
29 1.523507 1 Pr px 126 -1.059325 2 N s
56 1.050126 1 Pr dxx 10 -1.008141 1 Pr s
97 -0.581660 1 Pr fxzz 95 -0.571109 1 Pr fxyy
Vector 36 Occ=0.000000D+00 E= 1.512166D-01
MO Center= 1.9D+00, 5.6D-04, 1.1D-05, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.774391 2 N py 27 -0.853479 1 Pr py
30 -0.719264 1 Pr py 128 -0.512578 2 N py
93 0.453203 1 Pr fxxy 100 0.378939 1 Pr fyzz
98 0.374008 1 Pr fyyy 51 -0.345002 1 Pr dxy
57 -0.274402 1 Pr dxy 83 0.219521 1 Pr fxxy
Vector 37 Occ=0.000000D+00 E= 1.513562D-01
MO Center= 1.9D+00, 3.8D-05, -9.5D-05, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.776932 2 N pz 28 -0.840818 1 Pr pz
31 -0.724126 1 Pr pz 129 -0.511581 2 N pz
94 0.447153 1 Pr fxxz 101 0.370443 1 Pr fzzz
99 0.368479 1 Pr fyyz 52 -0.346136 1 Pr dxz
58 -0.281435 1 Pr dxz 84 0.216275 1 Pr fxxz
Vector 38 Occ=0.000000D+00 E= 1.648439D-01
MO Center= 8.9D-01, -1.9D-04, 5.4D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 7.475612 1 Pr s 130 -5.655658 2 N s
29 2.252398 1 Pr px 126 1.732138 2 N s
59 -1.574826 1 Pr dyy 61 -1.574127 1 Pr dzz
127 0.790692 2 N px 56 -0.487236 1 Pr dxx
53 -0.411117 1 Pr dyy 55 -0.411359 1 Pr dzz
Vector 39 Occ=0.000000D+00 E= 1.894755D-01
MO Center= 1.3D+00, -1.4D-03, -3.7D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.527029 1 Pr s 130 3.976070 2 N s
59 -3.587876 1 Pr dyy 61 -3.588130 1 Pr dzz
126 -3.004375 2 N s 56 -2.576200 1 Pr dxx
131 -2.288003 2 N px 10 -1.951930 1 Pr s
26 -1.108083 1 Pr px 53 -0.931906 1 Pr dyy
Vector 40 Occ=0.000000D+00 E= 1.963216D-01
MO Center= -7.8D-02, 1.5D-03, 1.2D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.234252 1 Pr py 93 -2.731255 1 Pr fxxy
98 -2.617412 1 Pr fyyy 100 -2.614185 1 Pr fyzz
30 -1.228128 1 Pr py 88 -1.158797 1 Pr fyyy
90 -1.155391 1 Pr fyzz 83 -1.088304 1 Pr fxxy
18 -0.742248 1 Pr py 28 0.622748 1 Pr pz
Vector 41 Occ=0.000000D+00 E= 1.968150D-01
MO Center= -7.4D-02, -6.1D-04, 2.2D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 6.242029 1 Pr pz 94 -2.736514 1 Pr fxxz
99 -2.620737 1 Pr fyyz 101 -2.620602 1 Pr fzzz
31 -1.224727 1 Pr pz 89 -1.160671 1 Pr fyyz
91 -1.159252 1 Pr fzzz 84 -1.090668 1 Pr fxxz
19 -0.742804 1 Pr pz 27 -0.623218 1 Pr py
Vector 42 Occ=0.000000D+00 E= 2.206383D-01
MO Center= -5.3D-01, -1.0D-05, -9.9D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 17.730154 1 Pr s 56 -4.396714 1 Pr dxx
26 4.331359 1 Pr px 130 -3.956172 2 N s
59 -3.757975 1 Pr dyy 61 -3.757633 1 Pr dzz
10 -3.085165 1 Pr s 131 2.176478 2 N px
126 1.720046 2 N s 95 -1.693100 1 Pr fxyy
Vector 43 Occ=0.000000D+00 E= 3.299146D-01
MO Center= -1.7D-01, 1.5D-04, 2.5D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.953249 1 Pr dyy 61 -0.953951 1 Pr dzz
112 -0.508055 1 Pr gyyyy 116 0.507242 1 Pr gzzzz
105 -0.501876 1 Pr gxxyy 107 0.499035 1 Pr gxxzz
47 -0.320495 1 Pr dyy 49 0.320739 1 Pr dzz
35 0.154373 1 Pr dyy 37 -0.154288 1 Pr dzz
Vector 44 Occ=0.000000D+00 E= 3.299767D-01
MO Center= -1.7D-01, 2.2D-04, -3.5D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.907036 1 Pr dyz 113 -1.015660 1 Pr gyyyz
115 -1.016882 1 Pr gyzzz 106 -0.996753 1 Pr gxxyz
48 -0.641272 1 Pr dyz 36 0.308640 1 Pr dyz
42 0.272673 1 Pr dyz 54 -0.267081 1 Pr dyz
96 -0.057640 1 Pr fxyz 61 0.025497 1 Pr dzz
Vector 45 Occ=0.000000D+00 E= 3.880449D-01
MO Center= -6.0D-02, 5.6D-04, 7.4D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.777834 1 Pr dxy 132 -1.043693 2 N py
108 -1.034801 1 Pr gxyyy 110 -1.027925 1 Pr gxyzz
103 -0.860127 1 Pr gxxxy 27 0.826817 1 Pr py
45 -0.610770 1 Pr dxy 30 0.501127 1 Pr py
51 -0.295699 1 Pr dxy 33 0.288808 1 Pr dxy
Vector 46 Occ=0.000000D+00 E= 3.892782D-01
MO Center= -6.1D-02, -2.4D-04, 3.5D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.774070 1 Pr dxz 109 -1.037195 1 Pr gxyyz
111 -1.035960 1 Pr gxzzz 133 -1.040684 2 N pz
104 -0.866875 1 Pr gxxxz 28 0.818429 1 Pr pz
46 -0.611722 1 Pr dxz 31 0.500466 1 Pr pz
52 -0.293950 1 Pr dxz 34 0.288985 1 Pr dxz
Vector 47 Occ=0.000000D+00 E= 3.982444D-01
MO Center= -1.6D-01, 3.3D-04, 3.1D-04, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 10.776671 1 Pr px 130 -8.784041 2 N s
56 4.704872 1 Pr dxx 126 -4.142330 2 N s
9 4.008158 1 Pr s 95 -3.210881 1 Pr fxyy
97 -3.218710 1 Pr fxzz 131 3.098600 2 N px
92 -2.373223 1 Pr fxxx 29 1.859254 1 Pr px
Vector 48 Occ=0.000000D+00 E= 4.345353D-01
MO Center= 7.2D-01, -8.7D-04, -2.4D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.754367 1 Pr px 130 -5.244529 2 N s
92 -4.142034 1 Pr fxxx 97 -3.289041 1 Pr fxzz
95 -3.256303 1 Pr fxyy 56 2.945709 1 Pr dxx
9 -2.650508 1 Pr s 59 2.435977 1 Pr dyy
61 2.436391 1 Pr dzz 131 2.431811 2 N px
Vector 49 Occ=0.000000D+00 E= 5.836045D-01
MO Center= -6.4D-02, -7.5D-04, 6.8D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.763800 1 Pr fxyy 97 -1.680595 1 Pr fxzz
99 -1.028244 1 Pr fyyz 67 0.415152 1 Pr fxzz
65 -0.408278 1 Pr fxyy 101 0.371940 1 Pr fzzz
87 0.272929 1 Pr fxzz 85 -0.247429 1 Pr fxyy
69 0.231158 1 Pr fyyz 77 0.169402 1 Pr fxzz
Vector 50 Occ=0.000000D+00 E= 5.847922D-01
MO Center= -7.3D-02, 1.3D-04, -8.1D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.286018 1 Pr fxyz 100 1.272357 1 Pr fyzz
66 -0.791963 1 Pr fxyz 86 -0.503771 1 Pr fxyz
98 -0.385909 1 Pr fyyy 76 -0.320774 1 Pr fxyz
70 -0.276217 1 Pr fyzz 144 0.201818 2 N dyz
90 -0.168659 1 Pr fyzz 106 -0.118879 1 Pr gxxyz
Vector 51 Occ=0.000000D+00 E= 6.079282D-01
MO Center= -1.4D-01, 8.7D-04, 1.7D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.098636 1 Pr fyzz 96 -1.907151 1 Pr fxyz
98 -0.707611 1 Pr fyyy 70 -0.534133 1 Pr fyzz
66 0.525251 1 Pr fxyz 86 0.373133 1 Pr fxyz
90 -0.374462 1 Pr fyzz 76 0.238699 1 Pr fxyz
80 -0.230305 1 Pr fyzz 68 0.178706 1 Pr fyyy
Vector 52 Occ=0.000000D+00 E= 6.092430D-01
MO Center= -1.5D-01, -7.0D-04, -9.9D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.221500 1 Pr fyyz 95 0.841044 1 Pr fxyy
97 -0.762008 1 Pr fxzz 101 -0.724261 1 Pr fzzz
69 -0.565366 1 Pr fyyz 89 -0.392736 1 Pr fyyz
79 -0.243658 1 Pr fyyz 96 0.244551 1 Pr fxyz
67 0.224034 1 Pr fxzz 65 -0.219645 1 Pr fxyy
Vector 53 Occ=0.000000D+00 E= 6.774133D-01
MO Center= -2.7D-01, -7.5D-04, -1.2D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 11.645350 1 Pr s 56 -5.294336 1 Pr dxx
126 3.918412 2 N s 59 -3.761665 1 Pr dyy
61 -3.761263 1 Pr dzz 92 -2.820938 1 Pr fxxx
127 -2.602640 2 N px 8 -1.829230 1 Pr s
10 -1.683665 1 Pr s 53 -1.300836 1 Pr dyy
Vector 54 Occ=0.000000D+00 E= 7.045970D-01
MO Center= 1.7D+00, 2.0D-04, -6.0D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.169570 2 N s 130 -5.334069 2 N s
9 5.261123 1 Pr s 122 -3.459488 2 N s
140 -1.920096 2 N dxx 143 -1.753709 2 N dyy
145 -1.753381 2 N dzz 29 1.171506 1 Pr px
59 -1.103080 1 Pr dyy 61 -1.103075 1 Pr dzz
Vector 55 Occ=0.000000D+00 E= 7.179033D-01
MO Center= -7.2D-02, 3.4D-03, -2.1D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.225080 1 Pr fxxz 58 0.916475 1 Pr dxz
93 0.763703 1 Pr fxxy 64 -0.591434 1 Pr fxxz
129 -0.559170 2 N pz 25 -0.491020 1 Pr pz
89 0.372986 1 Pr fyyz 91 0.365880 1 Pr fzzz
104 -0.353377 1 Pr gxxxz 28 -0.290550 1 Pr pz
Vector 56 Occ=0.000000D+00 E= 7.182513D-01
MO Center= -7.3D-02, -2.2D-03, 6.1D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.230761 1 Pr fxxy 57 0.915424 1 Pr dxy
94 -0.764380 1 Pr fxxz 63 -0.591801 1 Pr fxxy
128 -0.558556 2 N py 24 -0.493676 1 Pr py
88 0.375217 1 Pr fyyy 90 0.356963 1 Pr fyzz
103 -0.351830 1 Pr gxxxy 27 -0.300198 1 Pr py
Vector 57 Occ=0.000000D+00 E= 7.553861D-01
MO Center= 1.1D-01, 3.1D-04, 5.7D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 9.665197 1 Pr py 98 -6.324220 1 Pr fyyy
100 -6.322392 1 Pr fyzz 93 -6.027672 1 Pr fxxy
24 3.382071 1 Pr py 83 -3.094472 1 Pr fxxy
88 -3.053839 1 Pr fyyy 90 -3.055524 1 Pr fyzz
21 2.471463 1 Pr py 18 -1.797659 1 Pr py
Vector 58 Occ=0.000000D+00 E= 7.561726D-01
MO Center= 1.1D-01, -1.1D-04, -1.0D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 9.656650 1 Pr pz 99 -6.318935 1 Pr fyyz
101 -6.320459 1 Pr fzzz 94 -6.028313 1 Pr fxxz
25 3.386563 1 Pr pz 84 -3.094443 1 Pr fxxz
89 -3.054207 1 Pr fyyz 91 -3.054527 1 Pr fzzz
22 2.470686 1 Pr pz 19 -1.798362 1 Pr pz
Vector 59 Occ=0.000000D+00 E= 8.143136D-01
MO Center= 1.2D+00, -2.8D-04, -5.1D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.196527 2 N s 127 -3.180770 2 N px
95 -2.361560 1 Pr fxyy 97 -2.366858 1 Pr fxzz
92 -2.258161 1 Pr fxxx 9 2.128864 1 Pr s
26 1.709992 1 Pr px 122 -1.666026 2 N s
102 -1.271953 1 Pr gxxxx 130 -1.255008 2 N s
Vector 60 Occ=0.000000D+00 E= 8.338898D-01
MO Center= 1.6D+00, -6.4D-06, -3.9D-04, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.088756 1 Pr py 98 -1.932223 1 Pr fyyy
100 -1.930141 1 Pr fyzz 128 -1.913948 2 N py
93 -1.088109 1 Pr fxxy 132 0.898520 2 N py
124 0.833578 2 N py 83 -0.818219 1 Pr fxxy
88 -0.771823 1 Pr fyyy 90 -0.773343 1 Pr fyzz
Vector 61 Occ=0.000000D+00 E= 8.340286D-01
MO Center= 1.6D+00, 5.9D-05, 7.5D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 3.116909 1 Pr pz 99 -1.950906 1 Pr fyyz
101 -1.950373 1 Pr fzzz 129 -1.912562 2 N pz
94 -1.107477 1 Pr fxxz 133 0.897460 2 N pz
125 0.832996 2 N pz 84 -0.827889 1 Pr fxxz
89 -0.781309 1 Pr fyyz 91 -0.781954 1 Pr fzzz
Vector 62 Occ=0.000000D+00 E= 9.695690D-01
MO Center= 1.0D-01, -1.1D-04, -1.5D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 21.612358 1 Pr px 95 -10.458646 1 Pr fxyy
97 -10.468137 1 Pr fxzz 130 -8.393132 2 N s
92 -7.303922 1 Pr fxxx 126 -6.973530 2 N s
56 5.388475 1 Pr dxx 82 -3.106586 1 Pr fxxx
85 -3.021262 1 Pr fxyy 87 -3.013086 1 Pr fxzz
Vector 63 Occ=0.000000D+00 E= 1.017382D+00
MO Center= -1.9D-01, 1.9D-06, 6.8D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -5.059871 1 Pr fxxx 26 4.725966 1 Pr px
126 2.765606 2 N s 23 2.546032 1 Pr px
95 -2.520435 1 Pr fxyy 97 -2.517056 1 Pr fxzz
85 -2.116668 1 Pr fxyy 87 -2.122401 1 Pr fxzz
82 -1.746711 1 Pr fxxx 20 1.237504 1 Pr px
Vector 64 Occ=0.000000D+00 E= 1.096387D+00
MO Center= 1.1D+00, -2.4D-04, 1.9D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -1.281668 1 Pr gxxzz 105 1.272860 1 Pr gxxyy
143 0.759894 2 N dyy 145 -0.761808 2 N dzz
97 0.730277 1 Pr fxzz 95 -0.703055 1 Pr fxyy
106 0.201715 1 Pr gxxyz 53 -0.187914 1 Pr dyy
55 0.188320 1 Pr dzz 59 -0.125906 1 Pr dyy
Vector 65 Occ=0.000000D+00 E= 1.096609D+00
MO Center= 1.1D+00, 1.9D-04, -1.8D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.554438 1 Pr gxxyz 144 1.521903 2 N dyz
96 -1.438908 1 Pr fxyz 54 -0.378067 1 Pr dyz
60 -0.252375 1 Pr dyz 66 0.222631 1 Pr fxyz
115 -0.118538 1 Pr gyzzz 113 -0.112108 1 Pr gyyyz
105 -0.101084 1 Pr gxxyy 107 0.100720 1 Pr gxxzz
Vector 66 Occ=0.000000D+00 E= 1.332564D+00
MO Center= 7.5D-01, 5.4D-05, 8.7D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -2.064412 1 Pr gxxxy 93 2.026727 1 Pr fxxy
141 1.579916 2 N dxy 51 1.537269 1 Pr dxy
128 -0.799268 2 N py 57 0.694930 1 Pr dxy
24 -0.569678 1 Pr py 27 -0.413868 1 Pr py
88 0.405950 1 Pr fyyy 90 0.407714 1 Pr fyzz
Vector 67 Occ=0.000000D+00 E= 1.333114D+00
MO Center= 7.5D-01, -3.9D-05, -8.8D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -2.049539 1 Pr gxxxz 94 2.026957 1 Pr fxxz
142 1.580337 2 N dxz 52 1.519933 1 Pr dxz
129 -0.800014 2 N pz 58 0.690709 1 Pr dxz
25 -0.568221 1 Pr pz 28 -0.413395 1 Pr pz
89 0.405456 1 Pr fyyz 91 0.405951 1 Pr fzzz
Vector 68 Occ=0.000000D+00 E= 1.441016D+00
MO Center= -1.6D-01, 2.9D-04, 2.2D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.952614 1 Pr gyyyz 115 -2.947715 1 Pr gyzzz
114 -0.293197 1 Pr gyyzz 112 0.055527 1 Pr gyyyy
116 0.055501 1 Pr gzzzz 93 0.053554 1 Pr fxxy
109 0.049443 1 Pr gxyyz 110 -0.046327 1 Pr gxyzz
141 0.043259 2 N dxy 8 0.034874 1 Pr s
Vector 69 Occ=0.000000D+00 E= 1.441052D+00
MO Center= -1.6D-01, 1.9D-04, -2.8D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.265627 1 Pr gyyzz 116 -0.826349 1 Pr gzzzz
112 -0.807186 1 Pr gyyyy 8 -0.509802 1 Pr s
55 0.263738 1 Pr dzz 50 0.260261 1 Pr dxx
53 0.242296 1 Pr dyy 115 -0.206392 1 Pr gyzzz
7 -0.198744 1 Pr s 113 0.198306 1 Pr gyyyz
Vector 70 Occ=0.000000D+00 E= 1.447608D+00
MO Center= -1.5D-01, 2.7D-04, 1.5D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 6.262658 1 Pr gxyzz 108 -2.069831 1 Pr gxyyy
109 0.528143 1 Pr gxyyz 54 0.190397 1 Pr dyz
115 -0.184269 1 Pr gyzzz 111 -0.174729 1 Pr gxzzz
113 -0.147128 1 Pr gyyyz 106 -0.075117 1 Pr gxxyz
100 0.047918 1 Pr fyzz 48 -0.032080 1 Pr dyz
Vector 71 Occ=0.000000D+00 E= 1.448272D+00
MO Center= -1.5D-01, -7.4D-04, -2.0D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.253874 1 Pr gxyyz 111 -2.078428 1 Pr gxzzz
110 -0.530098 1 Pr gxyzz 108 0.172114 1 Pr gxyyy
53 -0.101788 1 Pr dyy 55 0.092612 1 Pr dzz
112 0.088427 1 Pr gyyyy 116 -0.082021 1 Pr gzzzz
115 0.054357 1 Pr gyzzz 99 0.048816 1 Pr fyyz
Vector 72 Occ=0.000000D+00 E= 1.545696D+00
MO Center= -1.4D-01, -2.1D-04, 1.2D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.394340 1 Pr dyy 55 -4.350730 1 Pr dzz
112 -3.584287 1 Pr gyyyy 116 3.541077 1 Pr gzzzz
107 2.085705 1 Pr gxxzz 105 -2.003980 1 Pr gxxyy
47 -0.668858 1 Pr dyy 49 0.665612 1 Pr dzz
54 0.617298 1 Pr dyz 113 -0.503578 1 Pr gyyyz
Vector 73 Occ=0.000000D+00 E= 1.546131D+00
MO Center= -1.4D-01, 3.5D-04, -1.4D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.768950 1 Pr dyz 113 -7.138744 1 Pr gyyyz
115 -7.134302 1 Pr gyzzz 106 -4.147496 1 Pr gxxyz
48 -1.338033 1 Pr dyz 60 0.960298 1 Pr dyz
36 -0.608575 1 Pr dyz 108 0.356530 1 Pr gxyyy
51 -0.325242 1 Pr dxy 55 0.311668 1 Pr dzz
Vector 74 Occ=0.000000D+00 E= 1.572227D+00
MO Center= -1.3D-01, 5.5D-04, 2.1D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.053683 1 Pr dxy 108 -7.478294 1 Pr gxyyy
110 -7.474241 1 Pr gxyzz 103 -4.454225 1 Pr gxxxy
57 1.442906 1 Pr dxy 45 -1.208121 1 Pr dxy
52 0.807249 1 Pr dxz 109 -0.749410 1 Pr gxyyz
111 -0.749568 1 Pr gxzzz 33 -0.569463 1 Pr dxy
Vector 75 Occ=0.000000D+00 E= 1.573851D+00
MO Center= -1.3D-01, -5.0D-04, -2.1D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.059357 1 Pr dxz 109 -7.470261 1 Pr gxyyz
111 -7.483113 1 Pr gxzzz 104 -4.449152 1 Pr gxxxz
58 1.444197 1 Pr dxz 46 -1.209824 1 Pr dxz
51 -0.807770 1 Pr dxy 108 0.749244 1 Pr gxyyy
110 0.750818 1 Pr gxyzz 34 -0.568992 1 Pr dxz
Vector 76 Occ=0.000000D+00 E= 1.579844D+00
MO Center= 1.6D-01, -7.5D-05, -6.8D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.293962 1 Pr dxx 114 3.199271 1 Pr gyyzz
105 -2.937503 1 Pr gxxyy 107 -2.814536 1 Pr gxxzz
55 -1.781173 1 Pr dzz 116 1.658632 1 Pr gzzzz
53 -1.639557 1 Pr dyy 130 -1.636232 2 N s
92 1.606109 1 Pr fxxx 112 1.553241 1 Pr gyyyy
Vector 77 Occ=0.000000D+00 E= 1.606934D+00
MO Center= 2.8D-01, -2.2D-04, 3.3D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -4.460758 1 Pr gxxzz 105 4.423484 1 Pr gxxyy
53 -1.867649 1 Pr dyy 55 1.847030 1 Pr dzz
112 0.940221 1 Pr gyyyy 116 -0.918366 1 Pr gzzzz
145 0.517590 2 N dzz 143 -0.508305 2 N dyy
106 0.474917 1 Pr gxxyz 97 -0.379683 1 Pr fxzz
Vector 78 Occ=0.000000D+00 E= 1.607171D+00
MO Center= 2.8D-01, 2.7D-04, -3.1D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 8.857659 1 Pr gxxyz 54 -3.654746 1 Pr dyz
115 1.822228 1 Pr gyzzz 113 1.798860 1 Pr gyyyz
144 -1.027887 2 N dyz 96 0.752614 1 Pr fxyz
48 0.566543 1 Pr dyz 36 0.245978 1 Pr dyz
60 -0.243979 1 Pr dyz 105 -0.236716 1 Pr gxxyy
Vector 79 Occ=0.000000D+00 E= 1.756641D+00
MO Center= 7.8D-01, -4.7D-05, 1.3D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.264351 2 N s 127 -4.902279 2 N px
9 4.590736 1 Pr s 92 -3.547075 1 Pr fxxx
102 -3.291537 1 Pr gxxxx 56 -3.110419 1 Pr dxx
107 -3.070297 1 Pr gxxzz 105 -3.054299 1 Pr gxxyy
122 -2.234841 2 N s 53 -1.949551 1 Pr dyy
Vector 80 Occ=0.000000D+00 E= 1.929137D+00
MO Center= -1.8D-01, 5.5D-06, -4.0D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.323790 1 Pr py 27 9.098400 1 Pr py
93 -8.081284 1 Pr fxxy 83 -7.947066 1 Pr fxxy
88 -7.954326 1 Pr fyyy 90 -7.952385 1 Pr fyzz
98 -7.933963 1 Pr fyyy 100 -7.934934 1 Pr fyzz
18 -4.908205 1 Pr py 21 3.627045 1 Pr py
Vector 81 Occ=0.000000D+00 E= 1.930413D+00
MO Center= -1.8D-01, 7.2D-06, -1.7D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 14.328494 1 Pr pz 28 9.095238 1 Pr pz
94 -8.085758 1 Pr fxxz 84 -7.945991 1 Pr fxxz
89 -7.958710 1 Pr fyyz 91 -7.958294 1 Pr fzzz
99 -7.931848 1 Pr fyyz 101 -7.932006 1 Pr fzzz
19 -4.909423 1 Pr pz 22 3.629761 1 Pr pz
Vector 82 Occ=0.000000D+00 E= 2.052305D+00
MO Center= 7.8D-01, 1.4D-03, 2.2D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 8.008284 1 Pr gxxxy 51 -5.117581 1 Pr dxy
93 2.606553 1 Pr fxxy 141 2.489574 2 N dxy
108 2.278956 1 Pr gxyyy 110 2.273068 1 Pr gxyzz
128 -1.463024 2 N py 45 0.921728 1 Pr dxy
24 0.804833 1 Pr py 104 0.762939 1 Pr gxxxz
Vector 83 Occ=0.000000D+00 E= 2.053175D+00
MO Center= 7.8D-01, -5.1D-04, -8.5D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 8.019842 1 Pr gxxxz 52 -5.140398 1 Pr dxz
94 2.596813 1 Pr fxxz 142 2.487200 2 N dxz
109 2.297019 1 Pr gxyyz 111 2.294430 1 Pr gxzzz
129 -1.461587 2 N pz 46 0.925808 1 Pr dxz
25 0.814455 1 Pr pz 103 -0.763934 1 Pr gxxxy
Vector 84 Occ=0.000000D+00 E= 2.064798D+00
MO Center= 1.1D+00, -6.2D-04, -6.1D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.983301 2 N s 92 4.133086 1 Pr fxxx
102 3.590656 1 Pr gxxxx 26 -2.874555 1 Pr px
140 -2.759187 2 N dxx 143 -2.714010 2 N dyy
145 -2.714964 2 N dzz 122 -2.641062 2 N s
23 -2.627226 1 Pr px 50 -2.623891 1 Pr dxx
Vector 85 Occ=0.000000D+00 E= 2.121737D+00
MO Center= 2.7D-01, -2.3D-05, -5.6D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 17.770716 1 Pr px 23 14.280380 1 Pr px
95 -11.821817 1 Pr fxyy 97 -11.799568 1 Pr fxzz
92 -9.784148 1 Pr fxxx 82 -8.648676 1 Pr fxxx
87 -7.884483 1 Pr fxzz 85 -7.844217 1 Pr fxyy
130 -5.953592 2 N s 17 -5.011680 1 Pr px
Vector 86 Occ=0.000000D+00 E= 2.197399D+00
MO Center= -1.6D-01, 4.8D-03, 3.6D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.856726 1 Pr fxyz 90 2.550792 1 Pr fyzz
96 -1.517878 1 Pr fxyz 100 -1.287531 1 Pr fyzz
66 -0.931885 1 Pr fxyz 70 -0.847933 1 Pr fyzz
88 -0.766535 1 Pr fyyy 76 -0.762556 1 Pr fxyz
80 -0.706402 1 Pr fyzz 85 -0.432588 1 Pr fxyy
Vector 87 Occ=0.000000D+00 E= 2.199378D+00
MO Center= -1.6D-01, -5.3D-03, -4.8D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.219378 1 Pr fyyz 85 -1.681592 1 Pr fxyy
87 1.639528 1 Pr fxzz 99 -1.069779 1 Pr fyyz
97 -0.898845 1 Pr fxzz 95 0.864199 1 Pr fxyy
86 -0.822446 1 Pr fxyz 91 -0.801867 1 Pr fzzz
69 -0.741271 1 Pr fyyz 79 -0.620184 1 Pr fyyz
Vector 88 Occ=0.000000D+00 E= 2.211384D+00
MO Center= 6.1D-01, -2.4D-04, -6.9D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.336338 2 N s 26 -5.768645 1 Pr px
23 -5.367681 1 Pr px 102 -4.233537 1 Pr gxxxx
97 3.928268 1 Pr fxzz 95 3.886750 1 Pr fxyy
9 3.174507 1 Pr s 114 3.049317 1 Pr gyyzz
82 2.833205 1 Pr fxxx 85 2.818538 1 Pr fxyy
Vector 89 Occ=0.000000D+00 E= 2.240380D+00
MO Center= -1.6D-01, -1.0D-04, 1.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.166276 1 Pr fyyz 85 1.912768 1 Pr fxyy
87 -1.817001 1 Pr fxzz 99 -1.087203 1 Pr fyyz
95 -0.984646 1 Pr fxyy 97 0.964561 1 Pr fxzz
69 -0.732421 1 Pr fyyz 79 -0.635146 1 Pr fyyz
91 -0.627333 1 Pr fzzz 65 -0.622318 1 Pr fxyy
Vector 90 Occ=0.000000D+00 E= 2.241861D+00
MO Center= -1.7D-01, 5.6D-04, -1.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.094002 1 Pr fxyz 96 -2.138425 1 Pr fxyz
90 -1.752108 1 Pr fyzz 66 -1.360659 1 Pr fxyz
76 -1.162443 1 Pr fxyz 100 0.818459 1 Pr fyzz
88 0.680502 1 Pr fyyy 70 0.594692 1 Pr fyzz
80 0.518400 1 Pr fyzz 106 -0.398655 1 Pr gxxyz
Vector 91 Occ=0.000000D+00 E= 2.292839D+00
MO Center= -2.2D-01, 8.0D-04, -4.6D-03, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.397628 1 Pr fxxz 94 -2.343487 1 Pr fxxz
104 -1.510690 1 Pr gxxxz 64 -1.039566 1 Pr fxxz
74 -0.879134 1 Pr fxxz 101 0.771048 1 Pr fzzz
91 -0.745847 1 Pr fzzz 99 0.738580 1 Pr fyyz
52 0.678959 1 Pr dxz 89 -0.678358 1 Pr fyyz
Vector 92 Occ=0.000000D+00 E= 2.294123D+00
MO Center= -2.2D-01, -3.3D-04, 5.8D-03, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.376301 1 Pr fxxy 93 -2.347540 1 Pr fxxy
103 -1.492163 1 Pr gxxxy 63 -1.038138 1 Pr fxxy
73 -0.882648 1 Pr fxxy 88 -0.758134 1 Pr fyyy
98 0.754320 1 Pr fyyy 100 0.727779 1 Pr fyzz
90 -0.702561 1 Pr fyzz 51 0.664875 1 Pr dxy
Vector 93 Occ=0.000000D+00 E= 2.470247D+00
MO Center= 4.4D-01, -1.0D-04, -4.5D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.277602 1 Pr px 87 -2.824207 1 Pr fxzz
85 -2.744519 1 Pr fxyy 140 -1.595342 2 N dxx
127 1.457772 2 N px 97 0.882540 1 Pr fxzz
126 0.850621 2 N s 95 0.843569 1 Pr fxyy
50 0.689946 1 Pr dxx 92 -0.683341 1 Pr fxxx
Vector 94 Occ=0.000000D+00 E= 2.844785D+00
MO Center= -1.3D-01, -2.6D-05, -1.3D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.800507 1 Pr s 102 -5.654974 1 Pr gxxxx
126 5.489252 2 N s 105 -5.403585 1 Pr gxxyy
107 -5.395169 1 Pr gxxzz 26 -4.835873 1 Pr px
114 -3.861938 1 Pr gyyzz 50 3.385431 1 Pr dxx
44 -3.321092 1 Pr dxx 47 -2.857584 1 Pr dyy
Vector 95 Occ=0.000000D+00 E= 3.904760D+00
MO Center= 1.6D+00, -2.0D-05, -2.0D-05, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 -1.601823 2 N py 103 1.531059 1 Pr gxxxy
120 1.276410 2 N py 51 -0.994734 1 Pr dxy
128 0.740954 2 N py 21 0.594777 1 Pr py
24 0.556878 1 Pr py 88 -0.461695 1 Pr fyyy
90 -0.460722 1 Pr fyzz 83 -0.427484 1 Pr fxxy
Vector 96 Occ=0.000000D+00 E= 3.904796D+00
MO Center= 1.6D+00, 4.1D-06, 2.7D-05, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -1.601862 2 N pz 104 1.531186 1 Pr gxxxz
121 1.276411 2 N pz 52 -0.994564 1 Pr dxz
129 0.740912 2 N pz 22 0.587760 1 Pr pz
25 0.548239 1 Pr pz 89 -0.454827 1 Pr fyyz
91 -0.454586 1 Pr fzzz 84 -0.420911 1 Pr fxxz
Vector 97 Occ=0.000000D+00 E= 4.144681D+00
MO Center= -1.6D-01, -6.7D-05, -6.3D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 20.429667 1 Pr py 21 18.058745 1 Pr py
83 -16.336071 1 Pr fxxy 88 -16.311131 1 Pr fyyy
90 -16.310323 1 Pr fyzz 18 -10.656192 1 Pr py
98 -6.839774 1 Pr fyyy 100 -6.839995 1 Pr fyzz
27 6.710502 1 Pr py 93 -6.707035 1 Pr fxxy
Vector 98 Occ=0.000000D+00 E= 4.146594D+00
MO Center= -1.6D-01, -7.6D-05, -8.6D-06, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 20.429066 1 Pr pz 22 18.069548 1 Pr pz
84 -16.336155 1 Pr fxxz 89 -16.314819 1 Pr fyyz
91 -16.314344 1 Pr fzzz 19 -10.661801 1 Pr pz
99 -6.837917 1 Pr fyyz 101 -6.838036 1 Pr fzzz
28 6.708397 1 Pr pz 94 -6.706469 1 Pr fxxz
Vector 99 Occ=0.000000D+00 E= 4.233245D+00
MO Center= 2.7D-01, -1.1D-04, -8.9D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 21.691115 1 Pr px 20 17.538044 1 Pr px
82 -17.068692 1 Pr fxxx 85 -17.029046 1 Pr fxyy
87 -17.027372 1 Pr fxzz 26 12.538308 1 Pr px
17 -11.073810 1 Pr px 95 -9.948656 1 Pr fxyy
97 -9.949152 1 Pr fxzz 92 -7.916558 1 Pr fxxx
Vector 100 Occ=0.000000D+00 E= 4.373974D+00
MO Center= -1.6D-01, 1.2D-04, 3.0D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 10.418089 1 Pr dyy 55 -10.379869 1 Pr dzz
107 6.392417 1 Pr gxxzz 105 -6.358178 1 Pr gxxyy
112 -6.365437 1 Pr gyyyy 116 6.344359 1 Pr gzzzz
47 -4.206267 1 Pr dyy 49 4.197032 1 Pr dzz
41 0.890927 1 Pr dyy 43 -0.886910 1 Pr dzz
Vector 101 Occ=0.000000D+00 E= 4.374140D+00
MO Center= -1.6D-01, 1.1D-04, -3.5D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 20.796744 1 Pr dyz 106 -12.750002 1 Pr gxxyz
113 -12.709145 1 Pr gyyyz 115 -12.708824 1 Pr gyzzz
48 -8.402998 1 Pr dyz 42 1.777916 1 Pr dyz
36 0.710622 1 Pr dyz 60 0.409353 1 Pr dyz
51 -0.357816 1 Pr dxy 103 0.226716 1 Pr gxxxy
Vector 102 Occ=0.000000D+00 E= 4.421066D+00
MO Center= -1.1D-01, 5.4D-04, 3.6D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.287085 1 Pr dxy 103 -13.473298 1 Pr gxxxy
108 -12.998024 1 Pr gxyyy 110 -12.998190 1 Pr gxyzz
45 -8.480994 1 Pr dxy 52 1.798499 1 Pr dxz
39 1.774986 1 Pr dxy 104 -1.138306 1 Pr gxxxz
109 -1.098169 1 Pr gxyyz 111 -1.098187 1 Pr gxzzz
Vector 103 Occ=0.000000D+00 E= 4.424618D+00
MO Center= -1.1D-01, -1.2D-04, 2.5D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 21.286486 1 Pr dxz 104 -13.470906 1 Pr gxxxz
109 -12.996890 1 Pr gxyyz 111 -12.996794 1 Pr gxzzz
46 -8.484197 1 Pr dxz 51 -1.797444 1 Pr dxy
40 1.778210 1 Pr dxz 103 1.137515 1 Pr gxxxy
108 1.097456 1 Pr gxyyy 110 1.097449 1 Pr gxyzz
Vector 104 Occ=0.000000D+00 E= 4.446102D+00
MO Center= -2.5D-01, -3.5D-04, -3.2D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 11.487684 1 Pr dxx 23 10.125487 1 Pr px
85 -7.899435 1 Pr fxyy 87 -7.896243 1 Pr fxzz
102 -7.837955 1 Pr gxxxx 82 -7.687141 1 Pr fxxx
20 7.450431 1 Pr px 114 6.621502 1 Pr gyyzz
26 5.788657 1 Pr px 55 -5.610748 1 Pr dzz
Vector 105 Occ=0.000000D+00 E= 4.747158D+00
MO Center= 1.3D+00, 1.0D-05, -4.1D-05, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.328146 1 Pr px 123 2.540413 2 N px
102 2.424924 1 Pr gxxxx 140 -1.984954 2 N dxx
126 -1.851174 2 N s 26 1.765435 1 Pr px
127 1.612527 2 N px 95 -1.583952 1 Pr fxyy
97 -1.581846 1 Pr fxzz 92 1.422137 1 Pr fxxx
Vector 106 Occ=0.000000D+00 E= 4.842275D+00
MO Center= 1.7D+00, -1.0D-05, 9.0D-06, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.980237 2 N dyy 139 -0.980099 2 N dzz
143 -0.511839 2 N dyy 145 0.511892 2 N dzz
105 0.292503 1 Pr gxxyy 107 -0.293050 1 Pr gxxzz
95 0.238531 1 Pr fxyy 97 -0.238389 1 Pr fxzz
138 0.155053 2 N dyz 144 -0.080972 2 N dyz
Vector 107 Occ=0.000000D+00 E= 4.842279D+00
MO Center= 1.7D+00, -8.4D-06, -8.6D-06, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.960339 2 N dyz 144 -1.023747 2 N dyz
106 0.585656 1 Pr gxxyz 96 0.477128 1 Pr fxyz
86 -0.124818 1 Pr fxyz 60 0.093872 1 Pr dyz
113 -0.082744 1 Pr gyyyz 115 -0.082718 1 Pr gyzzz
137 -0.077523 2 N dyy 139 0.077530 2 N dzz
Vector 108 Occ=0.000000D+00 E= 5.006080D+00
MO Center= 1.7D+00, 4.0D-06, 1.2D-05, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.743788 1 Pr dxy 103 -2.630468 1 Pr gxxxy
135 2.006354 2 N dxy 108 -1.718108 1 Pr gxyyy
110 -1.718150 1 Pr gxyzz 93 -1.684757 1 Pr fxxy
141 -1.664603 2 N dxy 24 1.490667 1 Pr py
21 1.180280 1 Pr py 83 -1.174813 1 Pr fxxy
Vector 109 Occ=0.000000D+00 E= 5.006132D+00
MO Center= 1.7D+00, 3.9D-06, -1.1D-05, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.759091 1 Pr dxz 104 -2.640026 1 Pr gxxxz
136 2.006193 2 N dxz 109 -1.727386 1 Pr gxyyz
111 -1.727411 1 Pr gxzzz 94 -1.686015 1 Pr fxxz
142 -1.664681 2 N dxz 25 1.493916 1 Pr pz
22 1.184097 1 Pr pz 84 -1.177657 1 Pr fxxz
Vector 110 Occ=0.000000D+00 E= 5.279019D+00
MO Center= 1.4D+00, -3.6D-06, -6.1D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.124757 2 N s 50 3.977792 1 Pr dxx
102 -3.351567 1 Pr gxxxx 114 2.855403 1 Pr gyyzz
53 -2.576871 1 Pr dyy 55 -2.574292 1 Pr dzz
105 -2.289083 1 Pr gxxyy 107 -2.290506 1 Pr gxxzz
20 2.161081 1 Pr px 127 -1.923755 2 N px
Vector 111 Occ=0.000000D+00 E= 6.814351D+00
MO Center= -1.6D-01, 6.4D-04, 5.7D-04, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.122405 1 Pr fxyz 80 2.684453 1 Pr fyzz
86 -2.666244 1 Pr fxyz 66 -2.551175 1 Pr fxyz
90 -1.772033 1 Pr fyzz 70 -1.668511 1 Pr fyzz
96 0.867848 1 Pr fxyz 78 -0.687047 1 Pr fyyy
73 -0.660644 1 Pr fxxy 100 0.549593 1 Pr fyzz
Vector 112 Occ=0.000000D+00 E= 6.815922D+00
MO Center= -1.6D-01, -6.8D-04, -5.9D-04, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.333502 1 Pr fxyy 77 -2.291446 1 Pr fxzz
79 -2.081784 1 Pr fyyz 87 1.513427 1 Pr fxzz
85 -1.477557 1 Pr fxyy 65 -1.440582 1 Pr fxyy
67 1.422366 1 Pr fxzz 89 1.301127 1 Pr fyyz
69 1.290728 1 Pr fyyz 76 1.012458 1 Pr fxyz
Vector 113 Occ=0.000000D+00 E= 6.890753D+00
MO Center= -1.6D-01, -1.3D-04, 1.5D-03, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 2.793401 1 Pr fyyz 89 -1.822009 1 Pr fyyz
69 -1.750861 1 Pr fyyz 76 -1.570215 1 Pr fxyz
75 1.505805 1 Pr fxyy 74 -1.418741 1 Pr fxxz
77 -1.384180 1 Pr fxzz 80 1.131806 1 Pr fyzz
85 -1.015979 1 Pr fxyy 86 1.010124 1 Pr fxyz
Vector 114 Occ=0.000000D+00 E= 6.891515D+00
MO Center= -1.6D-01, 3.1D-04, -1.2D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.400670 1 Pr fxyz 86 -2.187551 1 Pr fxyz
66 -2.125420 1 Pr fxyz 80 -2.041428 1 Pr fyzz
79 1.499570 1 Pr fyyz 70 1.278897 1 Pr fyzz
90 1.262804 1 Pr fyzz 73 -1.144241 1 Pr fxxy
78 1.051638 1 Pr fyyy 89 -0.970711 1 Pr fyyz
Vector 115 Occ=0.000000D+00 E= 6.913668D+00
MO Center= -1.6D-01, -3.4D-05, -1.3D-03, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.514686 1 Pr fxxz 84 -2.261877 1 Pr fxxz
64 -2.163267 1 Pr fxxz 81 -1.138567 1 Pr fzzz
75 1.027383 1 Pr fxyy 77 -1.015227 1 Pr fxzz
94 0.867460 1 Pr fxxz 91 0.817770 1 Pr fzzz
71 0.716733 1 Pr fzzz 85 -0.654464 1 Pr fxyy
Vector 116 Occ=0.000000D+00 E= 6.917831D+00
MO Center= -1.6D-01, -1.8D-05, 1.4D-03, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.595870 1 Pr fxxy 83 -2.283094 1 Pr fxxy
63 -2.212585 1 Pr fxxy 76 2.076810 1 Pr fxyz
86 -1.333704 1 Pr fxyz 66 -1.303041 1 Pr fxyz
80 -1.283737 1 Pr fyzz 90 0.942481 1 Pr fyzz
93 0.893794 1 Pr fxxy 70 0.809809 1 Pr fyzz
Vector 117 Occ=0.000000D+00 E= 7.210431D+00
MO Center= -3.1D-02, -4.2D-05, -2.7D-04, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 3.410375 1 Pr fxzz 85 3.326406 1 Pr fxyy
23 -3.042440 1 Pr px 77 -2.283972 1 Pr fxzz
75 -2.151053 1 Pr fxyy 72 1.808975 1 Pr fxxx
67 1.447314 1 Pr fxzz 65 1.361595 1 Pr fxyy
20 -1.275940 1 Pr px 102 -1.202227 1 Pr gxxxx
Vector 118 Occ=0.000000D+00 E= 7.888094D+00
MO Center= -2.2D-01, -8.2D-05, -2.0D-05, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.527948 1 Pr s 105 -5.210795 1 Pr gxxyy
107 -5.201352 1 Pr gxxzz 44 -4.756370 1 Pr dxx
47 -4.370729 1 Pr dyy 49 -4.361722 1 Pr dzz
114 -4.150057 1 Pr gyyzz 102 -3.553760 1 Pr gxxxx
20 3.492602 1 Pr px 50 3.016607 1 Pr dxx
Vector 119 Occ=0.000000D+00 E= 8.394710D+00
MO Center= -1.6D-01, 1.0D-04, -2.9D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 40.460652 1 Pr py 18 -23.084530 1 Pr py
83 -20.907998 1 Pr fxxy 88 -20.882315 1 Pr fyyy
90 -20.880786 1 Pr fyzz 24 18.411069 1 Pr py
78 -5.160276 1 Pr fyyy 80 -5.162449 1 Pr fyzz
73 -5.131141 1 Pr fxxy 98 -4.982296 1 Pr fyyy
Vector 120 Occ=0.000000D+00 E= 8.397837D+00
MO Center= -1.6D-01, 1.1D-05, -4.3D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 40.457333 1 Pr pz 19 -23.078316 1 Pr pz
84 -20.902138 1 Pr fxxz 89 -20.880670 1 Pr fyyz
91 -20.879401 1 Pr fzzz 25 18.407348 1 Pr pz
74 -5.137809 1 Pr fxxz 79 -5.160115 1 Pr fyyz
81 -5.161823 1 Pr fzzz 99 -4.980562 1 Pr fyyz
Vector 121 Occ=0.000000D+00 E= 8.548861D+00
MO Center= -7.3D-02, -4.0D-05, 8.0D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 42.099871 1 Pr px 17 -24.660746 1 Pr px
82 -22.822464 1 Pr fxxx 85 -22.754721 1 Pr fxyy
87 -22.749537 1 Pr fxzz 23 20.721360 1 Pr px
26 8.977340 1 Pr px 95 -7.328246 1 Pr fxyy
97 -7.329941 1 Pr fxzz 92 -6.775894 1 Pr fxxx
Vector 122 Occ=0.000000D+00 E= 1.108791D+01
MO Center= -1.6D-01, 2.4D-05, 4.4D-05, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 8.571292 1 Pr dyy 55 -8.589246 1 Pr dzz
47 -5.076253 1 Pr dyy 49 5.091184 1 Pr dzz
105 -5.014135 1 Pr gxxyy 107 5.010379 1 Pr gxxzz
112 -4.999000 1 Pr gyyyy 116 5.010736 1 Pr gzzzz
41 3.850482 1 Pr dyy 43 -3.859639 1 Pr dzz
Vector 123 Occ=0.000000D+00 E= 1.108824D+01
MO Center= -1.6D-01, 1.3D-06, -6.8D-05, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 17.135385 1 Pr dyz 48 -10.152554 1 Pr dyz
106 -10.009821 1 Pr gxxyz 113 -9.995052 1 Pr gyyyz
115 -9.995081 1 Pr gyzzz 42 7.698911 1 Pr dyz
36 -3.412731 1 Pr dyz 51 -1.289417 1 Pr dxy
53 0.820759 1 Pr dyy 55 -0.821594 1 Pr dzz
Vector 124 Occ=0.000000D+00 E= 1.111068D+01
MO Center= -1.6D-01, 1.1D-05, 1.0D-04, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.691782 1 Pr dxy 103 -10.565086 1 Pr gxxxy
45 -10.349352 1 Pr dxy 108 -10.332905 1 Pr gxyyy
110 -10.332899 1 Pr gxyzz 39 7.757791 1 Pr dxy
33 -3.421143 1 Pr dxy 52 1.471801 1 Pr dxz
54 1.246951 1 Pr dyz 104 -0.878922 1 Pr gxxxz
Vector 125 Occ=0.000000D+00 E= 1.111776D+01
MO Center= -1.6D-01, -2.1D-05, -6.7D-05, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 17.710078 1 Pr dxz 104 -10.575864 1 Pr gxxxz
46 -10.360945 1 Pr dxz 109 -10.343517 1 Pr gxyyz
111 -10.343515 1 Pr gxzzz 40 7.768171 1 Pr dxz
34 -3.426692 1 Pr dxz 51 -1.460197 1 Pr dxy
103 0.871981 1 Pr gxxxy 45 0.854261 1 Pr dxy
Vector 126 Occ=0.000000D+00 E= 1.123599D+01
MO Center= -1.5D-01, 7.3D-06, 4.1D-06, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 11.156000 1 Pr dxx 102 -7.061984 1 Pr gxxxx
44 -6.583847 1 Pr dxx 114 6.060744 1 Pr gyyzz
53 -5.392484 1 Pr dyy 55 -5.370061 1 Pr dzz
38 4.614717 1 Pr dxx 105 -3.762713 1 Pr gxxyy
107 -3.775826 1 Pr gxxzz 112 3.037123 1 Pr gyyyy
Vector 127 Occ=0.000000D+00 E= 1.269994D+01
MO Center= 1.7D+00, 6.4D-08, -3.8D-08, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.230416 2 N s 126 5.396293 2 N s
137 -3.210824 2 N dyy 139 -3.210824 2 N dzz
134 -3.193570 2 N dxx 143 -2.333060 2 N dyy
145 -2.333060 2 N dzz 140 -2.233495 2 N dxx
118 -1.854565 2 N s 130 -1.153312 2 N s
Vector 128 Occ=0.000000D+00 E= 1.831580D+01
MO Center= -1.6D-01, 1.3D-06, -1.3D-07, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 23.681046 1 Pr py 73 -17.806175 1 Pr fxxy
78 -17.806574 1 Pr fyyy 80 -17.806625 1 Pr fyzz
21 15.868675 1 Pr py 83 -10.894579 1 Pr fxxy
88 -10.890617 1 Pr fyyy 90 -10.890618 1 Pr fyzz
24 10.026844 1 Pr py 15 9.798613 1 Pr py
Vector 129 Occ=0.000000D+00 E= 1.832049D+01
MO Center= -1.6D-01, 2.1D-07, 5.1D-07, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 23.681824 1 Pr pz 74 -17.803860 1 Pr fxxz
79 -17.805417 1 Pr fyyz 81 -17.805603 1 Pr fzzz
22 15.864518 1 Pr pz 84 -10.892896 1 Pr fxxz
89 -10.888277 1 Pr fyyz 91 -10.888197 1 Pr fzzz
25 10.024851 1 Pr pz 16 9.798390 1 Pr pz
Vector 130 Occ=0.000000D+00 E= 1.842082D+01
MO Center= -1.6D-01, -1.6D-07, 5.8D-07, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 22.803714 1 Pr px 72 -18.142459 1 Pr fxxx
75 -18.144082 1 Pr fxyy 77 -18.143018 1 Pr fxzz
20 17.479056 1 Pr px 82 -12.289966 1 Pr fxxx
85 -12.280612 1 Pr fxyy 87 -12.281228 1 Pr fxzz
23 11.544109 1 Pr px 14 9.908371 1 Pr px
Vector 131 Occ=0.000000D+00 E= 2.454045D+01
MO Center= -1.5D-01, 4.5D-07, 8.3D-08, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 31.736645 1 Pr s 4 -21.515750 1 Pr s
32 -12.178810 1 Pr dxx 35 -12.138596 1 Pr dyy
37 -12.138499 1 Pr dzz 3 10.645964 1 Pr s
8 6.026552 1 Pr s 7 4.263453 1 Pr s
2 -4.165502 1 Pr s 44 -4.111986 1 Pr dxx
Vector 132 Occ=0.000000D+00 E= 4.944549D+01
MO Center= 1.7D+00, 2.4D-09, 2.4D-09, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.901513 2 N s 122 5.411180 2 N s
118 -4.331316 2 N s 117 2.612780 2 N s
137 -2.472946 2 N dyy 139 -2.472946 2 N dzz
134 -2.448749 2 N dxx 143 -2.357125 2 N dyy
145 -2.357126 2 N dzz 140 -2.313072 2 N dxx
Vector 133 Occ=0.000000D+00 E= 6.235118D+01
MO Center= -1.6D-01, 2.3D-08, 1.6D-07, r^2= 9.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 22.884278 1 Pr pz 74 -10.475227 1 Pr fxxz
79 -10.475997 1 Pr fyyz 81 -10.475788 1 Pr fzzz
16 8.533135 1 Pr pz 25 3.234977 1 Pr pz
13 3.089984 1 Pr pz 84 -2.655326 1 Pr fxxz
89 -2.653399 1 Pr fyyz 91 -2.653506 1 Pr fzzz
Vector 134 Occ=0.000000D+00 E= 6.235481D+01
MO Center= -1.6D-01, 1.3D-06, -2.0D-07, r^2= 9.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 22.878441 1 Pr py 73 -10.472185 1 Pr fxxy
78 -10.473590 1 Pr fyyy 80 -10.473418 1 Pr fyzz
15 8.535346 1 Pr py 24 3.234878 1 Pr py
12 3.090014 1 Pr py 83 -2.655740 1 Pr fxxy
88 -2.653471 1 Pr fyyy 90 -2.653561 1 Pr fyzz
Vector 135 Occ=0.000000D+00 E= 6.241828D+01
MO Center= -1.6D-01, -6.2D-07, 3.0D-07, r^2= 9.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 22.645725 1 Pr px 72 -10.609108 1 Pr fxxx
75 -10.607789 1 Pr fxyy 77 -10.608241 1 Pr fxzz
14 8.593319 1 Pr px 23 3.763420 1 Pr px
82 -3.134995 1 Pr fxxx 85 -3.131887 1 Pr fxyy
87 -3.131653 1 Pr fxzz 11 3.098406 1 Pr px
Vector 136 Occ=0.000000D+00 E= 8.653883D+01
MO Center= -1.6D-01, -6.7D-07, 1.0D-07, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 35.155899 1 Pr s 4 -28.927389 1 Pr s
3 20.940419 1 Pr s 32 -11.458735 1 Pr dxx
35 -11.443489 1 Pr dyy 37 -11.443390 1 Pr dzz
2 -9.497889 1 Pr s 8 4.273584 1 Pr s
7 4.197532 1 Pr s 44 -2.636498 1 Pr dxx
Vector 137 Occ=0.000000D+00 E= 1.004254D+02
MO Center= -1.6D-01, 2.7D-07, -8.4D-07, r^2= 4.8D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 8.366856 1 Pr s 5 7.680941 1 Pr s
4 -7.073359 1 Pr s 2 -5.039002 1 Pr s
32 -2.251139 1 Pr dxx 35 -2.248834 1 Pr dyy
37 -2.248859 1 Pr dzz 1 1.179183 1 Pr s
6 -1.115716 1 Pr s 8 0.845409 1 Pr s
Vector 138 Occ=0.000000D+00 E= 1.573617D+02
MO Center= -1.6D-01, 1.5D-07, 1.6D-06, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 35.301006 1 Pr pz 16 -25.838801 1 Pr pz
64 -23.476840 1 Pr fxxz 69 -23.476846 1 Pr fyyz
71 -23.476851 1 Pr fzzz 74 -14.963139 1 Pr fxxz
79 -14.963162 1 Pr fyyz 81 -14.963157 1 Pr fzzz
17 -12.234858 1 Pr px 22 -9.307372 1 Pr pz
Vector 139 Occ=0.000000D+00 E= 1.574006D+02
MO Center= -1.6D-01, 2.1D-07, -2.4D-08, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 37.183504 1 Pr py 15 -27.214199 1 Pr py
63 -24.727159 1 Pr fxxy 68 -24.727089 1 Pr fyyy
70 -24.727143 1 Pr fyzz 73 -15.761065 1 Pr fxxy
78 -15.761153 1 Pr fyyy 80 -15.761111 1 Pr fyzz
21 -9.803231 1 Pr py 19 -4.324431 1 Pr pz
Vector 140 Occ=0.000000D+00 E= 1.574091D+02
MO Center= -1.6D-01, -4.0D-07, -1.3D-06, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 35.373356 1 Pr px 14 -25.889480 1 Pr px
62 -23.526053 1 Pr fxxx 65 -23.526039 1 Pr fxyy
67 -23.526004 1 Pr fxzz 72 -15.001685 1 Pr fxxx
75 -15.001781 1 Pr fxyy 77 -15.001809 1 Pr fxzz
19 11.918263 1 Pr pz 20 -9.310040 1 Pr px
Vector 141 Occ=0.000000D+00 E= 2.467099D+02
MO Center= -1.6D-01, -1.4D-07, 2.7D-07, r^2= 3.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 21.421464 1 Pr s 5 21.364243 1 Pr s
4 -19.248099 1 Pr s 2 -11.835278 1 Pr s
32 -6.464978 1 Pr dxx 35 -6.457194 1 Pr dyy
37 -6.457206 1 Pr dzz 6 -2.708066 1 Pr s
8 2.555816 1 Pr s 7 2.380103 1 Pr s
Vector 142 Occ=0.000000D+00 E= 4.775162D+02
MO Center= -1.6D-01, -1.9D-08, 6.7D-08, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 22.942127 1 Pr s 5 17.098740 1 Pr s
2 -16.736981 1 Pr s 4 -15.767974 1 Pr s
32 -4.905089 1 Pr dxx 35 -4.899133 1 Pr dyy
37 -4.899127 1 Pr dzz 6 -3.186872 1 Pr s
8 2.090531 1 Pr s 7 1.799680 1 Pr s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.428304D+01
MO Center= 1.7D+00, 4.2D-08, 2.1D-08, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.559196 2 N s 118 0.458622 2 N s
126 0.036963 2 N s
Vector 2 Occ=1.000000D+00 E=-1.153661D+01
MO Center= -1.6D-01, 9.3D-06, 2.2D-06, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.106054 1 Pr s 4 -1.001366 1 Pr s
3 0.573475 1 Pr s 2 -0.201177 1 Pr s
7 0.162807 1 Pr s 6 0.081425 1 Pr s
8 0.073865 1 Pr s 53 -0.053164 1 Pr dyy
55 -0.053407 1 Pr dzz 50 -0.049428 1 Pr dxx
Vector 3 Occ=1.000000D+00 E=-8.284461D+00
MO Center= -1.6D-01, -4.3D-06, 3.9D-05, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.703136 1 Pr px 11 0.312522 1 Pr px
17 -0.106229 1 Pr px
Vector 4 Occ=1.000000D+00 E=-8.251983D+00
MO Center= -1.6D-01, 7.6D-06, 4.4D-05, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.701408 1 Pr py 12 0.311423 1 Pr py
18 -0.100641 1 Pr py 16 0.063351 1 Pr pz
13 0.028132 1 Pr pz
Vector 5 Occ=1.000000D+00 E=-8.238149D+00
MO Center= -1.6D-01, -3.1D-06, -8.4D-05, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.701161 1 Pr pz 13 0.311300 1 Pr pz
19 -0.100511 1 Pr pz 15 -0.063304 1 Pr py
12 -0.028101 1 Pr py
Vector 6 Occ=1.000000D+00 E=-4.367624D+00
MO Center= -1.6D-01, -1.7D-05, 3.7D-05, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.579261 1 Pr dxx 35 -0.401422 1 Pr dyy
38 0.365203 1 Pr dxx 41 -0.252970 1 Pr dyy
37 -0.175896 1 Pr dzz 44 0.135198 1 Pr dxx
43 -0.111146 1 Pr dzz 47 -0.092747 1 Pr dyy
49 -0.040487 1 Pr dzz 34 -0.035745 1 Pr dxz
Vector 7 Occ=1.000000D+00 E=-4.335421D+00
MO Center= -1.6D-01, 3.5D-05, 1.0D-04, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.995655 1 Pr dxz 40 0.626208 1 Pr dxz
46 0.232973 1 Pr dxz 37 -0.144962 1 Pr dzz
35 0.093953 1 Pr dyy 43 -0.091200 1 Pr dzz
41 0.059034 1 Pr dyy 32 0.051209 1 Pr dxx
33 -0.036650 1 Pr dxy 49 -0.033901 1 Pr dzz
Vector 8 Occ=1.000000D+00 E=-4.330507D+00
MO Center= -1.6D-01, -2.5D-05, -2.0D-04, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.980438 1 Pr dxy 39 0.616358 1 Pr dxy
36 0.308727 1 Pr dyz 45 0.229765 1 Pr dxy
42 0.194089 1 Pr dyz 48 0.072383 1 Pr dyz
34 0.041131 1 Pr dxz 40 0.025851 1 Pr dxz
Vector 9 Occ=1.000000D+00 E=-4.315111D+00
MO Center= -1.6D-01, -4.6D-05, 1.1D-04, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.972702 1 Pr dyz 42 0.611152 1 Pr dyz
33 -0.306161 1 Pr dxy 48 0.229197 1 Pr dyz
39 -0.192355 1 Pr dxy 45 -0.072111 1 Pr dxy
35 -0.065627 1 Pr dyy 37 0.058691 1 Pr dzz
34 0.047390 1 Pr dxz 41 -0.041238 1 Pr dyy
Vector 10 Occ=1.000000D+00 E=-4.311150D+00
MO Center= -1.6D-01, 3.9D-05, -6.0D-05, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.544405 1 Pr dzz 35 -0.422036 1 Pr dyy
43 0.342183 1 Pr dzz 41 -0.264939 1 Pr dyy
34 0.248955 1 Pr dxz 40 0.156426 1 Pr dxz
49 0.128303 1 Pr dzz 32 -0.123223 1 Pr dxx
36 -0.118815 1 Pr dyz 47 -0.099723 1 Pr dyy
Vector 11 Occ=1.000000D+00 E=-1.570093D+00
MO Center= -1.5D-01, -1.6D-04, -5.5D-05, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.757196 1 Pr s 4 -0.528671 1 Pr s
8 -0.352367 1 Pr s 3 0.269649 1 Pr s
44 -0.196546 1 Pr dxx 47 -0.190135 1 Pr dyy
49 -0.188302 1 Pr dzz 50 -0.181888 1 Pr dxx
53 -0.180148 1 Pr dyy 55 -0.177558 1 Pr dzz
Vector 12 Occ=1.000000D+00 E=-9.159466D-01
MO Center= 1.9D-01, -1.1D-04, 1.3D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.452028 1 Pr px 20 0.376722 1 Pr px
14 0.367544 1 Pr px 122 0.229597 2 N s
11 0.130063 1 Pr px 126 0.110640 2 N s
26 0.100455 1 Pr px 17 0.088426 1 Pr px
118 -0.081549 2 N s 123 -0.066158 2 N px
Vector 13 Occ=1.000000D+00 E=-8.337411D-01
MO Center= -1.6D-01, -1.7D-04, -1.2D-03, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.542044 1 Pr py 21 0.450224 1 Pr py
15 0.422438 1 Pr py 12 0.149003 1 Pr py
27 0.112311 1 Pr py 18 0.097539 1 Pr py
25 0.048808 1 Pr pz 22 0.040540 1 Pr pz
16 0.038033 1 Pr pz 80 -0.028834 1 Pr fyzz
Vector 14 Occ=1.000000D+00 E=-8.289252D-01
MO Center= -1.6D-01, 2.1D-04, 1.1D-03, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.543047 1 Pr pz 22 0.448621 1 Pr pz
16 0.421142 1 Pr pz 13 0.148593 1 Pr pz
28 0.113885 1 Pr pz 19 0.096114 1 Pr pz
24 -0.048896 1 Pr py 21 -0.040394 1 Pr py
15 -0.037924 1 Pr py 81 -0.028918 1 Pr fzzz
Vector 15 Occ=1.000000D+00 E=-5.629844D-01
MO Center= 1.2D+00, -1.4D-04, -7.1D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.517474 2 N s 126 0.443137 2 N s
23 -0.283568 1 Pr px 20 -0.239837 1 Pr px
14 -0.215971 1 Pr px 118 -0.176926 2 N s
50 0.128634 1 Pr dxx 5 0.115370 1 Pr s
117 -0.114527 2 N s 53 -0.106544 1 Pr dyy
Vector 16 Occ=1.000000D+00 E=-2.457119D-01
MO Center= 1.3D+00, -4.3D-04, 1.5D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.444127 1 Pr dxy 124 0.348153 2 N py
128 0.323623 2 N py 57 0.243244 1 Pr dxy
120 0.238177 2 N py 63 0.226525 1 Pr fxxy
83 0.156719 1 Pr fxxy 73 0.152921 1 Pr fxxy
33 -0.131175 1 Pr dxy 93 0.121935 1 Pr fxxy
Vector 17 Occ=1.000000D+00 E=-2.455433D-01
MO Center= 1.3D+00, -9.7D-05, -1.2D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.448710 1 Pr dxz 125 0.348167 2 N pz
129 0.323707 2 N pz 58 0.244972 1 Pr dxz
121 0.238164 2 N pz 64 0.220098 1 Pr fxxz
84 0.152614 1 Pr fxxz 74 0.148302 1 Pr fxxz
34 -0.132261 1 Pr dxz 94 0.119821 1 Pr fxxz
Vector 18 Occ=0.000000D+00 E=-1.307338D-01
MO Center= 1.0D+00, 5.0D-04, -3.8D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.407548 1 Pr dxx 123 -0.310416 2 N px
127 -0.298554 2 N px 53 -0.244652 1 Pr dyy
55 -0.227231 1 Pr dzz 119 -0.216845 2 N px
56 0.204655 1 Pr dxx 65 -0.183923 1 Pr fxyy
67 -0.178735 1 Pr fxzz 26 -0.145833 1 Pr px
Vector 19 Occ=0.000000D+00 E=-8.415003D-02
MO Center= -8.6D-01, -1.4D-04, 1.4D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.561353 1 Pr s 10 0.478042 1 Pr s
26 -0.280567 1 Pr px 8 -0.214646 1 Pr s
29 -0.212385 1 Pr px 5 0.199808 1 Pr s
50 -0.194614 1 Pr dxx 4 -0.139234 1 Pr s
56 -0.110394 1 Pr dxx 23 0.093663 1 Pr px
Vector 20 Occ=0.000000D+00 E=-2.790783D-02
MO Center= -3.1D-01, -3.8D-02, -9.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.971006 1 Pr dyz 54 0.953515 1 Pr dyz
66 -0.433472 1 Pr fxyz 63 -0.327012 1 Pr fxxy
76 -0.290421 1 Pr fxyz 36 -0.250634 1 Pr dyz
86 -0.246096 1 Pr fxyz 96 -0.245888 1 Pr fxyz
73 -0.218539 1 Pr fxxy 57 0.196023 1 Pr dxy
Vector 21 Occ=0.000000D+00 E=-2.763680D-02
MO Center= -3.0D-01, 3.0D-02, 8.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.490923 1 Pr dyy 59 0.488893 1 Pr dyy
61 -0.481379 1 Pr dzz 55 -0.460189 1 Pr dzz
65 -0.352432 1 Pr fxyy 64 -0.249959 1 Pr fxxz
75 -0.234076 1 Pr fxyy 60 -0.195620 1 Pr dyz
85 -0.195674 1 Pr fxyy 54 -0.191905 1 Pr dyz
Vector 22 Occ=0.000000D+00 E=-2.546074D-02
MO Center= -5.8D-01, -2.2D-02, 1.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.873007 1 Pr fxxy 73 0.584317 1 Pr fxxy
57 -0.542680 1 Pr dxy 83 0.514328 1 Pr fxxy
51 -0.487600 1 Pr dxy 30 0.372001 1 Pr py
93 0.342129 1 Pr fxxy 60 0.329975 1 Pr dyz
54 0.320829 1 Pr dyz 68 -0.266830 1 Pr fyyy
Vector 23 Occ=0.000000D+00 E=-2.508602D-02
MO Center= -5.4D-01, 4.2D-02, 1.7D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.651139 1 Pr s 65 -0.631130 1 Pr fxyy
67 -0.626788 1 Pr fxzz 126 0.515129 2 N s
130 -0.425572 2 N s 62 0.422106 1 Pr fxxx
75 -0.413310 1 Pr fxyy 77 -0.411376 1 Pr fxzz
56 -0.403553 1 Pr dxx 29 0.340605 1 Pr px
Vector 24 Occ=0.000000D+00 E=-2.415968D-02
MO Center= -6.2D-01, -1.1D-02, -1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.874375 1 Pr fxxz 58 -0.587097 1 Pr dxz
74 0.586223 1 Pr fxxz 52 -0.525399 1 Pr dxz
84 0.522597 1 Pr fxxz 31 0.445088 1 Pr pz
69 -0.369475 1 Pr fyyz 94 0.356498 1 Pr fxxz
79 -0.240112 1 Pr fyyz 89 -0.188527 1 Pr fyyz
Vector 25 Occ=0.000000D+00 E=-1.297327D-02
MO Center= -3.1D-01, -9.2D-03, -1.9D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.943929 1 Pr py 63 -0.632643 1 Pr fxxy
73 -0.406154 1 Pr fxxy 83 -0.278561 1 Pr fxxy
24 -0.259243 1 Pr py 68 0.203630 1 Pr fyyy
88 0.187900 1 Pr fyyy 27 -0.186097 1 Pr py
98 0.185907 1 Pr fyyy 21 -0.180817 1 Pr py
Vector 26 Occ=0.000000D+00 E=-1.231173D-02
MO Center= -2.8D-01, 3.9D-03, 1.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.921252 1 Pr pz 64 -0.688356 1 Pr fxxz
74 -0.444375 1 Pr fxxz 84 -0.313195 1 Pr fxxz
69 0.301716 1 Pr fyyz 25 -0.251154 1 Pr pz
89 0.243123 1 Pr fyyz 99 0.222734 1 Pr fyyz
79 0.214881 1 Pr fyyz 28 -0.188745 1 Pr pz
Vector 27 Occ=0.000000D+00 E= 3.112112D-03
MO Center= -1.0D-01, -3.2D-03, -6.7D-02, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.529011 1 Pr fxyz 76 1.018465 1 Pr fxyz
86 0.865859 1 Pr fxyz 70 -0.796333 1 Pr fyzz
96 0.562973 1 Pr fxyz 80 -0.530724 1 Pr fyzz
90 -0.453531 1 Pr fyzz 100 -0.304550 1 Pr fyzz
68 0.256485 1 Pr fyyy 60 0.232814 1 Pr dyz
Vector 28 Occ=0.000000D+00 E= 4.854006D-03
MO Center= -1.3D-01, 5.2D-03, 6.5D-02, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.888209 1 Pr fyyz 67 -0.721456 1 Pr fxzz
65 0.634875 1 Pr fxyy 79 0.591720 1 Pr fyyz
89 0.504747 1 Pr fyyz 77 -0.480321 1 Pr fxzz
75 0.423267 1 Pr fxyy 87 -0.412101 1 Pr fxzz
85 0.356855 1 Pr fxyy 99 0.338744 1 Pr fyyz
Vector 29 Occ=0.000000D+00 E= 1.760253D-02
MO Center= -9.0D-01, -3.1D-04, -2.2D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.612875 1 Pr s 130 -2.237373 2 N s
29 1.746949 1 Pr px 26 0.677339 1 Pr px
10 -0.568550 1 Pr s 59 -0.473496 1 Pr dyy
61 -0.462534 1 Pr dzz 67 0.294186 1 Pr fxzz
53 -0.252229 1 Pr dyy 55 -0.241175 1 Pr dzz
Vector 30 Occ=0.000000D+00 E= 2.276193D-02
MO Center= -1.3D-01, 7.9D-03, -6.4D-02, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -0.790388 1 Pr fyyz 65 0.732069 1 Pr fxyy
67 -0.693248 1 Pr fxzz 79 -0.525738 1 Pr fyyz
75 0.488603 1 Pr fxyy 77 -0.463149 1 Pr fxzz
89 -0.441045 1 Pr fyyz 85 0.417826 1 Pr fxyy
87 -0.400030 1 Pr fxzz 71 0.318745 1 Pr fzzz
Vector 31 Occ=0.000000D+00 E= 2.409531D-02
MO Center= -1.4D-01, -4.7D-03, 6.4D-02, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.241681 1 Pr fxyz 70 0.980945 1 Pr fyzz
76 0.829358 1 Pr fxyz 86 0.713094 1 Pr fxyz
80 0.657469 1 Pr fyzz 90 0.581388 1 Pr fyzz
96 0.494827 1 Pr fxyz 100 0.427165 1 Pr fyzz
68 -0.269249 1 Pr fyyy 78 -0.177661 1 Pr fyyy
Vector 32 Occ=0.000000D+00 E= 3.207214D-02
MO Center= 4.5D-01, 9.0D-05, -1.6D-04, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 7.059193 1 Pr s 10 -3.139145 1 Pr s
56 -1.389145 1 Pr dxx 59 -1.291059 1 Pr dyy
61 -1.284032 1 Pr dzz 50 -0.647080 1 Pr dxx
29 -0.419200 1 Pr px 53 -0.416960 1 Pr dyy
55 -0.412385 1 Pr dzz 8 -0.403777 1 Pr s
Vector 33 Occ=0.000000D+00 E= 8.141485D-02
MO Center= 2.2D-01, -5.7D-03, -1.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.173011 1 Pr dxy 27 -0.965431 1 Pr py
51 0.865400 1 Pr dxy 30 0.837567 1 Pr py
63 0.543120 1 Pr fxxy 83 0.489896 1 Pr fxxy
93 0.486069 1 Pr fxxy 98 0.435179 1 Pr fyyy
132 -0.415189 2 N py 100 0.402357 1 Pr fyzz
Vector 34 Occ=0.000000D+00 E= 8.162067D-02
MO Center= 2.2D-01, 3.5D-03, 1.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.165340 1 Pr dxz 28 -0.970350 1 Pr pz
52 0.861639 1 Pr dxz 31 0.840694 1 Pr pz
64 0.555544 1 Pr fxxz 84 0.498512 1 Pr fxxz
94 0.492908 1 Pr fxxz 99 0.448121 1 Pr fyyz
101 0.420418 1 Pr fzzz 133 -0.420064 2 N pz
Vector 35 Occ=0.000000D+00 E= 1.031626D-01
MO Center= 1.1D+00, 1.5D-03, -2.5D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.090970 1 Pr s 130 -3.436046 2 N s
131 2.248222 2 N px 26 2.056654 1 Pr px
29 1.186980 1 Pr px 10 -1.147806 1 Pr s
126 -1.041242 2 N s 56 0.933542 1 Pr dxx
97 -0.647319 1 Pr fxzz 95 -0.643592 1 Pr fxyy
Vector 36 Occ=0.000000D+00 E= 1.528245D-01
MO Center= 1.9D+00, -2.0D-04, 2.5D-05, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.775896 2 N py 27 -0.923936 1 Pr py
30 -0.735788 1 Pr py 128 -0.509401 2 N py
93 0.489055 1 Pr fxxy 98 0.390423 1 Pr fyyy
100 0.385808 1 Pr fyzz 133 0.380810 2 N pz
51 -0.348153 1 Pr dxy 57 -0.333102 1 Pr dxy
Vector 37 Occ=0.000000D+00 E= 1.528357D-01
MO Center= 1.9D+00, 1.1D-04, -9.0D-04, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.773758 2 N pz 28 -0.940674 1 Pr pz
31 -0.729777 1 Pr pz 129 -0.509955 2 N pz
94 0.496659 1 Pr fxxz 99 0.399167 1 Pr fyyz
101 0.395324 1 Pr fzzz 132 -0.381020 2 N py
52 -0.346531 1 Pr dxz 58 -0.327640 1 Pr dxz
Vector 38 Occ=0.000000D+00 E= 1.828243D-01
MO Center= 6.2D-01, -2.5D-04, -8.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 7.170754 1 Pr s 130 -6.938144 2 N s
29 2.363031 1 Pr px 126 2.354819 2 N s
59 -1.096040 1 Pr dyy 61 -1.096540 1 Pr dzz
131 1.058301 2 N px 26 0.925857 1 Pr px
127 0.725757 2 N px 122 -0.462984 2 N s
Vector 39 Occ=0.000000D+00 E= 1.995167D-01
MO Center= 1.1D+00, -6.7D-04, 2.0D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 11.694447 1 Pr s 59 -4.278353 1 Pr dyy
61 -4.282651 1 Pr dzz 56 -3.110865 1 Pr dxx
130 2.472762 2 N s 126 -2.433260 2 N s
10 -2.260008 1 Pr s 131 -1.981788 2 N px
53 -1.102609 1 Pr dyy 55 -1.102944 1 Pr dzz
Vector 40 Occ=0.000000D+00 E= 2.131649D-01
MO Center= -5.0D-02, 6.6D-04, -1.5D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.308929 1 Pr py 93 -2.748147 1 Pr fxxy
98 -2.664346 1 Pr fyyy 100 -2.670416 1 Pr fyzz
30 -1.179572 1 Pr py 88 -1.180868 1 Pr fyyy
90 -1.183678 1 Pr fyzz 83 -1.102886 1 Pr fxxy
18 -0.753338 1 Pr py 21 0.592358 1 Pr py
Vector 41 Occ=0.000000D+00 E= 2.139159D-01
MO Center= -5.5D-02, 3.9D-04, 2.0D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 6.315952 1 Pr pz 94 -2.749905 1 Pr fxxz
99 -2.667518 1 Pr fyyz 101 -2.673501 1 Pr fzzz
31 -1.180847 1 Pr pz 89 -1.182006 1 Pr fyyz
91 -1.184564 1 Pr fzzz 84 -1.103649 1 Pr fxxz
19 -0.753820 1 Pr pz 22 0.594645 1 Pr pz
Vector 42 Occ=0.000000D+00 E= 2.395068D-01
MO Center= -4.0D-01, 8.4D-05, -1.6D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.984139 1 Pr s 26 4.494583 1 Pr px
56 -4.159479 1 Pr dxx 130 -3.677195 2 N s
59 -3.254529 1 Pr dyy 61 -3.255967 1 Pr dzz
10 -2.794416 1 Pr s 131 2.270008 2 N px
92 -1.885030 1 Pr fxxx 126 1.867032 2 N s
Vector 43 Occ=0.000000D+00 E= 3.533216D-01
MO Center= -1.6D-01, -6.6D-04, 3.3D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.894483 1 Pr dyz 113 -1.040842 1 Pr gyyyz
115 -1.035386 1 Pr gyzzz 106 -1.019881 1 Pr gxxyz
48 -0.636323 1 Pr dyz 36 0.304982 1 Pr dyz
42 0.274536 1 Pr dyz 54 -0.253702 1 Pr dyz
61 0.070692 1 Pr dzz 59 -0.066182 1 Pr dyy
Vector 44 Occ=0.000000D+00 E= 3.534801D-01
MO Center= -1.6D-01, 7.0D-04, -4.0D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.975203 1 Pr dyy 61 -0.918543 1 Pr dzz
112 -0.522749 1 Pr gyyyy 116 0.515974 1 Pr gzzzz
107 0.511158 1 Pr gxxzz 105 -0.508169 1 Pr gxxyy
47 -0.319798 1 Pr dyy 49 0.316468 1 Pr dzz
35 0.153955 1 Pr dyy 37 -0.150977 1 Pr dzz
Vector 45 Occ=0.000000D+00 E= 4.068574D-01
MO Center= -9.4D-02, 2.3D-04, 7.5D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.772935 1 Pr dxz 109 -1.063525 1 Pr gxyyz
111 -1.063243 1 Pr gxzzz 133 -1.016673 2 N pz
104 -0.899977 1 Pr gxxxz 28 0.776243 1 Pr pz
46 -0.614087 1 Pr dxz 31 0.496036 1 Pr pz
34 0.290025 1 Pr dxz 52 -0.290426 1 Pr dxz
Vector 46 Occ=0.000000D+00 E= 4.074455D-01
MO Center= -9.9D-02, 6.8D-04, -9.8D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.770840 1 Pr dxy 108 -1.066532 1 Pr gxyyy
110 -1.068361 1 Pr gxyzz 132 -1.014771 2 N py
103 -0.899572 1 Pr gxxxy 27 0.753984 1 Pr py
45 -0.614314 1 Pr dxy 30 0.497646 1 Pr py
33 0.290291 1 Pr dxy 51 -0.290119 1 Pr dxy
Vector 47 Occ=0.000000D+00 E= 4.144698D-01
MO Center= 9.0D-02, -1.9D-03, 2.7D-04, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 12.574659 1 Pr px 130 -9.515486 2 N s
56 5.192120 1 Pr dxx 126 -4.233044 2 N s
95 -3.846084 1 Pr fxyy 97 -3.846612 1 Pr fxzz
131 3.461351 2 N px 9 3.442156 1 Pr s
92 -3.162097 1 Pr fxxx 29 1.828121 1 Pr px
Vector 48 Occ=0.000000D+00 E= 4.639290D-01
MO Center= 4.8D-01, 1.0D-03, 7.3D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 7.747506 1 Pr px 130 -3.759301 2 N s
92 -3.596932 1 Pr fxxx 9 -3.377514 1 Pr s
95 -2.707311 1 Pr fxyy 97 -2.713298 1 Pr fxzz
61 2.355668 1 Pr dzz 59 2.333116 1 Pr dyy
56 2.219424 1 Pr dxx 131 1.741469 2 N px
Vector 49 Occ=0.000000D+00 E= 6.141167D-01
MO Center= -3.1D-02, -1.2D-04, 3.2D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.729837 1 Pr fxyz 66 -1.024365 1 Pr fxyz
86 -0.722112 1 Pr fxyz 76 -0.457335 1 Pr fxyz
100 -0.320958 1 Pr fyzz 144 0.253478 2 N dyz
97 0.181421 1 Pr fxzz 95 -0.178196 1 Pr fxyy
98 0.106777 1 Pr fyyy 54 0.093179 1 Pr dyz
Vector 50 Occ=0.000000D+00 E= 6.147883D-01
MO Center= -3.0D-02, 3.7D-04, -3.3D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.875164 1 Pr fxyy 97 -1.859715 1 Pr fxzz
65 -0.514165 1 Pr fxyy 67 0.514626 1 Pr fxzz
87 0.365521 1 Pr fxzz 85 -0.361924 1 Pr fxyy
96 0.361168 1 Pr fxyz 99 0.291845 1 Pr fyyz
75 -0.229641 1 Pr fxyy 77 0.230334 1 Pr fxzz
Vector 51 Occ=0.000000D+00 E= 6.302093D-01
MO Center= -1.7D-01, 5.5D-04, 1.5D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.441537 1 Pr fyyz 101 -0.787829 1 Pr fzzz
69 -0.643443 1 Pr fyyz 89 -0.458339 1 Pr fyyz
79 -0.282979 1 Pr fyyz 97 0.241286 1 Pr fxzz
71 0.213244 1 Pr fzzz 95 -0.195187 1 Pr fxyy
100 -0.179518 1 Pr fyzz 91 0.158562 1 Pr fzzz
Vector 52 Occ=0.000000D+00 E= 6.308087D-01
MO Center= -1.7D-01, -6.4D-04, -1.6D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.398040 1 Pr fyzz 98 -0.825677 1 Pr fyyy
70 -0.641899 1 Pr fyzz 96 0.484609 1 Pr fxyz
90 -0.467881 1 Pr fyzz 80 -0.284434 1 Pr fyzz
68 0.215348 1 Pr fyyy 99 0.188516 1 Pr fyyz
88 0.151045 1 Pr fyyy 66 -0.142732 1 Pr fxyz
Vector 53 Occ=0.000000D+00 E= 6.999810D-01
MO Center= -4.7D-01, -1.1D-03, 7.1D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 12.086209 1 Pr s 126 5.620944 2 N s
56 -5.305407 1 Pr dxx 59 -3.797353 1 Pr dyy
61 -3.797237 1 Pr dzz 92 -2.766733 1 Pr fxxx
127 -2.484846 2 N px 8 -1.904759 1 Pr s
10 -1.591603 1 Pr s 53 -1.296166 1 Pr dyy
Vector 54 Occ=0.000000D+00 E= 7.229639D-01
MO Center= 1.8D+00, -3.6D-04, -7.0D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.751483 2 N s 130 -5.100524 2 N s
122 -3.488755 2 N s 9 3.238645 1 Pr s
140 -2.004116 2 N dxx 143 -1.761190 2 N dyy
145 -1.761323 2 N dzz 29 1.189537 1 Pr px
92 0.941415 1 Pr fxxx 131 0.650688 2 N px
Vector 55 Occ=0.000000D+00 E= 7.378391D-01
MO Center= -9.5D-02, -1.7D-04, -2.0D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.231700 1 Pr fxxy 57 0.922443 1 Pr dxy
63 -0.621129 1 Pr fxxy 128 -0.546148 2 N py
24 -0.446366 1 Pr py 100 -0.378902 1 Pr fyzz
103 -0.349362 1 Pr gxxxy 90 0.346602 1 Pr fyzz
98 -0.335747 1 Pr fyyy 88 0.331237 1 Pr fyyy
Vector 56 Occ=0.000000D+00 E= 7.382105D-01
MO Center= -9.6D-02, 3.3D-04, 1.4D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.256609 1 Pr fxxz 58 0.921030 1 Pr dxz
64 -0.621233 1 Pr fxxz 129 -0.546866 2 N pz
25 -0.460258 1 Pr pz 91 0.351516 1 Pr fzzz
104 -0.352397 1 Pr gxxxz 89 0.338367 1 Pr fyyz
101 -0.329379 1 Pr fzzz 99 -0.292315 1 Pr fyyz
Vector 57 Occ=0.000000D+00 E= 7.732703D-01
MO Center= 1.6D-01, 3.8D-04, -6.9D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 9.496694 1 Pr py 98 -6.233304 1 Pr fyyy
100 -6.238568 1 Pr fyzz 93 -6.071243 1 Pr fxxy
24 3.426713 1 Pr py 83 -3.076165 1 Pr fxxy
88 -3.045341 1 Pr fyyy 90 -3.044505 1 Pr fyzz
21 2.455607 1 Pr py 18 -1.796955 1 Pr py
Vector 58 Occ=0.000000D+00 E= 7.744891D-01
MO Center= 1.7D-01, 2.0D-04, -1.8D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 9.471677 1 Pr pz 99 -6.220021 1 Pr fyyz
101 -6.225735 1 Pr fzzz 94 -6.055022 1 Pr fxxz
25 3.431369 1 Pr pz 84 -3.073011 1 Pr fxxz
89 -3.042690 1 Pr fyyz 91 -3.041932 1 Pr fzzz
22 2.451158 1 Pr pz 19 -1.796243 1 Pr pz
Vector 59 Occ=0.000000D+00 E= 8.414852D-01
MO Center= 1.2D+00, 2.3D-03, 1.7D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.642841 2 N s 127 -3.245282 2 N px
92 -2.832256 1 Pr fxxx 95 -2.831627 1 Pr fxyy
97 -2.833672 1 Pr fxzz 26 2.679336 1 Pr px
9 2.262092 1 Pr s 122 -1.435006 2 N s
102 -1.350628 1 Pr gxxxx 130 -1.291976 2 N s
Vector 60 Occ=0.000000D+00 E= 8.431387D-01
MO Center= 1.5D+00, -2.2D-03, -1.9D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.560546 1 Pr py 98 -2.250321 1 Pr fyyy
100 -2.252882 1 Pr fyzz 128 -1.909664 2 N py
93 -1.320910 1 Pr fxxy 83 -0.987946 1 Pr fxxy
24 0.930814 1 Pr py 88 -0.927050 1 Pr fyyy
90 -0.926157 1 Pr fyzz 132 0.868340 2 N py
Vector 61 Occ=0.000000D+00 E= 8.433843D-01
MO Center= 1.5D+00, 3.8D-05, -4.7D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 3.621505 1 Pr pz 99 -2.290698 1 Pr fyyz
101 -2.293152 1 Pr fzzz 129 -1.906617 2 N pz
94 -1.360025 1 Pr fxxz 84 -1.009122 1 Pr fxxz
25 0.957331 1 Pr pz 89 -0.948412 1 Pr fyyz
91 -0.947684 1 Pr fzzz 133 0.865531 2 N pz
Vector 62 Occ=0.000000D+00 E= 9.862818D-01
MO Center= 9.9D-02, -8.5D-05, 8.4D-05, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 21.485169 1 Pr px 95 -10.396008 1 Pr fxyy
97 -10.397212 1 Pr fxzz 130 -8.335329 2 N s
92 -7.217088 1 Pr fxxx 126 -7.097095 2 N s
56 5.355485 1 Pr dxx 82 -3.138879 1 Pr fxxx
85 -3.040056 1 Pr fxyy 87 -3.038948 1 Pr fxzz
Vector 63 Occ=0.000000D+00 E= 1.047449D+00
MO Center= -1.5D-01, -8.0D-05, 7.9D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 4.866315 1 Pr fxxx 26 -4.411574 1 Pr px
126 -2.921832 2 N s 23 -2.577816 1 Pr px
95 2.360711 1 Pr fxyy 97 2.364611 1 Pr fxzz
85 2.087648 1 Pr fxyy 87 2.086986 1 Pr fxzz
82 1.697287 1 Pr fxxx 105 1.204654 1 Pr gxxyy
Vector 64 Occ=0.000000D+00 E= 1.103955D+00
MO Center= 1.1D+00, -6.4D-05, 7.1D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.498682 1 Pr gxxyz 144 1.527451 2 N dyz
96 -1.501865 1 Pr fxyz 54 -0.379827 1 Pr dyz
60 -0.254662 1 Pr dyz 66 0.238375 1 Pr fxyz
113 -0.112385 1 Pr gyyyz 86 0.111323 1 Pr fxyz
105 -0.108963 1 Pr gxxyy 107 0.108549 1 Pr gxxzz
Vector 65 Occ=0.000000D+00 E= 1.104046D+00
MO Center= 1.1D+00, 1.4D-04, -6.7D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.247689 1 Pr gxxyy 107 -1.250217 1 Pr gxxzz
95 -0.764460 1 Pr fxyy 143 0.764288 2 N dyy
145 -0.763292 2 N dzz 97 0.738961 1 Pr fxzz
106 0.217443 1 Pr gxxyz 53 -0.189697 1 Pr dyy
55 0.190461 1 Pr dzz 144 0.132974 2 N dyz
Vector 66 Occ=0.000000D+00 E= 1.363628D+00
MO Center= 7.5D-01, 2.1D-05, -7.3D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -2.046024 1 Pr gxxxy 93 1.965303 1 Pr fxxy
141 1.557944 2 N dxy 51 1.459320 1 Pr dxy
128 -0.756838 2 N py 57 0.646937 1 Pr dxy
24 -0.568985 1 Pr py 27 -0.439386 1 Pr py
88 0.408953 1 Pr fyyy 90 0.406685 1 Pr fyzz
Vector 67 Occ=0.000000D+00 E= 1.363843D+00
MO Center= 7.5D-01, 3.3D-05, 1.0D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -2.051013 1 Pr gxxxz 94 1.963270 1 Pr fxxz
142 1.559060 2 N dxz 52 1.470454 1 Pr dxz
129 -0.757089 2 N pz 58 0.649034 1 Pr dxz
25 -0.566630 1 Pr pz 28 -0.436364 1 Pr pz
89 0.408198 1 Pr fyyz 91 0.406315 1 Pr fzzz
Vector 68 Occ=0.000000D+00 E= 1.459679D+00
MO Center= -1.6D-01, -1.1D-04, -5.8D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -2.487985 1 Pr gyyzz 115 -2.413676 1 Pr gyzzz
113 2.391547 1 Pr gyyyz 116 0.483694 1 Pr gzzzz
112 0.474864 1 Pr gyyyy 8 0.297889 1 Pr s
110 0.158983 1 Pr gxyzz 55 -0.157235 1 Pr dzz
50 -0.148612 1 Pr dxx 53 -0.142652 1 Pr dyy
Vector 69 Occ=0.000000D+00 E= 1.459679D+00
MO Center= -1.6D-01, -1.2D-04, -5.9D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.469602 1 Pr gyyzz 115 -1.733970 1 Pr gyzzz
113 1.712282 1 Pr gyyyz 116 -0.671621 1 Pr gzzzz
112 -0.664180 1 Pr gyyyy 8 -0.415410 1 Pr s
55 0.215103 1 Pr dzz 50 0.207687 1 Pr dxx
53 0.202367 1 Pr dyy 109 -0.168640 1 Pr gxyyz
Vector 70 Occ=0.000000D+00 E= 1.464870D+00
MO Center= -1.5D-01, 4.4D-04, 1.1D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.259685 1 Pr gxyyz 111 -2.072574 1 Pr gxzzz
110 -0.520861 1 Pr gxyzz 108 0.178507 1 Pr gxyyy
114 0.094596 1 Pr gyyzz 112 -0.052376 1 Pr gyyyy
99 0.045588 1 Pr fyyz 115 -0.042429 1 Pr gyzzz
53 0.041395 1 Pr dyy 26 -0.031592 1 Pr px
Vector 71 Occ=0.000000D+00 E= 1.465044D+00
MO Center= -1.5D-01, 1.4D-04, 5.2D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 6.233152 1 Pr gxyzz 108 -2.099149 1 Pr gxyyy
109 0.526981 1 Pr gxyyz 111 -0.172614 1 Pr gxzzz
115 0.129732 1 Pr gyzzz 54 -0.061436 1 Pr dyz
100 0.056642 1 Pr fyzz 114 0.043214 1 Pr gyyzz
Vector 72 Occ=0.000000D+00 E= 1.572868D+00
MO Center= -1.3D-01, -4.0D-04, 2.2D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.520265 1 Pr dyz 113 -7.005817 1 Pr gyyyz
115 -7.005390 1 Pr gyzzz 106 -3.423435 1 Pr gxxyz
48 -1.315067 1 Pr dyz 60 0.929230 1 Pr dyz
36 -0.582785 1 Pr dyz 144 -0.387728 2 N dyz
51 0.369143 1 Pr dxy 108 -0.358817 1 Pr gxyyy
Vector 73 Occ=0.000000D+00 E= 1.573159D+00
MO Center= -1.3D-01, 4.9D-04, -2.7D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.340934 1 Pr dyy 55 -4.168974 1 Pr dzz
112 -3.571963 1 Pr gyyyy 116 3.423251 1 Pr gzzzz
107 1.861483 1 Pr gxxzz 105 -1.565968 1 Pr gxxyy
47 -0.664265 1 Pr dyy 49 0.649350 1 Pr dzz
54 0.651881 1 Pr dyz 113 -0.536114 1 Pr gyyyz
Vector 74 Occ=0.000000D+00 E= 1.595289D+00
MO Center= -1.3D-01, 1.4D-04, 1.4D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.178060 1 Pr dxz 109 -7.520891 1 Pr gxyyz
111 -7.538569 1 Pr gxzzz 104 -4.517225 1 Pr gxxxz
58 1.448084 1 Pr dxz 46 -1.238205 1 Pr dxz
34 -0.570379 1 Pr dxz 94 0.535519 1 Pr fxxz
51 -0.457206 1 Pr dxy 142 0.452676 2 N dxz
Vector 75 Occ=0.000000D+00 E= 1.596429D+00
MO Center= -1.3D-01, -6.1D-04, -1.2D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.191512 1 Pr dxy 108 -7.535859 1 Pr gxyyy
110 -7.557938 1 Pr gxyzz 103 -4.523713 1 Pr gxxxy
57 1.448752 1 Pr dxy 45 -1.240630 1 Pr dxy
33 -0.571161 1 Pr dxy 93 0.555745 1 Pr fxxy
52 0.456555 1 Pr dxz 141 0.456386 2 N dxy
Vector 76 Occ=0.000000D+00 E= 1.604075D+00
MO Center= 1.2D-01, 4.7D-04, 1.8D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.338685 1 Pr dxx 114 3.315299 1 Pr gyyzz
107 -3.110572 1 Pr gxxzz 105 -2.950307 1 Pr gxxyy
55 -1.959179 1 Pr dzz 116 1.779606 1 Pr gzzzz
53 -1.712770 1 Pr dyy 92 1.536717 1 Pr fxxx
112 1.537357 1 Pr gyyyy 130 -1.544137 2 N s
Vector 77 Occ=0.000000D+00 E= 1.620832D+00
MO Center= 2.5D-01, 2.9D-05, 9.2D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 9.202595 1 Pr gxxyz 54 -4.432276 1 Pr dyz
113 2.450431 1 Pr gyyyz 115 2.414811 1 Pr gyzzz
144 -0.985319 2 N dyz 96 0.726390 1 Pr fxyz
48 0.691271 1 Pr dyz 107 0.417439 1 Pr gxxzz
105 -0.404144 1 Pr gxxyy 60 -0.324038 1 Pr dyz
Vector 78 Occ=0.000000D+00 E= 1.621034D+00
MO Center= 2.5D-01, 1.9D-04, -6.7D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.706585 1 Pr gxxyy 107 -4.494035 1 Pr gxxzz
55 2.279148 1 Pr dzz 53 -2.158227 1 Pr dyy
116 -1.271554 1 Pr gzzzz 112 1.165723 1 Pr gyyyy
106 0.820781 1 Pr gxxyz 143 -0.495616 2 N dyy
145 0.488615 2 N dzz 54 -0.395937 1 Pr dyz
Vector 79 Occ=0.000000D+00 E= 1.797584D+00
MO Center= 8.1D-01, -5.5D-05, 1.9D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.107372 2 N s 127 -4.882720 2 N px
9 4.534851 1 Pr s 92 -3.726787 1 Pr fxxx
102 -3.270338 1 Pr gxxxx 56 -3.100508 1 Pr dxx
105 -2.859363 1 Pr gxxyy 107 -2.848584 1 Pr gxxzz
122 -2.131580 2 N s 55 -1.891192 1 Pr dzz
Vector 80 Occ=0.000000D+00 E= 1.950990D+00
MO Center= -1.7D-01, 1.5D-05, -1.5D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.382329 1 Pr py 27 9.071063 1 Pr py
93 -8.059782 1 Pr fxxy 83 -7.968412 1 Pr fxxy
88 -7.996915 1 Pr fyyy 90 -7.991377 1 Pr fyzz
98 -7.923138 1 Pr fyyy 100 -7.925854 1 Pr fyzz
18 -4.919152 1 Pr py 21 3.645543 1 Pr py
Vector 81 Occ=0.000000D+00 E= 1.953286D+00
MO Center= -1.7D-01, 6.2D-05, -2.2D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 14.392838 1 Pr pz 28 9.066669 1 Pr pz
94 -8.059907 1 Pr fxxz 84 -7.984781 1 Pr fxxz
89 -8.005832 1 Pr fyyz 91 -7.999704 1 Pr fzzz
99 -7.920667 1 Pr fyyz 101 -7.923662 1 Pr fzzz
19 -4.921862 1 Pr pz 22 3.651378 1 Pr pz
Vector 82 Occ=0.000000D+00 E= 2.077928D+00
MO Center= 7.9D-01, -1.0D-03, -8.2D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 8.062146 1 Pr gxxxy 51 -5.219003 1 Pr dxy
93 2.685407 1 Pr fxxy 141 2.500800 2 N dxy
108 2.349269 1 Pr gxyyy 110 2.347895 1 Pr gxyzz
128 -1.458627 2 N py 104 0.965730 1 Pr gxxxz
45 0.946783 1 Pr dxy 24 0.692802 1 Pr py
Vector 83 Occ=0.000000D+00 E= 2.078334D+00
MO Center= 7.9D-01, 1.7D-04, 7.3D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 8.059151 1 Pr gxxxz 52 -5.211750 1 Pr dxz
94 2.674072 1 Pr fxxz 142 2.501466 2 N dxz
109 2.344419 1 Pr gxyyz 111 2.341261 1 Pr gxzzz
129 -1.459971 2 N pz 103 -0.966128 1 Pr gxxxy
46 0.944761 1 Pr dxz 25 0.725523 1 Pr pz
Vector 84 Occ=0.000000D+00 E= 2.095543D+00
MO Center= 9.5D-01, 7.5D-04, -3.0D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.382938 2 N s 92 5.027363 1 Pr fxxx
26 -4.700875 1 Pr px 23 -4.144835 1 Pr px
102 3.405832 1 Pr gxxxx 143 -2.744263 2 N dyy
145 -2.743670 2 N dzz 50 -2.679695 1 Pr dxx
122 -2.675493 2 N s 85 2.655218 1 Pr fxyy
Vector 85 Occ=0.000000D+00 E= 2.141494D+00
MO Center= 4.0D-01, -1.0D-04, 1.7D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 17.358257 1 Pr px 23 13.992890 1 Pr px
95 -11.628229 1 Pr fxyy 97 -11.620615 1 Pr fxzz
92 -9.280789 1 Pr fxxx 82 -8.521794 1 Pr fxxx
85 -7.637499 1 Pr fxyy 87 -7.650883 1 Pr fxzz
130 -6.047873 2 N s 17 -4.905405 1 Pr px
Vector 86 Occ=0.000000D+00 E= 2.237251D+00
MO Center= 5.8D-01, -4.7D-05, -2.0D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.018201 2 N s 26 -5.546079 1 Pr px
23 -5.099290 1 Pr px 102 -4.315994 1 Pr gxxxx
95 3.814781 1 Pr fxyy 97 3.828308 1 Pr fxzz
9 3.149917 1 Pr s 114 3.088095 1 Pr gyyzz
82 2.779767 1 Pr fxxx 50 2.705239 1 Pr dxx
Vector 87 Occ=0.000000D+00 E= 2.253425D+00
MO Center= -1.6D-01, 8.9D-04, 4.3D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.008500 1 Pr fyyz 99 -1.505587 1 Pr fyyz
69 -1.025126 1 Pr fyyz 91 -0.993032 1 Pr fzzz
79 -0.891042 1 Pr fyyz 87 -0.669628 1 Pr fxzz
85 0.547700 1 Pr fxyy 101 0.440805 1 Pr fzzz
95 -0.433712 1 Pr fxyy 71 0.329449 1 Pr fzzz
Vector 88 Occ=0.000000D+00 E= 2.254064D+00
MO Center= -1.6D-01, -8.8D-04, -5.1D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 2.927405 1 Pr fyzz 86 -1.581102 1 Pr fxyz
100 -1.380425 1 Pr fyzz 88 -0.990418 1 Pr fyyy
70 -0.984690 1 Pr fyzz 80 -0.850985 1 Pr fyzz
96 0.825689 1 Pr fxyz 66 0.526484 1 Pr fxyz
98 0.524870 1 Pr fyyy 76 0.452446 1 Pr fxyz
Vector 89 Occ=0.000000D+00 E= 2.271738D+00
MO Center= -1.7D-01, -2.6D-04, 8.6D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.843788 1 Pr fxyz 96 -2.514110 1 Pr fxyz
66 -1.620633 1 Pr fxyz 76 -1.406057 1 Pr fxyz
90 0.906419 1 Pr fyzz 106 -0.477817 1 Pr gxxyz
100 -0.405105 1 Pr fyzz 88 -0.377330 1 Pr fyyy
70 -0.307529 1 Pr fyzz 80 -0.268627 1 Pr fyzz
Vector 90 Occ=0.000000D+00 E= 2.272707D+00
MO Center= -1.7D-01, 9.6D-04, -7.2D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.508006 1 Pr fxyy 87 -2.438553 1 Pr fxzz
97 1.327819 1 Pr fxzz 95 -1.238853 1 Pr fxyy
65 -0.828420 1 Pr fxyy 67 0.826981 1 Pr fxzz
89 -0.801839 1 Pr fyyz 77 0.721985 1 Pr fxzz
75 -0.714968 1 Pr fxyy 99 0.411308 1 Pr fyyz
Vector 91 Occ=0.000000D+00 E= 2.318615D+00
MO Center= -2.2D-01, -7.0D-04, -2.5D-03, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.439804 1 Pr fxxy 93 -2.295513 1 Pr fxxy
103 -1.423038 1 Pr gxxxy 63 -1.051164 1 Pr fxxy
90 -0.904792 1 Pr fyzz 73 -0.896868 1 Pr fxxy
100 0.871881 1 Pr fyzz 98 0.747739 1 Pr fyyy
88 -0.645287 1 Pr fyyy 51 0.620110 1 Pr dxy
Vector 92 Occ=0.000000D+00 E= 2.319554D+00
MO Center= -2.2D-01, 3.0D-04, 2.0D-03, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.415707 1 Pr fxxz 94 -2.313298 1 Pr fxxz
104 -1.411180 1 Pr gxxxz 64 -1.052447 1 Pr fxxz
74 -0.901967 1 Pr fxxz 91 -0.792385 1 Pr fzzz
101 0.782427 1 Pr fzzz 99 0.678635 1 Pr fyyz
52 0.615135 1 Pr dxz 89 -0.575391 1 Pr fyyz
Vector 93 Occ=0.000000D+00 E= 2.514684D+00
MO Center= 4.7D-01, 1.8D-05, 1.5D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.630720 1 Pr px 85 -2.974273 1 Pr fxyy
87 -2.987144 1 Pr fxzz 140 -1.649850 2 N dxx
127 1.534493 2 N px 92 -0.759014 1 Pr fxxx
126 0.679329 2 N s 50 0.606378 1 Pr dxx
97 0.599114 1 Pr fxzz 95 0.592744 1 Pr fxyy
Vector 94 Occ=0.000000D+00 E= 2.871807D+00
MO Center= -1.3D-01, -1.6D-05, 2.4D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.812274 1 Pr s 102 -5.703324 1 Pr gxxxx
126 5.491203 2 N s 105 -5.440034 1 Pr gxxyy
107 -5.413793 1 Pr gxxzz 26 -4.875713 1 Pr px
114 -3.846040 1 Pr gyyzz 50 3.423408 1 Pr dxx
44 -3.349466 1 Pr dxx 47 -2.868621 1 Pr dyy
Vector 95 Occ=0.000000D+00 E= 3.915354D+00
MO Center= 1.6D+00, 1.4D-05, 1.1D-05, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 -1.616041 2 N py 103 1.522637 1 Pr gxxxy
120 1.289165 2 N py 51 -0.977453 1 Pr dxy
128 0.748781 2 N py 21 0.577496 1 Pr py
24 0.530311 1 Pr py 88 -0.442528 1 Pr fyyy
90 -0.443396 1 Pr fyzz 93 0.413270 1 Pr fxxy
Vector 96 Occ=0.000000D+00 E= 3.915441D+00
MO Center= 1.6D+00, -2.5D-06, 3.4D-06, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -1.616044 2 N pz 104 1.522830 1 Pr gxxxz
121 1.289153 2 N pz 52 -0.977478 1 Pr dxz
129 0.748741 2 N pz 22 0.577203 1 Pr pz
25 0.530523 1 Pr pz 89 -0.442338 1 Pr fyyz
91 -0.443047 1 Pr fzzz 94 0.413261 1 Pr fxxz
Vector 97 Occ=0.000000D+00 E= 4.171033D+00
MO Center= -1.6D-01, -3.5D-04, -1.5D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 20.438005 1 Pr py 21 18.186091 1 Pr py
83 -16.371414 1 Pr fxxy 88 -16.354525 1 Pr fyyy
90 -16.350959 1 Pr fyzz 18 -10.726947 1 Pr py
98 -6.828712 1 Pr fyyy 100 -6.829866 1 Pr fyzz
27 6.695224 1 Pr py 93 -6.701796 1 Pr fxxy
Vector 98 Occ=0.000000D+00 E= 4.174603D+00
MO Center= -1.6D-01, 2.5D-04, 1.5D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 20.435388 1 Pr pz 22 18.207937 1 Pr pz
84 -16.382439 1 Pr fxxz 89 -16.360308 1 Pr fyyz
91 -16.356254 1 Pr fzzz 19 -10.738624 1 Pr pz
99 -6.825784 1 Pr fyyz 101 -6.827112 1 Pr fzzz
28 6.692393 1 Pr pz 94 -6.697417 1 Pr fxxz
Vector 99 Occ=0.000000D+00 E= 4.257028D+00
MO Center= 2.5D-01, 1.3D-04, -2.1D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 21.879862 1 Pr px 20 17.758082 1 Pr px
82 -17.244095 1 Pr fxxx 85 -17.190605 1 Pr fxyy
87 -17.192623 1 Pr fxzz 26 12.614305 1 Pr px
17 -11.203221 1 Pr px 95 -10.004843 1 Pr fxyy
97 -10.003994 1 Pr fxzz 92 -8.020419 1 Pr fxxx
Vector 100 Occ=0.000000D+00 E= 4.411062D+00
MO Center= -1.6D-01, -2.0D-04, 2.5D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 20.752938 1 Pr dyz 106 -12.718741 1 Pr gxxyz
113 -12.676140 1 Pr gyyyz 115 -12.675899 1 Pr gyzzz
48 -8.409512 1 Pr dyz 42 1.794757 1 Pr dyz
51 0.795860 1 Pr dxy 36 0.705646 1 Pr dyz
55 0.531026 1 Pr dzz 103 -0.504594 1 Pr gxxxy
Vector 101 Occ=0.000000D+00 E= 4.411304D+00
MO Center= -1.6D-01, 4.5D-04, -2.0D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 10.676927 1 Pr dyy 55 -10.023182 1 Pr dzz
107 6.560439 1 Pr gxxzz 112 -6.515800 1 Pr gyyyy
105 -6.125848 1 Pr gxxyy 116 6.127876 1 Pr gzzzz
47 -4.304710 1 Pr dyy 49 4.083619 1 Pr dzz
52 1.118107 1 Pr dxz 54 0.982914 1 Pr dyz
Vector 102 Occ=0.000000D+00 E= 4.458143D+00
MO Center= -1.2D-01, 2.4D-04, -1.4D-03, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 21.320490 1 Pr dxz 104 -13.487757 1 Pr gxxxz
109 -13.012763 1 Pr gxyyz 111 -13.012768 1 Pr gxzzz
46 -8.521349 1 Pr dxz 40 1.800735 1 Pr dxz
51 -0.844055 1 Pr dxy 34 0.695045 1 Pr dxz
53 -0.603228 1 Pr dyy 58 0.545453 1 Pr dxz
Vector 103 Occ=0.000000D+00 E= 4.460110D+00
MO Center= -1.2D-01, -4.0D-03, -9.5D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.331505 1 Pr dxy 103 -13.493065 1 Pr gxxxy
108 -13.019215 1 Pr gxyyy 110 -13.019338 1 Pr gxyzz
45 -8.527300 1 Pr dxy 39 1.802829 1 Pr dxy
52 0.841572 1 Pr dxz 54 -0.767929 1 Pr dyz
33 0.695302 1 Pr dxy 57 0.546023 1 Pr dxy
Vector 104 Occ=0.000000D+00 E= 4.478047D+00
MO Center= -2.5D-01, 3.6D-03, 2.1D-03, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 11.693963 1 Pr dxx 23 9.617584 1 Pr px
102 -7.967304 1 Pr gxxxx 85 -7.507150 1 Pr fxyy
87 -7.509024 1 Pr fxzz 82 -7.295973 1 Pr fxxx
20 7.079722 1 Pr px 114 6.747980 1 Pr gyyzz
55 -6.314850 1 Pr dzz 26 5.493361 1 Pr px
Vector 105 Occ=0.000000D+00 E= 4.806262D+00
MO Center= 1.3D+00, -1.1D-05, -1.6D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.187712 1 Pr px 123 2.542475 2 N px
102 2.469730 1 Pr gxxxx 140 -1.960701 2 N dxx
126 -1.767554 2 N s 26 1.669449 1 Pr px
127 1.563552 2 N px 95 -1.525654 1 Pr fxyy
97 -1.525261 1 Pr fxzz 92 1.460697 1 Pr fxxx
Vector 106 Occ=0.000000D+00 E= 4.849222D+00
MO Center= 1.7D+00, 2.2D-06, 9.5D-06, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.956935 2 N dyz 144 -1.020995 2 N dyz
106 0.581484 1 Pr gxxyz 96 0.477831 1 Pr fxyz
86 -0.128658 1 Pr fxyz 137 -0.096804 2 N dyy
139 0.096815 2 N dzz 60 0.093946 1 Pr dyz
113 -0.086242 1 Pr gyyyz 115 -0.086287 1 Pr gyzzz
Vector 107 Occ=0.000000D+00 E= 4.849226D+00
MO Center= 1.7D+00, 5.0D-06, -3.2D-06, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.978486 2 N dyy 139 -0.978450 2 N dzz
143 -0.510493 2 N dyy 145 0.510508 2 N dzz
105 0.290308 1 Pr gxxyy 107 -0.291166 1 Pr gxxzz
95 0.239119 1 Pr fxyy 97 -0.238768 1 Pr fxzz
138 0.193619 2 N dyz 144 -0.101018 2 N dyz
Vector 108 Occ=0.000000D+00 E= 5.068051D+00
MO Center= 1.7D+00, 3.8D-06, 4.5D-06, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.172040 1 Pr dxz 104 -2.099716 1 Pr gxxxz
136 1.648139 2 N dxz 51 1.553790 1 Pr dxy
103 -1.499893 1 Pr gxxxy 94 -1.358423 1 Pr fxxz
109 -1.360873 1 Pr gxyyz 111 -1.360951 1 Pr gxzzz
142 -1.354597 2 N dxz 25 1.184209 1 Pr pz
Vector 109 Occ=0.000000D+00 E= 5.068060D+00
MO Center= 1.7D+00, 2.9D-06, -6.6D-06, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.179984 1 Pr dxy 103 -2.104676 1 Pr gxxxy
135 1.648063 2 N dxy 52 -1.546826 1 Pr dxz
104 1.495541 1 Pr gxxxz 108 -1.365700 1 Pr gxyyy
110 -1.365794 1 Pr gxyzz 93 -1.358773 1 Pr fxxy
141 -1.354618 2 N dxy 24 1.184731 1 Pr py
Vector 110 Occ=0.000000D+00 E= 5.358689D+00
MO Center= 1.4D+00, -9.7D-06, 6.7D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.993388 2 N s 50 3.654108 1 Pr dxx
102 -3.138541 1 Pr gxxxx 114 2.687930 1 Pr gyyzz
55 -2.442071 1 Pr dzz 53 -2.409607 1 Pr dyy
20 2.224829 1 Pr px 105 -2.174948 1 Pr gxxyy
107 -2.155358 1 Pr gxxzz 127 -1.900144 2 N px
Vector 111 Occ=0.000000D+00 E= 6.916427D+00
MO Center= -1.6D-01, 9.9D-05, -1.3D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.758717 1 Pr fxyz 80 -2.792101 1 Pr fyzz
86 -2.413861 1 Pr fxyz 66 -2.350420 1 Pr fxyz
90 1.847213 1 Pr fyzz 70 1.757646 1 Pr fyzz
78 1.015249 1 Pr fyyy 96 0.783908 1 Pr fxyz
68 -0.628684 1 Pr fyyy 88 -0.581346 1 Pr fyyy
Vector 112 Occ=0.000000D+00 E= 6.916788D+00
MO Center= -1.6D-01, -9.7D-05, 1.2D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 3.237025 1 Pr fyyz 69 -2.020681 1 Pr fyyz
89 -1.993497 1 Pr fyyz 75 1.534783 1 Pr fxyy
77 -1.502074 1 Pr fxzz 81 -0.978749 1 Pr fzzz
85 -0.980515 1 Pr fxyy 87 0.969740 1 Pr fxzz
65 -0.958078 1 Pr fxyy 67 0.940929 1 Pr fxzz
Vector 113 Occ=0.000000D+00 E= 6.931998D+00
MO Center= -1.6D-01, 1.6D-04, 1.8D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.190005 1 Pr fxyz 86 -2.688105 1 Pr fxyz
66 -2.622303 1 Pr fxyz 80 1.513509 1 Pr fyzz
73 1.483454 1 Pr fxxy 78 -0.995742 1 Pr fyyy
83 -0.982175 1 Pr fxxy 70 -0.951611 1 Pr fyzz
90 -0.953900 1 Pr fyzz 63 -0.916666 1 Pr fxxy
Vector 114 Occ=0.000000D+00 E= 6.933164D+00
MO Center= -1.6D-01, -1.4D-05, -1.6D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.358898 1 Pr fxyy 77 -2.363395 1 Pr fxzz
79 -1.851715 1 Pr fyyz 85 -1.548283 1 Pr fxyy
65 -1.479838 1 Pr fxyy 67 1.475816 1 Pr fxzz
87 1.481079 1 Pr fxzz 76 -1.320937 1 Pr fxyz
89 1.239400 1 Pr fyyz 74 1.192420 1 Pr fxxz
Vector 115 Occ=0.000000D+00 E= 6.954009D+00
MO Center= -1.6D-01, -1.6D-04, -8.3D-04, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.524438 1 Pr fxxy 83 -2.310949 1 Pr fxxy
63 -2.179366 1 Pr fxxy 80 -1.913060 1 Pr fyzz
76 -1.674568 1 Pr fxyz 90 1.261402 1 Pr fyzz
70 1.198049 1 Pr fyzz 86 1.072854 1 Pr fxyz
66 1.049555 1 Pr fxyz 93 0.858606 1 Pr fxxy
Vector 116 Occ=0.000000D+00 E= 6.955229D+00
MO Center= -1.6D-01, 7.2D-05, 6.8D-04, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.655533 1 Pr fxxz 84 -2.283178 1 Pr fxxz
64 -2.248263 1 Pr fxxz 81 -1.140404 1 Pr fzzz
94 0.912098 1 Pr fxxz 91 0.884105 1 Pr fzzz
77 0.743017 1 Pr fxzz 71 0.725432 1 Pr fzzz
75 -0.726428 1 Pr fxyy 87 -0.472808 1 Pr fxzz
Vector 117 Occ=0.000000D+00 E= 7.260744D+00
MO Center= -3.2D-02, 7.0D-06, 9.5D-05, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 3.636936 1 Pr fxyy 87 3.651368 1 Pr fxzz
23 -3.301647 1 Pr px 77 -2.171773 1 Pr fxzz
75 -2.148991 1 Pr fxyy 72 1.863449 1 Pr fxxx
20 -1.774802 1 Pr px 67 1.414340 1 Pr fxzz
65 1.399876 1 Pr fxyy 17 1.386580 1 Pr px
Vector 118 Occ=0.000000D+00 E= 7.930259D+00
MO Center= -2.2D-01, -1.4D-04, 6.8D-06, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.513801 1 Pr s 105 -5.214997 1 Pr gxxyy
107 -5.193755 1 Pr gxxzz 44 -4.766371 1 Pr dxx
47 -4.362450 1 Pr dyy 49 -4.342518 1 Pr dzz
114 -4.120652 1 Pr gyyzz 20 3.617267 1 Pr px
102 -3.563257 1 Pr gxxxx 50 3.038488 1 Pr dxx
Vector 119 Occ=0.000000D+00 E= 8.431179D+00
MO Center= -1.6D-01, 1.3D-04, -6.3D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 40.440461 1 Pr py 18 -23.022953 1 Pr py
83 -20.877373 1 Pr fxxy 88 -20.862903 1 Pr fyyy
90 -20.857297 1 Pr fyzz 24 18.380177 1 Pr py
73 -5.167608 1 Pr fxxy 78 -5.179545 1 Pr fyyy
80 -5.188160 1 Pr fyzz 98 -4.970826 1 Pr fyyy
Vector 120 Occ=0.000000D+00 E= 8.437262D+00
MO Center= -1.6D-01, 3.5D-05, -1.9D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 40.432575 1 Pr pz 19 -23.008944 1 Pr pz
84 -20.880969 1 Pr fxxz 89 -20.857253 1 Pr fyyz
91 -20.850735 1 Pr fzzz 25 18.371819 1 Pr pz
81 -5.191931 1 Pr fzzz 74 -5.156619 1 Pr fxxz
79 -5.181973 1 Pr fyyz 99 -4.968424 1 Pr fyyz
Vector 121 Occ=0.000000D+00 E= 8.580694D+00
MO Center= -6.9D-02, -4.7D-05, 2.3D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 42.048094 1 Pr px 17 -24.590620 1 Pr px
82 -22.790166 1 Pr fxxx 85 -22.686151 1 Pr fxyy
87 -22.688446 1 Pr fxzz 23 20.658305 1 Pr px
26 8.963353 1 Pr px 95 -7.316059 1 Pr fxyy
97 -7.315292 1 Pr fxzz 92 -6.755608 1 Pr fxxx
Vector 122 Occ=0.000000D+00 E= 1.114485D+01
MO Center= -1.6D-01, -2.2D-04, 1.4D-04, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 15.524923 1 Pr dyz 48 -9.204088 1 Pr dyz
106 -9.068688 1 Pr gxxyz 113 -9.055098 1 Pr gyyyz
115 -9.055146 1 Pr gyzzz 42 6.989737 1 Pr dyz
53 -3.665747 1 Pr dyy 55 3.477959 1 Pr dzz
36 -3.102674 1 Pr dyz 47 2.165960 1 Pr dyy
Vector 123 Occ=0.000000D+00 E= 1.114489D+01
MO Center= -1.6D-01, 2.2D-04, -2.7D-04, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 8.022089 1 Pr dyy 55 -7.372236 1 Pr dzz
54 7.209618 1 Pr dyz 47 -4.730011 1 Pr dyy
107 4.732034 1 Pr gxxzz 112 -4.670945 1 Pr gyyyy
49 4.396693 1 Pr dzz 116 4.307993 1 Pr gzzzz
48 -4.274288 1 Pr dyz 105 -4.260370 1 Pr gxxyy
Vector 124 Occ=0.000000D+00 E= 1.117134D+01
MO Center= -1.6D-01, 2.1D-05, 2.9D-04, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 17.515510 1 Pr dxz 104 -10.458743 1 Pr gxxxz
46 -10.253521 1 Pr dxz 109 -10.229395 1 Pr gxyyz
111 -10.229389 1 Pr gxzzz 40 7.698572 1 Pr dxz
34 -3.400569 1 Pr dxz 53 -1.395745 1 Pr dyy
55 1.259042 1 Pr dzz 47 0.821886 1 Pr dyy
Vector 125 Occ=0.000000D+00 E= 1.117447D+01
MO Center= -1.6D-01, 3.7D-05, -1.3D-04, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.630311 1 Pr dxy 103 -10.527256 1 Pr gxxxy
45 -10.321164 1 Pr dxy 108 -10.296370 1 Pr gxyyy
110 -10.296350 1 Pr gxyzz 39 7.749952 1 Pr dxy
33 -3.423417 1 Pr dxy 54 -1.794740 1 Pr dyz
48 1.064438 1 Pr dyz 106 1.048370 1 Pr gxxyz
Vector 126 Occ=0.000000D+00 E= 1.126974D+01
MO Center= -1.5D-01, -2.6D-05, -1.8D-05, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 11.115900 1 Pr dxx 102 -7.033102 1 Pr gxxxx
44 -6.554549 1 Pr dxx 114 6.050572 1 Pr gyyzz
55 -5.910951 1 Pr dzz 53 -4.825403 1 Pr dyy
38 4.599627 1 Pr dxx 105 -4.065245 1 Pr gxxyy
107 -3.431269 1 Pr gxxzz 116 3.342027 1 Pr gzzzz
Vector 127 Occ=0.000000D+00 E= 1.272951D+01
MO Center= 1.7D+00, -2.0D-08, 1.4D-07, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.228598 2 N s 126 5.401519 2 N s
134 -3.194810 2 N dxx 137 -3.209814 2 N dyy
139 -3.209815 2 N dzz 143 -2.333728 2 N dyy
145 -2.333731 2 N dzz 140 -2.231811 2 N dxx
118 -1.853871 2 N s 130 -1.152369 2 N s
Vector 128 Occ=0.000000D+00 E= 1.837267D+01
MO Center= -1.6D-01, 2.9D-06, 2.5D-06, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 23.726061 1 Pr py 73 -17.803414 1 Pr fxxy
78 -17.805461 1 Pr fyyy 80 -17.804995 1 Pr fyzz
21 15.812151 1 Pr py 83 -10.869678 1 Pr fxxy
88 -10.864684 1 Pr fyyy 90 -10.865006 1 Pr fyzz
24 10.006224 1 Pr py 15 9.805631 1 Pr py
Vector 129 Occ=0.000000D+00 E= 1.838254D+01
MO Center= -1.6D-01, -4.9D-08, -5.0D-06, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 23.731909 1 Pr pz 74 -17.802346 1 Pr fxxz
79 -17.803783 1 Pr fyyz 81 -17.803319 1 Pr fzzz
22 15.800918 1 Pr pz 84 -10.863635 1 Pr fxxz
89 -10.859101 1 Pr fyyz 91 -10.859424 1 Pr fzzz
25 10.001563 1 Pr pz 16 9.805522 1 Pr pz
Vector 130 Occ=0.000000D+00 E= 1.846613D+01
MO Center= -1.6D-01, -3.4D-07, 3.3D-06, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 22.834560 1 Pr px 72 -18.139414 1 Pr fxxx
75 -18.138470 1 Pr fxyy 77 -18.138562 1 Pr fxzz
20 17.434021 1 Pr px 82 -12.267596 1 Pr fxxx
85 -12.260437 1 Pr fxyy 87 -12.260364 1 Pr fxzz
23 11.527006 1 Pr px 14 9.912645 1 Pr px
Vector 131 Occ=0.000000D+00 E= 2.460233D+01
MO Center= -1.5D-01, -1.7D-08, 8.4D-08, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 31.746859 1 Pr s 4 -21.523660 1 Pr s
32 -12.181348 1 Pr dxx 35 -12.140396 1 Pr dyy
37 -12.139845 1 Pr dzz 3 10.652192 1 Pr s
8 6.022365 1 Pr s 7 4.264071 1 Pr s
2 -4.168411 1 Pr s 44 -4.111528 1 Pr dxx
Vector 132 Occ=0.000000D+00 E= 4.945919D+01
MO Center= 1.7D+00, 1.7D-08, 3.3D-08, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.902510 2 N s 122 5.411965 2 N s
118 -4.331576 2 N s 117 2.612703 2 N s
137 -2.473333 2 N dyy 139 -2.473332 2 N dzz
134 -2.448953 2 N dxx 143 -2.357452 2 N dyy
145 -2.357453 2 N dzz 140 -2.313359 2 N dxx
Vector 133 Occ=0.000000D+00 E= 6.244739D+01
MO Center= -1.6D-01, 4.9D-06, 2.8D-07, r^2= 9.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 22.850781 1 Pr py 73 -10.457812 1 Pr fxxy
78 -10.458553 1 Pr fyyy 80 -10.458594 1 Pr fyzz
15 8.519575 1 Pr py 24 3.228163 1 Pr py
12 3.086255 1 Pr py 83 -2.649049 1 Pr fxxy
88 -2.647134 1 Pr fyyy 90 -2.647114 1 Pr fyzz
Vector 134 Occ=0.000000D+00 E= 6.245858D+01
MO Center= -1.6D-01, -3.8D-07, 8.5D-06, r^2= 9.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 22.846135 1 Pr pz 74 -10.455289 1 Pr fxxz
79 -10.456103 1 Pr fyyz 81 -10.456115 1 Pr fzzz
16 8.518000 1 Pr pz 25 3.227126 1 Pr pz
13 3.085652 1 Pr pz 84 -2.648113 1 Pr fxxz
89 -2.646161 1 Pr fyyz 91 -2.646155 1 Pr fzzz
Vector 135 Occ=0.000000D+00 E= 6.248712D+01
MO Center= -1.6D-01, -3.5D-06, -7.5D-06, r^2= 9.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 22.635902 1 Pr px 72 -10.602347 1 Pr fxxx
75 -10.602162 1 Pr fxyy 77 -10.602130 1 Pr fxzz
14 8.583552 1 Pr px 23 3.758912 1 Pr px
82 -3.130854 1 Pr fxxx 85 -3.127135 1 Pr fxyy
87 -3.127152 1 Pr fxzz 11 3.096727 1 Pr px
Vector 136 Occ=0.000000D+00 E= 8.662862D+01
MO Center= -1.6D-01, -8.1D-07, -1.3D-06, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 35.144571 1 Pr s 4 -28.919269 1 Pr s
3 20.935411 1 Pr s 32 -11.454555 1 Pr dxx
35 -11.439471 1 Pr dyy 37 -11.439445 1 Pr dzz
2 -9.495616 1 Pr s 8 4.271681 1 Pr s
7 4.196070 1 Pr s 44 -2.635133 1 Pr dxx
Vector 137 Occ=0.000000D+00 E= 1.004191D+02
MO Center= -1.6D-01, 3.2D-08, 4.5D-07, r^2= 4.8D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 8.368562 1 Pr s 5 7.687740 1 Pr s
4 -7.078737 1 Pr s 2 -5.038857 1 Pr s
32 -2.253445 1 Pr dxx 35 -2.251131 1 Pr dyy
37 -2.251125 1 Pr dzz 1 1.179134 1 Pr s
6 -1.115740 1 Pr s 8 0.846151 1 Pr s
Vector 138 Occ=0.000000D+00 E= 1.574115D+02
MO Center= -1.6D-01, 2.1D-07, 3.4D-07, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 36.508291 1 Pr px 14 -26.722295 1 Pr px
62 -24.282450 1 Pr fxxx 65 -24.282338 1 Pr fxyy
67 -24.282386 1 Pr fxzz 72 -15.483084 1 Pr fxxx
75 -15.483269 1 Pr fxyy 77 -15.483232 1 Pr fxzz
20 -9.608856 1 Pr px 19 7.286896 1 Pr pz
Vector 139 Occ=0.000000D+00 E= 1.574230D+02
MO Center= -1.6D-01, -2.1D-07, 2.9D-08, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 36.948433 1 Pr py 15 -27.043528 1 Pr py
63 -24.571794 1 Pr fxxy 68 -24.571863 1 Pr fyyy
70 -24.571842 1 Pr fyzz 73 -15.661672 1 Pr fxxy
78 -15.661650 1 Pr fyyy 80 -15.661666 1 Pr fyzz
21 -9.741073 1 Pr py 19 -5.424393 1 Pr pz
Vector 140 Occ=0.000000D+00 E= 1.574351D+02
MO Center= -1.6D-01, -2.4D-08, -1.9D-07, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 36.393049 1 Pr pz 16 -26.636729 1 Pr pz
64 -24.202310 1 Pr fxxz 69 -24.202309 1 Pr fyyz
71 -24.202305 1 Pr fzzz 74 -15.426259 1 Pr fxxz
79 -15.426290 1 Pr fyyz 81 -15.426293 1 Pr fzzz
22 -9.594503 1 Pr pz 17 -7.834530 1 Pr px
Vector 141 Occ=0.000000D+00 E= 2.467810D+02
MO Center= -1.6D-01, -3.2D-08, -4.2D-07, r^2= 3.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 21.421781 1 Pr s 5 21.363547 1 Pr s
4 -19.247726 1 Pr s 2 -11.835602 1 Pr s
32 -6.464706 1 Pr dxx 35 -6.456902 1 Pr dyy
37 -6.456890 1 Pr dzz 6 -2.708170 1 Pr s
8 2.555649 1 Pr s 7 2.379995 1 Pr s
Vector 142 Occ=0.000000D+00 E= 4.775637D+02
MO Center= -1.6D-01, 1.4D-09, -4.1D-08, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 22.942417 1 Pr s 5 17.098509 1 Pr s
2 -16.737245 1 Pr s 4 -15.767865 1 Pr s
32 -4.904982 1 Pr dxx 35 -4.899021 1 Pr dyy
37 -4.899021 1 Pr dzz 6 -3.186937 1 Pr s
8 2.090469 1 Pr s 7 1.799640 1 Pr s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 8 7 10 9 6
overlap 1.000 1.000 1.000 1.000 1.000 0.889 0.769 0.607 0.877 0.808
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 18 16 17 30 31
overlap 1.000 1.000 1.000 1.000 0.998 0.968 0.837 0.863 0.730 0.706
alpha 21 22 23 24 25 26 27 28 29 30
beta 19 23 24 22 20 21 25 26 27 28
overlap 0.993 0.854 0.833 0.837 0.871 0.854 0.946 0.910 0.977 0.979
alpha 31 32 33 34 35 36 37 38 39 40
beta 29 32 33 34 35 36 37 38 39 40
overlap 0.966 0.993 0.991 0.991 0.987 0.994 0.994 0.961 0.966 0.998
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 44 43 46 45 47 48 50 49
overlap 0.998 0.988 0.998 0.999 0.998 0.998 0.980 0.975 0.838 0.780
alpha 51 52 53 54 55 56 57 58 59 60
beta 52 51 53 54 56 55 57 58 59 60
overlap 0.786 0.846 0.980 0.977 0.951 0.951 0.998 0.998 0.996 0.999
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 65 64 66 67 68 69 71
overlap 0.998 0.999 0.998 1.000 1.000 0.998 0.998 0.850 0.850 0.999
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 73 72 75 74 76 78 77 79 80
overlap 0.999 0.991 0.992 0.995 0.994 0.997 0.995 0.995 0.998 1.000
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 89 90 86 87 88
overlap 1.000 0.999 0.999 0.995 0.995 0.771 0.798 0.999 0.832 0.809
alpha 91 92 93 94 95 96 97 98 99 100
beta 92 91 93 94 95 96 97 98 99 101
overlap 0.974 0.968 0.999 1.000 0.998 0.998 1.000 1.000 1.000 0.994
alpha 101 102 103 104 105 106 107 108 109 110
beta 100 103 102 104 105 107 106 109 108 110
overlap 0.996 0.997 0.997 0.997 1.000 1.000 1.000 0.735 0.735 1.000
alpha 111 112 113 114 115 116 117 118 119 120
beta 113 114 112 111 116 115 117 118 119 120
overlap 0.704 0.762 0.859 0.881 0.827 0.788 1.000 1.000 1.000 1.000
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 123 122 125 124 126 127 128 129 130
overlap 1.000 0.843 0.849 0.983 0.978 0.998 1.000 1.000 1.000 1.000
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 134 133 135 136 137 140 139 138
overlap 1.000 1.000 0.999 1.000 1.000 1.000 1.000 0.992 0.999 0.992
alpha 141 142
beta 141 142
overlap 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 6.0055 (Exact = 6.0000)
center of mass
--------------
x = 0.01044870 y = -0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 -0.000000000000 0.000000000000
-0.000000000000 155.286242205781 0.000000000000
0.000000000000 0.000000000000 155.286242205781
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -17.000000 38.000000
1 1 0 0 -1.262927 -7.022674 -7.084986 12.844734
1 0 1 0 0.001395 -0.000300 0.001695 -0.000000
1 0 0 1 0.000605 0.000366 0.000238 0.000000
2 2 0 0 -34.725546 -63.706141 -44.980982 73.961577
2 1 1 0 -0.000712 -0.004333 0.003622 0.000000
2 1 0 1 -0.013769 -0.016410 0.002640 -0.000000
2 0 2 0 -28.874892 -19.132480 -9.742412 0.000000
2 0 1 1 0.000948 0.001824 -0.000876 -0.000000
2 0 0 2 -28.892586 -19.159723 -9.732863 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 38
Alpha electrons : 21
Beta electrons : 17
Charge : 0
Spin multiplicity: 5
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 145
number of shells: 38
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Pr 1.85 123 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=b3lyp formula=N1Pr1 charge=0 mult=5
charge = 0.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Pr -0.305176 -0.000000 0.000000 0.000046 0.000081 0.000019
2 N 3.186455 0.000000 -0.000000 -0.000046 -0.000081 -0.000019
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 2.46 |
----------------------------------------
| WALL | 0.02 | 2.95 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -571.71426242 1.1D-07 0.00008 0.00005 0.00016 0.00028 2110.2
ok ok ok ok
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -571.71426242 1.1D-07 0.00008 0.00005 0.00016 0.00028 2110.2
ok ok ok ok
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Pr 59.0000 -0.16149214 -0.00000000 0.00000000
2 N 7.0000 1.68619957 0.00000000 -0.00000000
Atomic Mass
-----------
Pr 140.907400
N 14.003070
Effective nuclear repulsion energy (a.u.) 118.2828298488
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
4.2998087171 -0.0000000000 0.0000000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 N | 1 Pr | 3.49163 | 1.84769
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
Task times cpu: 1876.1s wall: 2108.9s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=N1Pr1 charge=0 mult=5
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
Pr Def2-TZVP 27 116 10s7p5d4f1g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 38
Alpha electrons : 21
Beta electrons : 17
Charge : 0
Spin multiplicity: 5
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 145
number of shells: 38
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Pr 1.85 123 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
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.69293E-08
Largest S eigenvalue : 6.13418E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
9.69D-08 3.02D-06 6.13D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=N1Pr1 charge=0 mult=5
Time after variat. SCF: 2112.1
Time prior to 1st pass: 2112.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.22 62220668
Stack Space remaining (MW): 62.26 62257948
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -571.7142625802 -6.34D+02 3.94D-06 5.38D-08 2113.9
1.39D-06 3.95D-08
d= 0,ls=0.0,diis 2 -571.7142625703 9.90D-09 2.31D-06 1.03D-07 2115.6
1.10D-06 7.61D-08
Total DFT energy = -571.714262570323
One electron energy = -1088.448047223493
Coulomb energy = 493.844701361236
Exchange-Corr. energy = -39.259522221823
Nuclear repulsion energy = 62.148605513757
Numeric. integr. density = 38.000002915323
Total iterative time = 3.5s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.429767D+01
MO Center= 1.7D+00, 8.0D-08, -4.5D-09, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.558780 2 N s 118 0.458131 2 N s
126 0.038939 2 N s 122 0.026391 2 N s
Vector 2 Occ=1.000000D+00 E=-1.161335D+01
MO Center= -1.6D-01, 4.5D-06, 2.6D-06, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.107408 1 Pr s 4 -1.001682 1 Pr s
3 0.572719 1 Pr s 2 -0.200663 1 Pr s
7 0.162988 1 Pr s 6 0.081698 1 Pr s
8 0.074247 1 Pr s 55 -0.053580 1 Pr dzz
53 -0.053232 1 Pr dyy 50 -0.048959 1 Pr dxx
Vector 3 Occ=1.000000D+00 E=-8.349327D+00
MO Center= -1.6D-01, -1.1D-05, 2.2D-05, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.703448 1 Pr px 11 0.312585 1 Pr px
17 -0.102737 1 Pr px
Vector 4 Occ=1.000000D+00 E=-8.334435D+00
MO Center= -1.6D-01, 6.2D-07, -2.3D-05, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.700920 1 Pr py 12 0.311196 1 Pr py
18 -0.098507 1 Pr py 16 0.064995 1 Pr pz
13 0.028849 1 Pr pz
Vector 5 Occ=1.000000D+00 E=-8.328110D+00
MO Center= -1.6D-01, 9.1D-06, 7.3D-07, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.700959 1 Pr pz 13 0.311108 1 Pr pz
19 -0.098128 1 Pr pz 15 -0.064889 1 Pr py
12 -0.028808 1 Pr py
Vector 6 Occ=1.000000D+00 E=-4.433959D+00
MO Center= -1.6D-01, 9.3D-07, 6.2D-05, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.013479 1 Pr dxy 39 0.634560 1 Pr dxy
45 0.236772 1 Pr dxy 36 -0.172634 1 Pr dyz
42 -0.107663 1 Pr dyz 34 0.073330 1 Pr dxz
40 0.045931 1 Pr dxz 48 -0.040865 1 Pr dyz
Vector 7 Occ=1.000000D+00 E=-4.422898D+00
MO Center= -1.6D-01, -3.2D-05, -1.9D-04, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.929624 1 Pr dxz 40 0.583138 1 Pr dxz
37 0.247587 1 Pr dzz 46 0.217023 1 Pr dxz
35 -0.164581 1 Pr dyy 43 0.154991 1 Pr dzz
41 -0.102575 1 Pr dyy 32 -0.083794 1 Pr dxx
33 -0.068255 1 Pr dxy 49 0.058369 1 Pr dzz
Vector 8 Occ=1.000000D+00 E=-4.415277D+00
MO Center= -1.6D-01, -4.7D-05, 5.9D-05, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.506565 1 Pr dzz 32 -0.437623 1 Pr dxx
34 -0.368630 1 Pr dxz 43 0.318144 1 Pr dzz
38 -0.274547 1 Pr dxx 40 -0.231715 1 Pr dxz
36 -0.136109 1 Pr dyz 49 0.118386 1 Pr dzz
44 -0.100927 1 Pr dxx 46 -0.085705 1 Pr dxz
Vector 9 Occ=1.000000D+00 E=-4.412237D+00
MO Center= -1.6D-01, 6.0D-05, -2.4D-05, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.004898 1 Pr dyz 42 0.630002 1 Pr dyz
48 0.235774 1 Pr dyz 33 0.174063 1 Pr dxy
39 0.109587 1 Pr dxy 34 -0.086415 1 Pr dxz
37 0.063780 1 Pr dzz 40 -0.054342 1 Pr dxz
32 -0.048267 1 Pr dxx 43 0.040069 1 Pr dzz
Vector 10 Occ=1.000000D+00 E=-4.410088D+00
MO Center= -1.6D-01, 7.1D-06, 8.9D-05, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.566299 1 Pr dyy 32 -0.392280 1 Pr dxx
41 0.356226 1 Pr dyy 38 -0.246864 1 Pr dxx
34 0.220393 1 Pr dxz 37 -0.175646 1 Pr dzz
40 0.138827 1 Pr dxz 47 0.131717 1 Pr dyy
43 -0.109452 1 Pr dzz 44 -0.089987 1 Pr dxx
Vector 11 Occ=1.000000D+00 E=-1.614776D+00
MO Center= -1.5D-01, -8.5D-05, -4.9D-05, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.759771 1 Pr s 4 -0.530545 1 Pr s
8 -0.347452 1 Pr s 3 0.269944 1 Pr s
47 -0.194681 1 Pr dyy 44 -0.193705 1 Pr dxx
49 -0.193749 1 Pr dzz 50 -0.186473 1 Pr dxx
53 -0.171754 1 Pr dyy 55 -0.170354 1 Pr dzz
Vector 12 Occ=1.000000D+00 E=-9.582983D-01
MO Center= 2.2D-01, -6.5D-05, -6.4D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.428037 1 Pr px 14 0.363874 1 Pr px
20 0.350575 1 Pr px 122 0.242511 2 N s
11 0.128946 1 Pr px 126 0.114695 2 N s
26 0.103934 1 Pr px 17 0.101705 1 Pr px
118 -0.084908 2 N s 123 -0.081074 2 N px
Vector 13 Occ=1.000000D+00 E=-8.705007D-01
MO Center= -1.7D-01, 1.4D-04, 5.0D-04, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.538503 1 Pr py 21 0.459267 1 Pr py
15 0.428141 1 Pr py 12 0.150915 1 Pr py
27 0.114416 1 Pr py 18 0.102172 1 Pr py
25 0.049854 1 Pr pz 22 0.042525 1 Pr pz
16 0.039648 1 Pr pz 80 -0.027527 1 Pr fyzz
Vector 14 Occ=1.000000D+00 E=-8.680326D-01
MO Center= -1.6D-01, -1.6D-04, -5.5D-04, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.538994 1 Pr pz 22 0.458520 1 Pr pz
16 0.427680 1 Pr pz 13 0.150746 1 Pr pz
28 0.115047 1 Pr pz 19 0.101633 1 Pr pz
24 -0.049906 1 Pr py 21 -0.042449 1 Pr py
15 -0.039588 1 Pr py 81 -0.026718 1 Pr fzzz
Vector 15 Occ=1.000000D+00 E=-6.141788D-01
MO Center= 1.3D+00, 9.4D-05, 3.4D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.531632 2 N s 126 0.431221 2 N s
23 -0.289508 1 Pr px 20 -0.246650 1 Pr px
14 -0.216535 1 Pr px 118 -0.178716 2 N s
50 0.128820 1 Pr dxx 117 -0.115639 2 N s
5 0.107568 1 Pr s 53 -0.099679 1 Pr dyy
Vector 16 Occ=1.000000D+00 E=-2.840278D-01
MO Center= 1.1D+00, 6.2D-04, 6.7D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.386098 1 Pr dxx 123 -0.375731 2 N px
65 -0.324326 1 Pr fxyy 127 -0.297013 2 N px
119 -0.257033 2 N px 55 -0.231552 1 Pr dzz
53 -0.224185 1 Pr dyy 75 -0.203318 1 Pr fxyy
85 -0.199411 1 Pr fxyy 62 0.157118 1 Pr fxxx
Vector 17 Occ=1.000000D+00 E=-2.666205D-01
MO Center= 8.1D-01, -1.6D-02, -5.1D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.837587 1 Pr fxyz 70 0.535788 1 Pr fyzz
76 0.538197 1 Pr fxyz 63 -0.426604 1 Pr fxxy
86 0.421554 1 Pr fxyz 80 0.343825 1 Pr fyzz
51 -0.340222 1 Pr dxy 90 0.289143 1 Pr fyzz
124 -0.288000 2 N py 73 -0.278719 1 Pr fxxy
Vector 18 Occ=1.000000D+00 E=-2.646970D-01
MO Center= 9.0D-01, 1.5D-02, 5.8D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.435430 1 Pr fxyy 67 -0.403834 1 Pr fxzz
64 -0.383438 1 Pr fxxz 52 -0.358534 1 Pr dxz
125 -0.299768 2 N pz 75 0.280740 1 Pr fxyy
129 -0.263526 2 N pz 77 -0.259224 1 Pr fxzz
74 -0.250975 1 Pr fxxz 69 -0.240174 1 Pr fyyz
Vector 19 Occ=1.000000D+00 E=-2.503337D-01
MO Center= 2.1D-01, -4.5D-02, -5.6D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.746286 1 Pr fxyy 67 -0.669936 1 Pr fxzz
69 -0.546053 1 Pr fyyz 75 0.482733 1 Pr fxyy
66 -0.439254 1 Pr fxyz 77 -0.431747 1 Pr fxzz
85 0.374549 1 Pr fxyy 79 -0.352957 1 Pr fyyz
87 -0.346265 1 Pr fxzz 70 -0.325389 1 Pr fyzz
Vector 20 Occ=1.000000D+00 E=-2.490659D-01
MO Center= 2.7D-01, 4.6D-02, 4.8D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.242871 1 Pr fxyz 76 0.802248 1 Pr fxyz
70 0.690851 1 Pr fyzz 86 0.632867 1 Pr fxyz
80 0.444373 1 Pr fyzz 90 0.341159 1 Pr fyzz
51 0.309988 1 Pr dxy 96 0.293019 1 Pr fxyz
65 0.273344 1 Pr fxyy 67 -0.242839 1 Pr fxzz
Vector 21 Occ=1.000000D+00 E=-1.422134D-01
MO Center= -8.4D-01, -1.1D-03, -1.3D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.796414 1 Pr s 26 -0.333730 1 Pr px
10 0.298504 1 Pr s 8 -0.217362 1 Pr s
50 -0.218093 1 Pr dxx 5 0.210050 1 Pr s
29 -0.201234 1 Pr px 4 -0.147756 1 Pr s
56 -0.125656 1 Pr dxx 97 0.120324 1 Pr fxzz
Vector 22 Occ=0.000000D+00 E=-7.722849D-02
MO Center= -4.1D-01, -2.3D-03, -1.4D-02, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.699234 1 Pr fxzz 65 0.694601 1 Pr fxyy
62 -0.464985 1 Pr fxxx 77 0.458276 1 Pr fxzz
75 0.455081 1 Pr fxyy 126 -0.420692 2 N s
56 0.365066 1 Pr dxx 87 0.354921 1 Pr fxzz
85 0.352386 1 Pr fxyy 69 0.313814 1 Pr fyyz
Vector 23 Occ=0.000000D+00 E=-6.454548D-02
MO Center= -4.1D-01, -2.0D-03, 3.7D-02, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.107853 1 Pr fxxz 74 0.733727 1 Pr fxxz
84 0.606777 1 Pr fxxz 69 -0.540352 1 Pr fyyz
52 -0.462270 1 Pr dxz 58 -0.455148 1 Pr dxz
79 -0.359164 1 Pr fyyz 94 0.353016 1 Pr fxxz
89 -0.306872 1 Pr fyyz 65 0.232448 1 Pr fxyy
Vector 24 Occ=0.000000D+00 E=-6.019776D-02
MO Center= -4.4D-01, -6.8D-04, -2.5D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.075943 1 Pr fxxy 73 0.715013 1 Pr fxxy
83 0.591867 1 Pr fxxy 51 -0.484826 1 Pr dxy
57 -0.486195 1 Pr dxy 68 -0.387534 1 Pr fyyy
93 0.347129 1 Pr fxxy 78 -0.256564 1 Pr fyyy
88 -0.224295 1 Pr fyyy 66 0.215619 1 Pr fxyz
Vector 25 Occ=0.000000D+00 E=-5.025331D-02
MO Center= -2.2D-01, 1.3D-02, 8.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.046170 1 Pr dyz 60 1.031980 1 Pr dyz
36 -0.277731 1 Pr dyz 70 0.205178 1 Pr fyzz
106 -0.192557 1 Pr gxxyz 113 -0.178463 1 Pr gyyyz
115 -0.177567 1 Pr gyzzz 96 -0.165469 1 Pr fxyz
48 0.155584 1 Pr dyz 66 -0.153877 1 Pr fxyz
Vector 26 Occ=0.000000D+00 E=-5.002633D-02
MO Center= -2.0D-01, -8.7D-03, -7.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -0.529550 1 Pr dzz 53 0.522378 1 Pr dyy
61 -0.521267 1 Pr dzz 59 0.516771 1 Pr dyy
69 -0.175562 1 Pr fyyz 54 0.163822 1 Pr dyz
60 0.161676 1 Pr dyz 37 0.141043 1 Pr dzz
35 -0.138232 1 Pr dyy 79 -0.116425 1 Pr fyyz
Vector 27 Occ=0.000000D+00 E=-3.666281D-02
MO Center= -5.1D-01, 3.4D-03, 1.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.936477 1 Pr py 63 -0.356756 1 Pr fxxy
57 -0.328887 1 Pr dxy 24 -0.245593 1 Pr py
51 -0.234406 1 Pr dxy 73 -0.233272 1 Pr fxxy
83 -0.179799 1 Pr fxxy 21 -0.161220 1 Pr py
68 0.161384 1 Pr fyyy 93 -0.140320 1 Pr fxxy
Vector 28 Occ=0.000000D+00 E=-3.657901D-02
MO Center= -5.5D-01, -6.5D-03, 2.5D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.947460 1 Pr pz 58 -0.355740 1 Pr dxz
64 -0.304810 1 Pr fxxz 52 -0.257781 1 Pr dxz
25 -0.248585 1 Pr pz 69 0.231346 1 Pr fyyz
74 -0.197738 1 Pr fxxz 22 -0.163030 1 Pr pz
79 0.159881 1 Pr fyyz 84 -0.149509 1 Pr fxxz
Vector 29 Occ=0.000000D+00 E=-2.504135D-02
MO Center= -1.2D-01, 4.5D-03, -9.5D-02, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.387373 1 Pr fxyz 76 0.928604 1 Pr fxyz
70 -0.908131 1 Pr fyzz 86 0.777554 1 Pr fxyz
80 -0.609547 1 Pr fyzz 90 -0.517457 1 Pr fyzz
96 0.481214 1 Pr fxyz 100 -0.339577 1 Pr fyzz
68 0.232914 1 Pr fyyy 63 0.206400 1 Pr fxxy
Vector 30 Occ=0.000000D+00 E=-2.306235D-02
MO Center= -1.7D-01, -2.6D-03, 6.3D-02, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.901687 1 Pr fyyz 67 -0.662440 1 Pr fxzz
79 0.601661 1 Pr fyyz 65 0.518078 1 Pr fxyy
89 0.503406 1 Pr fyyz 77 -0.444267 1 Pr fxzz
9 0.380808 1 Pr s 87 -0.381063 1 Pr fxzz
71 -0.365158 1 Pr fzzz 75 0.346052 1 Pr fxyy
Vector 31 Occ=0.000000D+00 E=-9.370978D-03
MO Center= -1.1D+00, 3.1D-04, 4.2D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.905924 1 Pr s 130 -1.750759 2 N s
29 1.505092 1 Pr px 26 0.564659 1 Pr px
10 -0.547370 1 Pr s 126 0.364954 2 N s
56 -0.336523 1 Pr dxx 59 -0.291826 1 Pr dyy
67 0.285975 1 Pr fxzz 61 -0.278087 1 Pr dzz
Vector 32 Occ=0.000000D+00 E= 2.469184D-02
MO Center= 3.3D-01, -7.0D-04, 2.7D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 6.869866 1 Pr s 10 -3.124775 1 Pr s
59 -1.232418 1 Pr dyy 61 -1.232118 1 Pr dzz
56 -1.225732 1 Pr dxx 50 -0.582854 1 Pr dxx
53 -0.399003 1 Pr dyy 55 -0.397956 1 Pr dzz
8 -0.369152 1 Pr s 29 -0.324261 1 Pr px
Vector 33 Occ=0.000000D+00 E= 5.912073D-02
MO Center= 2.3D-01, 6.8D-03, 1.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.135676 1 Pr dxy 51 0.907215 1 Pr dxy
30 0.868154 1 Pr py 27 -0.807815 1 Pr py
63 0.462645 1 Pr fxxy 132 -0.428919 2 N py
83 0.408794 1 Pr fxxy 100 0.383086 1 Pr fyzz
98 0.369093 1 Pr fyyy 128 -0.352801 2 N py
Vector 34 Occ=0.000000D+00 E= 5.982013D-02
MO Center= 2.2D-01, -6.0D-03, -1.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.148217 1 Pr dxz 52 0.908039 1 Pr dxz
31 0.866880 1 Pr pz 28 -0.817124 1 Pr pz
64 0.452894 1 Pr fxxz 133 -0.425792 2 N pz
84 0.404215 1 Pr fxxz 99 0.378106 1 Pr fyyz
101 0.378563 1 Pr fzzz 129 -0.354464 2 N pz
Vector 35 Occ=0.000000D+00 E= 8.941783D-02
MO Center= 7.4D-01, 4.8D-04, 2.3D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.247644 1 Pr s 130 -3.807105 2 N s
131 2.105167 2 N px 26 1.970777 1 Pr px
29 1.523461 1 Pr px 126 -1.059328 2 N s
56 1.050182 1 Pr dxx 10 -1.008088 1 Pr s
97 -0.581675 1 Pr fxzz 95 -0.571126 1 Pr fxyy
Vector 36 Occ=0.000000D+00 E= 1.512194D-01
MO Center= 1.9D+00, 5.7D-04, 1.1D-05, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.774387 2 N py 27 -0.853571 1 Pr py
30 -0.719237 1 Pr py 128 -0.512586 2 N py
93 0.453248 1 Pr fxxy 100 0.378976 1 Pr fyzz
98 0.374045 1 Pr fyyy 51 -0.344994 1 Pr dxy
57 -0.274404 1 Pr dxy 83 0.219546 1 Pr fxxy
Vector 37 Occ=0.000000D+00 E= 1.513590D-01
MO Center= 1.9D+00, 3.7D-05, -8.6D-05, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.776928 2 N pz 28 -0.840913 1 Pr pz
31 -0.724097 1 Pr pz 129 -0.511589 2 N pz
94 0.447200 1 Pr fxxz 101 0.370482 1 Pr fzzz
99 0.368518 1 Pr fyyz 52 -0.346127 1 Pr dxz
58 -0.281436 1 Pr dxz 84 0.216301 1 Pr fxxz
Vector 38 Occ=0.000000D+00 E= 1.648470D-01
MO Center= 8.9D-01, -1.9D-04, 5.4D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 7.475590 1 Pr s 130 -5.655816 2 N s
29 2.252430 1 Pr px 126 1.732151 2 N s
59 -1.574792 1 Pr dyy 61 -1.574093 1 Pr dzz
127 0.790701 2 N px 56 -0.487155 1 Pr dxx
53 -0.411100 1 Pr dyy 55 -0.411342 1 Pr dzz
Vector 39 Occ=0.000000D+00 E= 1.894787D-01
MO Center= 1.3D+00, -1.4D-03, -3.7D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.527946 1 Pr s 130 3.975807 2 N s
59 -3.588080 1 Pr dyy 61 -3.588334 1 Pr dzz
126 -3.004333 2 N s 56 -2.576379 1 Pr dxx
131 -2.287896 2 N px 10 -1.952066 1 Pr s
26 -1.107943 1 Pr px 53 -0.931959 1 Pr dyy
Vector 40 Occ=0.000000D+00 E= 1.963252D-01
MO Center= -7.8D-02, 1.5D-03, 1.2D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.234234 1 Pr py 93 -2.731250 1 Pr fxxy
98 -2.617411 1 Pr fyyy 100 -2.614184 1 Pr fyzz
30 -1.228115 1 Pr py 88 -1.158796 1 Pr fyyy
90 -1.155391 1 Pr fyzz 83 -1.088294 1 Pr fxxy
18 -0.742245 1 Pr py 28 0.623066 1 Pr pz
Vector 41 Occ=0.000000D+00 E= 1.968186D-01
MO Center= -7.4D-02, -6.1D-04, 2.2D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 6.242010 1 Pr pz 94 -2.736508 1 Pr fxxz
99 -2.620736 1 Pr fyyz 101 -2.620602 1 Pr fzzz
31 -1.224714 1 Pr pz 89 -1.160670 1 Pr fyyz
91 -1.159252 1 Pr fzzz 84 -1.090658 1 Pr fxxz
19 -0.742801 1 Pr pz 27 -0.623536 1 Pr py
Vector 42 Occ=0.000000D+00 E= 2.206403D-01
MO Center= -5.3D-01, -1.1D-05, -9.9D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 17.729793 1 Pr s 56 -4.396608 1 Pr dxx
26 4.331470 1 Pr px 130 -3.956364 2 N s
59 -3.757820 1 Pr dyy 61 -3.757478 1 Pr dzz
10 -3.085075 1 Pr s 131 2.176581 2 N px
126 1.720200 2 N s 95 -1.693141 1 Pr fxyy
Vector 43 Occ=0.000000D+00 E= 3.299212D-01
MO Center= -1.7D-01, 1.5D-04, 2.5D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.953249 1 Pr dyy 61 -0.953946 1 Pr dzz
112 -0.508066 1 Pr gyyyy 116 0.507253 1 Pr gzzzz
105 -0.501886 1 Pr gxxyy 107 0.499046 1 Pr gxxzz
47 -0.320498 1 Pr dyy 49 0.320741 1 Pr dzz
35 0.154374 1 Pr dyy 37 -0.154289 1 Pr dzz
Vector 44 Occ=0.000000D+00 E= 3.299832D-01
MO Center= -1.7D-01, 2.2D-04, -3.5D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.907031 1 Pr dyz 113 -1.015683 1 Pr gyyyz
115 -1.016904 1 Pr gyzzz 106 -0.996774 1 Pr gxxyz
48 -0.641278 1 Pr dyz 36 0.308642 1 Pr dyz
42 0.272677 1 Pr dyz 54 -0.267068 1 Pr dyz
96 -0.057636 1 Pr fxyz 61 0.025415 1 Pr dzz
Vector 45 Occ=0.000000D+00 E= 3.880509D-01
MO Center= -6.0D-02, 5.6D-04, 7.4D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.777814 1 Pr dxy 132 -1.043680 2 N py
108 -1.034818 1 Pr gxyyy 110 -1.027943 1 Pr gxyzz
103 -0.860140 1 Pr gxxxy 27 0.826825 1 Pr py
45 -0.610773 1 Pr dxy 30 0.501118 1 Pr py
51 -0.295689 1 Pr dxy 33 0.288809 1 Pr dxy
Vector 46 Occ=0.000000D+00 E= 3.892841D-01
MO Center= -6.1D-02, -2.4D-04, 3.5D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.774050 1 Pr dxz 109 -1.037212 1 Pr gxyyz
111 -1.035978 1 Pr gxzzz 133 -1.040670 2 N pz
104 -0.866887 1 Pr gxxxz 28 0.818439 1 Pr pz
46 -0.611725 1 Pr dxz 31 0.500457 1 Pr pz
52 -0.293940 1 Pr dxz 34 0.288986 1 Pr dxz
Vector 47 Occ=0.000000D+00 E= 3.982494D-01
MO Center= -1.6D-01, 3.3D-04, 3.1D-04, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 10.777418 1 Pr px 130 -8.784371 2 N s
56 4.705122 1 Pr dxx 126 -4.142405 2 N s
9 4.007814 1 Pr s 95 -3.211141 1 Pr fxyy
97 -3.218970 1 Pr fxzz 131 3.098770 2 N px
92 -2.373525 1 Pr fxxx 29 1.859249 1 Pr px
Vector 48 Occ=0.000000D+00 E= 4.345432D-01
MO Center= 7.2D-01, -8.7D-04, -2.4D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 9.753628 1 Pr px 130 -5.243875 2 N s
92 -4.141871 1 Pr fxxx 97 -3.288820 1 Pr fxzz
95 -3.256090 1 Pr fxyy 56 2.945421 1 Pr dxx
9 -2.650848 1 Pr s 59 2.435958 1 Pr dyy
61 2.436374 1 Pr dzz 131 2.431558 2 N px
Vector 49 Occ=0.000000D+00 E= 5.836120D-01
MO Center= -6.4D-02, -7.5D-04, 6.8D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.763768 1 Pr fxyy 97 -1.680593 1 Pr fxzz
99 -1.028301 1 Pr fyyz 67 0.415148 1 Pr fxzz
65 -0.408277 1 Pr fxyy 101 0.371953 1 Pr fzzz
87 0.272929 1 Pr fxzz 85 -0.247439 1 Pr fxyy
69 0.231171 1 Pr fyyz 77 0.169400 1 Pr fxzz
Vector 50 Occ=0.000000D+00 E= 5.847994D-01
MO Center= -7.3D-02, 1.3D-04, -8.1D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.285991 1 Pr fxyz 100 1.272388 1 Pr fyzz
66 -0.791959 1 Pr fxyz 86 -0.503780 1 Pr fxyz
98 -0.385924 1 Pr fyyy 76 -0.320774 1 Pr fxyz
70 -0.276226 1 Pr fyzz 144 0.201812 2 N dyz
90 -0.168670 1 Pr fyzz 106 -0.118905 1 Pr gxxyz
Vector 51 Occ=0.000000D+00 E= 6.079368D-01
MO Center= -1.4D-01, 8.7D-04, 1.7D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.098611 1 Pr fyzz 96 -1.907196 1 Pr fxyz
98 -0.707605 1 Pr fyyy 70 -0.534137 1 Pr fyzz
66 0.525271 1 Pr fxyz 86 0.373155 1 Pr fxyz
90 -0.374475 1 Pr fyzz 76 0.238710 1 Pr fxyz
80 -0.230309 1 Pr fyzz 68 0.178707 1 Pr fyyy
Vector 52 Occ=0.000000D+00 E= 6.092509D-01
MO Center= -1.5D-01, -7.0D-04, -9.9D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.221474 1 Pr fyyz 95 0.841078 1 Pr fxyy
97 -0.762048 1 Pr fxzz 101 -0.724250 1 Pr fzzz
69 -0.565368 1 Pr fyyz 89 -0.392747 1 Pr fyyz
79 -0.243661 1 Pr fyyz 96 0.244651 1 Pr fxyz
67 0.224047 1 Pr fxzz 65 -0.219658 1 Pr fxyy
Vector 53 Occ=0.000000D+00 E= 6.774174D-01
MO Center= -2.7D-01, -7.5D-04, -1.2D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 11.645138 1 Pr s 56 -5.294249 1 Pr dxx
126 3.918096 2 N s 59 -3.761596 1 Pr dyy
61 -3.761194 1 Pr dzz 92 -2.821050 1 Pr fxxx
127 -2.602661 2 N px 8 -1.829198 1 Pr s
10 -1.683658 1 Pr s 53 -1.300826 1 Pr dyy
Vector 54 Occ=0.000000D+00 E= 7.046017D-01
MO Center= 1.7D+00, 2.0D-04, -6.0D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.169653 2 N s 130 -5.334109 2 N s
9 5.261518 1 Pr s 122 -3.459487 2 N s
140 -1.920086 2 N dxx 143 -1.753714 2 N dyy
145 -1.753387 2 N dzz 29 1.171497 1 Pr px
59 -1.103199 1 Pr dyy 61 -1.103194 1 Pr dzz
Vector 55 Occ=0.000000D+00 E= 7.179116D-01
MO Center= -7.2D-02, 3.4D-03, -2.1D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.224775 1 Pr fxxz 58 0.916375 1 Pr dxz
93 0.765145 1 Pr fxxy 64 -0.591379 1 Pr fxxz
129 -0.559130 2 N pz 25 -0.490989 1 Pr pz
89 0.372964 1 Pr fyyz 91 0.365860 1 Pr fzzz
104 -0.353355 1 Pr gxxxz 28 -0.290550 1 Pr pz
Vector 56 Occ=0.000000D+00 E= 7.182591D-01
MO Center= -7.3D-02, -2.2D-03, 6.1D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.230450 1 Pr fxxy 57 0.915325 1 Pr dxy
94 -0.765821 1 Pr fxxz 63 -0.591745 1 Pr fxxy
128 -0.558516 2 N py 24 -0.493641 1 Pr py
88 0.375192 1 Pr fyyy 90 0.356943 1 Pr fyzz
103 -0.351810 1 Pr gxxxy 27 -0.300187 1 Pr py
Vector 57 Occ=0.000000D+00 E= 7.553913D-01
MO Center= 1.1D-01, 3.1D-04, 5.7D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 9.665169 1 Pr py 98 -6.324214 1 Pr fyyy
100 -6.322387 1 Pr fyzz 93 -6.027650 1 Pr fxxy
24 3.382097 1 Pr py 83 -3.094478 1 Pr fxxy
88 -3.053842 1 Pr fyyy 90 -3.055527 1 Pr fyzz
21 2.471460 1 Pr py 18 -1.797664 1 Pr py
Vector 58 Occ=0.000000D+00 E= 7.561779D-01
MO Center= 1.1D-01, -1.1D-04, -1.0D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 9.656621 1 Pr pz 99 -6.318930 1 Pr fyyz
101 -6.320454 1 Pr fzzz 94 -6.028287 1 Pr fxxz
25 3.386588 1 Pr pz 84 -3.094450 1 Pr fxxz
89 -3.054209 1 Pr fyyz 91 -3.054530 1 Pr fzzz
22 2.470683 1 Pr pz 19 -1.798367 1 Pr pz
Vector 59 Occ=0.000000D+00 E= 8.143203D-01
MO Center= 1.2D+00, -2.8D-04, -5.1D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.196568 2 N s 127 -3.180757 2 N px
95 -2.361609 1 Pr fxyy 97 -2.366905 1 Pr fxzz
92 -2.258200 1 Pr fxxx 9 2.128848 1 Pr s
26 1.710083 1 Pr px 122 -1.666046 2 N s
102 -1.271958 1 Pr gxxxx 130 -1.255070 2 N s
Vector 60 Occ=0.000000D+00 E= 8.338978D-01
MO Center= 1.6D+00, -7.5D-06, -3.9D-04, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.088677 1 Pr py 98 -1.932172 1 Pr fyyy
100 -1.930091 1 Pr fyzz 128 -1.913933 2 N py
93 -1.088090 1 Pr fxxy 132 0.898516 2 N py
124 0.833581 2 N py 83 -0.818199 1 Pr fxxy
88 -0.771804 1 Pr fyyy 90 -0.773323 1 Pr fyzz
Vector 61 Occ=0.000000D+00 E= 8.340366D-01
MO Center= 1.6D+00, 6.0D-05, 7.5D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 3.116829 1 Pr pz 99 -1.950855 1 Pr fyyz
101 -1.950322 1 Pr fzzz 129 -1.912548 2 N pz
94 -1.107457 1 Pr fxxz 133 0.897456 2 N pz
125 0.832999 2 N pz 84 -0.827870 1 Pr fxxz
89 -0.781290 1 Pr fyyz 91 -0.781935 1 Pr fzzz
Vector 62 Occ=0.000000D+00 E= 9.695742D-01
MO Center= 1.0D-01, -1.1D-04, -1.5D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 21.612295 1 Pr px 95 -10.458625 1 Pr fxyy
97 -10.468113 1 Pr fxzz 130 -8.393068 2 N s
92 -7.303856 1 Pr fxxx 126 -6.973652 2 N s
56 5.388505 1 Pr dxx 82 -3.106583 1 Pr fxxx
85 -3.021243 1 Pr fxyy 87 -3.013070 1 Pr fxzz
Vector 63 Occ=0.000000D+00 E= 1.017391D+00
MO Center= -1.9D-01, 1.8D-06, 6.6D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -5.059915 1 Pr fxxx 26 4.726143 1 Pr px
126 2.765475 2 N s 23 2.546081 1 Pr px
95 -2.520528 1 Pr fxyy 97 -2.517151 1 Pr fxzz
85 -2.116712 1 Pr fxyy 87 -2.122443 1 Pr fxzz
82 -1.746744 1 Pr fxxx 20 1.237517 1 Pr px
Vector 64 Occ=0.000000D+00 E= 1.096396D+00
MO Center= 1.1D+00, -2.4D-04, 1.9D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -1.281664 1 Pr gxxzz 105 1.272859 1 Pr gxxyy
143 0.759894 2 N dyy 145 -0.761807 2 N dzz
97 0.730264 1 Pr fxzz 95 -0.703051 1 Pr fxyy
106 0.201753 1 Pr gxxyz 53 -0.187911 1 Pr dyy
55 0.188319 1 Pr dzz 59 -0.125905 1 Pr dyy
Vector 65 Occ=0.000000D+00 E= 1.096618D+00
MO Center= 1.1D+00, 1.9D-04, -1.8D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.554434 1 Pr gxxyz 144 1.521903 2 N dyz
96 -1.438892 1 Pr fxyz 54 -0.378064 1 Pr dyz
60 -0.252373 1 Pr dyz 66 0.222628 1 Pr fxyz
115 -0.118541 1 Pr gyzzz 113 -0.112113 1 Pr gyyyz
105 -0.101103 1 Pr gxxyy 107 0.100739 1 Pr gxxzz
Vector 66 Occ=0.000000D+00 E= 1.332574D+00
MO Center= 7.5D-01, 5.4D-05, 8.7D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -2.064387 1 Pr gxxxy 93 2.026691 1 Pr fxxy
141 1.579915 2 N dxy 51 1.537252 1 Pr dxy
128 -0.799265 2 N py 57 0.694921 1 Pr dxy
24 -0.569659 1 Pr py 27 -0.413849 1 Pr py
88 0.405937 1 Pr fyyy 90 0.407701 1 Pr fyzz
Vector 67 Occ=0.000000D+00 E= 1.333124D+00
MO Center= 7.5D-01, -3.9D-05, -8.9D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -2.049516 1 Pr gxxxz 94 2.026922 1 Pr fxxz
142 1.580336 2 N dxz 52 1.519919 1 Pr dxz
129 -0.800011 2 N pz 58 0.690700 1 Pr dxz
25 -0.568203 1 Pr pz 28 -0.413377 1 Pr pz
89 0.405444 1 Pr fyyz 91 0.405939 1 Pr fzzz
Vector 68 Occ=0.000000D+00 E= 1.441023D+00
MO Center= -1.6D-01, 2.9D-04, 2.2D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.952624 1 Pr gyyyz 115 -2.947723 1 Pr gyzzz
114 -0.293002 1 Pr gyyzz 112 0.055489 1 Pr gyyyy
116 0.055464 1 Pr gzzzz 93 0.053559 1 Pr fxxy
109 0.049436 1 Pr gxyyz 110 -0.046413 1 Pr gxyzz
141 0.043263 2 N dxy 8 0.034851 1 Pr s
Vector 69 Occ=0.000000D+00 E= 1.441059D+00
MO Center= -1.6D-01, 1.9D-04, -2.8D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.265640 1 Pr gyyzz 116 -0.826351 1 Pr gzzzz
112 -0.807190 1 Pr gyyyy 8 -0.509803 1 Pr s
55 0.263738 1 Pr dzz 50 0.260262 1 Pr dxx
53 0.242298 1 Pr dyy 115 -0.206257 1 Pr gyzzz
7 -0.198745 1 Pr s 113 0.198171 1 Pr gyyyz
Vector 70 Occ=0.000000D+00 E= 1.447616D+00
MO Center= -1.5D-01, 2.7D-04, 1.5D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 6.262658 1 Pr gxyzz 108 -2.069833 1 Pr gxyyy
109 0.528116 1 Pr gxyyz 54 0.190404 1 Pr dyz
115 -0.184317 1 Pr gyzzz 111 -0.174719 1 Pr gxzzz
113 -0.147093 1 Pr gyyyz 106 -0.075114 1 Pr gxxyz
100 0.047927 1 Pr fyzz 48 -0.032081 1 Pr dyz
Vector 71 Occ=0.000000D+00 E= 1.448280D+00
MO Center= -1.5D-01, -7.4D-04, -2.0D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.253875 1 Pr gxyyz 111 -2.078430 1 Pr gxzzz
110 -0.530071 1 Pr gxyzz 108 0.172104 1 Pr gxyyy
53 -0.101792 1 Pr dyy 55 0.092611 1 Pr dzz
112 0.088439 1 Pr gyyyy 116 -0.082009 1 Pr gzzzz
115 0.054367 1 Pr gyzzz 99 0.048825 1 Pr fyyz
Vector 72 Occ=0.000000D+00 E= 1.545706D+00
MO Center= -1.4D-01, -2.1D-04, 1.2D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.394339 1 Pr dyy 55 -4.350727 1 Pr dzz
112 -3.584287 1 Pr gyyyy 116 3.541076 1 Pr gzzzz
107 2.085661 1 Pr gxxzz 105 -2.003933 1 Pr gxxyy
47 -0.668860 1 Pr dyy 49 0.665614 1 Pr dzz
54 0.617255 1 Pr dyz 113 -0.503544 1 Pr gyyyz
Vector 73 Occ=0.000000D+00 E= 1.546141D+00
MO Center= -1.4D-01, 3.5D-04, -1.4D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.768950 1 Pr dyz 113 -7.138746 1 Pr gyyyz
115 -7.134304 1 Pr gyzzz 106 -4.147405 1 Pr gxxyz
48 -1.338039 1 Pr dyz 60 0.960292 1 Pr dyz
36 -0.608573 1 Pr dyz 108 0.356417 1 Pr gxyyy
51 -0.325119 1 Pr dxy 55 0.311650 1 Pr dzz
Vector 74 Occ=0.000000D+00 E= 1.572238D+00
MO Center= -1.3D-01, 5.5D-04, 2.1D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.053691 1 Pr dxy 108 -7.478289 1 Pr gxyyy
110 -7.474234 1 Pr gxyzz 103 -4.454217 1 Pr gxxxy
57 1.442901 1 Pr dxy 45 -1.208126 1 Pr dxy
52 0.807520 1 Pr dxz 109 -0.749661 1 Pr gxyyz
111 -0.749818 1 Pr gxzzz 33 -0.569462 1 Pr dxy
Vector 75 Occ=0.000000D+00 E= 1.573862D+00
MO Center= -1.3D-01, -5.0D-04, -2.1D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.059362 1 Pr dxz 109 -7.470252 1 Pr gxyyz
111 -7.483104 1 Pr gxzzz 104 -4.449144 1 Pr gxxxz
58 1.444191 1 Pr dxz 46 -1.209829 1 Pr dxz
51 -0.808042 1 Pr dxy 108 0.749494 1 Pr gxyyy
110 0.751070 1 Pr gxyzz 34 -0.568990 1 Pr dxz
Vector 76 Occ=0.000000D+00 E= 1.579853D+00
MO Center= 1.6D-01, -7.5D-05, -6.8D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.293962 1 Pr dxx 114 3.199262 1 Pr gyyzz
105 -2.937475 1 Pr gxxyy 107 -2.814535 1 Pr gxxzz
55 -1.781156 1 Pr dzz 116 1.658626 1 Pr gzzzz
53 -1.639546 1 Pr dyy 130 -1.636265 2 N s
92 1.606099 1 Pr fxxx 112 1.553236 1 Pr gyyyy
Vector 77 Occ=0.000000D+00 E= 1.606943D+00
MO Center= 2.8D-01, -2.2D-04, 3.3D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -4.460781 1 Pr gxxzz 105 4.423525 1 Pr gxxyy
53 -1.867708 1 Pr dyy 55 1.847100 1 Pr dzz
112 0.940266 1 Pr gyyyy 116 -0.918421 1 Pr gzzzz
145 0.517588 2 N dzz 143 -0.508305 2 N dyy
106 0.474904 1 Pr gxxyz 97 -0.379690 1 Pr fxzz
Vector 78 Occ=0.000000D+00 E= 1.607180D+00
MO Center= 2.8D-01, 2.7D-04, -3.1D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 8.857725 1 Pr gxxyz 54 -3.654880 1 Pr dyz
115 1.822327 1 Pr gyzzz 113 1.798968 1 Pr gyyyz
144 -1.027884 2 N dyz 96 0.752630 1 Pr fxyz
48 0.566567 1 Pr dyz 36 0.245986 1 Pr dyz
60 -0.243990 1 Pr dyz 105 -0.236709 1 Pr gxxyy
Vector 79 Occ=0.000000D+00 E= 1.756650D+00
MO Center= 7.8D-01, -4.7D-05, 1.3D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.264312 2 N s 127 -4.902270 2 N px
9 4.590764 1 Pr s 92 -3.547120 1 Pr fxxx
102 -3.291576 1 Pr gxxxx 56 -3.110394 1 Pr dxx
107 -3.070302 1 Pr gxxzz 105 -3.054307 1 Pr gxxyy
122 -2.234828 2 N s 53 -1.949578 1 Pr dyy
Vector 80 Occ=0.000000D+00 E= 1.929145D+00
MO Center= -1.8D-01, 5.6D-06, -3.9D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.323746 1 Pr py 27 9.098338 1 Pr py
93 -8.081268 1 Pr fxxy 83 -7.947047 1 Pr fxxy
88 -7.954306 1 Pr fyyy 90 -7.952365 1 Pr fyzz
98 -7.933915 1 Pr fyyy 100 -7.934885 1 Pr fyzz
18 -4.908189 1 Pr py 21 3.627047 1 Pr py
Vector 81 Occ=0.000000D+00 E= 1.930420D+00
MO Center= -1.8D-01, 7.2D-06, -1.7D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 14.328451 1 Pr pz 28 9.095176 1 Pr pz
94 -8.085741 1 Pr fxxz 84 -7.945974 1 Pr fxxz
89 -7.958691 1 Pr fyyz 91 -7.958274 1 Pr fzzz
99 -7.931800 1 Pr fyyz 101 -7.931958 1 Pr fzzz
19 -4.909408 1 Pr pz 22 3.629763 1 Pr pz
Vector 82 Occ=0.000000D+00 E= 2.052314D+00
MO Center= 7.8D-01, 1.4D-03, 2.2D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 8.008288 1 Pr gxxxy 51 -5.117601 1 Pr dxy
93 2.606502 1 Pr fxxy 141 2.489566 2 N dxy
108 2.278967 1 Pr gxyyy 110 2.273080 1 Pr gxyzz
128 -1.463022 2 N py 45 0.921736 1 Pr dxy
24 0.804961 1 Pr py 104 0.763270 1 Pr gxxxz
Vector 83 Occ=0.000000D+00 E= 2.053184D+00
MO Center= 7.8D-01, -5.1D-04, -8.5D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 8.019845 1 Pr gxxxz 52 -5.140414 1 Pr dxz
94 2.596767 1 Pr fxxz 142 2.487193 2 N dxz
109 2.297026 1 Pr gxyyz 111 2.294438 1 Pr gxzzz
129 -1.461586 2 N pz 46 0.925815 1 Pr dxz
25 0.814581 1 Pr pz 103 -0.764265 1 Pr gxxxy
Vector 84 Occ=0.000000D+00 E= 2.064805D+00
MO Center= 1.1D+00, -6.2D-04, -6.1D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.983354 2 N s 92 4.133278 1 Pr fxxx
102 3.590658 1 Pr gxxxx 26 -2.874942 1 Pr px
140 -2.759146 2 N dxx 143 -2.714009 2 N dyy
145 -2.714962 2 N dzz 122 -2.641070 2 N s
23 -2.627528 1 Pr px 50 -2.623945 1 Pr dxx
Vector 85 Occ=0.000000D+00 E= 2.121745D+00
MO Center= 2.7D-01, -2.3D-05, -5.6D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 17.770587 1 Pr px 23 14.280325 1 Pr px
95 -11.821738 1 Pr fxyy 97 -11.799499 1 Pr fxzz
92 -9.784034 1 Pr fxxx 82 -8.648643 1 Pr fxxx
87 -7.884441 1 Pr fxzz 85 -7.844194 1 Pr fxyy
130 -5.953619 2 N s 17 -5.011657 1 Pr px
Vector 86 Occ=0.000000D+00 E= 2.197414D+00
MO Center= -1.6D-01, 4.8D-03, 3.6D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.856806 1 Pr fxyz 90 2.550747 1 Pr fyzz
96 -1.517914 1 Pr fxyz 100 -1.287499 1 Pr fyzz
66 -0.931913 1 Pr fxyz 70 -0.847920 1 Pr fyzz
88 -0.766534 1 Pr fyyy 76 -0.762584 1 Pr fxyz
80 -0.706396 1 Pr fyzz 85 -0.432624 1 Pr fxyy
Vector 87 Occ=0.000000D+00 E= 2.199393D+00
MO Center= -1.6D-01, -5.3D-03, -4.8D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.219396 1 Pr fyyz 85 -1.681539 1 Pr fxyy
87 1.639563 1 Pr fxzz 99 -1.069793 1 Pr fyyz
97 -0.898783 1 Pr fxzz 95 0.864243 1 Pr fxyy
86 -0.822543 1 Pr fxyz 91 -0.801862 1 Pr fzzz
69 -0.741278 1 Pr fyyz 79 -0.620194 1 Pr fyyz
Vector 88 Occ=0.000000D+00 E= 2.211400D+00
MO Center= 6.1D-01, -2.4D-04, -6.9D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.336296 2 N s 26 -5.768824 1 Pr px
23 -5.367837 1 Pr px 102 -4.233536 1 Pr gxxxx
97 3.928406 1 Pr fxzz 95 3.886886 1 Pr fxyy
9 3.174443 1 Pr s 114 3.049316 1 Pr gyyzz
82 2.833323 1 Pr fxxx 85 2.818629 1 Pr fxyy
Vector 89 Occ=0.000000D+00 E= 2.240396D+00
MO Center= -1.6D-01, -1.0D-04, 1.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.166270 1 Pr fyyz 85 1.912761 1 Pr fxyy
87 -1.817023 1 Pr fxzz 99 -1.087192 1 Pr fyyz
95 -0.984654 1 Pr fxyy 97 0.964552 1 Pr fxzz
69 -0.732421 1 Pr fyyz 79 -0.635150 1 Pr fyyz
91 -0.627339 1 Pr fzzz 65 -0.622322 1 Pr fxyy
Vector 90 Occ=0.000000D+00 E= 2.241878D+00
MO Center= -1.7D-01, 5.6D-04, -1.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.093946 1 Pr fxyz 96 -2.138385 1 Pr fxyz
90 -1.752178 1 Pr fyzz 66 -1.360644 1 Pr fxyz
76 -1.162439 1 Pr fxyz 100 0.818491 1 Pr fyzz
88 0.680508 1 Pr fyyy 70 0.594715 1 Pr fyzz
80 0.518424 1 Pr fyzz 106 -0.398643 1 Pr gxxyz
Vector 91 Occ=0.000000D+00 E= 2.292855D+00
MO Center= -2.2D-01, 8.0D-04, -4.6D-03, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.397579 1 Pr fxxz 94 -2.343421 1 Pr fxxz
104 -1.510603 1 Pr gxxxz 64 -1.039558 1 Pr fxxz
74 -0.879134 1 Pr fxxz 101 0.771027 1 Pr fzzz
91 -0.745852 1 Pr fzzz 99 0.738551 1 Pr fyyz
52 0.678937 1 Pr dxz 89 -0.678347 1 Pr fyyz
Vector 92 Occ=0.000000D+00 E= 2.294137D+00
MO Center= -2.2D-01, -3.3D-04, 5.8D-03, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.376260 1 Pr fxxy 93 -2.347476 1 Pr fxxy
103 -1.492087 1 Pr gxxxy 63 -1.038130 1 Pr fxxy
73 -0.882647 1 Pr fxxy 88 -0.758123 1 Pr fyyy
98 0.754299 1 Pr fyyy 100 0.727772 1 Pr fyzz
90 -0.702577 1 Pr fyzz 51 0.664860 1 Pr dxy
Vector 93 Occ=0.000000D+00 E= 2.470260D+00
MO Center= 4.4D-01, -1.0D-04, -4.5D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.277575 1 Pr px 87 -2.824188 1 Pr fxzz
85 -2.744520 1 Pr fxyy 140 -1.595326 2 N dxx
127 1.457764 2 N px 97 0.882548 1 Pr fxzz
126 0.850586 2 N s 95 0.843587 1 Pr fxyy
50 0.689941 1 Pr dxx 92 -0.683319 1 Pr fxxx
Vector 94 Occ=0.000000D+00 E= 2.844797D+00
MO Center= -1.3D-01, -2.5D-05, -1.3D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.800515 1 Pr s 102 -5.654982 1 Pr gxxxx
126 5.489243 2 N s 105 -5.403592 1 Pr gxxyy
107 -5.395174 1 Pr gxxzz 26 -4.835785 1 Pr px
114 -3.861928 1 Pr gyyzz 50 3.385449 1 Pr dxx
44 -3.321099 1 Pr dxx 47 -2.857587 1 Pr dyy
Vector 95 Occ=0.000000D+00 E= 3.904778D+00
MO Center= 1.6D+00, -2.0D-05, -2.0D-05, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 -1.601833 2 N py 103 1.531068 1 Pr gxxxy
120 1.276420 2 N py 51 -0.994742 1 Pr dxy
128 0.740957 2 N py 21 0.594801 1 Pr py
24 0.556903 1 Pr py 88 -0.461716 1 Pr fyyy
90 -0.460743 1 Pr fyzz 83 -0.427503 1 Pr fxxy
Vector 96 Occ=0.000000D+00 E= 3.904814D+00
MO Center= 1.6D+00, 4.1D-06, 2.7D-05, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -1.601872 2 N pz 104 1.531195 1 Pr gxxxz
121 1.276420 2 N pz 52 -0.994571 1 Pr dxz
129 0.740915 2 N pz 22 0.587784 1 Pr pz
25 0.548265 1 Pr pz 89 -0.454848 1 Pr fyyz
91 -0.454608 1 Pr fzzz 84 -0.420930 1 Pr fxxz
Vector 97 Occ=0.000000D+00 E= 4.144693D+00
MO Center= -1.6D-01, -6.7D-05, -6.3D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 20.429562 1 Pr py 21 18.058706 1 Pr py
83 -16.336003 1 Pr fxxy 88 -16.311064 1 Pr fyyy
90 -16.310256 1 Pr fyzz 18 -10.656166 1 Pr py
98 -6.839733 1 Pr fyyy 100 -6.839955 1 Pr fyzz
27 6.710462 1 Pr py 93 -6.707001 1 Pr fxxy
Vector 98 Occ=0.000000D+00 E= 4.146606D+00
MO Center= -1.6D-01, -7.6D-05, -7.9D-06, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 20.428962 1 Pr pz 22 18.069510 1 Pr pz
84 -16.336088 1 Pr fxxz 89 -16.314752 1 Pr fyyz
91 -16.314276 1 Pr fzzz 19 -10.661775 1 Pr pz
99 -6.837877 1 Pr fyyz 101 -6.837996 1 Pr fzzz
28 6.708357 1 Pr pz 94 -6.706434 1 Pr fxxz
Vector 99 Occ=0.000000D+00 E= 4.233261D+00
MO Center= 2.7D-01, -1.1D-04, -8.8D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 21.691294 1 Pr px 20 17.538224 1 Pr px
82 -17.068842 1 Pr fxxx 85 -17.029202 1 Pr fxyy
87 -17.027528 1 Pr fxzz 26 12.538397 1 Pr px
17 -11.073918 1 Pr px 95 -9.948724 1 Pr fxyy
97 -9.949220 1 Pr fxzz 92 -7.916645 1 Pr fxxx
Vector 100 Occ=0.000000D+00 E= 4.373989D+00
MO Center= -1.6D-01, 1.2D-04, 3.0D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 10.418084 1 Pr dyy 55 -10.379837 1 Pr dzz
107 6.392413 1 Pr gxxzz 105 -6.358157 1 Pr gxxyy
112 -6.365432 1 Pr gyyyy 116 6.344339 1 Pr gzzzz
47 -4.206268 1 Pr dyy 49 4.197024 1 Pr dzz
41 0.890930 1 Pr dyy 43 -0.886911 1 Pr dzz
Vector 101 Occ=0.000000D+00 E= 4.374156D+00
MO Center= -1.6D-01, 1.1D-04, -3.5D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 20.796712 1 Pr dyz 106 -12.749979 1 Pr gxxyz
113 -12.709123 1 Pr gyyyz 115 -12.708801 1 Pr gyzzz
48 -8.402994 1 Pr dyz 42 1.777920 1 Pr dyz
36 0.710620 1 Pr dyz 60 0.409351 1 Pr dyz
51 -0.357563 1 Pr dxy 103 0.226556 1 Pr gxxxy
Vector 102 Occ=0.000000D+00 E= 4.421082D+00
MO Center= -1.1D-01, 5.4D-04, 3.6D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.287005 1 Pr dxy 103 -13.473245 1 Pr gxxxy
108 -12.997973 1 Pr gxyyy 110 -12.998140 1 Pr gxyzz
45 -8.480971 1 Pr dxy 52 1.799383 1 Pr dxz
39 1.774986 1 Pr dxy 104 -1.138865 1 Pr gxxxz
109 -1.098709 1 Pr gxyyz 111 -1.098727 1 Pr gxzzz
Vector 103 Occ=0.000000D+00 E= 4.424634D+00
MO Center= -1.1D-01, -1.2D-04, 2.5D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 21.286402 1 Pr dxz 104 -13.470849 1 Pr gxxxz
109 -12.996836 1 Pr gxyyz 111 -12.996741 1 Pr gxzzz
46 -8.484171 1 Pr dxz 51 -1.798328 1 Pr dxy
40 1.778209 1 Pr dxz 103 1.138074 1 Pr gxxxy
108 1.097996 1 Pr gxyyy 110 1.097989 1 Pr gxyzz
Vector 104 Occ=0.000000D+00 E= 4.446114D+00
MO Center= -2.5D-01, -3.5D-04, -3.2D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 11.487799 1 Pr dxx 23 10.125101 1 Pr px
85 -7.899131 1 Pr fxyy 87 -7.895941 1 Pr fxzz
102 -7.838037 1 Pr gxxxx 82 -7.686841 1 Pr fxxx
20 7.450132 1 Pr px 114 6.621566 1 Pr gyyzz
26 5.788441 1 Pr px 55 -5.610833 1 Pr dzz
Vector 105 Occ=0.000000D+00 E= 4.747176D+00
MO Center= 1.3D+00, 1.0D-05, -4.1D-05, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.328104 1 Pr px 123 2.540411 2 N px
102 2.424937 1 Pr gxxxx 140 -1.984952 2 N dxx
126 -1.851165 2 N s 26 1.765406 1 Pr px
127 1.612524 2 N px 95 -1.583929 1 Pr fxyy
97 -1.581824 1 Pr fxzz 92 1.422152 1 Pr fxxx
Vector 106 Occ=0.000000D+00 E= 4.842292D+00
MO Center= 1.7D+00, -1.0D-05, 8.9D-06, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.980236 2 N dyy 139 -0.980098 2 N dzz
143 -0.511838 2 N dyy 145 0.511891 2 N dzz
105 0.292501 1 Pr gxxyy 107 -0.293048 1 Pr gxxzz
95 0.238530 1 Pr fxyy 97 -0.238389 1 Pr fxzz
138 0.155075 2 N dyz 144 -0.080984 2 N dyz
Vector 107 Occ=0.000000D+00 E= 4.842296D+00
MO Center= 1.7D+00, -8.4D-06, -8.7D-06, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.960337 2 N dyz 144 -1.023744 2 N dyz
106 0.585653 1 Pr gxxyz 96 0.477126 1 Pr fxyz
86 -0.124818 1 Pr fxyz 60 0.093872 1 Pr dyz
113 -0.082745 1 Pr gyyyz 115 -0.082719 1 Pr gyzzz
137 -0.077534 2 N dyy 139 0.077541 2 N dzz
Vector 108 Occ=0.000000D+00 E= 5.006097D+00
MO Center= 1.7D+00, 4.0D-06, 1.2D-05, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.743750 1 Pr dxy 103 -2.630432 1 Pr gxxxy
135 2.006336 2 N dxy 108 -1.718085 1 Pr gxyyy
110 -1.718126 1 Pr gxyzz 93 -1.684732 1 Pr fxxy
141 -1.664584 2 N dxy 24 1.490634 1 Pr py
21 1.180256 1 Pr py 83 -1.174789 1 Pr fxxy
Vector 109 Occ=0.000000D+00 E= 5.006149D+00
MO Center= 1.7D+00, 3.9D-06, -1.1D-05, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.759052 1 Pr dxz 104 -2.639989 1 Pr gxxxz
136 2.006175 2 N dxz 109 -1.727362 1 Pr gxyyz
111 -1.727387 1 Pr gxzzz 94 -1.685989 1 Pr fxxz
142 -1.664662 2 N dxz 25 1.493884 1 Pr pz
22 1.184072 1 Pr pz 84 -1.177633 1 Pr fxxz
Vector 110 Occ=0.000000D+00 E= 5.279037D+00
MO Center= 1.4D+00, -3.6D-06, -6.0D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.124748 2 N s 50 3.977790 1 Pr dxx
102 -3.351561 1 Pr gxxxx 114 2.855397 1 Pr gyyzz
53 -2.576865 1 Pr dyy 55 -2.574289 1 Pr dzz
105 -2.289083 1 Pr gxxyy 107 -2.290504 1 Pr gxxzz
20 2.161012 1 Pr px 127 -1.923750 2 N px
Vector 111 Occ=0.000000D+00 E= 6.814375D+00
MO Center= -1.6D-01, 6.4D-04, 5.7D-04, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.122446 1 Pr fxyz 80 2.684410 1 Pr fyzz
86 -2.666268 1 Pr fxyz 66 -2.551203 1 Pr fxyz
90 -1.771993 1 Pr fyzz 70 -1.668486 1 Pr fyzz
96 0.867855 1 Pr fxyz 78 -0.687068 1 Pr fyyy
73 -0.660531 1 Pr fxxy 100 0.549581 1 Pr fyzz
Vector 112 Occ=0.000000D+00 E= 6.815946D+00
MO Center= -1.6D-01, -6.8D-04, -5.9D-04, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.333470 1 Pr fxyy 77 -2.291435 1 Pr fxzz
79 -2.081852 1 Pr fyyz 87 1.513422 1 Pr fxzz
85 -1.477531 1 Pr fxyy 65 -1.440565 1 Pr fxyy
67 1.422360 1 Pr fxzz 89 1.301166 1 Pr fyyz
69 1.290771 1 Pr fyyz 76 1.012595 1 Pr fxyz
Vector 113 Occ=0.000000D+00 E= 6.890778D+00
MO Center= -1.6D-01, -1.3D-04, 1.5D-03, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 2.794599 1 Pr fyyz 89 -1.822784 1 Pr fyyz
69 -1.751615 1 Pr fyyz 76 -1.567290 1 Pr fxyz
75 1.506416 1 Pr fxyy 74 -1.419060 1 Pr fxxz
77 -1.384749 1 Pr fxzz 80 1.130160 1 Pr fyzz
85 -1.016384 1 Pr fxyy 86 1.008240 1 Pr fxyz
Vector 114 Occ=0.000000D+00 E= 6.891541D+00
MO Center= -1.6D-01, 3.1D-04, -1.2D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.401987 1 Pr fxyz 86 -2.188396 1 Pr fxyz
66 -2.126247 1 Pr fxyz 80 -2.042337 1 Pr fyzz
79 1.497241 1 Pr fyyz 70 1.279468 1 Pr fyzz
90 1.263375 1 Pr fyzz 73 -1.144633 1 Pr fxxy
78 1.052070 1 Pr fyyy 89 -0.969189 1 Pr fyyz
Vector 115 Occ=0.000000D+00 E= 6.913694D+00
MO Center= -1.6D-01, -3.4D-05, -1.3D-03, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.514743 1 Pr fxxz 84 -2.261895 1 Pr fxxz
64 -2.163304 1 Pr fxxz 81 -1.138560 1 Pr fzzz
75 1.027264 1 Pr fxyy 77 -1.015117 1 Pr fxzz
94 0.867476 1 Pr fxxz 91 0.817781 1 Pr fzzz
71 0.716732 1 Pr fzzz 85 -0.654379 1 Pr fxyy
Vector 116 Occ=0.000000D+00 E= 6.917853D+00
MO Center= -1.6D-01, -1.9D-05, 1.4D-03, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.595873 1 Pr fxxy 83 -2.283084 1 Pr fxxy
63 -2.212588 1 Pr fxxy 76 2.076710 1 Pr fxyz
86 -1.333638 1 Pr fxyz 66 -1.302979 1 Pr fxyz
80 -1.283832 1 Pr fyzz 90 0.942550 1 Pr fyzz
93 0.893796 1 Pr fxxy 70 0.809871 1 Pr fyzz
Vector 117 Occ=0.000000D+00 E= 7.210453D+00
MO Center= -3.1D-02, -4.2D-05, -2.7D-04, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 3.410362 1 Pr fxzz 85 3.326415 1 Pr fxyy
23 -3.042436 1 Pr px 77 -2.283954 1 Pr fxzz
75 -2.151070 1 Pr fxyy 72 1.808975 1 Pr fxxx
67 1.447304 1 Pr fxzz 65 1.361608 1 Pr fxyy
20 -1.275943 1 Pr px 102 -1.202209 1 Pr gxxxx
Vector 118 Occ=0.000000D+00 E= 7.888112D+00
MO Center= -2.2D-01, -8.2D-05, -1.9D-05, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.527940 1 Pr s 105 -5.210787 1 Pr gxxyy
107 -5.201342 1 Pr gxxzz 44 -4.756368 1 Pr dxx
47 -4.370722 1 Pr dyy 49 -4.361714 1 Pr dzz
114 -4.150042 1 Pr gyyzz 102 -3.553755 1 Pr gxxxx
20 3.492971 1 Pr px 50 3.016609 1 Pr dxx
Vector 119 Occ=0.000000D+00 E= 8.394727D+00
MO Center= -1.6D-01, 1.0D-04, -2.8D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 40.460452 1 Pr py 18 -23.084396 1 Pr py
83 -20.907889 1 Pr fxxy 88 -20.882206 1 Pr fyyy
90 -20.880676 1 Pr fyzz 24 18.410966 1 Pr py
78 -5.160261 1 Pr fyyy 80 -5.162434 1 Pr fyzz
73 -5.131125 1 Pr fxxy 98 -4.982267 1 Pr fyyy
Vector 120 Occ=0.000000D+00 E= 8.397854D+00
MO Center= -1.6D-01, 1.1D-05, -4.4D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 40.457132 1 Pr pz 19 -23.078181 1 Pr pz
84 -20.902029 1 Pr fxxz 89 -20.880560 1 Pr fyyz
91 -20.879291 1 Pr fzzz 25 18.407245 1 Pr pz
74 -5.137792 1 Pr fxxz 79 -5.160100 1 Pr fyyz
81 -5.161809 1 Pr fzzz 99 -4.980533 1 Pr fyyz
Vector 121 Occ=0.000000D+00 E= 8.548879D+00
MO Center= -7.3D-02, -4.0D-05, 8.0D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 42.099828 1 Pr px 17 -24.660704 1 Pr px
82 -22.822437 1 Pr fxxx 85 -22.754692 1 Pr fxyy
87 -22.749508 1 Pr fxzz 23 20.721331 1 Pr px
26 8.977338 1 Pr px 95 -7.328239 1 Pr fxyy
97 -7.329934 1 Pr fxzz 92 -6.775881 1 Pr fxxx
Vector 122 Occ=0.000000D+00 E= 1.108794D+01
MO Center= -1.6D-01, 2.4D-05, 4.4D-05, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 8.571203 1 Pr dyy 55 -8.589120 1 Pr dzz
47 -5.076201 1 Pr dyy 49 5.091112 1 Pr dzz
105 -5.014059 1 Pr gxxyy 107 5.010330 1 Pr gxxzz
112 -4.998948 1 Pr gyyyy 116 5.010662 1 Pr gzzzz
41 3.850445 1 Pr dyy 43 -3.859586 1 Pr dzz
Vector 123 Occ=0.000000D+00 E= 1.108826D+01
MO Center= -1.6D-01, 1.2D-06, -6.8D-05, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 17.135231 1 Pr dyz 48 -10.152465 1 Pr dyz
106 -10.009731 1 Pr gxxyz 113 -9.994962 1 Pr gyyyz
115 -9.994991 1 Pr gyzzz 42 7.698848 1 Pr dyz
36 -3.412705 1 Pr dyz 51 -1.288652 1 Pr dxy
53 0.821755 1 Pr dyy 55 -0.822579 1 Pr dzz
Vector 124 Occ=0.000000D+00 E= 1.111071D+01
MO Center= -1.6D-01, 1.1D-05, 1.0D-04, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.691763 1 Pr dxy 103 -10.565074 1 Pr gxxxy
45 -10.349344 1 Pr dxy 108 -10.332894 1 Pr gxyyy
110 -10.332888 1 Pr gxyzz 39 7.757789 1 Pr dxy
33 -3.421143 1 Pr dxy 52 1.472475 1 Pr dxz
54 1.246220 1 Pr dyz 104 -0.879325 1 Pr gxxxz
Vector 125 Occ=0.000000D+00 E= 1.111778D+01
MO Center= -1.6D-01, -2.1D-05, -6.8D-05, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 17.709998 1 Pr dxz 104 -10.575816 1 Pr gxxxz
46 -10.360901 1 Pr dxz 109 -10.343470 1 Pr gxyyz
111 -10.343468 1 Pr gxzzz 40 7.768142 1 Pr dxz
34 -3.426681 1 Pr dxz 51 -1.460876 1 Pr dxy
103 0.872387 1 Pr gxxxy 45 0.854658 1 Pr dxy
Vector 126 Occ=0.000000D+00 E= 1.123601D+01
MO Center= -1.5D-01, 7.3D-06, 4.0D-06, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 11.155989 1 Pr dxx 102 -7.061978 1 Pr gxxxx
44 -6.583842 1 Pr dxx 114 6.060739 1 Pr gyyzz
53 -5.392448 1 Pr dyy 55 -5.370086 1 Pr dzz
38 4.614716 1 Pr dxx 105 -3.762727 1 Pr gxxyy
107 -3.775805 1 Pr gxxzz 112 3.037102 1 Pr gyyyy
Vector 127 Occ=0.000000D+00 E= 1.269996D+01
MO Center= 1.7D+00, 6.4D-08, -3.8D-08, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.230417 2 N s 126 5.396295 2 N s
137 -3.210824 2 N dyy 139 -3.210825 2 N dzz
134 -3.193571 2 N dxx 143 -2.333061 2 N dyy
145 -2.333061 2 N dzz 140 -2.233496 2 N dxx
118 -1.854566 2 N s 130 -1.153313 2 N s
Vector 128 Occ=0.000000D+00 E= 1.831582D+01
MO Center= -1.6D-01, 1.3D-06, -1.3D-07, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 23.680958 1 Pr py 73 -17.806095 1 Pr fxxy
78 -17.806494 1 Pr fyyy 80 -17.806545 1 Pr fyzz
21 15.868582 1 Pr py 83 -10.894521 1 Pr fxxy
88 -10.890558 1 Pr fyyy 90 -10.890560 1 Pr fyzz
24 10.026791 1 Pr py 15 9.798571 1 Pr py
Vector 129 Occ=0.000000D+00 E= 1.832051D+01
MO Center= -1.6D-01, 2.0D-07, 5.6D-07, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 23.681736 1 Pr pz 74 -17.803781 1 Pr fxxz
79 -17.805337 1 Pr fyyz 81 -17.805524 1 Pr fzzz
22 15.864425 1 Pr pz 84 -10.892836 1 Pr fxxz
89 -10.888218 1 Pr fyyz 91 -10.888138 1 Pr fzzz
25 10.024797 1 Pr pz 16 9.798348 1 Pr pz
Vector 130 Occ=0.000000D+00 E= 1.842085D+01
MO Center= -1.6D-01, -1.6D-07, 5.7D-07, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 22.803730 1 Pr px 72 -18.142457 1 Pr fxxx
75 -18.144080 1 Pr fxyy 77 -18.143016 1 Pr fxzz
20 17.479033 1 Pr px 82 -12.289954 1 Pr fxxx
85 -12.280601 1 Pr fxyy 87 -12.281216 1 Pr fxzz
23 11.544099 1 Pr px 14 9.908372 1 Pr px
Vector 131 Occ=0.000000D+00 E= 2.454047D+01
MO Center= -1.5D-01, 4.3D-07, 2.7D-08, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 31.736646 1 Pr s 4 -21.515751 1 Pr s
32 -12.178810 1 Pr dxx 35 -12.138596 1 Pr dyy
37 -12.138498 1 Pr dzz 3 10.645965 1 Pr s
8 6.026550 1 Pr s 7 4.263453 1 Pr s
2 -4.165502 1 Pr s 44 -4.111985 1 Pr dxx
Vector 132 Occ=0.000000D+00 E= 4.944551D+01
MO Center= 1.7D+00, 2.3D-09, 2.2D-09, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.901512 2 N s 122 5.411179 2 N s
118 -4.331316 2 N s 117 2.612780 2 N s
137 -2.472945 2 N dyy 139 -2.472945 2 N dzz
134 -2.448748 2 N dxx 143 -2.357125 2 N dyy
145 -2.357125 2 N dzz 140 -2.313072 2 N dxx
Vector 133 Occ=0.000000D+00 E= 6.235121D+01
MO Center= -1.6D-01, 2.2D-08, 1.6D-07, r^2= 9.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 22.884270 1 Pr pz 74 -10.475223 1 Pr fxxz
79 -10.475992 1 Pr fyyz 81 -10.475784 1 Pr fzzz
16 8.533132 1 Pr pz 25 3.234975 1 Pr pz
13 3.089984 1 Pr pz 84 -2.655324 1 Pr fxxz
89 -2.653397 1 Pr fyyz 91 -2.653504 1 Pr fzzz
Vector 134 Occ=0.000000D+00 E= 6.235484D+01
MO Center= -1.6D-01, 1.3D-06, -2.0D-07, r^2= 9.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 22.878433 1 Pr py 73 -10.472181 1 Pr fxxy
78 -10.473585 1 Pr fyyy 80 -10.473414 1 Pr fyzz
15 8.535344 1 Pr py 24 3.234876 1 Pr py
12 3.090013 1 Pr py 83 -2.655738 1 Pr fxxy
88 -2.653470 1 Pr fyyy 90 -2.653559 1 Pr fyzz
Vector 135 Occ=0.000000D+00 E= 6.241831D+01
MO Center= -1.6D-01, -6.2D-07, 3.0D-07, r^2= 9.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 22.645721 1 Pr px 72 -10.609105 1 Pr fxxx
75 -10.607786 1 Pr fxyy 77 -10.608239 1 Pr fxzz
14 8.593320 1 Pr px 23 3.763419 1 Pr px
82 -3.134994 1 Pr fxxx 85 -3.131886 1 Pr fxyy
87 -3.131652 1 Pr fxzz 11 3.098406 1 Pr px
Vector 136 Occ=0.000000D+00 E= 8.653887D+01
MO Center= -1.6D-01, -6.7D-07, 9.6D-08, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 35.155898 1 Pr s 4 -28.927389 1 Pr s
3 20.940419 1 Pr s 32 -11.458734 1 Pr dxx
35 -11.443489 1 Pr dyy 37 -11.443390 1 Pr dzz
2 -9.497889 1 Pr s 8 4.273583 1 Pr s
7 4.197532 1 Pr s 44 -2.636498 1 Pr dxx
Vector 137 Occ=0.000000D+00 E= 1.004254D+02
MO Center= -1.6D-01, 2.7D-07, -8.4D-07, r^2= 4.8D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 8.366854 1 Pr s 5 7.680939 1 Pr s
4 -7.073357 1 Pr s 2 -5.039001 1 Pr s
32 -2.251138 1 Pr dxx 35 -2.248833 1 Pr dyy
37 -2.248858 1 Pr dzz 1 1.179183 1 Pr s
6 -1.115716 1 Pr s 8 0.845408 1 Pr s
Vector 138 Occ=0.000000D+00 E= 1.573617D+02
MO Center= -1.6D-01, 1.5D-07, 1.6D-06, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 35.301743 1 Pr pz 16 -25.839340 1 Pr pz
64 -23.477329 1 Pr fxxz 69 -23.477336 1 Pr fyyz
71 -23.477341 1 Pr fzzz 74 -14.963451 1 Pr fxxz
79 -14.963475 1 Pr fyyz 81 -14.963469 1 Pr fzzz
17 -12.232729 1 Pr px 22 -9.307566 1 Pr pz
Vector 139 Occ=0.000000D+00 E= 1.574006D+02
MO Center= -1.6D-01, 2.1D-07, -2.4D-08, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 37.183236 1 Pr py 15 -27.214001 1 Pr py
63 -24.726980 1 Pr fxxy 68 -24.726910 1 Pr fyyy
70 -24.726964 1 Pr fyzz 73 -15.760951 1 Pr fxxy
78 -15.761040 1 Pr fyyy 80 -15.760997 1 Pr fyzz
21 -9.803160 1 Pr py 19 -4.325172 1 Pr pz
Vector 140 Occ=0.000000D+00 E= 1.574092D+02
MO Center= -1.6D-01, -4.0D-07, -1.3D-06, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 35.373900 1 Pr px 14 -25.889877 1 Pr px
62 -23.526415 1 Pr fxxx 65 -23.526401 1 Pr fxyy
67 -23.526366 1 Pr fxzz 72 -15.001916 1 Pr fxxx
75 -15.002012 1 Pr fxyy 77 -15.002040 1 Pr fxzz
19 11.915813 1 Pr pz 20 -9.310183 1 Pr px
Vector 141 Occ=0.000000D+00 E= 2.467099D+02
MO Center= -1.6D-01, -1.4D-07, 2.7D-07, r^2= 3.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 21.421464 1 Pr s 5 21.364243 1 Pr s
4 -19.248099 1 Pr s 2 -11.835278 1 Pr s
32 -6.464978 1 Pr dxx 35 -6.457194 1 Pr dyy
37 -6.457206 1 Pr dzz 6 -2.708066 1 Pr s
8 2.555816 1 Pr s 7 2.380102 1 Pr s
Vector 142 Occ=0.000000D+00 E= 4.775163D+02
MO Center= -1.6D-01, -1.9D-08, 6.7D-08, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 22.942126 1 Pr s 5 17.098740 1 Pr s
2 -16.736981 1 Pr s 4 -15.767974 1 Pr s
32 -4.905088 1 Pr dxx 35 -4.899133 1 Pr dyy
37 -4.899127 1 Pr dzz 6 -3.186872 1 Pr s
8 2.090531 1 Pr s 7 1.799680 1 Pr s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.428301D+01
MO Center= 1.7D+00, 4.2D-08, 2.2D-08, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.559196 2 N s 118 0.458622 2 N s
126 0.036964 2 N s
Vector 2 Occ=1.000000D+00 E=-1.153658D+01
MO Center= -1.6D-01, 9.3D-06, 2.4D-06, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.106053 1 Pr s 4 -1.001366 1 Pr s
3 0.573475 1 Pr s 2 -0.201177 1 Pr s
7 0.162807 1 Pr s 6 0.081425 1 Pr s
8 0.073865 1 Pr s 53 -0.053164 1 Pr dyy
55 -0.053407 1 Pr dzz 50 -0.049428 1 Pr dxx
Vector 3 Occ=1.000000D+00 E=-8.284432D+00
MO Center= -1.6D-01, -4.3D-06, 3.9D-05, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.703136 1 Pr px 11 0.312522 1 Pr px
17 -0.106232 1 Pr px
Vector 4 Occ=1.000000D+00 E=-8.251950D+00
MO Center= -1.6D-01, 7.6D-06, 4.4D-05, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.701404 1 Pr py 12 0.311422 1 Pr py
18 -0.100643 1 Pr py 16 0.063385 1 Pr pz
13 0.028147 1 Pr pz
Vector 5 Occ=1.000000D+00 E=-8.238116D+00
MO Center= -1.6D-01, -3.1D-06, -8.4D-05, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.701158 1 Pr pz 13 0.311299 1 Pr pz
19 -0.100513 1 Pr pz 15 -0.063338 1 Pr py
12 -0.028116 1 Pr py
Vector 6 Occ=1.000000D+00 E=-4.367595D+00
MO Center= -1.6D-01, -1.7D-05, 3.7D-05, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.579267 1 Pr dxx 35 -0.401403 1 Pr dyy
38 0.365207 1 Pr dxx 41 -0.252958 1 Pr dyy
37 -0.175920 1 Pr dzz 44 0.135200 1 Pr dxx
43 -0.111162 1 Pr dzz 47 -0.092744 1 Pr dyy
49 -0.040493 1 Pr dzz 34 -0.035674 1 Pr dxz
Vector 7 Occ=1.000000D+00 E=-4.335388D+00
MO Center= -1.6D-01, 3.5D-05, 1.0D-04, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.995681 1 Pr dxz 40 0.626224 1 Pr dxz
46 0.232980 1 Pr dxz 37 -0.144899 1 Pr dzz
35 0.093946 1 Pr dyy 43 -0.091160 1 Pr dzz
41 0.059030 1 Pr dyy 32 0.051153 1 Pr dxx
33 -0.036632 1 Pr dxy 49 -0.033887 1 Pr dzz
Vector 8 Occ=1.000000D+00 E=-4.330479D+00
MO Center= -1.6D-01, -2.5D-05, -2.0D-04, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.980464 1 Pr dxy 39 0.616375 1 Pr dxy
36 0.308645 1 Pr dyz 45 0.229772 1 Pr dxy
42 0.194038 1 Pr dyz 48 0.072365 1 Pr dyz
34 0.041110 1 Pr dxz 40 0.025837 1 Pr dxz
Vector 9 Occ=1.000000D+00 E=-4.315079D+00
MO Center= -1.6D-01, -4.6D-05, 1.1D-04, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.972717 1 Pr dyz 42 0.611162 1 Pr dyz
33 -0.306075 1 Pr dxy 48 0.229201 1 Pr dyz
39 -0.192301 1 Pr dxy 45 -0.072092 1 Pr dxy
35 -0.065665 1 Pr dyy 37 0.058732 1 Pr dzz
34 0.047399 1 Pr dxz 41 -0.041263 1 Pr dyy
Vector 10 Occ=1.000000D+00 E=-4.311120D+00
MO Center= -1.6D-01, 3.9D-05, -6.0D-05, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.544409 1 Pr dzz 35 -0.422049 1 Pr dyy
43 0.342185 1 Pr dzz 41 -0.264947 1 Pr dyy
34 0.248860 1 Pr dxz 40 0.156367 1 Pr dxz
49 0.128305 1 Pr dzz 32 -0.123214 1 Pr dxx
36 -0.118891 1 Pr dyz 47 -0.099726 1 Pr dyy
Vector 11 Occ=1.000000D+00 E=-1.570075D+00
MO Center= -1.5D-01, -1.6D-04, -5.4D-05, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.757194 1 Pr s 4 -0.528669 1 Pr s
8 -0.352368 1 Pr s 3 0.269649 1 Pr s
44 -0.196546 1 Pr dxx 47 -0.190134 1 Pr dyy
49 -0.188301 1 Pr dzz 50 -0.181889 1 Pr dxx
53 -0.180149 1 Pr dyy 55 -0.177559 1 Pr dzz
Vector 12 Occ=1.000000D+00 E=-9.159310D-01
MO Center= 1.9D-01, -1.1D-04, 1.3D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.452031 1 Pr px 20 0.376723 1 Pr px
14 0.367543 1 Pr px 122 0.229595 2 N s
11 0.130063 1 Pr px 126 0.110639 2 N s
26 0.100457 1 Pr px 17 0.088423 1 Pr px
118 -0.081549 2 N s 123 -0.066157 2 N px
Vector 13 Occ=1.000000D+00 E=-8.337263D-01
MO Center= -1.6D-01, -1.7D-04, -1.2D-03, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.542043 1 Pr py 21 0.450220 1 Pr py
15 0.422434 1 Pr py 12 0.149001 1 Pr py
27 0.112313 1 Pr py 18 0.097535 1 Pr py
25 0.048835 1 Pr pz 22 0.040562 1 Pr pz
16 0.038054 1 Pr pz 80 -0.028833 1 Pr fyzz
Vector 14 Occ=1.000000D+00 E=-8.289101D-01
MO Center= -1.6D-01, 2.1D-04, 1.1D-03, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.543046 1 Pr pz 22 0.448617 1 Pr pz
16 0.421138 1 Pr pz 13 0.148592 1 Pr pz
28 0.113888 1 Pr pz 19 0.096109 1 Pr pz
24 -0.048923 1 Pr py 21 -0.040415 1 Pr py
15 -0.037945 1 Pr py 81 -0.028918 1 Pr fzzz
Vector 15 Occ=1.000000D+00 E=-5.629712D-01
MO Center= 1.2D+00, -1.4D-04, -7.1D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.517470 2 N s 126 0.443140 2 N s
23 -0.283565 1 Pr px 20 -0.239832 1 Pr px
14 -0.215967 1 Pr px 118 -0.176925 2 N s
50 0.128635 1 Pr dxx 5 0.115372 1 Pr s
117 -0.114527 2 N s 53 -0.106546 1 Pr dyy
Vector 16 Occ=1.000000D+00 E=-2.456988D-01
MO Center= 1.3D+00, -4.3D-04, 1.5D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.444123 1 Pr dxy 124 0.348147 2 N py
128 0.323622 2 N py 57 0.243249 1 Pr dxy
120 0.238173 2 N py 63 0.226509 1 Pr fxxy
83 0.156710 1 Pr fxxy 73 0.152910 1 Pr fxxy
33 -0.131174 1 Pr dxy 93 0.121929 1 Pr fxxy
Vector 17 Occ=1.000000D+00 E=-2.455301D-01
MO Center= 1.3D+00, -9.6D-05, -1.2D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.448704 1 Pr dxz 125 0.348161 2 N pz
129 0.323705 2 N pz 58 0.244977 1 Pr dxz
121 0.238159 2 N pz 64 0.220081 1 Pr fxxz
84 0.152604 1 Pr fxxz 74 0.148291 1 Pr fxxz
34 -0.132259 1 Pr dxz 94 0.119815 1 Pr fxxz
Vector 18 Occ=0.000000D+00 E=-1.307217D-01
MO Center= 1.0D+00, 5.0D-04, -3.8D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.407552 1 Pr dxx 123 -0.310411 2 N px
127 -0.298554 2 N px 53 -0.244653 1 Pr dyy
55 -0.227234 1 Pr dzz 119 -0.216841 2 N px
56 0.204676 1 Pr dxx 65 -0.183891 1 Pr fxyy
67 -0.178702 1 Pr fxzz 26 -0.145845 1 Pr px
Vector 19 Occ=0.000000D+00 E=-8.414798D-02
MO Center= -8.6D-01, -1.4D-04, 1.4D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.561204 1 Pr s 10 0.478086 1 Pr s
26 -0.280605 1 Pr px 8 -0.214638 1 Pr s
29 -0.212425 1 Pr px 5 0.199803 1 Pr s
50 -0.194606 1 Pr dxx 4 -0.139230 1 Pr s
56 -0.110383 1 Pr dxx 23 0.093671 1 Pr px
Vector 20 Occ=0.000000D+00 E=-2.789960D-02
MO Center= -3.1D-01, -3.8D-02, -9.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.971505 1 Pr dyz 54 0.953969 1 Pr dyz
66 -0.433396 1 Pr fxyz 63 -0.326236 1 Pr fxxy
76 -0.290374 1 Pr fxyz 36 -0.250753 1 Pr dyz
86 -0.246060 1 Pr fxyz 96 -0.245923 1 Pr fxyz
73 -0.218023 1 Pr fxxy 57 0.195640 1 Pr dxy
Vector 21 Occ=0.000000D+00 E=-2.762832D-02
MO Center= -3.0D-01, 3.0D-02, 8.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.491116 1 Pr dyy 59 0.489141 1 Pr dyy
61 -0.481700 1 Pr dzz 55 -0.460516 1 Pr dzz
65 -0.351877 1 Pr fxyy 64 -0.249420 1 Pr fxxz
75 -0.233714 1 Pr fxyy 60 -0.194694 1 Pr dyz
85 -0.195381 1 Pr fxyy 54 -0.190989 1 Pr dyz
Vector 22 Occ=0.000000D+00 E=-2.544778D-02
MO Center= -5.8D-01, -2.2D-02, 1.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.873644 1 Pr fxxy 73 0.584755 1 Pr fxxy
57 -0.543414 1 Pr dxy 83 0.514759 1 Pr fxxy
51 -0.488218 1 Pr dxy 30 0.372930 1 Pr py
93 0.342470 1 Pr fxxy 60 0.329729 1 Pr dyz
54 0.320570 1 Pr dyz 68 -0.266981 1 Pr fyyy
Vector 23 Occ=0.000000D+00 E=-2.506996D-02
MO Center= -5.4D-01, 4.1D-02, 1.7D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.652428 1 Pr s 65 -0.632053 1 Pr fxyy
67 -0.627302 1 Pr fxzz 126 0.515816 2 N s
130 -0.426324 2 N s 62 0.422590 1 Pr fxxx
75 -0.413919 1 Pr fxyy 77 -0.411713 1 Pr fxzz
56 -0.404094 1 Pr dxx 29 0.341159 1 Pr px
Vector 24 Occ=0.000000D+00 E=-2.414738D-02
MO Center= -6.2D-01, -1.1D-02, -1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.873950 1 Pr fxxz 58 -0.587221 1 Pr dxz
74 0.585951 1 Pr fxxz 52 -0.525461 1 Pr dxz
84 0.522412 1 Pr fxxz 31 0.445689 1 Pr pz
69 -0.369244 1 Pr fyyz 94 0.356439 1 Pr fxxz
79 -0.239951 1 Pr fyyz 89 -0.188357 1 Pr fyyz
Vector 25 Occ=0.000000D+00 E=-1.296603D-02
MO Center= -3.1D-01, -9.3D-03, -1.9D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.943737 1 Pr py 63 -0.633179 1 Pr fxxy
73 -0.406513 1 Pr fxxy 83 -0.278871 1 Pr fxxy
24 -0.259178 1 Pr py 68 0.203771 1 Pr fyyy
88 0.187984 1 Pr fyyy 27 -0.186144 1 Pr py
98 0.185974 1 Pr fyyy 21 -0.180772 1 Pr py
Vector 26 Occ=0.000000D+00 E=-1.230319D-02
MO Center= -2.8D-01, 3.9D-03, 1.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.920996 1 Pr pz 64 -0.688943 1 Pr fxxz
74 -0.444769 1 Pr fxxz 84 -0.313540 1 Pr fxxz
69 0.301895 1 Pr fyyz 25 -0.251068 1 Pr pz
89 0.243226 1 Pr fyyz 99 0.222814 1 Pr fyyz
79 0.214999 1 Pr fyyz 28 -0.188786 1 Pr pz
Vector 27 Occ=0.000000D+00 E= 3.137539D-03
MO Center= -1.0D-01, -3.2D-03, -6.6D-02, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.529030 1 Pr fxyz 76 1.018482 1 Pr fxyz
86 0.865879 1 Pr fxyz 70 -0.796317 1 Pr fyzz
96 0.563020 1 Pr fxyz 80 -0.530715 1 Pr fyzz
90 -0.453526 1 Pr fyzz 100 -0.304560 1 Pr fyzz
68 0.256493 1 Pr fyyy 60 0.232749 1 Pr dyz
Vector 28 Occ=0.000000D+00 E= 4.877589D-03
MO Center= -1.3D-01, 5.2D-03, 6.5D-02, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.888175 1 Pr fyyz 67 -0.721422 1 Pr fxzz
65 0.634948 1 Pr fxyy 79 0.591700 1 Pr fyyz
89 0.504732 1 Pr fyyz 77 -0.480302 1 Pr fxzz
75 0.423316 1 Pr fxyy 87 -0.412096 1 Pr fxzz
85 0.356890 1 Pr fxyy 99 0.338747 1 Pr fyyz
Vector 29 Occ=0.000000D+00 E= 1.760497D-02
MO Center= -9.0D-01, -3.0D-04, -1.9D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.613820 1 Pr s 130 -2.237625 2 N s
29 1.746980 1 Pr px 26 0.677520 1 Pr px
10 -0.568810 1 Pr s 59 -0.473676 1 Pr dyy
61 -0.462722 1 Pr dzz 67 0.294202 1 Pr fxzz
53 -0.252297 1 Pr dyy 55 -0.241251 1 Pr dzz
Vector 30 Occ=0.000000D+00 E= 2.278723D-02
MO Center= -1.3D-01, 7.9D-03, -6.4D-02, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -0.790446 1 Pr fyyz 65 0.731986 1 Pr fxyy
67 -0.693293 1 Pr fxzz 79 -0.525779 1 Pr fyyz
75 0.488551 1 Pr fxyy 77 -0.463180 1 Pr fxzz
89 -0.441084 1 Pr fyyz 85 0.417796 1 Pr fxyy
87 -0.400047 1 Pr fxzz 71 0.318728 1 Pr fzzz
Vector 31 Occ=0.000000D+00 E= 2.411910D-02
MO Center= -1.4D-01, -4.7D-03, 6.4D-02, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.241643 1 Pr fxyz 70 0.980929 1 Pr fyzz
76 0.829336 1 Pr fxyz 86 0.713080 1 Pr fxyz
80 0.657461 1 Pr fyzz 90 0.581388 1 Pr fyzz
96 0.494840 1 Pr fxyz 100 0.427192 1 Pr fyzz
68 -0.269270 1 Pr fyyy 78 -0.177675 1 Pr fyyy
Vector 32 Occ=0.000000D+00 E= 3.207242D-02
MO Center= 4.5D-01, 9.1D-05, -1.6D-04, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 7.059319 1 Pr s 10 -3.139158 1 Pr s
56 -1.389126 1 Pr dxx 59 -1.291093 1 Pr dyy
61 -1.284067 1 Pr dzz 50 -0.647080 1 Pr dxx
29 -0.419267 1 Pr px 53 -0.416965 1 Pr dyy
55 -0.412389 1 Pr dzz 8 -0.403770 1 Pr s
Vector 33 Occ=0.000000D+00 E= 8.142538D-02
MO Center= 2.2D-01, -5.7D-03, -1.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.173010 1 Pr dxy 27 -0.965508 1 Pr py
51 0.865353 1 Pr dxy 30 0.837562 1 Pr py
63 0.543189 1 Pr fxxy 83 0.489951 1 Pr fxxy
93 0.486131 1 Pr fxxy 98 0.435206 1 Pr fyyy
132 -0.415224 2 N py 100 0.402376 1 Pr fyzz
Vector 34 Occ=0.000000D+00 E= 8.163167D-02
MO Center= 2.2D-01, 3.5D-03, 1.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.165343 1 Pr dxz 28 -0.970432 1 Pr pz
52 0.861590 1 Pr dxz 31 0.840687 1 Pr pz
64 0.555615 1 Pr fxxz 84 0.498569 1 Pr fxxz
94 0.492974 1 Pr fxxz 99 0.448152 1 Pr fyyz
101 0.420444 1 Pr fzzz 133 -0.420100 2 N pz
Vector 35 Occ=0.000000D+00 E= 1.031636D-01
MO Center= 1.1D+00, 1.5D-03, -2.5D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.090798 1 Pr s 130 -3.436196 2 N s
131 2.248301 2 N px 26 2.056766 1 Pr px
29 1.186970 1 Pr px 10 -1.147696 1 Pr s
126 -1.041184 2 N s 56 0.933606 1 Pr dxx
97 -0.647367 1 Pr fxzz 95 -0.643637 1 Pr fxyy
Vector 36 Occ=0.000000D+00 E= 1.528271D-01
MO Center= 1.9D+00, -2.1D-04, 2.5D-05, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.775795 2 N py 27 -0.923973 1 Pr py
30 -0.735721 1 Pr py 128 -0.509384 2 N py
93 0.489073 1 Pr fxxy 98 0.390438 1 Pr fyyy
100 0.385823 1 Pr fyzz 133 0.381271 2 N pz
51 -0.348123 1 Pr dxy 57 -0.333079 1 Pr dxy
Vector 37 Occ=0.000000D+00 E= 1.528384D-01
MO Center= 1.9D+00, 1.2D-04, -9.1D-04, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.773657 2 N pz 28 -0.940705 1 Pr pz
31 -0.729711 1 Pr pz 129 -0.509938 2 N pz
94 0.496676 1 Pr fxxz 99 0.399180 1 Pr fyyz
101 0.395337 1 Pr fzzz 132 -0.381481 2 N py
52 -0.346501 1 Pr dxz 58 -0.327619 1 Pr dxz
Vector 38 Occ=0.000000D+00 E= 1.828257D-01
MO Center= 6.2D-01, -2.5D-04, -8.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 7.171023 1 Pr s 130 -6.938202 2 N s
29 2.363006 1 Pr px 126 2.354804 2 N s
59 -1.096130 1 Pr dyy 61 -1.096629 1 Pr dzz
131 1.058313 2 N px 26 0.926006 1 Pr px
127 0.725781 2 N px 122 -0.462986 2 N s
Vector 39 Occ=0.000000D+00 E= 1.995201D-01
MO Center= 1.1D+00, -6.7D-04, 2.0D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 11.695036 1 Pr s 59 -4.278490 1 Pr dyy
61 -4.282786 1 Pr dzz 56 -3.111014 1 Pr dxx
130 2.472689 2 N s 126 -2.433266 2 N s
10 -2.260113 1 Pr s 131 -1.981687 2 N px
53 -1.102641 1 Pr dyy 55 -1.102977 1 Pr dzz
Vector 40 Occ=0.000000D+00 E= 2.131687D-01
MO Center= -5.0D-02, 6.6D-04, -1.5D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.308908 1 Pr py 93 -2.748139 1 Pr fxxy
98 -2.664345 1 Pr fyyy 100 -2.670414 1 Pr fyzz
30 -1.179557 1 Pr py 88 -1.180868 1 Pr fyyy
90 -1.183678 1 Pr fyzz 83 -1.102874 1 Pr fxxy
18 -0.753334 1 Pr py 21 0.592361 1 Pr py
Vector 41 Occ=0.000000D+00 E= 2.139198D-01
MO Center= -5.5D-02, 3.9D-04, 2.0D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 6.315931 1 Pr pz 94 -2.749898 1 Pr fxxz
99 -2.667517 1 Pr fyyz 101 -2.673500 1 Pr fzzz
31 -1.180831 1 Pr pz 89 -1.182005 1 Pr fyyz
91 -1.184564 1 Pr fzzz 84 -1.103636 1 Pr fxxz
19 -0.753817 1 Pr pz 22 0.594648 1 Pr pz
Vector 42 Occ=0.000000D+00 E= 2.395088D-01
MO Center= -4.0D-01, 8.3D-05, -1.5D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 15.983483 1 Pr s 26 4.494726 1 Pr px
56 -4.159319 1 Pr dxx 130 -3.677249 2 N s
59 -3.254311 1 Pr dyy 61 -3.255749 1 Pr dzz
10 -2.794293 1 Pr s 131 2.270084 2 N px
92 -1.885118 1 Pr fxxx 126 1.867123 2 N s
Vector 43 Occ=0.000000D+00 E= 3.533284D-01
MO Center= -1.6D-01, -6.6D-04, 3.3D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.894482 1 Pr dyz 113 -1.040868 1 Pr gyyyz
115 -1.035413 1 Pr gyzzz 106 -1.019906 1 Pr gxxyz
48 -0.636330 1 Pr dyz 36 0.304984 1 Pr dyz
42 0.274541 1 Pr dyz 54 -0.253688 1 Pr dyz
61 0.070633 1 Pr dzz 59 -0.066117 1 Pr dyy
Vector 44 Occ=0.000000D+00 E= 3.534869D-01
MO Center= -1.6D-01, 7.0D-04, -4.0D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.975195 1 Pr dyy 61 -0.918550 1 Pr dzz
112 -0.522763 1 Pr gyyyy 116 0.515987 1 Pr gzzzz
107 0.511169 1 Pr gxxzz 105 -0.508182 1 Pr gxxyy
47 -0.319802 1 Pr dyy 49 0.316472 1 Pr dzz
35 0.153956 1 Pr dyy 37 -0.150978 1 Pr dzz
Vector 45 Occ=0.000000D+00 E= 4.068637D-01
MO Center= -9.4D-02, 2.3D-04, 7.5D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.772926 1 Pr dxz 109 -1.063549 1 Pr gxyyz
111 -1.063265 1 Pr gxzzz 133 -1.016664 2 N pz
104 -0.899996 1 Pr gxxxz 28 0.776256 1 Pr pz
46 -0.614093 1 Pr dxz 31 0.496029 1 Pr pz
34 0.290027 1 Pr dxz 52 -0.290416 1 Pr dxz
Vector 46 Occ=0.000000D+00 E= 4.074514D-01
MO Center= -9.9D-02, 6.8D-04, -9.8D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.770832 1 Pr dxy 108 -1.066554 1 Pr gxyyy
110 -1.068381 1 Pr gxyzz 132 -1.014763 2 N py
103 -0.899589 1 Pr gxxxy 27 0.754001 1 Pr py
45 -0.614320 1 Pr dxy 30 0.497639 1 Pr py
33 0.290294 1 Pr dxy 51 -0.290110 1 Pr dxy
Vector 47 Occ=0.000000D+00 E= 4.144727D-01
MO Center= 9.0D-02, -1.9D-03, 2.7D-04, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 12.574911 1 Pr px 130 -9.515485 2 N s
56 5.192256 1 Pr dxx 126 -4.233109 2 N s
95 -3.846185 1 Pr fxyy 97 -3.846715 1 Pr fxzz
131 3.461370 2 N px 9 3.441736 1 Pr s
92 -3.162198 1 Pr fxxx 29 1.828082 1 Pr px
Vector 48 Occ=0.000000D+00 E= 4.639381D-01
MO Center= 4.8D-01, 1.0D-03, 7.3D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 7.747187 1 Pr px 130 -3.759030 2 N s
92 -3.596844 1 Pr fxxx 9 -3.377631 1 Pr s
95 -2.707214 1 Pr fxyy 97 -2.713205 1 Pr fxzz
61 2.355643 1 Pr dzz 59 2.333094 1 Pr dyy
56 2.219329 1 Pr dxx 131 1.741347 2 N px
Vector 49 Occ=0.000000D+00 E= 6.141258D-01
MO Center= -3.1D-02, -1.2D-04, 3.2D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.729832 1 Pr fxyz 66 -1.024381 1 Pr fxyz
86 -0.722140 1 Pr fxyz 76 -0.457346 1 Pr fxyz
100 -0.320966 1 Pr fyzz 144 0.253474 2 N dyz
97 0.181453 1 Pr fxzz 95 -0.178224 1 Pr fxyy
98 0.106777 1 Pr fyyy 54 0.093194 1 Pr dyz
Vector 50 Occ=0.000000D+00 E= 6.147973D-01
MO Center= -3.0D-02, 3.7D-04, -3.3D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.875163 1 Pr fxyy 97 -1.859701 1 Pr fxzz
65 -0.514171 1 Pr fxyy 67 0.514632 1 Pr fxzz
87 0.365535 1 Pr fxzz 85 -0.361935 1 Pr fxyy
96 0.361228 1 Pr fxyz 99 0.291908 1 Pr fyyz
75 -0.229645 1 Pr fxyy 77 0.230340 1 Pr fxzz
Vector 51 Occ=0.000000D+00 E= 6.302179D-01
MO Center= -1.7D-01, 5.5D-04, 1.5D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.441526 1 Pr fyyz 101 -0.787828 1 Pr fzzz
69 -0.643452 1 Pr fyyz 89 -0.458357 1 Pr fyyz
79 -0.282986 1 Pr fyyz 97 0.241323 1 Pr fxzz
71 0.213247 1 Pr fzzz 95 -0.195242 1 Pr fxyy
100 -0.179538 1 Pr fyzz 91 0.158568 1 Pr fzzz
Vector 52 Occ=0.000000D+00 E= 6.308170D-01
MO Center= -1.7D-01, -6.4D-04, -1.6D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.398037 1 Pr fyzz 98 -0.825675 1 Pr fyyy
70 -0.641909 1 Pr fyzz 96 0.484614 1 Pr fxyz
90 -0.467899 1 Pr fyzz 80 -0.284442 1 Pr fyzz
68 0.215352 1 Pr fyyy 99 0.188538 1 Pr fyyz
88 0.151052 1 Pr fyyy 66 -0.142735 1 Pr fxyz
Vector 53 Occ=0.000000D+00 E= 6.999856D-01
MO Center= -4.7D-01, -1.1D-03, 7.1D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 12.086045 1 Pr s 126 5.620573 2 N s
56 -5.305337 1 Pr dxx 59 -3.797299 1 Pr dyy
61 -3.797183 1 Pr dzz 92 -2.766898 1 Pr fxxx
127 -2.484874 2 N px 8 -1.904733 1 Pr s
10 -1.591607 1 Pr s 53 -1.296161 1 Pr dyy
Vector 54 Occ=0.000000D+00 E= 7.229680D-01
MO Center= 1.8D+00, -3.6D-04, -7.0D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.751665 2 N s 130 -5.100560 2 N s
122 -3.488785 2 N s 9 3.239096 1 Pr s
140 -2.004121 2 N dxx 143 -1.761212 2 N dyy
145 -1.761345 2 N dzz 29 1.189526 1 Pr px
92 0.941278 1 Pr fxxx 131 0.650717 2 N px
Vector 55 Occ=0.000000D+00 E= 7.378464D-01
MO Center= -9.5D-02, -1.7D-04, -2.0D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.231693 1 Pr fxxy 57 0.922432 1 Pr dxy
63 -0.621129 1 Pr fxxy 128 -0.546164 2 N py
24 -0.446377 1 Pr py 100 -0.378883 1 Pr fyzz
103 -0.349375 1 Pr gxxxy 90 0.346611 1 Pr fyzz
98 -0.335735 1 Pr fyyy 88 0.331248 1 Pr fyyy
Vector 56 Occ=0.000000D+00 E= 7.382180D-01
MO Center= -9.6D-02, 3.3D-04, 1.4D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.256599 1 Pr fxxz 58 0.921019 1 Pr dxz
64 -0.621234 1 Pr fxxz 129 -0.546883 2 N pz
25 -0.460267 1 Pr pz 91 0.351524 1 Pr fzzz
104 -0.352410 1 Pr gxxxz 89 0.338378 1 Pr fyyz
101 -0.329366 1 Pr fzzz 99 -0.292307 1 Pr fyyz
Vector 57 Occ=0.000000D+00 E= 7.732757D-01
MO Center= 1.6D-01, 3.8D-04, -6.9D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 9.496674 1 Pr py 98 -6.233305 1 Pr fyyy
100 -6.238569 1 Pr fyzz 93 -6.071223 1 Pr fxxy
24 3.426742 1 Pr py 83 -3.076174 1 Pr fxxy
88 -3.045347 1 Pr fyyy 90 -3.044511 1 Pr fyzz
21 2.455606 1 Pr py 18 -1.796962 1 Pr py
Vector 58 Occ=0.000000D+00 E= 7.744946D-01
MO Center= 1.7D-01, 2.0D-04, -1.8D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 9.471659 1 Pr pz 99 -6.220022 1 Pr fyyz
101 -6.225736 1 Pr fzzz 94 -6.055004 1 Pr fxxz
25 3.431399 1 Pr pz 84 -3.073021 1 Pr fxxz
89 -3.042697 1 Pr fyyz 91 -3.041939 1 Pr fzzz
22 2.451157 1 Pr pz 19 -1.796250 1 Pr pz
Vector 59 Occ=0.000000D+00 E= 8.414918D-01
MO Center= 1.2D+00, 2.3D-03, 1.7D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.642873 2 N s 127 -3.245263 2 N px
92 -2.832289 1 Pr fxxx 95 -2.831673 1 Pr fxyy
97 -2.833719 1 Pr fxzz 26 2.679422 1 Pr px
9 2.262059 1 Pr s 122 -1.435024 2 N s
102 -1.350630 1 Pr gxxxx 130 -1.292034 2 N s
Vector 60 Occ=0.000000D+00 E= 8.431466D-01
MO Center= 1.5D+00, -2.2D-03, -1.9D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.560458 1 Pr py 98 -2.250264 1 Pr fyyy
100 -2.252825 1 Pr fyzz 128 -1.909651 2 N py
93 -1.320890 1 Pr fxxy 83 -0.987924 1 Pr fxxy
24 0.930800 1 Pr py 88 -0.927028 1 Pr fyyy
90 -0.926136 1 Pr fyzz 132 0.868337 2 N py
Vector 61 Occ=0.000000D+00 E= 8.433922D-01
MO Center= 1.5D+00, 3.9D-05, -4.8D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 3.621412 1 Pr pz 99 -2.290639 1 Pr fyyz
101 -2.293093 1 Pr fzzz 129 -1.906603 2 N pz
94 -1.360003 1 Pr fxxz 84 -1.009098 1 Pr fxxz
25 0.957316 1 Pr pz 89 -0.948390 1 Pr fyyz
91 -0.947662 1 Pr fzzz 133 0.865528 2 N pz
Vector 62 Occ=0.000000D+00 E= 9.862869D-01
MO Center= 9.9D-02, -8.5D-05, 8.4D-05, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 21.485082 1 Pr px 95 -10.395976 1 Pr fxyy
97 -10.397181 1 Pr fxzz 130 -8.335238 2 N s
92 -7.217006 1 Pr fxxx 126 -7.097234 2 N s
56 5.355519 1 Pr dxx 82 -3.138872 1 Pr fxxx
85 -3.040033 1 Pr fxyy 87 -3.038925 1 Pr fxzz
Vector 63 Occ=0.000000D+00 E= 1.047458D+00
MO Center= -1.5D-01, -8.0D-05, 7.9D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 4.866367 1 Pr fxxx 26 -4.411791 1 Pr px
126 -2.921685 2 N s 23 -2.577865 1 Pr px
95 2.360823 1 Pr fxyy 97 2.364722 1 Pr fxzz
85 2.087694 1 Pr fxyy 87 2.087033 1 Pr fxzz
82 1.697325 1 Pr fxxx 105 1.204659 1 Pr gxxyy
Vector 64 Occ=0.000000D+00 E= 1.103964D+00
MO Center= 1.1D+00, -6.4D-05, 7.1D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.498683 1 Pr gxxyz 144 1.527451 2 N dyz
96 -1.501850 1 Pr fxyz 54 -0.379825 1 Pr dyz
60 -0.254661 1 Pr dyz 66 0.238373 1 Pr fxyz
113 -0.112388 1 Pr gyyyz 86 0.111326 1 Pr fxyz
105 -0.108969 1 Pr gxxyy 107 0.108555 1 Pr gxxzz
Vector 65 Occ=0.000000D+00 E= 1.104054D+00
MO Center= 1.1D+00, 1.4D-04, -6.7D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.247688 1 Pr gxxyy 107 -1.250219 1 Pr gxxzz
95 -0.764450 1 Pr fxyy 143 0.764288 2 N dyy
145 -0.763293 2 N dzz 97 0.738957 1 Pr fxzz
106 0.217455 1 Pr gxxyz 53 -0.189695 1 Pr dyy
55 0.190460 1 Pr dzz 144 0.132981 2 N dyz
Vector 66 Occ=0.000000D+00 E= 1.363638D+00
MO Center= 7.5D-01, 2.1D-05, -7.3D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -2.045991 1 Pr gxxxy 93 1.965261 1 Pr fxxy
141 1.557937 2 N dxy 51 1.459299 1 Pr dxy
128 -0.756833 2 N py 57 0.646926 1 Pr dxy
24 -0.568965 1 Pr py 27 -0.439367 1 Pr py
88 0.408939 1 Pr fyyy 90 0.406671 1 Pr fyzz
Vector 67 Occ=0.000000D+00 E= 1.363853D+00
MO Center= 7.5D-01, 3.3D-05, 1.0D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -2.050975 1 Pr gxxxz 94 1.963228 1 Pr fxxz
142 1.559053 2 N dxz 52 1.470427 1 Pr dxz
129 -0.757084 2 N pz 58 0.649021 1 Pr dxz
25 -0.566610 1 Pr pz 28 -0.436344 1 Pr pz
89 0.408184 1 Pr fyyz 91 0.406301 1 Pr fzzz
Vector 68 Occ=0.000000D+00 E= 1.459686D+00
MO Center= -1.6D-01, -1.1D-04, -5.8D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -2.483390 1 Pr gyyzz 115 -2.415973 1 Pr gyzzz
113 2.393814 1 Pr gyyyz 116 0.482806 1 Pr gzzzz
112 0.473984 1 Pr gyyyy 8 0.297339 1 Pr s
110 0.158918 1 Pr gxyzz 55 -0.156951 1 Pr dzz
50 -0.148337 1 Pr dxx 53 -0.142383 1 Pr dyy
Vector 69 Occ=0.000000D+00 E= 1.459687D+00
MO Center= -1.6D-01, -1.2D-04, -5.9D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.472896 1 Pr gyyzz 115 -1.730775 1 Pr gyzzz
113 1.709112 1 Pr gyyyz 116 -0.672261 1 Pr gzzzz
112 -0.664808 1 Pr gyyyy 8 -0.415805 1 Pr s
55 0.215311 1 Pr dzz 50 0.207884 1 Pr dxx
53 0.202557 1 Pr dyy 109 -0.168567 1 Pr gxyyz
Vector 70 Occ=0.000000D+00 E= 1.464878D+00
MO Center= -1.5D-01, 4.4D-04, 1.1D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.259690 1 Pr gxyyz 111 -2.072580 1 Pr gxzzz
110 -0.520808 1 Pr gxyzz 108 0.178489 1 Pr gxyyy
114 0.094491 1 Pr gyyzz 112 -0.052357 1 Pr gyyyy
99 0.045598 1 Pr fyyz 115 -0.042418 1 Pr gyzzz
53 0.041392 1 Pr dyy 26 -0.031585 1 Pr px
Vector 71 Occ=0.000000D+00 E= 1.465052D+00
MO Center= -1.5D-01, 1.4D-04, 5.2D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 6.233164 1 Pr gxyzz 108 -2.099148 1 Pr gxyyy
109 0.526928 1 Pr gxyyz 111 -0.172596 1 Pr gxzzz
115 0.129652 1 Pr gyzzz 54 -0.061428 1 Pr dyz
100 0.056650 1 Pr fyzz 114 0.043197 1 Pr gyyzz
Vector 72 Occ=0.000000D+00 E= 1.572878D+00
MO Center= -1.3D-01, -4.0D-04, 2.2D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.520246 1 Pr dyz 113 -7.005818 1 Pr gyyyz
115 -7.005389 1 Pr gyzzz 106 -3.423256 1 Pr gxxyz
48 -1.315069 1 Pr dyz 60 0.929223 1 Pr dyz
36 -0.582781 1 Pr dyz 144 -0.387756 2 N dyz
51 0.369158 1 Pr dxy 108 -0.358828 1 Pr gxyyy
Vector 73 Occ=0.000000D+00 E= 1.573170D+00
MO Center= -1.3D-01, 4.9D-04, -2.7D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.340933 1 Pr dyy 55 -4.168976 1 Pr dzz
112 -3.571970 1 Pr gyyyy 116 3.423259 1 Pr gzzzz
107 1.861396 1 Pr gxxzz 105 -1.565884 1 Pr gxxyy
47 -0.664268 1 Pr dyy 49 0.649353 1 Pr dzz
54 0.651261 1 Pr dyz 113 -0.535605 1 Pr gyyyz
Vector 74 Occ=0.000000D+00 E= 1.595300D+00
MO Center= -1.3D-01, 1.4D-04, 1.4D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.178114 1 Pr dxz 109 -7.520930 1 Pr gxyyz
111 -7.538605 1 Pr gxzzz 104 -4.517239 1 Pr gxxxz
58 1.448087 1 Pr dxz 46 -1.238217 1 Pr dxz
34 -0.570381 1 Pr dxz 94 0.535504 1 Pr fxxz
51 -0.457036 1 Pr dxy 142 0.452687 2 N dxz
Vector 75 Occ=0.000000D+00 E= 1.596439D+00
MO Center= -1.3D-01, -6.1D-04, -1.2D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.191546 1 Pr dxy 108 -7.535880 1 Pr gxyyy
110 -7.557956 1 Pr gxyzz 103 -4.523718 1 Pr gxxxy
57 1.448753 1 Pr dxy 45 -1.240639 1 Pr dxy
33 -0.571162 1 Pr dxy 93 0.555723 1 Pr fxxy
52 0.456382 1 Pr dxz 141 0.456394 2 N dxy
Vector 76 Occ=0.000000D+00 E= 1.604084D+00
MO Center= 1.2D-01, 4.7D-04, 1.8D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.338687 1 Pr dxx 114 3.315290 1 Pr gyyzz
107 -3.110539 1 Pr gxxzz 105 -2.950309 1 Pr gxxyy
55 -1.959175 1 Pr dzz 116 1.779608 1 Pr gzzzz
53 -1.712745 1 Pr dyy 92 1.536705 1 Pr fxxx
112 1.537346 1 Pr gyyyy 130 -1.544166 2 N s
Vector 77 Occ=0.000000D+00 E= 1.620842D+00
MO Center= 2.5D-01, 2.9D-05, 9.2D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 9.202699 1 Pr gxxyz 54 -4.432504 1 Pr dyz
113 2.450608 1 Pr gyyyz 115 2.414993 1 Pr gyzzz
144 -0.985313 2 N dyz 96 0.726404 1 Pr fxyz
48 0.691310 1 Pr dyz 107 0.417383 1 Pr gxxzz
105 -0.404072 1 Pr gxxyy 60 -0.324059 1 Pr dyz
Vector 78 Occ=0.000000D+00 E= 1.621043D+00
MO Center= 2.5D-01, 1.9D-04, -6.7D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.706622 1 Pr gxxyy 107 -4.494102 1 Pr gxxzz
55 2.279251 1 Pr dzz 53 -2.158347 1 Pr dyy
116 -1.271635 1 Pr gzzzz 112 1.165817 1 Pr gyyyy
106 0.820652 1 Pr gxxyz 143 -0.495612 2 N dyy
145 0.488613 2 N dzz 54 -0.395890 1 Pr dyz
Vector 79 Occ=0.000000D+00 E= 1.797593D+00
MO Center= 8.1D-01, -5.5D-05, 1.9D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.107332 2 N s 127 -4.882712 2 N px
9 4.534886 1 Pr s 92 -3.726842 1 Pr fxxx
102 -3.270380 1 Pr gxxxx 56 -3.100483 1 Pr dxx
105 -2.859369 1 Pr gxxyy 107 -2.848594 1 Pr gxxzz
122 -2.131567 2 N s 55 -1.891221 1 Pr dzz
Vector 80 Occ=0.000000D+00 E= 1.950998D+00
MO Center= -1.7D-01, 1.5D-05, -1.5D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.382290 1 Pr py 27 9.071004 1 Pr py
93 -8.059768 1 Pr fxxy 83 -7.968398 1 Pr fxxy
88 -7.996899 1 Pr fyyy 90 -7.991361 1 Pr fyzz
98 -7.923092 1 Pr fyyy 100 -7.925808 1 Pr fyzz
18 -4.919138 1 Pr py 21 3.645546 1 Pr py
Vector 81 Occ=0.000000D+00 E= 1.953294D+00
MO Center= -1.7D-01, 6.2D-05, -2.2D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 14.392799 1 Pr pz 28 9.066609 1 Pr pz
94 -8.059894 1 Pr fxxz 84 -7.984766 1 Pr fxxz
89 -8.005815 1 Pr fyyz 91 -7.999688 1 Pr fzzz
99 -7.920620 1 Pr fyyz 101 -7.923615 1 Pr fzzz
19 -4.921848 1 Pr pz 22 3.651381 1 Pr pz
Vector 82 Occ=0.000000D+00 E= 2.077937D+00
MO Center= 7.9D-01, -1.0D-03, -8.2D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 8.062117 1 Pr gxxxy 51 -5.219003 1 Pr dxy
93 2.685341 1 Pr fxxy 141 2.500782 2 N dxy
108 2.349272 1 Pr gxyyy 110 2.347898 1 Pr gxyzz
128 -1.458620 2 N py 104 0.966263 1 Pr gxxxz
45 0.946787 1 Pr dxy 24 0.692934 1 Pr py
Vector 83 Occ=0.000000D+00 E= 2.078343D+00
MO Center= 7.9D-01, 1.7D-04, 7.3D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 8.059126 1 Pr gxxxz 52 -5.211757 1 Pr dxz
94 2.674005 1 Pr fxxz 142 2.501447 2 N dxz
109 2.344427 1 Pr gxyyz 111 2.341269 1 Pr gxzzz
129 -1.459963 2 N pz 103 -0.966662 1 Pr gxxxy
46 0.944767 1 Pr dxz 25 0.725656 1 Pr pz
Vector 84 Occ=0.000000D+00 E= 2.095549D+00
MO Center= 9.5D-01, 7.5D-04, -3.0D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.382956 2 N s 92 5.027558 1 Pr fxxx
26 -4.701267 1 Pr px 23 -4.145140 1 Pr px
102 3.405837 1 Pr gxxxx 143 -2.744250 2 N dyy
145 -2.743657 2 N dzz 50 -2.679752 1 Pr dxx
122 -2.675495 2 N s 85 2.655379 1 Pr fxyy
Vector 85 Occ=0.000000D+00 E= 2.141502D+00
MO Center= 4.0D-01, -1.0D-04, 1.7D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 17.358079 1 Pr px 23 13.992799 1 Pr px
95 -11.628124 1 Pr fxyy 97 -11.620509 1 Pr fxzz
92 -9.280647 1 Pr fxxx 82 -8.521738 1 Pr fxxx
85 -7.637445 1 Pr fxyy 87 -7.650831 1 Pr fxzz
130 -6.047884 2 N s 17 -4.905369 1 Pr px
Vector 86 Occ=0.000000D+00 E= 2.237266D+00
MO Center= 5.8D-01, -4.7D-05, -2.0D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.018187 2 N s 26 -5.546280 1 Pr px
23 -5.099460 1 Pr px 102 -4.315984 1 Pr gxxxx
95 3.814928 1 Pr fxyy 97 3.828459 1 Pr fxzz
9 3.149849 1 Pr s 114 3.088086 1 Pr gyyzz
82 2.779894 1 Pr fxxx 50 2.705248 1 Pr dxx
Vector 87 Occ=0.000000D+00 E= 2.253441D+00
MO Center= -1.6D-01, 8.8D-04, 4.3D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.008493 1 Pr fyyz 99 -1.505574 1 Pr fyyz
69 -1.025126 1 Pr fyyz 91 -0.993030 1 Pr fzzz
79 -0.891048 1 Pr fyyz 87 -0.669729 1 Pr fxzz
85 0.547849 1 Pr fxyy 101 0.440806 1 Pr fzzz
95 -0.433735 1 Pr fxyy 71 0.329450 1 Pr fzzz
Vector 88 Occ=0.000000D+00 E= 2.254081D+00
MO Center= -1.6D-01, -8.8D-04, -5.1D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 2.927441 1 Pr fyzz 86 -1.581079 1 Pr fxyz
100 -1.380439 1 Pr fyzz 88 -0.990427 1 Pr fyyy
70 -0.984704 1 Pr fyzz 80 -0.851004 1 Pr fyzz
96 0.825673 1 Pr fxyz 66 0.526477 1 Pr fxyz
98 0.524870 1 Pr fyyy 76 0.452444 1 Pr fxyz
Vector 89 Occ=0.000000D+00 E= 2.271754D+00
MO Center= -1.7D-01, -2.6D-04, 8.6D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.843798 1 Pr fxyz 96 -2.514103 1 Pr fxyz
66 -1.620640 1 Pr fxyz 76 -1.406073 1 Pr fxyz
90 0.906394 1 Pr fyzz 106 -0.477808 1 Pr gxxyz
100 -0.405093 1 Pr fyzz 88 -0.377325 1 Pr fyyy
70 -0.307521 1 Pr fyzz 80 -0.268622 1 Pr fyzz
Vector 90 Occ=0.000000D+00 E= 2.272724D+00
MO Center= -1.7D-01, 9.6D-04, -7.2D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.507978 1 Pr fxyy 87 -2.438527 1 Pr fxzz
97 1.327788 1 Pr fxzz 95 -1.238843 1 Pr fxyy
65 -0.828414 1 Pr fxyy 67 0.826973 1 Pr fxzz
89 -0.801965 1 Pr fyyz 77 0.721983 1 Pr fxzz
75 -0.714968 1 Pr fxyy 99 0.411368 1 Pr fyyz
Vector 91 Occ=0.000000D+00 E= 2.318629D+00
MO Center= -2.2D-01, -7.0D-04, -2.5D-03, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.439766 1 Pr fxxy 93 -2.295459 1 Pr fxxy
103 -1.422966 1 Pr gxxxy 63 -1.051158 1 Pr fxxy
90 -0.904777 1 Pr fyzz 73 -0.896870 1 Pr fxxy
100 0.871853 1 Pr fyzz 98 0.747723 1 Pr fyyy
88 -0.645297 1 Pr fyyy 51 0.620099 1 Pr dxy
Vector 92 Occ=0.000000D+00 E= 2.319569D+00
MO Center= -2.2D-01, 3.0D-04, 2.0D-03, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.415677 1 Pr fxxz 94 -2.313245 1 Pr fxxz
104 -1.411110 1 Pr gxxxz 64 -1.052443 1 Pr fxxz
74 -0.901970 1 Pr fxxz 91 -0.792378 1 Pr fzzz
101 0.782408 1 Pr fzzz 99 0.678631 1 Pr fyyz
52 0.615125 1 Pr dxz 89 -0.575414 1 Pr fyyz
Vector 93 Occ=0.000000D+00 E= 2.514697D+00
MO Center= 4.7D-01, 1.8D-05, 1.4D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.630693 1 Pr px 85 -2.974259 1 Pr fxyy
87 -2.987141 1 Pr fxzz 140 -1.649831 2 N dxx
127 1.534483 2 N px 92 -0.758993 1 Pr fxxx
126 0.679294 2 N s 50 0.606370 1 Pr dxx
97 0.599130 1 Pr fxzz 95 0.592754 1 Pr fxyy
Vector 94 Occ=0.000000D+00 E= 2.871818D+00
MO Center= -1.3D-01, -1.6D-05, 2.5D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.812283 1 Pr s 102 -5.703331 1 Pr gxxxx
126 5.491191 2 N s 105 -5.440040 1 Pr gxxyy
107 -5.413799 1 Pr gxxzz 26 -4.875615 1 Pr px
114 -3.846029 1 Pr gyyzz 50 3.423428 1 Pr dxx
44 -3.349475 1 Pr dxx 47 -2.868623 1 Pr dyy
Vector 95 Occ=0.000000D+00 E= 3.915372D+00
MO Center= 1.6D+00, 1.4D-05, 1.1D-05, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 -1.616028 2 N py 103 1.522624 1 Pr gxxxy
120 1.289157 2 N py 51 -0.977446 1 Pr dxy
128 0.748773 2 N py 21 0.577510 1 Pr py
24 0.530326 1 Pr py 88 -0.442541 1 Pr fyyy
90 -0.443408 1 Pr fyzz 93 0.413261 1 Pr fxxy
Vector 96 Occ=0.000000D+00 E= 3.915458D+00
MO Center= 1.6D+00, -2.5D-06, 3.4D-06, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -1.616031 2 N pz 104 1.522817 1 Pr gxxxz
121 1.289144 2 N pz 52 -0.977471 1 Pr dxz
129 0.748734 2 N pz 22 0.577216 1 Pr pz
25 0.530537 1 Pr pz 89 -0.442350 1 Pr fyyz
91 -0.443059 1 Pr fzzz 94 0.413251 1 Pr fxxz
Vector 97 Occ=0.000000D+00 E= 4.171045D+00
MO Center= -1.6D-01, -3.5D-04, -1.5D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 20.437904 1 Pr py 21 18.186057 1 Pr py
83 -16.371352 1 Pr fxxy 88 -16.354461 1 Pr fyyy
90 -16.350896 1 Pr fyzz 18 -10.726924 1 Pr py
98 -6.828673 1 Pr fyyy 100 -6.829827 1 Pr fyzz
27 6.695185 1 Pr py 93 -6.701762 1 Pr fxxy
Vector 98 Occ=0.000000D+00 E= 4.174615D+00
MO Center= -1.6D-01, 2.5D-04, 1.5D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 20.435288 1 Pr pz 22 18.207905 1 Pr pz
84 -16.382375 1 Pr fxxz 89 -16.360244 1 Pr fyyz
91 -16.356191 1 Pr fzzz 19 -10.738602 1 Pr pz
99 -6.825745 1 Pr fyyz 101 -6.827073 1 Pr fzzz
28 6.692354 1 Pr pz 94 -6.697384 1 Pr fxxz
Vector 99 Occ=0.000000D+00 E= 4.257043D+00
MO Center= 2.5D-01, 1.3D-04, -2.1D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 21.880032 1 Pr px 20 17.758254 1 Pr px
82 -17.244237 1 Pr fxxx 85 -17.190753 1 Pr fxyy
87 -17.192771 1 Pr fxzz 26 12.614390 1 Pr px
17 -11.203324 1 Pr px 95 -10.004907 1 Pr fxyy
97 -10.004059 1 Pr fxzz 92 -8.020502 1 Pr fxxx
Vector 100 Occ=0.000000D+00 E= 4.411079D+00
MO Center= -1.6D-01, -2.0D-04, 2.5D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 20.753148 1 Pr dyz 106 -12.718866 1 Pr gxxyz
113 -12.676265 1 Pr gyyyz 115 -12.676025 1 Pr gyzzz
48 -8.409606 1 Pr dyz 42 1.794783 1 Pr dyz
51 0.795880 1 Pr dxy 36 0.705652 1 Pr dyz
55 0.528842 1 Pr dzz 103 -0.504606 1 Pr gxxxy
Vector 101 Occ=0.000000D+00 E= 4.411320D+00
MO Center= -1.6D-01, 4.4D-04, -2.0D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 10.677045 1 Pr dyy 55 -10.023306 1 Pr dzz
107 6.560510 1 Pr gxxzz 112 -6.515871 1 Pr gyyyy
105 -6.125923 1 Pr gxxyy 116 6.127951 1 Pr gzzzz
47 -4.304763 1 Pr dyy 49 4.083674 1 Pr dzz
52 1.117561 1 Pr dxz 54 0.978327 1 Pr dyz
Vector 102 Occ=0.000000D+00 E= 4.458160D+00
MO Center= -1.2D-01, 2.4D-04, -1.4D-03, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 21.320535 1 Pr dxz 104 -13.487781 1 Pr gxxxz
109 -13.012788 1 Pr gxyyz 111 -13.012792 1 Pr gxzzz
46 -8.521375 1 Pr dxz 40 1.800746 1 Pr dxz
51 -0.843342 1 Pr dxy 34 0.695045 1 Pr dxz
53 -0.603033 1 Pr dyy 58 0.545452 1 Pr dxz
Vector 103 Occ=0.000000D+00 E= 4.460125D+00
MO Center= -1.2D-01, -4.0D-03, -9.5D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.331524 1 Pr dxy 103 -13.493074 1 Pr gxxxy
108 -13.019224 1 Pr gxyyy 110 -13.019347 1 Pr gxyzz
45 -8.527315 1 Pr dxy 39 1.802837 1 Pr dxy
52 0.840852 1 Pr dxz 54 -0.767941 1 Pr dyz
33 0.695302 1 Pr dxy 57 0.546021 1 Pr dxy
Vector 104 Occ=0.000000D+00 E= 4.478058D+00
MO Center= -2.5D-01, 3.6D-03, 2.1D-03, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 11.694067 1 Pr dxx 23 9.617196 1 Pr px
102 -7.967379 1 Pr gxxxx 85 -7.506845 1 Pr fxyy
87 -7.508718 1 Pr fxzz 82 -7.295670 1 Pr fxxx
20 7.079419 1 Pr px 114 6.748040 1 Pr gyyzz
55 -6.314902 1 Pr dzz 26 5.493145 1 Pr px
Vector 105 Occ=0.000000D+00 E= 4.806280D+00
MO Center= 1.3D+00, -1.1D-05, -1.6D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.187673 1 Pr px 123 2.542473 2 N px
102 2.469743 1 Pr gxxxx 140 -1.960700 2 N dxx
126 -1.767547 2 N s 26 1.669420 1 Pr px
127 1.563550 2 N px 95 -1.525632 1 Pr fxyy
97 -1.525239 1 Pr fxzz 92 1.460711 1 Pr fxxx
Vector 106 Occ=0.000000D+00 E= 4.849238D+00
MO Center= 1.7D+00, 2.2D-06, 9.5D-06, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.956934 2 N dyz 144 -1.020993 2 N dyz
106 0.581481 1 Pr gxxyz 96 0.477830 1 Pr fxyz
86 -0.128658 1 Pr fxyz 137 -0.096809 2 N dyy
139 0.096821 2 N dzz 60 0.093946 1 Pr dyz
113 -0.086243 1 Pr gyyyz 115 -0.086288 1 Pr gyzzz
Vector 107 Occ=0.000000D+00 E= 4.849243D+00
MO Center= 1.7D+00, 5.0D-06, -3.2D-06, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.978485 2 N dyy 139 -0.978449 2 N dzz
143 -0.510492 2 N dyy 145 0.510507 2 N dzz
105 0.290306 1 Pr gxxyy 107 -0.291164 1 Pr gxxzz
95 0.239119 1 Pr fxyy 97 -0.238768 1 Pr fxzz
138 0.193631 2 N dyz 144 -0.101024 2 N dyz
Vector 108 Occ=0.000000D+00 E= 5.068067D+00
MO Center= 1.7D+00, 3.9D-06, 4.5D-06, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.168183 1 Pr dxz 104 -2.095985 1 Pr gxxxz
136 1.645215 2 N dxz 51 1.559197 1 Pr dxy
103 -1.505115 1 Pr gxxxy 94 -1.356005 1 Pr fxxz
109 -1.358456 1 Pr gxyyz 111 -1.358534 1 Pr gxzzz
142 -1.352190 2 N dxz 25 1.182094 1 Pr pz
Vector 109 Occ=0.000000D+00 E= 5.068076D+00
MO Center= 1.7D+00, 2.8D-06, -6.7D-06, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.176105 1 Pr dxy 103 -2.100932 1 Pr gxxxy
135 1.645139 2 N dxy 52 -1.552218 1 Pr dxz
104 1.500753 1 Pr gxxxz 108 -1.363271 1 Pr gxyyy
110 -1.363364 1 Pr gxyzz 93 -1.356354 1 Pr fxxy
141 -1.352212 2 N dxy 24 1.182615 1 Pr py
Vector 110 Occ=0.000000D+00 E= 5.358706D+00
MO Center= 1.4D+00, -9.7D-06, 6.6D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.993381 2 N s 50 3.654106 1 Pr dxx
102 -3.138535 1 Pr gxxxx 114 2.687924 1 Pr gyyzz
55 -2.442064 1 Pr dzz 53 -2.409604 1 Pr dyy
20 2.224760 1 Pr px 105 -2.174946 1 Pr gxxyy
107 -2.155359 1 Pr gxxzz 127 -1.900139 2 N px
Vector 111 Occ=0.000000D+00 E= 6.916453D+00
MO Center= -1.6D-01, 9.9D-05, -1.3D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.758766 1 Pr fxyz 80 -2.792028 1 Pr fyzz
86 -2.413889 1 Pr fxyz 66 -2.350454 1 Pr fxyz
90 1.847167 1 Pr fyzz 70 1.757604 1 Pr fyzz
78 1.015209 1 Pr fyyy 96 0.783917 1 Pr fxyz
68 -0.628660 1 Pr fyyy 88 -0.581318 1 Pr fyyy
Vector 112 Occ=0.000000D+00 E= 6.916812D+00
MO Center= -1.6D-01, -9.8D-05, 1.2D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 3.236825 1 Pr fyyz 69 -2.020560 1 Pr fyyz
89 -1.993379 1 Pr fyyz 75 1.534974 1 Pr fxyy
77 -1.502270 1 Pr fxzz 81 -0.978689 1 Pr fzzz
85 -0.980640 1 Pr fxyy 87 0.969860 1 Pr fxzz
65 -0.958200 1 Pr fxyy 67 0.941053 1 Pr fxzz
Vector 113 Occ=0.000000D+00 E= 6.932023D+00
MO Center= -1.6D-01, 1.6D-04, 1.8D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.190625 1 Pr fxyz 86 -2.688499 1 Pr fxyz
66 -2.622694 1 Pr fxyz 80 1.513900 1 Pr fyzz
73 1.483739 1 Pr fxxy 78 -0.995964 1 Pr fyyy
83 -0.982354 1 Pr fxxy 70 -0.951857 1 Pr fyzz
90 -0.954137 1 Pr fyzz 63 -0.916843 1 Pr fxxy
Vector 114 Occ=0.000000D+00 E= 6.933191D+00
MO Center= -1.6D-01, -1.4D-05, -1.6D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.359262 1 Pr fxyy 77 -2.363743 1 Pr fxzz
79 -1.852275 1 Pr fyyz 85 -1.548506 1 Pr fxyy
65 -1.480067 1 Pr fxyy 67 1.476037 1 Pr fxzz
87 1.481309 1 Pr fxzz 76 -1.318632 1 Pr fxyz
89 1.239739 1 Pr fyyz 74 1.192529 1 Pr fxxz
Vector 115 Occ=0.000000D+00 E= 6.954032D+00
MO Center= -1.6D-01, -1.6D-04, -8.3D-04, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.524399 1 Pr fxxy 83 -2.310900 1 Pr fxxy
63 -2.179343 1 Pr fxxy 80 -1.913022 1 Pr fyzz
76 -1.674669 1 Pr fxyz 90 1.261396 1 Pr fyzz
70 1.198029 1 Pr fyzz 86 1.072917 1 Pr fxyz
66 1.049619 1 Pr fxyz 93 0.858600 1 Pr fxxy
Vector 116 Occ=0.000000D+00 E= 6.955252D+00
MO Center= -1.6D-01, 7.2D-05, 6.8D-04, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.655554 1 Pr fxxz 84 -2.283173 1 Pr fxxz
64 -2.248277 1 Pr fxxz 81 -1.140397 1 Pr fzzz
94 0.912105 1 Pr fxxz 91 0.884116 1 Pr fzzz
77 0.742897 1 Pr fxzz 71 0.725430 1 Pr fzzz
75 -0.726319 1 Pr fxyy 87 -0.472711 1 Pr fxzz
Vector 117 Occ=0.000000D+00 E= 7.260767D+00
MO Center= -3.2D-02, 7.0D-06, 9.5D-05, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 3.636946 1 Pr fxyy 87 3.651389 1 Pr fxzz
23 -3.301659 1 Pr px 77 -2.171776 1 Pr fxzz
75 -2.148978 1 Pr fxyy 72 1.863452 1 Pr fxxx
20 -1.774837 1 Pr px 67 1.414346 1 Pr fxzz
65 1.399872 1 Pr fxyy 17 1.386600 1 Pr px
Vector 118 Occ=0.000000D+00 E= 7.930278D+00
MO Center= -2.2D-01, -1.4D-04, 7.6D-06, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.513794 1 Pr s 105 -5.214989 1 Pr gxxyy
107 -5.193746 1 Pr gxxzz 44 -4.766370 1 Pr dxx
47 -4.362442 1 Pr dyy 49 -4.342509 1 Pr dzz
114 -4.120635 1 Pr gyyzz 20 3.617660 1 Pr px
102 -3.563254 1 Pr gxxxx 50 3.038493 1 Pr dxx
Vector 119 Occ=0.000000D+00 E= 8.431196D+00
MO Center= -1.6D-01, 1.3D-04, -6.3D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 40.440270 1 Pr py 18 -23.022823 1 Pr py
83 -20.877270 1 Pr fxxy 88 -20.862798 1 Pr fyyy
90 -20.857191 1 Pr fyzz 24 18.380078 1 Pr py
73 -5.167591 1 Pr fxxy 78 -5.179532 1 Pr fyyy
80 -5.188147 1 Pr fyzz 98 -4.970798 1 Pr fyyy
Vector 120 Occ=0.000000D+00 E= 8.437280D+00
MO Center= -1.6D-01, 3.5D-05, -1.9D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 40.432385 1 Pr pz 19 -23.008814 1 Pr pz
84 -20.880864 1 Pr fxxz 89 -20.857148 1 Pr fyyz
91 -20.850630 1 Pr fzzz 25 18.371720 1 Pr pz
81 -5.191917 1 Pr fzzz 74 -5.156605 1 Pr fxxz
79 -5.181961 1 Pr fyyz 99 -4.968396 1 Pr fyyz
Vector 121 Occ=0.000000D+00 E= 8.580711D+00
MO Center= -6.9D-02, -4.7D-05, 2.3D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 42.048048 1 Pr px 17 -24.590577 1 Pr px
82 -22.790138 1 Pr fxxx 85 -22.686120 1 Pr fxyy
87 -22.688413 1 Pr fxzz 23 20.658273 1 Pr px
26 8.963352 1 Pr px 95 -7.316052 1 Pr fxyy
97 -7.315285 1 Pr fxzz 92 -6.755595 1 Pr fxxx
Vector 122 Occ=0.000000D+00 E= 1.114488D+01
MO Center= -1.6D-01, -2.2D-04, 1.4D-04, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 15.568153 1 Pr dyz 48 -9.229720 1 Pr dyz
106 -9.093940 1 Pr gxxyz 113 -9.080312 1 Pr gyyyz
115 -9.080361 1 Pr gyzzz 42 7.009206 1 Pr dyz
53 -3.617240 1 Pr dyy 55 3.433443 1 Pr dzz
36 -3.111318 1 Pr dyz 47 2.137363 1 Pr dyy
Vector 123 Occ=0.000000D+00 E= 1.114492D+01
MO Center= -1.6D-01, 2.1D-04, -2.7D-04, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 8.044149 1 Pr dyy 55 -7.393199 1 Pr dzz
54 7.115700 1 Pr dyz 47 -4.743048 1 Pr dyy
107 4.744998 1 Pr gxxzz 112 -4.683798 1 Pr gyyyy
49 4.409167 1 Pr dzz 116 4.320234 1 Pr gzzzz
105 -4.272538 1 Pr gxxyy 48 -4.218610 1 Pr dyz
Vector 124 Occ=0.000000D+00 E= 1.117137D+01
MO Center= -1.6D-01, 2.1D-05, 2.9D-04, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 17.515716 1 Pr dxz 104 -10.458865 1 Pr gxxxz
46 -10.253645 1 Pr dxz 109 -10.229515 1 Pr gxyyz
111 -10.229509 1 Pr gxzzz 40 7.698669 1 Pr dxz
34 -3.400613 1 Pr dxz 53 -1.395148 1 Pr dyy
55 1.258401 1 Pr dzz 47 0.821533 1 Pr dyy
Vector 125 Occ=0.000000D+00 E= 1.117449D+01
MO Center= -1.6D-01, 3.7D-05, -1.3D-04, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.630302 1 Pr dxy 103 -10.527250 1 Pr gxxxy
45 -10.321161 1 Pr dxy 108 -10.296365 1 Pr gxyyy
110 -10.296344 1 Pr gxyzz 39 7.749953 1 Pr dxy
33 -3.423419 1 Pr dxy 54 -1.794903 1 Pr dyz
48 1.064535 1 Pr dyz 106 1.048466 1 Pr gxxyz
Vector 126 Occ=0.000000D+00 E= 1.126977D+01
MO Center= -1.5D-01, -2.6D-05, -1.8D-05, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 11.115891 1 Pr dxx 102 -7.033096 1 Pr gxxxx
44 -6.554543 1 Pr dxx 114 6.050569 1 Pr gyyzz
55 -5.910913 1 Pr dzz 53 -4.825434 1 Pr dyy
38 4.599626 1 Pr dxx 105 -4.065220 1 Pr gxxyy
107 -3.431285 1 Pr gxxzz 116 3.342005 1 Pr gzzzz
Vector 127 Occ=0.000000D+00 E= 1.272953D+01
MO Center= 1.7D+00, -2.0D-08, 1.4D-07, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.228598 2 N s 126 5.401522 2 N s
134 -3.194811 2 N dxx 137 -3.209814 2 N dyy
139 -3.209815 2 N dzz 143 -2.333729 2 N dyy
145 -2.333732 2 N dzz 140 -2.231812 2 N dxx
118 -1.853872 2 N s 130 -1.152369 2 N s
Vector 128 Occ=0.000000D+00 E= 1.837270D+01
MO Center= -1.6D-01, 2.9D-06, 2.5D-06, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 23.725977 1 Pr py 73 -17.803336 1 Pr fxxy
78 -17.805383 1 Pr fyyy 80 -17.804917 1 Pr fyzz
21 15.812060 1 Pr py 83 -10.869620 1 Pr fxxy
88 -10.864626 1 Pr fyyy 90 -10.864948 1 Pr fyzz
24 10.006171 1 Pr py 15 9.805591 1 Pr py
Vector 129 Occ=0.000000D+00 E= 1.838257D+01
MO Center= -1.6D-01, -5.5D-08, -5.0D-06, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 23.731828 1 Pr pz 74 -17.802271 1 Pr fxxz
79 -17.803707 1 Pr fyyz 81 -17.803244 1 Pr fzzz
22 15.800828 1 Pr pz 84 -10.863578 1 Pr fxxz
89 -10.859044 1 Pr fyyz 91 -10.859367 1 Pr fzzz
25 10.001512 1 Pr pz 16 9.805483 1 Pr pz
Vector 130 Occ=0.000000D+00 E= 1.846615D+01
MO Center= -1.6D-01, -3.4D-07, 3.3D-06, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 22.834578 1 Pr px 72 -18.139415 1 Pr fxxx
75 -18.138470 1 Pr fxyy 77 -18.138562 1 Pr fxzz
20 17.434002 1 Pr px 82 -12.267586 1 Pr fxxx
85 -12.260427 1 Pr fxyy 87 -12.260354 1 Pr fxzz
23 11.526998 1 Pr px 14 9.912647 1 Pr px
Vector 131 Occ=0.000000D+00 E= 2.460236D+01
MO Center= -1.5D-01, -3.2D-08, 2.6D-08, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 31.746860 1 Pr s 4 -21.523662 1 Pr s
32 -12.181348 1 Pr dxx 35 -12.140396 1 Pr dyy
37 -12.139845 1 Pr dzz 3 10.652193 1 Pr s
8 6.022363 1 Pr s 7 4.264071 1 Pr s
2 -4.168412 1 Pr s 44 -4.111527 1 Pr dxx
Vector 132 Occ=0.000000D+00 E= 4.945921D+01
MO Center= 1.7D+00, 1.7D-08, 3.3D-08, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.902509 2 N s 122 5.411964 2 N s
118 -4.331576 2 N s 117 2.612703 2 N s
137 -2.473332 2 N dyy 139 -2.473332 2 N dzz
134 -2.448953 2 N dxx 143 -2.357452 2 N dyy
145 -2.357452 2 N dzz 140 -2.313359 2 N dxx
Vector 133 Occ=0.000000D+00 E= 6.244743D+01
MO Center= -1.6D-01, 4.9D-06, 2.8D-07, r^2= 9.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 22.850741 1 Pr py 73 -10.457793 1 Pr fxxy
78 -10.458533 1 Pr fyyy 80 -10.458575 1 Pr fyzz
15 8.519559 1 Pr py 24 3.228156 1 Pr py
12 3.086250 1 Pr py 83 -2.649043 1 Pr fxxy
88 -2.647128 1 Pr fyyy 90 -2.647108 1 Pr fyzz
Vector 134 Occ=0.000000D+00 E= 6.245862D+01
MO Center= -1.6D-01, -3.8D-07, 8.5D-06, r^2= 9.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 22.846069 1 Pr pz 74 -10.455258 1 Pr fxxz
79 -10.456072 1 Pr fyyz 81 -10.456084 1 Pr fzzz
16 8.517975 1 Pr pz 25 3.227116 1 Pr pz
13 3.085643 1 Pr pz 84 -2.648104 1 Pr fxxz
89 -2.646152 1 Pr fyyz 91 -2.646147 1 Pr fzzz
Vector 135 Occ=0.000000D+00 E= 6.248716D+01
MO Center= -1.6D-01, -3.5D-06, -7.5D-06, r^2= 9.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 22.635873 1 Pr px 72 -10.602333 1 Pr fxxx
75 -10.602147 1 Pr fxyy 77 -10.602115 1 Pr fxzz
14 8.583541 1 Pr px 23 3.758907 1 Pr px
82 -3.130849 1 Pr fxxx 85 -3.127130 1 Pr fxyy
87 -3.127147 1 Pr fxzz 11 3.096724 1 Pr px
Vector 136 Occ=0.000000D+00 E= 8.662866D+01
MO Center= -1.6D-01, -8.1D-07, -1.3D-06, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 35.144570 1 Pr s 4 -28.919268 1 Pr s
3 20.935411 1 Pr s 32 -11.454555 1 Pr dxx
35 -11.439471 1 Pr dyy 37 -11.439445 1 Pr dzz
2 -9.495616 1 Pr s 8 4.271681 1 Pr s
7 4.196070 1 Pr s 44 -2.635133 1 Pr dxx
Vector 137 Occ=0.000000D+00 E= 1.004191D+02
MO Center= -1.6D-01, 3.2D-08, 4.5D-07, r^2= 4.8D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 8.368562 1 Pr s 5 7.687739 1 Pr s
4 -7.078736 1 Pr s 2 -5.038857 1 Pr s
32 -2.253445 1 Pr dxx 35 -2.251131 1 Pr dyy
37 -2.251124 1 Pr dzz 1 1.179134 1 Pr s
6 -1.115740 1 Pr s 8 0.846151 1 Pr s
Vector 138 Occ=0.000000D+00 E= 1.574115D+02
MO Center= -1.6D-01, 2.1D-07, 3.4D-07, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 36.508476 1 Pr px 14 -26.722430 1 Pr px
62 -24.282573 1 Pr fxxx 65 -24.282461 1 Pr fxyy
67 -24.282509 1 Pr fxzz 72 -15.483162 1 Pr fxxx
75 -15.483348 1 Pr fxyy 77 -15.483311 1 Pr fxzz
20 -9.608905 1 Pr px 19 7.285137 1 Pr pz
Vector 139 Occ=0.000000D+00 E= 1.574230D+02
MO Center= -1.6D-01, -2.1D-07, 2.9D-08, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 36.948537 1 Pr py 15 -27.043604 1 Pr py
63 -24.571863 1 Pr fxxy 68 -24.571932 1 Pr fyyy
70 -24.571911 1 Pr fyzz 73 -15.661716 1 Pr fxxy
78 -15.661694 1 Pr fyyy 80 -15.661710 1 Pr fyzz
21 -9.741100 1 Pr py 19 -5.422382 1 Pr pz
Vector 140 Occ=0.000000D+00 E= 1.574351D+02
MO Center= -1.6D-01, -2.4D-08, -1.9D-07, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 36.393702 1 Pr pz 16 -26.637206 1 Pr pz
64 -24.202744 1 Pr fxxz 69 -24.202743 1 Pr fyyz
71 -24.202739 1 Pr fzzz 74 -15.426535 1 Pr fxxz
79 -15.426567 1 Pr fyyz 81 -15.426570 1 Pr fzzz
22 -9.594675 1 Pr pz 17 -7.832767 1 Pr px
Vector 141 Occ=0.000000D+00 E= 2.467810D+02
MO Center= -1.6D-01, -3.3D-08, -4.2D-07, r^2= 3.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 21.421781 1 Pr s 5 21.363547 1 Pr s
4 -19.247726 1 Pr s 2 -11.835602 1 Pr s
32 -6.464706 1 Pr dxx 35 -6.456902 1 Pr dyy
37 -6.456890 1 Pr dzz 6 -2.708170 1 Pr s
8 2.555649 1 Pr s 7 2.379995 1 Pr s
Vector 142 Occ=0.000000D+00 E= 4.775638D+02
MO Center= -1.6D-01, 1.4D-09, -4.1D-08, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 22.942417 1 Pr s 5 17.098509 1 Pr s
2 -16.737245 1 Pr s 4 -15.767865 1 Pr s
32 -4.904982 1 Pr dxx 35 -4.899021 1 Pr dyy
37 -4.899021 1 Pr dzz 6 -3.186937 1 Pr s
8 2.090469 1 Pr s 7 1.799640 1 Pr s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 8 7 10 9 6
overlap 1.000 1.000 1.000 1.000 1.000 0.889 0.769 0.607 0.877 0.808
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 18 16 17 30 31
overlap 1.000 1.000 1.000 1.000 0.998 0.968 0.837 0.863 0.731 0.706
alpha 21 22 23 24 25 26 27 28 29 30
beta 19 23 24 22 20 21 25 26 27 28
overlap 0.993 0.855 0.833 0.838 0.871 0.855 0.946 0.910 0.977 0.979
alpha 31 32 33 34 35 36 37 38 39 40
beta 29 32 33 34 35 36 37 38 39 40
overlap 0.966 0.993 0.991 0.991 0.987 0.994 0.994 0.961 0.966 0.998
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 44 43 46 45 47 48 50 49
overlap 0.998 0.988 0.998 0.999 0.998 0.998 0.980 0.975 0.838 0.780
alpha 51 52 53 54 55 56 57 58 59 60
beta 52 51 53 54 56 55 57 58 59 60
overlap 0.786 0.846 0.980 0.977 0.951 0.951 0.998 0.998 0.996 0.999
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 65 64 66 67 68 69 71
overlap 0.998 0.999 0.998 1.000 1.000 0.998 0.998 0.850 0.850 0.999
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 73 72 75 74 76 78 77 79 80
overlap 0.999 0.991 0.992 0.995 0.994 0.997 0.995 0.995 0.998 1.000
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 89 90 86 87 88
overlap 1.000 0.999 0.999 0.995 0.995 0.771 0.798 0.999 0.832 0.809
alpha 91 92 93 94 95 96 97 98 99 100
beta 92 91 93 94 95 96 97 98 99 101
overlap 0.974 0.968 0.999 1.000 0.998 0.998 1.000 1.000 1.000 0.994
alpha 101 102 103 104 105 106 107 108 109 110
beta 100 103 102 104 105 107 106 109 108 110
overlap 0.996 0.997 0.997 0.997 1.000 1.000 1.000 0.734 0.734 1.000
alpha 111 112 113 114 115 116 117 118 119 120
beta 113 114 112 111 116 115 117 118 119 120
overlap 0.704 0.762 0.860 0.881 0.827 0.788 1.000 1.000 1.000 1.000
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 123 122 125 124 126 127 128 129 130
overlap 1.000 0.846 0.852 0.983 0.978 0.998 1.000 1.000 1.000 1.000
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 134 133 135 136 137 140 139 138
overlap 1.000 1.000 0.999 1.000 1.000 1.000 1.000 0.992 0.999 0.992
alpha 141 142
beta 141 142
overlap 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 6.0055 (Exact = 6.0000)
center of mass
--------------
x = 0.01044870 y = -0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 -0.000000000000 0.000000000000
-0.000000000000 155.286242205781 0.000000000000
0.000000000000 0.000000000000 155.286242205781
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -17.000000 38.000000
1 1 0 0 -1.262843 -7.022593 -7.084983 12.844734
1 0 1 0 0.001390 -0.000304 0.001694 -0.000000
1 0 0 1 0.000589 0.000351 0.000238 0.000000
2 2 0 0 -34.726350 -63.706651 -44.981276 73.961577
2 1 1 0 -0.000708 -0.004330 0.003622 0.000000
2 1 0 1 -0.013752 -0.016400 0.002648 -0.000000
2 0 2 0 -28.875231 -19.132713 -9.742518 0.000000
2 0 1 1 0.000949 0.001826 -0.000876 -0.000000
2 0 0 2 -28.892923 -19.159954 -9.732969 0.000000
Saving state for dft with suffix hess
/people/bylaska/Work/SNWC/tifany-105539-perm/dft-b3lyp-105539.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 2116.5 date: Sat Jun 27 10:53:29 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=N1Pr1 charge=0 mult=5
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.69308E-08
Largest S eigenvalue : 6.11868E-06
Time after variat. SCF: 2118.4
Time prior to 1st pass: 2118.4
Total DFT energy = -571.714246828168
One electron energy = -1088.822586774148
Coulomb energy = 494.044259752969
Exchange-Corr. energy = -39.263029604599
Nuclear repulsion energy = 62.327109797610
Numeric. integr. density = 38.000003799477
Total iterative time = 8.8s
--------------------------
Expectation value of S2:
--------------------------
= 6.0054 (Exact = 6.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Pr -0.295176 -0.000000 0.000000 0.003134 0.000082 0.000022
2 N 3.186455 0.000000 -0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 2133.3 date: Sat Jun 27 10:53:46 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=N1Pr1 charge=0 mult=5
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.69285E-08
Largest S eigenvalue : 6.14954E-06
Time after variat. SCF: 2134.9
Time prior to 1st pass: 2134.9
Total DFT energy = -571.714247860947
One electron energy = -1088.080847570148
Coulomb energy = 493.651788468037
Exchange-Corr. energy = -39.256309538097
Nuclear repulsion energy = 61.971120779261
Numeric. integr. density = 38.000001996562
Total iterative time = 8.6s
--------------------------
Expectation value of S2:
--------------------------
= 6.0055 (Exact = 6.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Pr -0.315176 -0.000000 0.000000 -0.002980 0.000079 0.000018
2 N 3.186455 0.000000 -0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 2149.3 date: Sat Jun 27 10:54:02 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=N1Pr1 charge=0 mult=5
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.69293E-08
Largest S eigenvalue : 6.13420E-06
Time after variat. SCF: 2151.0
Time prior to 1st pass: 2151.0
Total DFT energy = -571.714262215392
One electron energy = -1088.452488065689
Coulomb energy = 493.849543377732
Exchange-Corr. energy = -39.259668157512
Nuclear repulsion energy = 62.148350630076
Numeric. integr. density = 38.000002902300
Total iterative time = 5.6s
--------------------------
Expectation value of S2:
--------------------------
= 6.0055 (Exact = 6.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Pr -0.305176 0.010000 0.000000 0.000094 0.000141 0.000021
2 N 3.186455 0.000000 -0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 2162.8 date: Sat Jun 27 10:54:15 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=N1Pr1 charge=0 mult=5
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.69293E-08
Largest S eigenvalue : 6.13420E-06
Time after variat. SCF: 2164.4
Time prior to 1st pass: 2164.5
Total DFT energy = -571.714262217355
One electron energy = -1088.452263363102
Coulomb energy = 493.849309274608
Exchange-Corr. energy = -39.259658758937
Nuclear repulsion energy = 62.148350630076
Numeric. integr. density = 38.000002902169
Total iterative time = 5.2s
--------------------------
Expectation value of S2:
--------------------------
= 6.0054 (Exact = 6.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Pr -0.305176 -0.010000 0.000000 0.000089 0.000020 0.000019
2 N 3.186455 0.000000 -0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 2175.5 date: Sat Jun 27 10:54:28 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=N1Pr1 charge=0 mult=5
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.69293E-08
Largest S eigenvalue : 6.13420E-06
Time after variat. SCF: 2177.1
Time prior to 1st pass: 2177.1
Total DFT energy = -571.714262092109
One electron energy = -1088.452326019541
Coulomb energy = 493.849374268899
Exchange-Corr. energy = -39.259660971543
Nuclear repulsion energy = 62.148350630076
Numeric. integr. density = 38.000002902213
Total iterative time = 5.6s
--------------------------
Expectation value of S2:
--------------------------
= 6.0055 (Exact = 6.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Pr -0.305176 -0.000000 0.010000 0.000093 0.000081 0.000072
2 N 3.186455 0.000000 -0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 2188.6 date: Sat Jun 27 10:54:41 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=N1Pr1 charge=0 mult=5
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.69293E-08
Largest S eigenvalue : 6.13420E-06
Time after variat. SCF: 2190.2
Time prior to 1st pass: 2190.2
Total DFT energy = -571.714262107712
One electron energy = -1088.452425430463
Coulomb energy = 493.849477959624
Exchange-Corr. energy = -39.259665266948
Nuclear repulsion energy = 62.148350630076
Numeric. integr. density = 38.000002902069
Total iterative time = 5.1s
--------------------------
Expectation value of S2:
--------------------------
= 6.0054 (Exact = 6.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Pr -0.305176 -0.000000 -0.010000 0.000093 0.000080 -0.000032
2 N 3.186455 0.000000 -0.000000 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 2201.6 date: Sat Jun 27 10:54:54 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=N1Pr1 charge=0 mult=5
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.69285E-08
Largest S eigenvalue : 6.14954E-06
Time after variat. SCF: 2203.2
Time prior to 1st pass: 2203.2
Total DFT energy = -571.714247860597
One electron energy = -1088.080847570351
Coulomb energy = 493.651788468577
Exchange-Corr. energy = -39.256309538084
Nuclear repulsion energy = 61.971120779261
Numeric. integr. density = 38.000001996562
Total iterative time = 8.7s
--------------------------
Expectation value of S2:
--------------------------
= 6.0055 (Exact = 6.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Pr -0.305176 -0.000000 0.000000 -0.002980 0.000079 0.000018
2 N 3.196455 0.000000 -0.000000 0.002980 -0.000079 -0.000018
atom: 2 xyz: 1(-) wall time: 2218.0 date: Sat Jun 27 10:55:10 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=N1Pr1 charge=0 mult=5
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.69308E-08
Largest S eigenvalue : 6.11868E-06
Time after variat. SCF: 2219.6
Time prior to 1st pass: 2219.6
Total DFT energy = -571.714246831304
One electron energy = -1088.822586780067
Coulomb energy = 494.044259756036
Exchange-Corr. energy = -39.263029604884
Nuclear repulsion energy = 62.327109797610
Numeric. integr. density = 38.000003799477
Total iterative time = 8.5s
--------------------------
Expectation value of S2:
--------------------------
= 6.0054 (Exact = 6.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Pr -0.305176 -0.000000 0.000000 0.003134 0.000082 0.000022
2 N 3.176455 0.000000 -0.000000 -0.003134 -0.000082 -0.000022
atom: 2 xyz: 2(+) wall time: 2234.2 date: Sat Jun 27 10:55:26 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=N1Pr1 charge=0 mult=5
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.69293E-08
Largest S eigenvalue : 6.13420E-06
Time after variat. SCF: 2235.8
Time prior to 1st pass: 2235.8
Total DFT energy = -571.714262216930
One electron energy = -1088.452263362343
Coulomb energy = 493.849309274271
Exchange-Corr. energy = -39.259658758935
Nuclear repulsion energy = 62.148350630076
Numeric. integr. density = 38.000002902169
Total iterative time = 5.3s
--------------------------
Expectation value of S2:
--------------------------
= 6.0054 (Exact = 6.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Pr -0.305176 -0.000000 0.000000 0.000089 0.000020 0.000019
2 N 3.186455 0.010000 -0.000000 -0.000089 -0.000020 -0.000019
atom: 2 xyz: 2(-) wall time: 2247.2 date: Sat Jun 27 10:55:40 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=N1Pr1 charge=0 mult=5
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.69293E-08
Largest S eigenvalue : 6.13420E-06
Time after variat. SCF: 2248.9
Time prior to 1st pass: 2248.9
Total DFT energy = -571.714262214972
One electron energy = -1088.452488064934
Coulomb energy = 493.849543377396
Exchange-Corr. energy = -39.259668157510
Nuclear repulsion energy = 62.148350630076
Numeric. integr. density = 38.000002902300
Total iterative time = 5.3s
--------------------------
Expectation value of S2:
--------------------------
= 6.0055 (Exact = 6.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Pr -0.305176 -0.000000 0.000000 0.000094 0.000141 0.000021
2 N 3.186455 -0.010000 -0.000000 -0.000094 -0.000141 -0.000021
atom: 2 xyz: 3(+) wall time: 2260.3 date: Sat Jun 27 10:55:53 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=N1Pr1 charge=0 mult=5
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.69293E-08
Largest S eigenvalue : 6.13420E-06
Time after variat. SCF: 2262.0
Time prior to 1st pass: 2262.0
Total DFT energy = -571.714262107797
One electron energy = -1088.452425429888
Coulomb energy = 493.849477958927
Exchange-Corr. energy = -39.259665266912
Nuclear repulsion energy = 62.148350630076
Numeric. integr. density = 38.000002902069
Total iterative time = 5.2s
--------------------------
Expectation value of S2:
--------------------------
= 6.0054 (Exact = 6.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Pr -0.305176 -0.000000 0.000000 0.000093 0.000080 -0.000032
2 N 3.186455 0.000000 0.010000 -0.000093 -0.000080 0.000032
atom: 2 xyz: 3(-) wall time: 2273.1 date: Sat Jun 27 10:56:05 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=N1Pr1 charge=0 mult=5
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.69293E-08
Largest S eigenvalue : 6.13420E-06
Time after variat. SCF: 2274.8
Time prior to 1st pass: 2274.8
Total DFT energy = -571.714262092190
One electron energy = -1088.452326018958
Coulomb energy = 493.849374268199
Exchange-Corr. energy = -39.259660971507
Nuclear repulsion energy = 62.148350630076
Numeric. integr. density = 38.000002902213
Total iterative time = 5.0s
--------------------------
Expectation value of S2:
--------------------------
= 6.0055 (Exact = 6.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Pr -0.305176 -0.000000 0.000000 0.000093 0.000081 0.000072
2 N 3.186455 0.000000 -0.010000 -0.000093 -0.000081 -0.000072
finite difference hessian delta = 1.000000000000000E-002
1 2 3 4 5 6
1 0.3057 0.0002 0.0001 -0.3057 -0.0003 -0.0000
2 0.0002 0.0061 0.0001 -0.0001 -0.0061 -0.0001
3 0.0001 0.0001 0.0052 -0.0002 -0.0001 -0.0052
4 -0.3057 -0.0001 -0.0002 0.3057 0.0002 0.0001
5 -0.0003 -0.0061 -0.0001 0.0002 0.0061 0.0001
6 -0.0000 -0.0001 -0.0052 0.0001 0.0001 0.0052
finite difference derivative dipole; delta = 1.000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = 1.5661 [ 7.5223]
d_dipole_x/ = -0.0030 [ -0.0142]
d_dipole_x/ = -0.0005 [ -0.0026]
d_dipole_x/ = -1.5661 [ -7.5223]
d_dipole_x/ = 0.0030 [ 0.0142]
d_dipole_x/ = 0.0005 [ 0.0026]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = -0.0010 [ -0.0047]
d_dipole_y/ = 0.3674 [ 1.7646]
d_dipole_y/ = 0.0002 [ 0.0008]
d_dipole_y/ = 0.0010 [ 0.0047]
d_dipole_y/ = -0.3674 [ -1.7646]
d_dipole_y/ = -0.0002 [ -0.0008]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = -0.0015 [ -0.0071]
d_dipole_z/ = 0.0002 [ 0.0009]
d_dipole_z/ = 0.3614 [ 1.7358]
d_dipole_z/ = 0.0015 [ 0.0071]
d_dipole_z/ = -0.0002 [ -0.0009]
d_dipole_z/ = -0.3614 [ -1.7358]
triangle hessian written to
/people/bylaska/Work/SNWC/tifany-105539-perm/dft-b3lyp-105539.hess
derivative dipole written to
/people/bylaska/Work/SNWC/tifany-105539-perm/dft-b3lyp-105539.fd_ddipole
Deleting state for dft with suffix hess
/people/bylaska/Work/SNWC/tifany-105539-perm/dft-b3lyp-105539.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
--------------------------------------------------------------------------
Pr 1 -3.0517589D-01 -7.9201350D-23 2.4880539D-24 1.4090740D+02
N 2 3.1864552D+00 7.9201350D-23 -2.4880539D-24 1.4003070D+01
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6
----- ----- ----- ----- -----
1 2.16932D+00
2 1.44304D-03 4.29636D-02
3 6.53228D-04 4.57037D-04 3.69722D-02
4 -6.88143D+00 -3.03207D-03 -3.74992D-03 2.18290D+01
5 -6.12306D-03 -1.36287D-01 -1.42904D-03 1.45208D-02 4.32326D-01
6 -3.94373D-04 -1.47054D-03 -1.17282D-01 6.57318D-03 4.59898D-03 3.72036D-01
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -0.56 -0.08 0.00 103.91 112.11 796.33
1 0.08034 0.00004 0.00073 0.00036 0.00022 -0.02533
2 -0.00065 0.05446 0.05907 0.00191 0.02526 -0.00001
3 -0.00036 -0.05907 0.05446 -0.02526 0.00191 -0.00001
4 0.08034 0.00002 0.00073 0.00029 0.00042 0.25487
5 0.00028 0.05447 0.05907 -0.01924 -0.25414 0.00018
6 -0.00152 -0.05906 0.05446 0.25414 -0.01924 0.00007
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.564 || 0.000 -0.002 0.002
2 -0.076 || -0.000 0.000 0.000
3 0.002 || -0.000 0.000 -0.000
4 103.913 || 0.001 0.037 -0.485
5 112.113 || 0.006 -0.493 -0.037
6 796.333 || -2.108 0.001 0.002
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.564 || 0.000000 0.000 0.000 0.000
2 -0.076 || 0.000000 0.000 0.000 0.000
3 0.002 || 0.000000 0.000 0.000 0.000
4 103.913 || 0.010253 0.237 9.995 2.883
5 112.113 || 0.010597 0.244 10.330 2.979
6 796.333 || 0.192557 4.442 187.715 54.138
----------------------------------------------------------------------------
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:1.2857D-39
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6
----- ----- ----- ----- -----
1 2.16932D+00
2 2.88541D-19 0.00000D+00
3 -9.61804D-20 0.00000D+00 0.00000D+00
4 -6.88143D+00 -6.10199D-19 0.00000D+00 2.18290D+01
5 -2.44080D-18 0.00000D+00 0.00000D+00 5.80695D-18 0.00000D+00
6 -1.22040D-18 0.00000D+00 0.00000D+00 2.90348D-18 0.00000D+00 0.00000D+00
center of mass
--------------
x = 0.01044870 y = -0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 -0.000000000000 0.000000000000
-0.000000000000 155.286242205781 0.000000000000
0.000000000000 0.000000000000 155.286242205781
Rotational Constants
--------------------
A= 0.000000 cm-1 ( 0.000000 K)
B= 0.387672 cm-1 ( 0.557762 K)
C= 0.387672 cm-1 ( 0.557762 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Linear Molecule
Zero-Point correction to Energy = 1.138 kcal/mol ( 0.001813 au)
Thermal correction to Energy = 2.668 kcal/mol ( 0.004252 au)
Thermal correction to Enthalpy = 3.260 kcal/mol ( 0.005196 au)
Total Entropy = 55.678 cal/mol-K
- Translational = 41.004 cal/mol-K (mol. weight = 154.9105)
- Rotational = 14.463 cal/mol-K (symmetry # = 1)
- Vibrational = 0.210 cal/mol-K
Cv (constant volume heat capacity) = 5.622 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 1.986 cal/mol-K
- Vibrational = 0.657 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 0.00 796.33
1 0.00000 0.00000 0.00000 0.00000 0.08035 -0.02533
2 -0.08424 0.00000 0.00000 0.00000 0.00000 0.00000
3 0.00000 0.08424 0.00000 0.00000 0.00000 0.00000
4 0.00000 0.00000 0.00000 0.00000 0.08035 0.25487
5 0.00000 0.00000 0.26723 0.00000 0.00000 0.00000
6 0.00000 0.00000 0.00000 -0.26723 0.00000 0.00000
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 0.000 || 0.001 -0.149 -0.000
2 0.000 || -0.000 0.000 0.146
3 0.000 || 0.004 -0.472 -0.000
4 0.000 || 0.001 -0.000 -0.464
5 0.000 || 0.000 0.000 0.000
6 796.333 || -2.108 0.001 0.002
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 0.000 || 0.000958 0.022 0.934 0.269
2 0.000 || 0.000927 0.021 0.903 0.261
3 0.000 || 0.009639 0.222 9.396 2.710
4 0.000 || 0.009326 0.215 9.091 2.622
5 0.000 || 0.000000 0.000 0.000 0.000
6 796.333 || 0.192558 4.442 187.715 54.138
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 154.4s wall: 175.6s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=N1Pr1 charge=0 mult=5
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
Pr Def2-TZVP 27 116 10s7p5d4f1g
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 31.000 2.223
2 7.000 2.126
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -0.30517589 -0.00000000 0.00000000 2.223
2 3.18645515 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 = 85.525 angstrom**2
molecular volume = 62.054 angstrom**3
G(cav/disp) = 1.288 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 : 38
Alpha electrons : 21
Beta electrons : 17
Charge : 0
Spin multiplicity: 5
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 145
number of shells: 38
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Pr 1.85 123 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
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.69293E-08
Largest S eigenvalue : 6.13418E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
9.69D-08 3.02D-06 6.13D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=N1Pr1 charge=0 mult=5
Time after variat. SCF: 2287.7
Time prior to 1st pass: 2287.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.22 62219868
Stack Space remaining (MW): 62.26 62257948
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -571.7142625849 -6.34D+02 3.08D-06 4.42D-08 2289.4
7.98D-07 3.24D-08
d= 0,ls=0.0,diis 2 -571.7142625809 3.95D-09 1.16D-06 5.99D-08 2291.1
6.23D-07 4.48D-08
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.22 62219068
Stack Space remaining (MW): 62.26 62257948
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -571.7343405627 -2.01D-02 3.48D-03 4.75D-03 2293.1
1.50D-03 3.62D-03
d= 0,ls=0.0,diis 2 -571.7345801102 -2.40D-04 9.37D-04 2.06D-02 2295.1
5.87D-04 1.63D-02
d= 0,ls=0.0,diis 3 -571.7426110662 -8.03D-03 6.67D-04 6.75D-04 2297.0
1.51D-04 4.93D-04
d= 0,ls=0.0,diis 4 -571.7430783792 -4.67D-04 6.83D-04 1.12D-04 2298.8
5.58D-05 5.74D-05
d= 0,ls=0.0,diis 5 -571.7432943325 -2.16D-04 3.93D-04 1.02D-04 2300.7
4.83D-05 7.62D-05
d= 0,ls=0.0,diis 6 -571.7433988855 -1.05D-04 6.79D-04 2.36D-05 2302.7
2.99D-05 1.34D-05
d= 0,ls=0.0,diis 7 -571.7435188205 -1.20D-04 2.05D-04 6.51D-05 2304.6
1.32D-05 4.84D-05
d= 0,ls=0.0,diis 8 -571.7435556596 -3.68D-05 2.63D-04 7.18D-05 2306.6
1.87D-05 5.36D-05
d= 0,ls=0.0,diis 9 -571.7436054039 -4.97D-05 1.58D-03 7.71D-05 2308.5
1.16D-04 5.75D-05
d= 0,ls=0.0,diis 10 -571.7433249347 2.80D-04 7.86D-04 1.44D-04 2310.5
5.16D-05 1.09D-04
d= 0,ls=0.0,diis 11 -571.7432069033 1.18D-04 1.18D-03 2.54D-04 2312.5
1.62D-04 1.94D-04
d= 0,ls=0.0,diis 12 -571.7426913388 5.16D-04 4.41D-04 2.09D-03 2314.4
1.66D-04 1.58D-03
d= 0,ls=0.0,diis 13 -571.7431646661 -4.73D-04 2.95D-04 1.19D-04 2316.4
7.72D-05 9.11D-05
d= 0,ls=0.0,diis 14 -571.7431818028 -1.71D-05 2.58D-04 2.77D-05 2318.3
1.66D-05 2.06D-05
d= 0,ls=0.0,diis 15 -571.7431843815 -2.58D-06 1.34D-04 2.81D-06 2320.3
6.09D-06 2.04D-06
d= 0,ls=0.0,diis 16 -571.7431848703 -4.89D-07 6.71D-05 1.56D-07 2322.2
9.87D-06 1.02D-07
d= 0,ls=0.0,diis 17 -571.7431840178 8.53D-07 3.55D-05 5.07D-06 2324.1
6.17D-06 3.83D-06
d= 0,ls=0.0,diis 18 -571.7431851642 -1.15D-06 6.57D-05 9.63D-07 2326.0
7.53D-06 7.22D-07
d= 0,ls=0.0,diis 19 -571.7431853951 -2.31D-07 6.82D-05 4.97D-07 2328.1
3.26D-06 3.72D-07
d= 0,ls=0.0,diis 20 -571.7431856973 -3.02D-07 5.75D-05 7.56D-08 2330.0
2.11D-06 5.38D-08
d= 0,ls=0.0,diis 21 -571.7431858168 -1.19D-07 2.06D-05 5.98D-08 2332.0
7.31D-07 4.19D-08
d= 0,ls=0.0,diis 22 -571.7431858460 -2.92D-08 1.79D-05 4.48D-08 2334.0
4.11D-07 3.13D-08
d= 0,ls=0.0,diis 23 -571.7431858679 -2.19D-08 1.57D-05 4.39D-08 2336.0
3.46D-07 3.08D-08
d= 0,ls=0.0,diis 24 -571.7431858875 -1.97D-08 2.21D-05 4.36D-08 2337.9
5.07D-07 3.07D-08
d= 0,ls=0.0,diis 25 -571.7431859095 -2.19D-08 2.43D-05 4.35D-08 2339.8
6.02D-07 3.08D-08
d= 0,ls=0.0,diis 26 -571.7431859235 -1.40D-08 7.91D-06 4.29D-08 2341.8
2.83D-07 3.05D-08
Total DFT energy = -571.743185923482
One electron energy = -1087.083616979269
Coulomb energy = 493.244343481589
Exchange-Corr. energy = -39.251984988004
Nuclear repulsion energy = 62.148605513757
COSMO energy = -0.800532951554
Numeric. integr. density = 38.000002882404
Total iterative time = 54.1s
COSMO solvation results
-----------------------
gas phase energy = -571.714262580923
sol phase energy = -571.743185923482
(electrostatic) solvation energy = 0.028923342559 ( 18.15 kcal/mol)
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.429711D+01
MO Center= 1.7D+00, 1.3D-08, -7.8D-09, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.558772 2 N s 118 0.458091 2 N s
126 0.039101 2 N s 122 0.026495 2 N s
Vector 2 Occ=1.000000D+00 E=-1.160830D+01
MO Center= -1.6D-01, 3.8D-06, 1.6D-06, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.107629 1 Pr s 4 -1.001835 1 Pr s
3 0.572802 1 Pr s 2 -0.200695 1 Pr s
7 0.163003 1 Pr s 6 0.081690 1 Pr s
8 0.074242 1 Pr s 55 -0.053581 1 Pr dzz
53 -0.053216 1 Pr dyy 50 -0.049007 1 Pr dxx
Vector 3 Occ=1.000000D+00 E=-8.344531D+00
MO Center= -1.6D-01, -7.2D-06, 2.1D-05, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.703637 1 Pr px 11 0.312627 1 Pr px
17 -0.102116 1 Pr px
Vector 4 Occ=1.000000D+00 E=-8.329270D+00
MO Center= -1.6D-01, -2.3D-06, -2.4D-05, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.701128 1 Pr py 12 0.311255 1 Pr py
18 -0.098059 1 Pr py 16 0.064853 1 Pr pz
13 0.028783 1 Pr pz
Vector 5 Occ=1.000000D+00 E=-8.322409D+00
MO Center= -1.6D-01, 8.4D-06, 3.4D-06, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.701151 1 Pr pz 13 0.311159 1 Pr pz
19 -0.097684 1 Pr pz 15 -0.064771 1 Pr py
12 -0.028752 1 Pr py
Vector 6 Occ=1.000000D+00 E=-4.429306D+00
MO Center= -1.6D-01, 2.4D-07, 4.6D-05, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.014772 1 Pr dxy 39 0.635088 1 Pr dxy
45 0.237144 1 Pr dxy 36 -0.165433 1 Pr dyz
42 -0.103131 1 Pr dyz 34 0.075030 1 Pr dxz
40 0.046975 1 Pr dxz 48 -0.039163 1 Pr dyz
Vector 7 Occ=1.000000D+00 E=-4.417691D+00
MO Center= -1.6D-01, -2.7D-05, -1.5D-04, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.942936 1 Pr dxz 40 0.591284 1 Pr dxz
37 0.230799 1 Pr dzz 46 0.220209 1 Pr dxz
35 -0.153870 1 Pr dyy 43 0.144413 1 Pr dzz
41 -0.095850 1 Pr dyy 32 -0.077677 1 Pr dxx
33 -0.070804 1 Pr dxy 49 0.054384 1 Pr dzz
Vector 8 Occ=1.000000D+00 E=-4.409504D+00
MO Center= -1.6D-01, -3.3D-05, 3.7D-05, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.506205 1 Pr dzz 32 -0.455732 1 Pr dxx
34 -0.335559 1 Pr dxz 43 0.317828 1 Pr dzz
38 -0.285839 1 Pr dxx 40 -0.210876 1 Pr dxz
36 -0.123564 1 Pr dyz 49 0.118138 1 Pr dzz
44 -0.105182 1 Pr dxx 46 -0.078020 1 Pr dxz
Vector 9 Occ=1.000000D+00 E=-4.406242D+00
MO Center= -1.6D-01, 4.4D-05, -2.4D-05, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.008014 1 Pr dyz 42 0.631754 1 Pr dyz
48 0.236239 1 Pr dyz 33 0.166979 1 Pr dxy
39 0.105095 1 Pr dxy 34 -0.077642 1 Pr dxz
37 0.059089 1 Pr dzz 40 -0.048818 1 Pr dxz
32 -0.044927 1 Pr dxx 45 0.038565 1 Pr dxy
Vector 10 Occ=1.000000D+00 E=-4.404231D+00
MO Center= -1.6D-01, 6.6D-06, 8.7D-05, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.571512 1 Pr dyy 32 -0.372959 1 Pr dxx
41 0.359339 1 Pr dyy 38 -0.234701 1 Pr dxx
34 0.220083 1 Pr dxz 37 -0.199976 1 Pr dzz
40 0.138600 1 Pr dxz 47 0.132824 1 Pr dyy
43 -0.124713 1 Pr dzz 44 -0.085586 1 Pr dxx
Vector 11 Occ=1.000000D+00 E=-1.606501D+00
MO Center= -1.4D-01, -6.8D-05, -1.4D-05, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.760624 1 Pr s 4 -0.531048 1 Pr s
8 -0.347967 1 Pr s 3 0.270180 1 Pr s
44 -0.194116 1 Pr dxx 47 -0.194754 1 Pr dyy
49 -0.193729 1 Pr dzz 50 -0.188707 1 Pr dxx
53 -0.170264 1 Pr dyy 55 -0.168511 1 Pr dzz
Vector 12 Occ=1.000000D+00 E=-9.544342D-01
MO Center= 2.5D-01, -5.3D-05, 2.0D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.422747 1 Pr px 14 0.360009 1 Pr px
20 0.347785 1 Pr px 122 0.249489 2 N s
126 0.130535 2 N s 11 0.127558 1 Pr px
17 0.100274 1 Pr px 26 0.098721 1 Pr px
118 -0.088141 2 N s 123 -0.083146 2 N px
Vector 13 Occ=1.000000D+00 E=-8.587655D-01
MO Center= -1.6D-01, 1.2D-04, 4.2D-04, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.541470 1 Pr py 21 0.463509 1 Pr py
15 0.430005 1 Pr py 12 0.151509 1 Pr py
27 0.111364 1 Pr py 18 0.102259 1 Pr py
25 0.049857 1 Pr pz 22 0.042686 1 Pr pz
16 0.039609 1 Pr pz 80 -0.028342 1 Pr fyzz
Vector 14 Occ=1.000000D+00 E=-8.560686D-01
MO Center= -1.6D-01, -1.3D-04, -4.7D-04, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.541826 1 Pr pz 22 0.462550 1 Pr pz
16 0.429425 1 Pr pz 13 0.151299 1 Pr pz
28 0.112448 1 Pr pz 19 0.101688 1 Pr pz
24 -0.049913 1 Pr py 21 -0.042602 1 Pr py
15 -0.039543 1 Pr py 81 -0.027413 1 Pr fzzz
Vector 15 Occ=1.000000D+00 E=-6.188030D-01
MO Center= 1.3D+00, 6.5D-05, 6.7D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.517206 2 N s 126 0.441469 2 N s
23 -0.299188 1 Pr px 20 -0.255185 1 Pr px
14 -0.224572 1 Pr px 118 -0.176175 2 N s
50 0.118002 1 Pr dxx 117 -0.113981 2 N s
5 0.102499 1 Pr s 53 -0.093428 1 Pr dyy
Vector 16 Occ=1.000000D+00 E=-2.885394D-01
MO Center= 1.2D+00, 2.4D-04, -9.0D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.378909 1 Pr dxx 123 -0.376872 2 N px
127 -0.320811 2 N px 65 -0.289445 1 Pr fxyy
119 -0.258366 2 N px 55 -0.229992 1 Pr dzz
53 -0.226309 1 Pr dyy 85 -0.182512 1 Pr fxyy
75 -0.180409 1 Pr fxyy 20 -0.170127 1 Pr px
Vector 17 Occ=1.000000D+00 E=-2.717313D-01
MO Center= 1.2D+00, -1.0D-02, -3.1D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.494107 1 Pr fxyz 51 -0.382816 1 Pr dxy
63 -0.355883 1 Pr fxxy 70 0.329659 1 Pr fyzz
124 -0.327619 2 N py 76 0.316282 1 Pr fxyz
128 -0.306819 2 N py 86 0.246583 1 Pr fxyz
73 -0.233302 1 Pr fxxy 120 -0.224668 2 N py
Vector 18 Occ=1.000000D+00 E=-2.704473D-01
MO Center= 1.2D+00, 8.7D-03, 3.4D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.390926 1 Pr dxz 125 0.334673 2 N pz
64 0.324744 1 Pr fxxz 129 0.313738 2 N pz
65 -0.232640 1 Pr fxyy 121 0.229473 2 N pz
67 0.217828 1 Pr fxzz 74 0.213314 1 Pr fxxz
84 0.197188 1 Pr fxxz 58 0.167716 1 Pr dxz
Vector 19 Occ=1.000000D+00 E=-2.455295D-01
MO Center= -4.2D-02, -3.0D-02, -3.6D-02, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.835229 1 Pr fxyy 67 -0.746033 1 Pr fxzz
69 -0.570221 1 Pr fyyz 75 0.539379 1 Pr fxyy
66 -0.521459 1 Pr fxyz 77 -0.480149 1 Pr fxzz
85 0.418884 1 Pr fxyy 87 -0.383681 1 Pr fxzz
70 -0.376353 1 Pr fyzz 79 -0.367952 1 Pr fyyz
Vector 20 Occ=1.000000D+00 E=-2.447772D-01
MO Center= 3.9D-03, 3.3D-02, 3.4D-02, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.414855 1 Pr fxyz 76 0.911738 1 Pr fxyz
70 0.785039 1 Pr fyzz 86 0.718140 1 Pr fxyz
80 0.503902 1 Pr fyzz 90 0.390334 1 Pr fyzz
65 0.319651 1 Pr fxyy 96 0.317817 1 Pr fxyz
63 -0.292302 1 Pr fxxy 67 -0.281248 1 Pr fxzz
Vector 21 Occ=1.000000D+00 E=-1.138596D-01
MO Center= -3.9D-01, -1.3D-03, -2.5D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.731451 1 Pr s 10 0.449029 1 Pr s
50 -0.248361 1 Pr dxx 8 -0.229096 1 Pr s
5 0.213170 1 Pr s 56 -0.163935 1 Pr dxx
26 -0.158104 1 Pr px 4 -0.149623 1 Pr s
44 -0.107568 1 Pr dxx 105 0.097887 1 Pr gxxyy
Vector 22 Occ=0.000000D+00 E=-6.562678D-02
MO Center= -3.2D-01, -2.1D-03, -1.4D-02, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.721982 1 Pr fxyy 67 0.708650 1 Pr fxzz
62 -0.475868 1 Pr fxxx 75 0.472725 1 Pr fxyy
77 0.464208 1 Pr fxzz 85 0.365345 1 Pr fxyy
69 0.358367 1 Pr fyyz 87 0.358224 1 Pr fxzz
72 -0.314398 1 Pr fxxx 82 -0.289995 1 Pr fxxx
Vector 23 Occ=0.000000D+00 E=-5.330036D-02
MO Center= -2.6D-01, -1.3D-03, 3.2D-02, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.158019 1 Pr fxxz 74 0.765133 1 Pr fxxz
84 0.638246 1 Pr fxxz 69 -0.572864 1 Pr fyyz
79 -0.380607 1 Pr fyyz 52 -0.358806 1 Pr dxz
94 0.354465 1 Pr fxxz 89 -0.320710 1 Pr fyyz
58 -0.302797 1 Pr dxz 65 0.270384 1 Pr fxyy
Vector 24 Occ=0.000000D+00 E=-4.897979D-02
MO Center= -2.6D-01, 1.0D-03, -1.2D-02, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.149329 1 Pr fxxy 73 0.761784 1 Pr fxxy
83 0.636188 1 Pr fxxy 68 -0.424226 1 Pr fyyy
51 -0.371294 1 Pr dxy 93 0.357430 1 Pr fxxy
57 -0.316671 1 Pr dxy 78 -0.280850 1 Pr fyyy
88 -0.239820 1 Pr fyyy 66 0.202246 1 Pr fxyz
Vector 25 Occ=0.000000D+00 E=-2.964535D-02
MO Center= -2.1D-01, -5.2D-03, 8.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.095306 1 Pr dyz 60 1.023860 1 Pr dyz
36 -0.286848 1 Pr dyz 66 -0.208891 1 Pr fxyz
106 -0.198202 1 Pr gxxyz 113 -0.193948 1 Pr gyyyz
115 -0.192679 1 Pr gyzzz 70 0.190259 1 Pr fyzz
48 0.159173 1 Pr dyz 42 -0.140691 1 Pr dyz
Vector 26 Occ=0.000000D+00 E=-2.903768D-02
MO Center= -1.9D-01, 2.9D-03, -6.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -0.554994 1 Pr dzz 53 0.549237 1 Pr dyy
59 0.514975 1 Pr dyy 61 -0.514883 1 Pr dzz
37 0.145699 1 Pr dzz 35 -0.143524 1 Pr dyy
69 -0.139780 1 Pr fyyz 107 0.099951 1 Pr gxxzz
116 0.098711 1 Pr gzzzz 112 -0.096581 1 Pr gyyyy
Vector 27 Occ=0.000000D+00 E=-1.758513D-02
MO Center= -1.3D-01, -4.0D-03, -7.7D-02, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.367378 1 Pr fxyz 70 -0.925157 1 Pr fyzz
76 0.915678 1 Pr fxyz 86 0.764446 1 Pr fxyz
80 -0.617698 1 Pr fyzz 90 -0.517585 1 Pr fyzz
96 0.472335 1 Pr fxyz 100 -0.315684 1 Pr fyzz
68 0.243685 1 Pr fyyy 63 0.196015 1 Pr fxxy
Vector 28 Occ=0.000000D+00 E=-1.571889D-02
MO Center= -4.7D-01, -1.1D-04, -9.4D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.851122 1 Pr py 31 0.526523 1 Pr pz
27 -0.293254 1 Pr py 51 -0.286769 1 Pr dxy
57 -0.274662 1 Pr dxy 24 -0.217257 1 Pr py
52 -0.188965 1 Pr dxz 58 -0.181910 1 Pr dxz
28 -0.179443 1 Pr pz 21 -0.174965 1 Pr py
Vector 29 Occ=0.000000D+00 E=-1.565443D-02
MO Center= -4.7D-01, 1.1D-02, -7.3D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.834146 1 Pr pz 30 -0.546379 1 Pr py
52 -0.291024 1 Pr dxz 28 -0.284607 1 Pr pz
58 -0.280447 1 Pr dxz 99 0.215004 1 Pr fyyz
25 -0.212378 1 Pr pz 27 0.188354 1 Pr py
51 0.177021 1 Pr dxy 69 0.177490 1 Pr fyyz
Vector 30 Occ=0.000000D+00 E=-1.494461D-02
MO Center= -1.4D-01, -2.3D-03, 7.4D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.894675 1 Pr fyyz 67 -0.684961 1 Pr fxzz
79 0.592733 1 Pr fyyz 89 0.479238 1 Pr fyyz
65 0.463571 1 Pr fxyy 77 -0.458456 1 Pr fxzz
87 -0.382435 1 Pr fxzz 71 -0.364215 1 Pr fzzz
75 0.310931 1 Pr fxyy 99 0.268974 1 Pr fyyz
Vector 31 Occ=0.000000D+00 E= 5.445277D-03
MO Center= -5.4D-01, -6.4D-05, 7.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -1.761846 2 N s 29 1.706775 1 Pr px
9 1.183806 1 Pr s 26 0.682252 1 Pr px
131 0.340676 2 N px 56 0.280549 1 Pr dxx
23 -0.224566 1 Pr px 10 0.211040 1 Pr s
95 -0.206192 1 Pr fxyy 126 -0.191519 2 N s
Vector 32 Occ=0.000000D+00 E= 1.956592D-02
MO Center= 3.6D-01, -7.7D-04, -5.8D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 6.751902 1 Pr s 10 -2.819132 1 Pr s
56 -1.496955 1 Pr dxx 59 -1.293247 1 Pr dyy
61 -1.296278 1 Pr dzz 50 -0.710384 1 Pr dxx
8 -0.431238 1 Pr s 55 -0.397112 1 Pr dzz
53 -0.393871 1 Pr dyy 131 -0.320191 2 N px
Vector 33 Occ=0.000000D+00 E= 6.695790D-02
MO Center= 2.3D-01, 5.2D-03, 1.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.186739 1 Pr dxy 51 1.001247 1 Pr dxy
30 0.763510 1 Pr py 27 -0.564288 1 Pr py
132 -0.424600 2 N py 63 0.418368 1 Pr fxxy
128 -0.378978 2 N py 83 0.340795 1 Pr fxxy
73 0.298730 1 Pr fxxy 93 0.295448 1 Pr fxxy
Vector 34 Occ=0.000000D+00 E= 6.786568D-02
MO Center= 2.2D-01, -4.7D-03, -1.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.199459 1 Pr dxz 52 1.000949 1 Pr dxz
31 0.754797 1 Pr pz 28 -0.566214 1 Pr pz
133 -0.417557 2 N pz 64 0.410761 1 Pr fxxz
129 -0.382223 2 N pz 84 0.335870 1 Pr fxxz
74 0.292882 1 Pr fxxz 94 0.292367 1 Pr fxxz
Vector 35 Occ=0.000000D+00 E= 7.691937D-02
MO Center= 1.1D+00, 4.6D-04, 4.4D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.933521 1 Pr s 131 2.226916 2 N px
130 -2.211904 2 N s 26 2.154690 1 Pr px
10 -1.986355 1 Pr s 126 -1.059683 2 N s
97 -0.716740 1 Pr fxzz 95 -0.711487 1 Pr fxyy
92 -0.692369 1 Pr fxxx 59 -0.554310 1 Pr dyy
Vector 36 Occ=0.000000D+00 E= 1.188240D-01
MO Center= 1.9D+00, 5.3D-04, 4.5D-04, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.537476 2 N pz 28 -1.083788 1 Pr pz
132 1.012552 2 N py 27 -0.718453 1 Pr py
31 -0.640921 1 Pr pz 94 0.498874 1 Pr fxxz
101 0.454421 1 Pr fzzz 99 0.451908 1 Pr fyyz
30 -0.420321 1 Pr py 129 -0.411526 2 N pz
Vector 37 Occ=0.000000D+00 E= 1.188405D-01
MO Center= 1.9D+00, -4.1D-04, 2.7D-04, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.535301 2 N py 27 -1.088802 1 Pr py
133 -1.014274 2 N pz 28 0.714605 1 Pr pz
30 -0.637524 1 Pr py 93 0.501597 1 Pr fxxy
100 0.458952 1 Pr fyzz 98 0.454743 1 Pr fyyy
31 0.422947 1 Pr pz 128 -0.412899 2 N py
Vector 38 Occ=0.000000D+00 E= 1.575460D-01
MO Center= -1.2D-01, 8.9D-05, -5.1D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 8.114300 1 Pr s 130 -7.606779 2 N s
29 2.698369 1 Pr px 126 1.711353 2 N s
26 1.657498 1 Pr px 131 1.464487 2 N px
59 -1.142127 1 Pr dyy 61 -1.141058 1 Pr dzz
127 0.743219 2 N px 95 -0.477107 1 Pr fxyy
Vector 39 Occ=0.000000D+00 E= 1.760466D-01
MO Center= 1.3D+00, -3.7D-04, -1.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 7.981150 1 Pr s 130 3.904740 2 N s
59 -3.525836 1 Pr dyy 61 -3.525442 1 Pr dzz
126 -2.558908 2 N s 26 -2.544200 1 Pr px
56 -2.495432 1 Pr dxx 131 -2.466826 2 N px
10 -1.755981 1 Pr s 92 1.293408 1 Pr fxxx
Vector 40 Occ=0.000000D+00 E= 2.107555D-01
MO Center= -1.3D-01, 1.9D-03, 1.1D-03, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 5.428505 1 Pr py 28 3.319457 1 Pr pz
93 -2.362817 1 Pr fxxy 98 -2.308342 1 Pr fyyy
100 -2.302831 1 Pr fyzz 94 -1.445672 1 Pr fxxz
99 -1.411022 1 Pr fyyz 101 -1.410808 1 Pr fzzz
30 -1.062768 1 Pr py 88 -1.036900 1 Pr fyyy
Vector 41 Occ=0.000000D+00 E= 2.108099D-01
MO Center= -1.3D-01, -1.7D-03, 1.3D-03, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 5.435836 1 Pr pz 27 -3.316520 1 Pr py
94 -2.367440 1 Pr fxxz 99 -2.310160 1 Pr fyyz
101 -2.310699 1 Pr fzzz 93 1.443587 1 Pr fxxy
98 1.410400 1 Pr fyyy 100 1.406964 1 Pr fyzz
31 -1.062392 1 Pr pz 89 -1.038293 1 Pr fyyz
Vector 42 Occ=0.000000D+00 E= 2.372856D-01
MO Center= -8.1D-01, -1.1D-06, -1.2D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 17.779243 1 Pr s 56 -4.798469 1 Pr dxx
59 -4.093927 1 Pr dyy 61 -4.092061 1 Pr dzz
26 3.698407 1 Pr px 10 -3.061004 1 Pr s
130 -2.968187 2 N s 131 1.593111 2 N px
126 1.475775 2 N s 92 -1.460878 1 Pr fxxx
Vector 43 Occ=0.000000D+00 E= 3.488193D-01
MO Center= -1.6D-01, 1.7D-04, -9.4D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.917720 1 Pr dyz 113 -1.008210 1 Pr gyyyz
115 -1.008643 1 Pr gyzzz 106 -0.995661 1 Pr gxxyz
48 -0.640538 1 Pr dyz 36 0.306616 1 Pr dyz
42 0.271475 1 Pr dyz 54 -0.264104 1 Pr dyz
96 0.047962 1 Pr fxyz 66 -0.034207 1 Pr fxyz
Vector 44 Occ=0.000000D+00 E= 3.493233D-01
MO Center= -1.6D-01, 1.4D-04, 9.5D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -0.967602 1 Pr dzz 59 0.951068 1 Pr dyy
116 0.503819 1 Pr gzzzz 105 -0.500665 1 Pr gxxyy
112 -0.503119 1 Pr gyyyy 107 0.498181 1 Pr gxxzz
47 -0.320059 1 Pr dyy 49 0.320159 1 Pr dzz
35 0.153120 1 Pr dyy 37 -0.153307 1 Pr dzz
Vector 45 Occ=0.000000D+00 E= 4.044151D-01
MO Center= -2.0D-01, 1.8D-04, 8.7D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.800803 1 Pr dxy 108 -1.011084 1 Pr gxyyy
110 -1.003560 1 Pr gxyzz 132 -0.958562 2 N py
103 -0.846960 1 Pr gxxxy 27 0.662294 1 Pr py
45 -0.608995 1 Pr dxy 30 0.494235 1 Pr py
51 -0.322805 1 Pr dxy 33 0.290781 1 Pr dxy
Vector 46 Occ=0.000000D+00 E= 4.055286D-01
MO Center= -2.0D-01, -4.9D-04, 2.9D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.796657 1 Pr dxz 109 -1.014110 1 Pr gxyyz
111 -1.012567 1 Pr gxzzz 133 -0.956575 2 N pz
104 -0.854216 1 Pr gxxxz 28 0.653979 1 Pr pz
46 -0.610069 1 Pr dxz 31 0.493929 1 Pr pz
52 -0.320598 1 Pr dxz 34 0.290979 1 Pr dxz
Vector 47 Occ=0.000000D+00 E= 4.085711D-01
MO Center= 3.4D-01, 9.2D-04, -3.1D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 14.119402 1 Pr px 130 -9.807302 2 N s
56 5.264241 1 Pr dxx 95 -4.492033 1 Pr fxyy
97 -4.508385 1 Pr fxzz 92 -4.078935 1 Pr fxxx
126 -4.065068 2 N s 131 3.716146 2 N px
9 3.388153 1 Pr s 29 1.682871 1 Pr px
Vector 48 Occ=0.000000D+00 E= 4.396805D-01
MO Center= 1.7D-02, -7.3D-04, -1.5D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.723995 1 Pr px 9 -3.785909 1 Pr s
92 -2.828341 1 Pr fxxx 59 2.053275 1 Pr dyy
61 2.051290 1 Pr dzz 97 -1.816673 1 Pr fxzz
95 -1.795900 1 Pr fxyy 126 1.573939 2 N s
130 -1.396359 2 N s 85 -1.038103 1 Pr fxyy
Vector 49 Occ=0.000000D+00 E= 6.014360D-01
MO Center= -4.6D-02, -1.4D-03, 1.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.816584 1 Pr fxyy 97 -1.735294 1 Pr fxzz
99 -0.798993 1 Pr fyyz 67 0.430527 1 Pr fxzz
65 -0.424466 1 Pr fxyy 101 0.298975 1 Pr fzzz
87 0.277105 1 Pr fxzz 85 -0.251846 1 Pr fxyy
77 0.177233 1 Pr fxzz 69 0.172743 1 Pr fyyz
Vector 50 Occ=0.000000D+00 E= 6.027628D-01
MO Center= -5.0D-02, 6.1D-04, -1.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.474169 1 Pr fxyz 100 0.987204 1 Pr fyzz
66 -0.845333 1 Pr fxyz 86 -0.528458 1 Pr fxyz
76 -0.346628 1 Pr fxyz 98 -0.282763 1 Pr fyyy
144 0.248922 2 N dyz 70 -0.202446 1 Pr fyzz
90 -0.110275 1 Pr fyzz 93 -0.093515 1 Pr fxxy
Vector 51 Occ=0.000000D+00 E= 6.302667D-01
MO Center= -1.5D-01, 2.4D-03, 1.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.260345 1 Pr fyzz 96 -1.439768 1 Pr fxyz
98 -0.741394 1 Pr fyyy 70 -0.562923 1 Pr fyzz
66 0.408681 1 Pr fxyz 90 -0.374543 1 Pr fyzz
86 0.292861 1 Pr fxyz 80 -0.240268 1 Pr fyzz
76 0.190871 1 Pr fxyz 68 0.187444 1 Pr fyyy
Vector 52 Occ=0.000000D+00 E= 6.319612D-01
MO Center= -1.5D-01, -2.0D-03, -9.1D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.316128 1 Pr fyyz 101 -0.753286 1 Pr fzzz
95 0.663300 1 Pr fxyy 69 -0.580931 1 Pr fyyz
97 -0.576359 1 Pr fxzz 89 -0.387695 1 Pr fyyz
79 -0.249278 1 Pr fyyz 71 0.192722 1 Pr fzzz
96 0.182675 1 Pr fxyz 67 0.177955 1 Pr fxzz
Vector 53 Occ=0.000000D+00 E= 6.746808D-01
MO Center= 1.8D+00, 1.3D-04, -1.9D-04, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -5.033216 2 N s 126 4.841050 2 N s
122 -2.532198 2 N s 56 2.414421 1 Pr dxx
127 2.007863 2 N px 9 -1.729880 1 Pr s
140 -1.719656 2 N dxx 92 1.524756 1 Pr fxxx
29 1.274727 1 Pr px 143 -1.246016 2 N dyy
Vector 54 Occ=0.000000D+00 E= 6.997504D-01
MO Center= -1.9D-01, -7.7D-04, -1.5D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 12.404154 1 Pr s 126 8.835838 2 N s
56 -5.221340 1 Pr dxx 59 -3.773280 1 Pr dyy
61 -3.772232 1 Pr dzz 122 -2.309572 2 N s
130 -2.282897 2 N s 127 -2.229660 2 N px
8 -1.887646 1 Pr s 92 -1.818467 1 Pr fxxx
Vector 55 Occ=0.000000D+00 E= 7.332834D-01
MO Center= -5.2D-02, 2.7D-03, -1.7D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.428695 1 Pr fxxz 58 0.826626 1 Pr dxz
93 0.673496 1 Pr fxxy 129 -0.653993 2 N pz
28 -0.604725 1 Pr pz 64 -0.596572 1 Pr fxxz
25 -0.592920 1 Pr pz 89 0.470566 1 Pr fyyz
91 0.463389 1 Pr fzzz 22 -0.322305 1 Pr pz
Vector 56 Occ=0.000000D+00 E= 7.336556D-01
MO Center= -5.3D-02, -1.5D-03, 5.7D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.450447 1 Pr fxxy 57 0.825276 1 Pr dxy
94 -0.670852 1 Pr fxxz 128 -0.655347 2 N py
27 -0.641469 1 Pr py 24 -0.605238 1 Pr py
63 -0.596387 1 Pr fxxy 88 0.481696 1 Pr fyyy
90 0.462050 1 Pr fyzz 21 -0.331765 1 Pr py
Vector 57 Occ=0.000000D+00 E= 7.654651D-01
MO Center= 4.4D-01, 7.6D-05, 7.4D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 8.589012 1 Pr py 98 -5.688998 1 Pr fyyy
100 -5.680822 1 Pr fyzz 93 -5.388365 1 Pr fxxy
24 3.095920 1 Pr py 83 -2.822333 1 Pr fxxy
88 -2.770065 1 Pr fyyy 90 -2.772869 1 Pr fyzz
21 2.260047 1 Pr py 18 -1.634806 1 Pr py
Vector 58 Occ=0.000000D+00 E= 7.658931D-01
MO Center= 4.4D-01, -1.6D-04, -1.4D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 8.571339 1 Pr pz 99 -5.674502 1 Pr fyyz
101 -5.676965 1 Pr fzzz 94 -5.392228 1 Pr fxxz
25 3.099295 1 Pr pz 84 -2.819277 1 Pr fxxz
89 -2.768768 1 Pr fyyz 91 -2.769156 1 Pr fzzz
22 2.257062 1 Pr pz 19 -1.634253 1 Pr pz
Vector 59 Occ=0.000000D+00 E= 8.067749D-01
MO Center= 1.1D+00, -5.5D-07, -1.4D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.521279 2 N s 127 -3.049217 2 N px
95 -2.189562 1 Pr fxyy 97 -2.195494 1 Pr fxzz
92 -1.957560 1 Pr fxxx 122 -1.815034 2 N s
9 1.644390 1 Pr s 102 -1.243539 1 Pr gxxxx
130 -1.238780 2 N s 26 1.229131 1 Pr px
Vector 60 Occ=0.000000D+00 E= 8.191326D-01
MO Center= 1.2D+00, 3.5D-05, -3.3D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 5.204483 1 Pr py 98 -3.300831 1 Pr fyyy
100 -3.299311 1 Pr fyzz 93 -2.563371 1 Pr fxxy
128 -1.737566 2 N py 24 1.530934 1 Pr py
83 -1.511909 1 Pr fxxy 88 -1.472928 1 Pr fyyy
90 -1.474236 1 Pr fyzz 21 1.200452 1 Pr py
Vector 61 Occ=0.000000D+00 E= 8.192676D-01
MO Center= 1.2D+00, 1.0D-04, 4.2D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 5.239508 1 Pr pz 99 -3.324551 1 Pr fyyz
101 -3.324679 1 Pr fzzz 94 -2.588469 1 Pr fxxz
129 -1.733874 2 N pz 25 1.547830 1 Pr pz
84 -1.524814 1 Pr fxxz 89 -1.485569 1 Pr fyyz
91 -1.486044 1 Pr fzzz 22 1.209989 1 Pr pz
Vector 62 Occ=0.000000D+00 E= 9.778970D-01
MO Center= 1.2D-01, -6.9D-05, -9.5D-05, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 21.889668 1 Pr px 95 -10.717214 1 Pr fxyy
97 -10.724810 1 Pr fxzz 130 -8.258905 2 N s
92 -8.131780 1 Pr fxxx 126 -6.159668 2 N s
56 4.800195 1 Pr dxx 9 3.512087 1 Pr s
82 -3.407507 1 Pr fxxx 85 -3.383354 1 Pr fxyy
Vector 63 Occ=0.000000D+00 E= 1.035478D+00
MO Center= -3.5D-01, -9.4D-08, -3.6D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 3.914668 1 Pr fxxx 126 -3.549557 2 N s
23 -2.304291 1 Pr px 85 1.600856 1 Pr fxyy
87 1.608048 1 Pr fxzz 56 1.501463 1 Pr dxx
26 -1.471110 1 Pr px 105 1.272956 1 Pr gxxyy
107 1.259220 1 Pr gxxzz 82 1.235986 1 Pr fxxx
Vector 64 Occ=0.000000D+00 E= 1.091825D+00
MO Center= 1.1D+00, -2.4D-04, 2.1D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -1.190110 1 Pr gxxzz 105 1.175632 1 Pr gxxyy
97 0.794023 1 Pr fxzz 143 0.770735 2 N dyy
145 -0.774019 2 N dzz 95 -0.755741 1 Pr fxyy
53 -0.171909 1 Pr dyy 55 0.172179 1 Pr dzz
106 0.152986 1 Pr gxxyz 59 -0.127850 1 Pr dyy
Vector 65 Occ=0.000000D+00 E= 1.092083D+00
MO Center= 1.1D+00, 2.1D-04, -2.0D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.367831 1 Pr gxxyz 96 -1.553961 1 Pr fxyz
144 1.544617 2 N dyz 54 -0.345756 1 Pr dyz
60 -0.255455 1 Pr dyz 66 0.247304 1 Pr fxyz
115 -0.114515 1 Pr gyzzz 113 -0.108687 1 Pr gyyyz
76 0.094646 1 Pr fxyz 86 0.084903 1 Pr fxyz
Vector 66 Occ=0.000000D+00 E= 1.334949D+00
MO Center= 7.4D-01, 4.1D-05, 6.9D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.151230 1 Pr fxxy 103 -1.970948 1 Pr gxxxy
141 1.623913 2 N dxy 51 1.519475 1 Pr dxy
128 -0.838650 2 N py 57 0.720446 1 Pr dxy
24 -0.559856 1 Pr py 27 -0.430879 1 Pr py
88 0.403871 1 Pr fyyy 90 0.405198 1 Pr fyzz
Vector 67 Occ=0.000000D+00 E= 1.335516D+00
MO Center= 7.4D-01, -3.3D-05, -6.1D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.151847 1 Pr fxxz 104 -1.954739 1 Pr gxxxz
142 1.624685 2 N dxz 52 1.500871 1 Pr dxz
129 -0.839392 2 N pz 58 0.715758 1 Pr dxz
25 -0.558814 1 Pr pz 28 -0.430703 1 Pr pz
89 0.403576 1 Pr fyyz 91 0.403933 1 Pr fzzz
Vector 68 Occ=0.000000D+00 E= 1.461811D+00
MO Center= -1.6D-01, 2.6D-04, 1.9D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.949893 1 Pr gyyyz 115 -2.962169 1 Pr gyzzz
114 -0.112049 1 Pr gyyzz 109 0.092044 1 Pr gxyyz
110 -0.061046 1 Pr gxyzz 93 0.050335 1 Pr fxxy
141 0.037933 2 N dxy 111 -0.031465 1 Pr gxzzz
106 0.025841 1 Pr gxxyz
Vector 69 Occ=0.000000D+00 E= 1.461875D+00
MO Center= -1.6D-01, 2.4D-04, 4.9D-05, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.278827 1 Pr gyyzz 116 -0.830300 1 Pr gzzzz
112 -0.801922 1 Pr gyyyy 8 -0.510964 1 Pr s
55 0.267194 1 Pr dzz 50 0.265049 1 Pr dxx
53 0.234626 1 Pr dyy 7 -0.199042 1 Pr s
107 -0.178790 1 Pr gxxzz 105 -0.167591 1 Pr gxxyy
Vector 70 Occ=0.000000D+00 E= 1.464515D+00
MO Center= -1.5D-01, 2.0D-04, 1.5D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 6.273298 1 Pr gxyzz 108 -2.062087 1 Pr gxyyy
109 0.501027 1 Pr gxyyz 115 -0.188087 1 Pr gyzzz
54 0.186693 1 Pr dyz 111 -0.166526 1 Pr gxzzz
113 -0.139125 1 Pr gyyyz 114 -0.070292 1 Pr gyyzz
106 -0.068630 1 Pr gxxyz 48 -0.031368 1 Pr dyz
Vector 71 Occ=0.000000D+00 E= 1.465135D+00
MO Center= -1.5D-01, -7.0D-04, -2.0D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.258771 1 Pr gxyyz 111 -2.076910 1 Pr gxzzz
110 -0.503996 1 Pr gxyzz 108 0.162202 1 Pr gxyyy
53 -0.098469 1 Pr dyy 55 0.088855 1 Pr dzz
112 0.086637 1 Pr gyyyy 116 -0.079088 1 Pr gzzzz
115 0.074052 1 Pr gyzzz 107 -0.040967 1 Pr gxxzz
Vector 72 Occ=0.000000D+00 E= 1.563327D+00
MO Center= -1.4D-01, -6.3D-04, 9.0D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.082276 1 Pr dyy 55 -4.036178 1 Pr dzz
112 -3.350624 1 Pr gyyyy 116 3.302563 1 Pr gzzzz
54 2.968193 1 Pr dyz 113 -2.432433 1 Pr gyyyz
115 -2.426776 1 Pr gyzzz 107 1.860207 1 Pr gxxzz
105 -1.773447 1 Pr gxxyy 106 -1.343852 1 Pr gxxyz
Vector 73 Occ=0.000000D+00 E= 1.563416D+00
MO Center= -1.4D-01, 7.6D-04, -9.2D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.148522 1 Pr dyz 113 -6.673189 1 Pr gyyyz
115 -6.662134 1 Pr gyzzz 106 -3.702272 1 Pr gxxyz
53 -1.486153 1 Pr dyy 55 1.477037 1 Pr dzz
48 -1.238073 1 Pr dyz 112 1.219172 1 Pr gyyyy
116 -1.208337 1 Pr gzzzz 60 0.898426 1 Pr dyz
Vector 74 Occ=0.000000D+00 E= 1.586284D+00
MO Center= -1.5D-01, 4.5D-04, 1.7D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.002728 1 Pr dxy 108 -7.464063 1 Pr gxyyy
110 -7.451839 1 Pr gxyzz 103 -4.408140 1 Pr gxxxy
57 1.435488 1 Pr dxy 45 -1.198191 1 Pr dxy
52 0.809661 1 Pr dxz 109 -0.754548 1 Pr gxyyz
111 -0.755016 1 Pr gxzzz 33 -0.566276 1 Pr dxy
Vector 75 Occ=0.000000D+00 E= 1.587896D+00
MO Center= -1.5D-01, -3.9D-04, -2.4D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.003000 1 Pr dxz 109 -7.446389 1 Pr gxyyz
111 -7.462397 1 Pr gxzzz 104 -4.399427 1 Pr gxxxz
58 1.435668 1 Pr dxz 46 -1.199213 1 Pr dxz
51 -0.810367 1 Pr dxy 108 0.755063 1 Pr gxyyy
110 0.755497 1 Pr gxyzz 34 -0.565383 1 Pr dxz
Vector 76 Occ=0.000000D+00 E= 1.589634D+00
MO Center= 1.6D-01, -1.0D-04, 3.4D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.323520 1 Pr dxx 114 3.162593 1 Pr gyyzz
105 -2.805265 1 Pr gxxyy 107 -2.698455 1 Pr gxxzz
55 -1.718221 1 Pr dzz 92 1.678372 1 Pr fxxx
130 -1.663092 2 N s 116 1.644267 1 Pr gzzzz
53 -1.579680 1 Pr dyy 112 1.538976 1 Pr gyyyy
Vector 77 Occ=0.000000D+00 E= 1.615207D+00
MO Center= 2.4D-01, -2.2D-04, 3.2D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -4.521677 1 Pr gxxzz 105 4.493171 1 Pr gxxyy
53 -1.953931 1 Pr dyy 55 1.938617 1 Pr dzz
112 1.007350 1 Pr gyyyy 116 -0.989588 1 Pr gzzzz
106 0.603507 1 Pr gxxyz 145 0.496910 2 N dzz
143 -0.485859 2 N dyy 97 -0.353160 1 Pr fxzz
Vector 78 Occ=0.000000D+00 E= 1.615351D+00
MO Center= 2.4D-01, 2.8D-04, -3.0D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 8.984840 1 Pr gxxyz 54 -3.824052 1 Pr dyz
115 1.953642 1 Pr gyzzz 113 1.929612 1 Pr gyyyz
144 -0.985668 2 N dyz 96 0.699450 1 Pr fxyz
48 0.588517 1 Pr dyz 105 -0.300700 1 Pr gxxyy
107 0.300560 1 Pr gxxzz 60 -0.268162 1 Pr dyz
Vector 79 Occ=0.000000D+00 E= 1.756304D+00
MO Center= 7.9D-01, -2.2D-05, 5.7D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.467172 2 N s 127 -4.953929 2 N px
9 4.527513 1 Pr s 102 -3.308370 1 Pr gxxxx
107 -3.214728 1 Pr gxxzz 56 -3.193128 1 Pr dxx
105 -3.196214 1 Pr gxxyy 92 -3.125142 1 Pr fxxx
122 -2.302630 2 N s 53 -1.979563 1 Pr dyy
Vector 80 Occ=0.000000D+00 E= 1.947756D+00
MO Center= -1.7D-01, -2.9D-05, -5.2D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.280736 1 Pr py 27 9.060172 1 Pr py
93 -8.040427 1 Pr fxxy 83 -7.899474 1 Pr fxxy
88 -7.920992 1 Pr fyyy 90 -7.916540 1 Pr fyzz
98 -7.908941 1 Pr fyyy 100 -7.910547 1 Pr fyzz
18 -4.885513 1 Pr py 21 3.593993 1 Pr py
Vector 81 Occ=0.000000D+00 E= 1.948868D+00
MO Center= -1.7D-01, 1.5D-05, -2.1D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 14.287546 1 Pr pz 28 9.057044 1 Pr pz
94 -8.044001 1 Pr fxxz 84 -7.900645 1 Pr fxxz
89 -7.925874 1 Pr fyyz 91 -7.926057 1 Pr fzzz
99 -7.907382 1 Pr fyyz 101 -7.907339 1 Pr fzzz
19 -4.887884 1 Pr pz 22 3.598586 1 Pr pz
Vector 82 Occ=0.000000D+00 E= 2.051327D+00
MO Center= 7.5D-01, 2.0D-03, 2.2D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 8.044266 1 Pr gxxxy 51 -5.151322 1 Pr dxy
93 2.605193 1 Pr fxxy 141 2.462579 2 N dxy
108 2.288833 1 Pr gxyyy 110 2.282830 1 Pr gxyzz
128 -1.446588 2 N py 45 0.921514 1 Pr dxy
104 0.745192 1 Pr gxxxz 24 0.716683 1 Pr py
Vector 83 Occ=0.000000D+00 E= 2.052288D+00
MO Center= 7.5D-01, -6.9D-04, 1.0D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 8.057189 1 Pr gxxxz 52 -5.175924 1 Pr dxz
94 2.597931 1 Pr fxxz 142 2.460036 2 N dxz
109 2.308745 1 Pr gxyyz 111 2.305183 1 Pr gxzzz
129 -1.445149 2 N pz 46 0.925870 1 Pr dxz
103 -0.746531 1 Pr gxxxy 25 0.722395 1 Pr pz
Vector 84 Occ=0.000000D+00 E= 2.057877D+00
MO Center= 1.3D+00, -1.1D-03, -2.6D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.096621 2 N s 102 3.355850 1 Pr gxxxx
140 -3.022428 2 N dxx 143 -2.801851 2 N dyy
145 -2.802930 2 N dzz 130 -2.651117 2 N s
92 2.636584 1 Pr fxxx 122 -2.576472 2 N s
50 -2.224229 1 Pr dxx 114 -1.668024 1 Pr gyyzz
Vector 85 Occ=0.000000D+00 E= 2.129870D+00
MO Center= 6.6D-02, -4.7D-06, 1.1D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 17.996335 1 Pr px 23 14.723389 1 Pr px
95 -11.942395 1 Pr fxyy 97 -11.926914 1 Pr fxzz
92 -10.388102 1 Pr fxxx 82 -8.815934 1 Pr fxxx
85 -8.165414 1 Pr fxyy 87 -8.192899 1 Pr fxzz
130 -5.540745 2 N s 17 -5.149292 1 Pr px
Vector 86 Occ=0.000000D+00 E= 2.210343D+00
MO Center= -1.6D-01, 4.8D-03, 1.9D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.984892 1 Pr fxyz 90 2.481310 1 Pr fyzz
96 -1.590176 1 Pr fxyz 100 -1.258949 1 Pr fyzz
66 -0.974059 1 Pr fxyz 70 -0.823240 1 Pr fyzz
76 -0.795946 1 Pr fxyz 88 -0.735842 1 Pr fyyy
80 -0.682250 1 Pr fyzz 85 -0.504821 1 Pr fxyy
Vector 87 Occ=0.000000D+00 E= 2.211948D+00
MO Center= -1.6D-01, -5.6D-03, -4.2D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.126084 1 Pr fyyz 85 -1.900778 1 Pr fxyy
87 1.522508 1 Pr fxzz 97 -1.164830 1 Pr fxzz
99 -1.025676 1 Pr fyyz 86 -0.908566 1 Pr fxyz
91 -0.772366 1 Pr fzzz 69 -0.708513 1 Pr fyyz
95 0.657839 1 Pr fxyy 126 -0.635633 2 N s
Vector 88 Occ=0.000000D+00 E= 2.214050D+00
MO Center= 5.3D-01, 1.8D-04, 7.5D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.792512 2 N s 26 -5.021692 1 Pr px
23 -4.767879 1 Pr px 102 -4.429906 1 Pr gxxxx
95 3.511486 1 Pr fxyy 97 3.397201 1 Pr fxzz
9 3.287993 1 Pr s 114 3.153965 1 Pr gyyzz
50 2.767751 1 Pr dxx 53 -2.590589 1 Pr dyy
Vector 89 Occ=0.000000D+00 E= 2.252455D+00
MO Center= -1.7D-01, -3.1D-04, 9.7D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.246111 1 Pr fyyz 85 1.879371 1 Pr fxyy
87 -1.733990 1 Pr fxzz 99 -1.135015 1 Pr fyyz
97 0.959516 1 Pr fxzz 95 -0.935023 1 Pr fxyy
69 -0.758898 1 Pr fyyz 79 -0.655025 1 Pr fyyz
91 -0.653637 1 Pr fzzz 65 -0.605102 1 Pr fxyy
Vector 90 Occ=0.000000D+00 E= 2.253623D+00
MO Center= -1.7D-01, 7.0D-04, -9.0D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.987237 1 Pr fxyz 96 -2.089274 1 Pr fxyz
90 -1.850144 1 Pr fyzz 66 -1.324796 1 Pr fxyz
76 -1.129410 1 Pr fxyz 100 0.863840 1 Pr fyzz
88 0.705274 1 Pr fyyy 70 0.625010 1 Pr fyzz
80 0.541087 1 Pr fyzz 98 -0.385362 1 Pr fyyy
Vector 91 Occ=0.000000D+00 E= 2.304320D+00
MO Center= -2.3D-01, 1.0D-03, -4.6D-03, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.416194 1 Pr fxxz 94 -2.339621 1 Pr fxxz
104 -1.537994 1 Pr gxxxz 64 -1.035590 1 Pr fxxz
74 -0.869934 1 Pr fxxz 101 0.793393 1 Pr fzzz
99 0.756895 1 Pr fyyz 91 -0.717680 1 Pr fzzz
52 0.694608 1 Pr dxz 89 -0.642409 1 Pr fyyz
Vector 92 Occ=0.000000D+00 E= 2.305386D+00
MO Center= -2.3D-01, -6.0D-04, 5.7D-03, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.396527 1 Pr fxxy 93 -2.343651 1 Pr fxxy
103 -1.522347 1 Pr gxxxy 63 -1.034119 1 Pr fxxy
73 -0.873130 1 Pr fxxy 98 0.777838 1 Pr fyyy
100 0.749622 1 Pr fyzz 88 -0.727203 1 Pr fyyy
51 0.682550 1 Pr dxy 90 -0.669191 1 Pr fyzz
Vector 93 Occ=0.000000D+00 E= 2.473129D+00
MO Center= 3.8D-01, -9.8D-05, -4.7D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.141676 1 Pr px 87 -2.776338 1 Pr fxzz
85 -2.691666 1 Pr fxyy 140 -1.502712 2 N dxx
127 1.372533 2 N px 97 0.981802 1 Pr fxzz
95 0.940287 1 Pr fxyy 126 0.816527 2 N s
92 -0.701002 1 Pr fxxx 26 -0.689009 1 Pr px
Vector 94 Occ=0.000000D+00 E= 2.857558D+00
MO Center= -1.4D-01, -2.0D-05, -2.4D-06, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.803749 1 Pr s 102 -5.634619 1 Pr gxxxx
126 5.457398 2 N s 105 -5.395117 1 Pr gxxyy
107 -5.385450 1 Pr gxxzz 26 -5.019868 1 Pr px
114 -3.879853 1 Pr gyyzz 50 3.391111 1 Pr dxx
44 -3.322569 1 Pr dxx 47 -2.854398 1 Pr dyy
Vector 95 Occ=0.000000D+00 E= 3.899236D+00
MO Center= 1.6D+00, -1.3D-05, -2.0D-05, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 -1.610465 2 N py 103 1.531283 1 Pr gxxxy
120 1.284897 2 N py 51 -0.964605 1 Pr dxy
128 0.739247 2 N py 21 0.560401 1 Pr py
24 0.517328 1 Pr py 88 -0.429398 1 Pr fyyy
90 -0.428493 1 Pr fyzz 93 0.430530 1 Pr fxxy
Vector 96 Occ=0.000000D+00 E= 3.899287D+00
MO Center= 1.6D+00, 4.6D-06, 2.2D-05, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -1.610487 2 N pz 104 1.531769 1 Pr gxxxz
121 1.284896 2 N pz 52 -0.964948 1 Pr dxz
129 0.739173 2 N pz 22 0.554843 1 Pr pz
25 0.510223 1 Pr pz 94 0.433170 1 Pr fxxz
89 -0.423852 1 Pr fyyz 91 -0.423585 1 Pr fzzz
Vector 97 Occ=0.000000D+00 E= 4.160281D+00
MO Center= -1.6D-01, -6.1D-05, -3.8D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 20.430749 1 Pr py 21 18.018787 1 Pr py
83 -16.322694 1 Pr fxxy 88 -16.298247 1 Pr fyyy
90 -16.297456 1 Pr fyzz 18 -10.639295 1 Pr py
98 -6.838429 1 Pr fyyy 100 -6.838582 1 Pr fyzz
27 6.704494 1 Pr py 93 -6.701832 1 Pr fxxy
Vector 98 Occ=0.000000D+00 E= 4.162251D+00
MO Center= -1.6D-01, -5.6D-05, 3.6D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 20.429460 1 Pr pz 22 18.031294 1 Pr pz
84 -16.322957 1 Pr fxxz 89 -16.302253 1 Pr fyyz
91 -16.301673 1 Pr fzzz 19 -10.645416 1 Pr pz
99 -6.836055 1 Pr fyyz 101 -6.836222 1 Pr fzzz
28 6.701965 1 Pr pz 94 -6.700867 1 Pr fxxz
Vector 99 Occ=0.000000D+00 E= 4.239430D+00
MO Center= 2.7D-01, -9.4D-05, -4.0D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 21.509854 1 Pr px 20 17.381041 1 Pr px
82 -16.916222 1 Pr fxxx 85 -16.879835 1 Pr fxyy
87 -16.878150 1 Pr fxzz 26 12.383061 1 Pr px
17 -10.978220 1 Pr px 95 -9.852513 1 Pr fxyy
97 -9.852986 1 Pr fxzz 92 -7.826405 1 Pr fxxx
Vector 100 Occ=0.000000D+00 E= 4.387123D+00
MO Center= -1.6D-01, 1.6D-04, -2.8D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 20.514544 1 Pr dyz 106 -12.579218 1 Pr gxxyz
113 -12.538928 1 Pr gyyyz 115 -12.538501 1 Pr gyzzz
48 -8.283375 1 Pr dyz 42 1.749727 1 Pr dyz
53 -1.732284 1 Pr dyy 55 1.735925 1 Pr dzz
105 1.064550 1 Pr gxxyy 107 -1.062097 1 Pr gxxzz
Vector 101 Occ=0.000000D+00 E= 4.387145D+00
MO Center= -1.6D-01, 1.0D-05, 1.8D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 10.280277 1 Pr dyy 55 -10.236041 1 Pr dzz
107 6.309499 1 Pr gxxzz 105 -6.270662 1 Pr gxxyy
112 -6.282330 1 Pr gyyyy 116 6.257641 1 Pr gzzzz
47 -4.147311 1 Pr dyy 49 4.136445 1 Pr dzz
54 3.468487 1 Pr dyz 106 -2.126809 1 Pr gxxyz
Vector 102 Occ=0.000000D+00 E= 4.430383D+00
MO Center= -1.2D-01, 4.9D-04, 2.7D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.288305 1 Pr dxy 103 -13.473269 1 Pr gxxxy
108 -12.999526 1 Pr gxyyy 110 -12.999526 1 Pr gxyzz
45 -8.477657 1 Pr dxy 52 1.801712 1 Pr dxz
39 1.772474 1 Pr dxy 104 -1.140274 1 Pr gxxxz
109 -1.100204 1 Pr gxyyz 111 -1.100203 1 Pr gxzzz
Vector 103 Occ=0.000000D+00 E= 4.434136D+00
MO Center= -1.2D-01, -9.3D-05, 2.4D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 21.287501 1 Pr dxz 104 -13.470599 1 Pr gxxxz
109 -12.998150 1 Pr gxyyz 111 -12.998006 1 Pr gxzzz
46 -8.480968 1 Pr dxz 51 -1.800616 1 Pr dxy
40 1.775835 1 Pr dxz 103 1.139440 1 Pr gxxxy
108 1.099452 1 Pr gxyyy 110 1.099422 1 Pr gxyzz
Vector 104 Occ=0.000000D+00 E= 4.458097D+00
MO Center= -2.5D-01, -3.3D-04, -3.1D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 11.353454 1 Pr dxx 23 10.516117 1 Pr px
85 -8.187724 1 Pr fxyy 87 -8.184404 1 Pr fxzz
82 -7.970229 1 Pr fxxx 20 7.714816 1 Pr px
102 -7.716978 1 Pr gxxxx 114 6.554329 1 Pr gyyzz
26 5.981312 1 Pr px 55 -5.551538 1 Pr dzz
Vector 105 Occ=0.000000D+00 E= 4.744311D+00
MO Center= 1.3D+00, 8.9D-06, -4.1D-05, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.220531 1 Pr px 123 2.543118 2 N px
102 2.492067 1 Pr gxxxx 140 -1.989070 2 N dxx
126 -1.877011 2 N s 26 1.702337 1 Pr px
127 1.630538 2 N px 95 -1.531401 1 Pr fxyy
97 -1.529242 1 Pr fxzz 92 1.491312 1 Pr fxxx
Vector 106 Occ=0.000000D+00 E= 4.836713D+00
MO Center= 1.7D+00, -6.8D-06, 1.0D-05, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.983316 2 N dyy 139 -0.983133 2 N dzz
143 -0.512246 2 N dyy 145 0.512285 2 N dzz
105 0.287336 1 Pr gxxyy 107 -0.288221 1 Pr gxxzz
95 0.239501 1 Pr fxyy 97 -0.239439 1 Pr fxzz
85 -0.063403 1 Pr fxyy 87 0.062366 1 Pr fxzz
Vector 107 Occ=0.000000D+00 E= 4.836771D+00
MO Center= 1.7D+00, -5.2D-06, -1.1D-05, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.966452 2 N dyz 144 -1.024589 2 N dyz
106 0.575981 1 Pr gxxyz 96 0.479125 1 Pr fxyz
86 -0.126307 1 Pr fxyz 60 0.094863 1 Pr dyz
113 -0.092767 1 Pr gyyyz 115 -0.092744 1 Pr gyzzz
66 0.070404 1 Pr fxyz 76 -0.044324 1 Pr fxyz
Vector 108 Occ=0.000000D+00 E= 4.999664D+00
MO Center= 1.7D+00, 3.8D-06, 1.2D-05, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.808702 1 Pr dxy 103 -2.669186 1 Pr gxxxy
135 2.009279 2 N dxy 108 -1.759028 1 Pr gxyyy
110 -1.759035 1 Pr gxyzz 93 -1.707149 1 Pr fxxy
141 -1.664000 2 N dxy 24 1.550701 1 Pr py
21 1.224424 1 Pr py 83 -1.218730 1 Pr fxxy
Vector 109 Occ=0.000000D+00 E= 4.999739D+00
MO Center= 1.7D+00, 2.5D-06, -1.5D-05, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.825604 1 Pr dxz 104 -2.679740 1 Pr gxxxz
136 2.009096 2 N dxz 109 -1.769268 1 Pr gxyyz
111 -1.769278 1 Pr gxzzz 94 -1.708462 1 Pr fxxz
142 -1.664060 2 N dxz 25 1.554169 1 Pr pz
22 1.228630 1 Pr pz 84 -1.221789 1 Pr fxxz
Vector 110 Occ=0.000000D+00 E= 5.275338D+00
MO Center= 1.3D+00, -3.5D-06, -6.2D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.115783 2 N s 50 4.068804 1 Pr dxx
102 -3.395787 1 Pr gxxxx 114 2.907058 1 Pr gyyzz
53 -2.617934 1 Pr dyy 55 -2.615567 1 Pr dzz
105 -2.316939 1 Pr gxxyy 107 -2.318212 1 Pr gxxzz
20 2.178825 1 Pr px 127 -1.913630 2 N px
Vector 111 Occ=0.000000D+00 E= 6.822124D+00
MO Center= -1.6D-01, 5.3D-04, 3.3D-04, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.183777 1 Pr fxyz 86 -2.707639 1 Pr fxyz
80 2.645579 1 Pr fyzz 66 -2.588253 1 Pr fxyz
90 -1.751248 1 Pr fyzz 70 -1.643554 1 Pr fyzz
96 0.882185 1 Pr fxyz 73 -0.691379 1 Pr fxxy
78 -0.664600 1 Pr fyyy 100 0.543372 1 Pr fyzz
Vector 112 Occ=0.000000D+00 E= 6.823507D+00
MO Center= -1.6D-01, -5.7D-04, -3.4D-04, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.352262 1 Pr fxyy 77 -2.309134 1 Pr fxzz
79 -2.040903 1 Pr fyyz 87 1.528035 1 Pr fxzz
85 -1.488507 1 Pr fxyy 65 -1.451471 1 Pr fxyy
67 1.432960 1 Pr fxzz 89 1.273692 1 Pr fyyz
69 1.264268 1 Pr fyyz 76 1.021180 1 Pr fxyz
Vector 113 Occ=0.000000D+00 E= 6.898316D+00
MO Center= -1.6D-01, -1.1D-05, 1.3D-03, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 2.823611 1 Pr fyyz 89 -1.843329 1 Pr fyyz
69 -1.768714 1 Pr fyyz 76 -1.510734 1 Pr fxyz
74 -1.467663 1 Pr fxxz 75 1.463779 1 Pr fxyy
77 -1.338337 1 Pr fxzz 80 1.143064 1 Pr fyzz
85 -0.991178 1 Pr fxyy 86 0.972477 1 Pr fxyz
Vector 114 Occ=0.000000D+00 E= 6.899113D+00
MO Center= -1.6D-01, 1.7D-04, -1.0D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.299101 1 Pr fxyz 86 -2.123559 1 Pr fxyz
66 -2.061227 1 Pr fxyz 80 -2.062671 1 Pr fyzz
79 1.502555 1 Pr fyyz 70 1.291421 1 Pr fyzz
90 1.276657 1 Pr fyzz 73 -1.202119 1 Pr fxxy
78 1.077811 1 Pr fyyy 89 -0.973828 1 Pr fyyz
Vector 115 Occ=0.000000D+00 E= 6.921215D+00
MO Center= -1.6D-01, -1.7D-05, -1.3D-03, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.487942 1 Pr fxxz 84 -2.244672 1 Pr fxxz
64 -2.145980 1 Pr fxxz 81 -1.146595 1 Pr fzzz
75 1.060603 1 Pr fxyy 77 -1.044587 1 Pr fxzz
94 0.863952 1 Pr fxxz 91 0.824227 1 Pr fzzz
71 0.721680 1 Pr fzzz 85 -0.677114 1 Pr fxyy
Vector 116 Occ=0.000000D+00 E= 6.924984D+00
MO Center= -1.6D-01, -3.4D-05, 1.3D-03, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.569856 1 Pr fxxy 83 -2.267051 1 Pr fxxy
63 -2.195828 1 Pr fxxy 76 2.159337 1 Pr fxyz
86 -1.387603 1 Pr fxyz 66 -1.354267 1 Pr fxyz
80 -1.322373 1 Pr fyzz 90 0.967975 1 Pr fyzz
93 0.890496 1 Pr fxxy 70 0.833744 1 Pr fyzz
Vector 117 Occ=0.000000D+00 E= 7.216343D+00
MO Center= -3.3D-02, -3.9D-05, -2.8D-04, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 3.409554 1 Pr fxzz 85 3.324033 1 Pr fxyy
23 -3.037673 1 Pr px 77 -2.285391 1 Pr fxzz
75 -2.150123 1 Pr fxyy 72 1.809249 1 Pr fxxx
67 1.448219 1 Pr fxzz 65 1.361084 1 Pr fxyy
20 -1.271849 1 Pr px 102 -1.203048 1 Pr gxxxx
Vector 118 Occ=0.000000D+00 E= 7.897715D+00
MO Center= -2.1D-01, -6.1D-05, 2.3D-05, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.533266 1 Pr s 105 -5.217320 1 Pr gxxyy
107 -5.206851 1 Pr gxxzz 44 -4.760733 1 Pr dxx
47 -4.374704 1 Pr dyy 49 -4.364799 1 Pr dzz
114 -4.158601 1 Pr gyyzz 102 -3.556871 1 Pr gxxxx
20 3.247688 1 Pr px 50 3.019098 1 Pr dxx
Vector 119 Occ=0.000000D+00 E= 8.406062D+00
MO Center= -1.6D-01, 7.1D-05, -2.8D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 40.474123 1 Pr py 18 -23.101637 1 Pr py
83 -20.919424 1 Pr fxxy 88 -20.894151 1 Pr fyyy
90 -20.892493 1 Pr fyzz 24 18.426264 1 Pr py
78 -5.156912 1 Pr fyyy 80 -5.159242 1 Pr fyzz
73 -5.128466 1 Pr fxxy 98 -4.985282 1 Pr fyyy
Vector 120 Occ=0.000000D+00 E= 8.409456D+00
MO Center= -1.6D-01, 1.4D-05, -7.1D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 40.470109 1 Pr pz 19 -23.094596 1 Pr pz
84 -20.912900 1 Pr fxxz 89 -20.891937 1 Pr fyyz
91 -20.890489 1 Pr fzzz 25 18.421641 1 Pr pz
74 -5.135270 1 Pr fxxz 79 -5.156714 1 Pr fyyz
81 -5.158665 1 Pr fzzz 99 -4.983243 1 Pr fyyz
Vector 121 Occ=0.000000D+00 E= 8.556160D+00
MO Center= -7.7D-02, -3.1D-05, 7.6D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 42.127895 1 Pr px 17 -24.680214 1 Pr px
82 -22.837294 1 Pr fxxx 85 -22.771200 1 Pr fxyy
87 -22.765775 1 Pr fxzz 23 20.735841 1 Pr px
26 8.961514 1 Pr px 95 -7.324683 1 Pr fxyy
97 -7.326463 1 Pr fxzz 92 -6.783493 1 Pr fxxx
Vector 122 Occ=0.000000D+00 E= 1.109660D+01
MO Center= -1.6D-01, 1.8D-05, 1.8D-05, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 8.510840 1 Pr dyy 55 -8.522527 1 Pr dzz
47 -5.038951 1 Pr dyy 49 5.050956 1 Pr dzz
105 -4.974645 1 Pr gxxyy 107 4.975849 1 Pr gxxzz
112 -4.963817 1 Pr gyyyy 116 4.972118 1 Pr gzzzz
41 3.821165 1 Pr dyy 43 -3.827863 1 Pr dzz
Vector 123 Occ=0.000000D+00 E= 1.109681D+01
MO Center= -1.6D-01, -1.0D-06, -3.8D-05, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 17.002112 1 Pr dyz 48 -10.071479 1 Pr dyz
106 -9.932228 1 Pr gxxyz 113 -9.917674 1 Pr gyyyz
115 -9.917698 1 Pr gyzzz 42 7.635180 1 Pr dyz
36 -3.383751 1 Pr dyz 51 -1.415874 1 Pr dxy
53 1.350133 1 Pr dyy 55 -1.350014 1 Pr dzz
Vector 124 Occ=0.000000D+00 E= 1.111719D+01
MO Center= -1.6D-01, 6.7D-06, 6.6D-05, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.688203 1 Pr dxy 103 -10.562933 1 Pr gxxxy
45 -10.345699 1 Pr dxy 108 -10.331104 1 Pr gxyyy
110 -10.331088 1 Pr gxyzz 39 7.753493 1 Pr dxy
33 -3.418741 1 Pr dxy 52 1.479406 1 Pr dxz
54 1.381920 1 Pr dyz 104 -0.883462 1 Pr gxxxz
Vector 125 Occ=0.000000D+00 E= 1.112465D+01
MO Center= -1.6D-01, -1.3D-05, -5.2D-05, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 17.712755 1 Pr dxz 104 -10.577429 1 Pr gxxxz
46 -10.361017 1 Pr dxz 109 -10.345355 1 Pr gxyyz
111 -10.345351 1 Pr gxzzz 40 7.766745 1 Pr dxz
34 -3.425592 1 Pr dxz 51 -1.467637 1 Pr dxy
103 0.876421 1 Pr gxxxy 45 0.858489 1 Pr dxy
Vector 126 Occ=0.000000D+00 E= 1.124283D+01
MO Center= -1.5D-01, 6.9D-06, 4.8D-06, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 11.157965 1 Pr dxx 102 -7.061203 1 Pr gxxxx
44 -6.582024 1 Pr dxx 114 6.066534 1 Pr gyyzz
53 -5.390415 1 Pr dyy 55 -5.378530 1 Pr dzz
38 4.614189 1 Pr dxx 105 -3.762719 1 Pr gxxyy
107 -3.769680 1 Pr gxxzz 112 3.036955 1 Pr gyyyy
Vector 127 Occ=0.000000D+00 E= 1.269446D+01
MO Center= 1.7D+00, 5.1D-08, -4.4D-08, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.230818 2 N s 126 5.400891 2 N s
137 -3.211060 2 N dyy 139 -3.211061 2 N dzz
134 -3.193768 2 N dxx 143 -2.333480 2 N dyy
145 -2.333480 2 N dzz 140 -2.232715 2 N dxx
118 -1.855014 2 N s 130 -1.154365 2 N s
Vector 128 Occ=0.000000D+00 E= 1.832320D+01
MO Center= -1.6D-01, 1.1D-06, -3.7D-07, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 23.673661 1 Pr py 73 -17.807413 1 Pr fxxy
78 -17.807879 1 Pr fyyy 80 -17.807952 1 Pr fyzz
21 15.880845 1 Pr py 83 -10.900968 1 Pr fxxy
88 -10.896937 1 Pr fyyy 90 -10.896929 1 Pr fyzz
24 10.032580 1 Pr py 15 9.798515 1 Pr py
Vector 129 Occ=0.000000D+00 E= 1.832831D+01
MO Center= -1.6D-01, 1.9D-07, 5.9D-07, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 23.674658 1 Pr pz 74 -17.804959 1 Pr fxxz
79 -17.806637 1 Pr fyyz 81 -17.806824 1 Pr fzzz
22 15.876170 1 Pr pz 84 -10.898996 1 Pr fxxz
89 -10.894280 1 Pr fyyz 91 -10.894200 1 Pr fzzz
25 10.030277 1 Pr pz 16 9.798241 1 Pr pz
Vector 130 Occ=0.000000D+00 E= 1.842661D+01
MO Center= -1.6D-01, -1.4D-07, 6.7D-07, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 22.799400 1 Pr px 72 -18.143171 1 Pr fxxx
75 -18.144949 1 Pr fxyy 77 -18.143851 1 Pr fxzz
20 17.486424 1 Pr px 82 -12.293741 1 Pr fxxx
85 -12.284317 1 Pr fxyy 87 -12.284950 1 Pr fxzz
23 11.547479 1 Pr px 14 9.908349 1 Pr px
Vector 131 Occ=0.000000D+00 E= 2.454653D+01
MO Center= -1.5D-01, 2.5D-07, -6.1D-07, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 31.736445 1 Pr s 4 -21.515660 1 Pr s
32 -12.178800 1 Pr dxx 35 -12.138750 1 Pr dyy
37 -12.138644 1 Pr dzz 3 10.645840 1 Pr s
8 6.027535 1 Pr s 7 4.263564 1 Pr s
2 -4.165437 1 Pr s 44 -4.111980 1 Pr dxx
Vector 132 Occ=0.000000D+00 E= 4.944232D+01
MO Center= 1.7D+00, 4.9D-09, -4.0D-10, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.901302 2 N s 122 5.410457 2 N s
118 -4.331093 2 N s 117 2.612802 2 N s
137 -2.472591 2 N dyy 139 -2.472591 2 N dzz
134 -2.448397 2 N dxx 143 -2.356755 2 N dyy
145 -2.356756 2 N dzz 140 -2.312452 2 N dxx
Vector 133 Occ=0.000000D+00 E= 6.235609D+01
MO Center= -1.6D-01, 2.5D-08, -1.2D-07, r^2= 9.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 22.884290 1 Pr pz 74 -10.475590 1 Pr fxxz
79 -10.476385 1 Pr fyyz 81 -10.476174 1 Pr fzzz
16 8.532987 1 Pr pz 25 3.235477 1 Pr pz
13 3.089940 1 Pr pz 84 -2.655858 1 Pr fxxz
89 -2.653916 1 Pr fyyz 91 -2.654025 1 Pr fzzz
Vector 134 Occ=0.000000D+00 E= 6.235977D+01
MO Center= -1.6D-01, 1.2D-06, -2.0D-07, r^2= 9.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 22.878285 1 Pr py 73 -10.472468 1 Pr fxxy
78 -10.473921 1 Pr fyyy 80 -10.473736 1 Pr fyzz
15 8.535154 1 Pr py 24 3.235383 1 Pr py
12 3.089960 1 Pr py 83 -2.656289 1 Pr fxxy
88 -2.653994 1 Pr fyyy 90 -2.654091 1 Pr fyzz
Vector 135 Occ=0.000000D+00 E= 6.242249D+01
MO Center= -1.6D-01, -6.5D-07, 2.9D-07, r^2= 9.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 22.646050 1 Pr px 72 -10.609479 1 Pr fxxx
75 -10.608134 1 Pr fxyy 77 -10.608595 1 Pr fxzz
14 8.593283 1 Pr px 23 3.763751 1 Pr px
82 -3.135315 1 Pr fxxx 85 -3.132230 1 Pr fxyy
87 -3.131991 1 Pr fxzz 11 3.098415 1 Pr px
Vector 136 Occ=0.000000D+00 E= 8.654379D+01
MO Center= -1.6D-01, -5.5D-07, 3.3D-07, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 35.156179 1 Pr s 4 -28.927570 1 Pr s
3 20.940463 1 Pr s 32 -11.458850 1 Pr dxx
35 -11.443625 1 Pr dyy 37 -11.443518 1 Pr dzz
2 -9.497893 1 Pr s 8 4.273735 1 Pr s
7 4.197584 1 Pr s 44 -2.636532 1 Pr dxx
Vector 137 Occ=0.000000D+00 E= 1.004305D+02
MO Center= -1.6D-01, 2.0D-07, -8.8D-07, r^2= 4.8D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 8.367073 1 Pr s 5 7.681234 1 Pr s
4 -7.073605 1 Pr s 2 -5.039112 1 Pr s
32 -2.251233 1 Pr dxx 35 -2.248930 1 Pr dyy
37 -2.248954 1 Pr dzz 1 1.179182 1 Pr s
6 -1.115739 1 Pr s 8 0.845459 1 Pr s
Vector 138 Occ=0.000000D+00 E= 1.573646D+02
MO Center= -1.6D-01, 1.2D-07, 1.2D-06, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 35.186099 1 Pr pz 16 -25.754886 1 Pr pz
64 -23.400545 1 Pr fxxz 69 -23.400553 1 Pr fyyz
71 -23.400557 1 Pr fzzz 74 -14.914418 1 Pr fxxz
79 -14.914439 1 Pr fyyz 81 -14.914435 1 Pr fzzz
17 -12.572280 1 Pr px 22 -9.277143 1 Pr pz
Vector 139 Occ=0.000000D+00 E= 1.574033D+02
MO Center= -1.6D-01, 9.0D-08, -9.9D-09, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 37.230722 1 Pr py 15 -27.248929 1 Pr py
63 -24.758668 1 Pr fxxy 68 -24.758601 1 Pr fyyy
70 -24.758654 1 Pr fyzz 73 -15.781064 1 Pr fxxy
78 -15.781151 1 Pr fyyy 80 -15.781108 1 Pr fyzz
21 -9.815745 1 Pr py 19 -4.150403 1 Pr pz
Vector 140 Occ=0.000000D+00 E= 1.574127D+02
MO Center= -1.6D-01, -2.5D-07, -9.7D-07, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 35.283754 1 Pr px 14 -25.824026 1 Pr px
62 -23.466544 1 Pr fxxx 65 -23.466530 1 Pr fxyy
67 -23.466494 1 Pr fxzz 72 -14.963681 1 Pr fxxx
75 -14.963777 1 Pr fxyy 77 -14.963806 1 Pr fxzz
19 12.312877 1 Pr pz 20 -9.286485 1 Pr px
Vector 141 Occ=0.000000D+00 E= 2.467139D+02
MO Center= -1.6D-01, -9.7D-08, 2.9D-07, r^2= 3.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 21.421404 1 Pr s 5 21.364273 1 Pr s
4 -19.248109 1 Pr s 2 -11.835219 1 Pr s
32 -6.464994 1 Pr dxx 35 -6.457213 1 Pr dyy
37 -6.457224 1 Pr dzz 6 -2.708053 1 Pr s
8 2.555839 1 Pr s 7 2.380110 1 Pr s
Vector 142 Occ=0.000000D+00 E= 4.775179D+02
MO Center= -1.6D-01, -1.4D-08, 6.7D-08, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 22.942205 1 Pr s 5 17.098826 1 Pr s
2 -16.737024 1 Pr s 4 -15.768049 1 Pr s
32 -4.905116 1 Pr dxx 35 -4.899161 1 Pr dyy
37 -4.899155 1 Pr dzz 6 -3.186881 1 Pr s
8 2.090550 1 Pr s 7 1.799691 1 Pr s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.428212D+01
MO Center= 1.7D+00, -6.2D-09, -4.3D-09, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.559200 2 N s 118 0.458594 2 N s
126 0.037030 2 N s
Vector 2 Occ=1.000000D+00 E=-1.153143D+01
MO Center= -1.6D-01, 7.5D-06, -1.0D-06, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.106222 1 Pr s 4 -1.001484 1 Pr s
3 0.573538 1 Pr s 2 -0.201201 1 Pr s
7 0.162818 1 Pr s 6 0.081417 1 Pr s
8 0.073857 1 Pr s 53 -0.053165 1 Pr dyy
55 -0.053423 1 Pr dzz 50 -0.049447 1 Pr dxx
Vector 3 Occ=1.000000D+00 E=-8.278960D+00
MO Center= -1.6D-01, -1.0D-06, 3.4D-05, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.703239 1 Pr px 11 0.312548 1 Pr px
17 -0.105848 1 Pr px
Vector 4 Occ=1.000000D+00 E=-8.247265D+00
MO Center= -1.6D-01, 4.7D-06, 3.8D-05, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.701586 1 Pr py 12 0.311472 1 Pr py
18 -0.100092 1 Pr py 16 0.063454 1 Pr pz
13 0.028175 1 Pr pz
Vector 5 Occ=1.000000D+00 E=-8.232364D+00
MO Center= -1.6D-01, -3.4D-06, -7.2D-05, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.701320 1 Pr pz 13 0.311340 1 Pr pz
19 -0.100020 1 Pr pz 15 -0.063428 1 Pr py
12 -0.028154 1 Pr py
Vector 6 Occ=1.000000D+00 E=-4.362823D+00
MO Center= -1.6D-01, -1.4D-05, 3.1D-05, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.578306 1 Pr dxx 35 -0.404856 1 Pr dyy
38 0.364509 1 Pr dxx 41 -0.255043 1 Pr dyy
37 -0.171503 1 Pr dzz 44 0.135024 1 Pr dxx
43 -0.108368 1 Pr dzz 47 -0.093442 1 Pr dyy
49 -0.039441 1 Pr dzz 36 -0.036597 1 Pr dyz
Vector 7 Occ=1.000000D+00 E=-4.329300D+00
MO Center= -1.6D-01, 3.8D-05, 1.1D-04, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.992583 1 Pr dxz 40 0.624111 1 Pr dxz
46 0.232289 1 Pr dxz 37 -0.151215 1 Pr dzz
35 0.098130 1 Pr dyy 43 -0.095112 1 Pr dzz
41 0.061636 1 Pr dyy 32 0.053311 1 Pr dxx
33 -0.039310 1 Pr dxy 36 -0.036769 1 Pr dyz
Vector 8 Occ=1.000000D+00 E=-4.324747D+00
MO Center= -1.6D-01, -2.5D-05, -1.9D-04, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.976000 1 Pr dxy 39 0.613392 1 Pr dxy
36 0.322325 1 Pr dyz 45 0.228730 1 Pr dxy
42 0.202570 1 Pr dyz 48 0.075513 1 Pr dyz
34 0.045758 1 Pr dxz 40 0.028750 1 Pr dxz
Vector 9 Occ=1.000000D+00 E=-4.309521D+00
MO Center= -1.6D-01, -4.6D-05, 1.2D-04, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.968446 1 Pr dyz 42 0.608250 1 Pr dyz
33 -0.320253 1 Pr dxy 48 0.228001 1 Pr dyz
39 -0.201143 1 Pr dxy 45 -0.075427 1 Pr dxy
35 -0.064708 1 Pr dyy 37 0.057287 1 Pr dzz
34 0.052637 1 Pr dxz 41 -0.040647 1 Pr dyy
Vector 10 Occ=1.000000D+00 E=-4.305455D+00
MO Center= -1.6D-01, 3.7D-05, -6.5D-05, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.544365 1 Pr dzz 35 -0.418177 1 Pr dyy
43 0.342052 1 Pr dzz 41 -0.262391 1 Pr dyy
34 0.259686 1 Pr dxz 40 0.163115 1 Pr dxz
49 0.128188 1 Pr dzz 32 -0.127093 1 Pr dxx
36 -0.117542 1 Pr dyz 47 -0.098730 1 Pr dyy
Vector 11 Occ=1.000000D+00 E=-1.561676D+00
MO Center= -1.5D-01, -1.2D-04, 3.5D-05, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.758199 1 Pr s 4 -0.529247 1 Pr s
8 -0.353113 1 Pr s 3 0.269925 1 Pr s
44 -0.196724 1 Pr dxx 47 -0.190268 1 Pr dyy
49 -0.188370 1 Pr dzz 50 -0.184099 1 Pr dxx
53 -0.178761 1 Pr dyy 55 -0.175707 1 Pr dzz
Vector 12 Occ=1.000000D+00 E=-9.108084D-01
MO Center= 2.2D-01, -6.9D-05, 1.8D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.447933 1 Pr px 20 0.374198 1 Pr px
14 0.364735 1 Pr px 122 0.233491 2 N s
11 0.129052 1 Pr px 126 0.127259 2 N s
26 0.095322 1 Pr px 17 0.087785 1 Pr px
118 -0.084172 2 N s 123 -0.065953 2 N px
Vector 13 Occ=1.000000D+00 E=-8.220619D-01
MO Center= -1.6D-01, -1.8D-04, -1.0D-03, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.544712 1 Pr py 21 0.454649 1 Pr py
15 0.424416 1 Pr py 12 0.149638 1 Pr py
27 0.108616 1 Pr py 18 0.097794 1 Pr py
25 0.048408 1 Pr pz 22 0.040420 1 Pr pz
16 0.037721 1 Pr pz 80 -0.029455 1 Pr fyzz
Vector 14 Occ=1.000000D+00 E=-8.167336D-01
MO Center= -1.6D-01, 1.9D-04, 8.7D-04, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.545729 1 Pr pz 22 0.453224 1 Pr pz
16 0.423065 1 Pr pz 13 0.149214 1 Pr pz
28 0.110322 1 Pr pz 19 0.096133 1 Pr pz
24 -0.048510 1 Pr py 21 -0.040272 1 Pr py
15 -0.037603 1 Pr py 81 -0.029539 1 Pr fzzz
Vector 15 Occ=1.000000D+00 E=-5.672898D-01
MO Center= 1.2D+00, -1.1D-04, -4.7D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.504773 2 N s 126 0.452028 2 N s
23 -0.289814 1 Pr px 20 -0.248523 1 Pr px
14 -0.222526 1 Pr px 118 -0.174732 2 N s
50 0.118680 1 Pr dxx 117 -0.113094 2 N s
5 0.110076 1 Pr s 53 -0.100421 1 Pr dyy
Vector 16 Occ=1.000000D+00 E=-2.528103D-01
MO Center= 1.4D+00, -2.8D-04, 2.6D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.419204 1 Pr dxy 124 0.346217 2 N py
128 0.343259 2 N py 120 0.239173 2 N py
63 0.213847 1 Pr fxxy 57 0.184032 1 Pr dxy
83 0.150268 1 Pr fxxy 73 0.144338 1 Pr fxxy
33 -0.121793 1 Pr dxy 132 0.119399 2 N py
Vector 17 Occ=1.000000D+00 E=-2.526328D-01
MO Center= 1.4D+00, -9.8D-05, -1.3D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.422859 1 Pr dxz 125 0.346333 2 N pz
129 0.343438 2 N pz 121 0.239238 2 N pz
64 0.208024 1 Pr fxxz 58 0.185118 1 Pr dxz
84 0.146386 1 Pr fxxz 74 0.140063 1 Pr fxxz
34 -0.122624 1 Pr dxz 133 0.119492 2 N pz
Vector 18 Occ=0.000000D+00 E=-1.350491D-01
MO Center= 1.2D+00, 4.3D-04, -2.6D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.385841 1 Pr dxx 127 -0.318354 2 N px
123 -0.311029 2 N px 53 -0.244314 1 Pr dyy
55 -0.229109 1 Pr dzz 119 -0.217283 2 N px
65 -0.192498 1 Pr fxyy 67 -0.186023 1 Pr fxzz
130 -0.185251 2 N s 62 0.130928 1 Pr fxxx
Vector 19 Occ=0.000000D+00 E=-5.908124D-02
MO Center= -4.9D-01, -4.7D-04, 2.2D-05, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.718087 1 Pr s 9 0.246804 1 Pr s
26 -0.226594 1 Pr px 8 -0.214900 1 Pr s
5 0.199753 1 Pr s 50 -0.159921 1 Pr dxx
131 -0.159610 2 N px 4 -0.136910 1 Pr s
126 -0.098656 2 N s 114 0.090742 1 Pr gyyzz
Vector 20 Occ=0.000000D+00 E=-1.261445D-02
MO Center= -3.0D-01, 1.8D-02, -6.4D-03, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.146548 1 Pr fxxy 73 0.758127 1 Pr fxxy
83 0.637359 1 Pr fxxy 51 -0.394292 1 Pr dxy
57 -0.379461 1 Pr dxy 93 0.361326 1 Pr fxxy
68 -0.347099 1 Pr fyyy 66 0.257760 1 Pr fxyz
78 -0.231865 1 Pr fyyy 88 -0.210172 1 Pr fyyy
Vector 21 Occ=0.000000D+00 E=-1.239764D-02
MO Center= -4.5D-01, -2.0D-02, 1.5D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.789690 1 Pr fxyy 67 0.583893 1 Pr fxzz
75 0.518444 1 Pr fxyy 62 -0.459301 1 Pr fxxx
85 0.423784 1 Pr fxyy 9 -0.410367 1 Pr s
130 0.393925 2 N s 126 -0.391322 2 N s
77 0.382119 1 Pr fxzz 72 -0.308998 1 Pr fxxx
Vector 22 Occ=0.000000D+00 E=-1.027020D-02
MO Center= -3.1D-01, -2.1D-03, -1.8D-02, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.130169 1 Pr fxxz 74 0.747781 1 Pr fxxz
84 0.631093 1 Pr fxxz 69 -0.486409 1 Pr fyyz
52 -0.404298 1 Pr dxz 58 -0.390110 1 Pr dxz
94 0.361421 1 Pr fxxz 79 -0.324605 1 Pr fyyz
89 -0.288959 1 Pr fyyz 67 -0.249402 1 Pr fxzz
Vector 23 Occ=0.000000D+00 E=-5.735440D-03
MO Center= -2.5D-01, 7.6D-03, 2.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.055147 1 Pr dyz 60 1.015601 1 Pr dyz
66 -0.443261 1 Pr fxyz 76 -0.292583 1 Pr fxyz
36 -0.273939 1 Pr dyz 86 -0.261663 1 Pr fxyz
96 -0.189661 1 Pr fxyz 115 -0.187404 1 Pr gyzzz
113 -0.182548 1 Pr gyyyz 106 -0.176137 1 Pr gxxyz
Vector 24 Occ=0.000000D+00 E=-4.779161D-03
MO Center= -2.4D-01, -5.7D-03, 6.7D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -0.541405 1 Pr dzz 61 -0.525407 1 Pr dzz
53 0.516592 1 Pr dyy 59 0.493485 1 Pr dyy
67 0.247058 1 Pr fxzz 77 0.162396 1 Pr fxzz
64 0.148839 1 Pr fxxz 69 -0.144160 1 Pr fyyz
87 0.143260 1 Pr fxzz 37 0.140062 1 Pr dzz
Vector 25 Occ=0.000000D+00 E= 3.066975D-03
MO Center= -3.8D-01, 6.0D-03, 1.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.033247 1 Pr py 27 -0.671152 1 Pr py
100 0.341944 1 Pr fyzz 98 0.337418 1 Pr fyyy
57 -0.328951 1 Pr dxy 51 -0.317455 1 Pr dxy
93 0.316090 1 Pr fxxy 24 -0.295644 1 Pr py
21 -0.245806 1 Pr py 90 0.183220 1 Pr fyzz
Vector 26 Occ=0.000000D+00 E= 3.144364D-03
MO Center= -3.7D-01, -6.0D-03, -2.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.033487 1 Pr pz 28 -0.675591 1 Pr pz
99 0.338809 1 Pr fyyz 101 0.339609 1 Pr fzzz
58 -0.329749 1 Pr dxz 52 -0.317641 1 Pr dxz
94 0.317483 1 Pr fxxz 25 -0.296259 1 Pr pz
22 -0.246120 1 Pr pz 91 0.181103 1 Pr fzzz
Vector 27 Occ=0.000000D+00 E= 1.073200D-02
MO Center= -8.8D-02, -7.6D-03, -7.1D-02, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.543668 1 Pr fxyz 76 1.028238 1 Pr fxyz
86 0.871649 1 Pr fxyz 70 -0.770529 1 Pr fyzz
96 0.562826 1 Pr fxyz 80 -0.512021 1 Pr fyzz
90 -0.434338 1 Pr fyzz 100 -0.272926 1 Pr fyzz
60 0.267665 1 Pr dyz 68 0.249530 1 Pr fyyy
Vector 28 Occ=0.000000D+00 E= 1.273825D-02
MO Center= -1.2D-01, 8.2D-03, 6.9D-02, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.857533 1 Pr fyyz 67 -0.773388 1 Pr fxzz
65 0.624480 1 Pr fxyy 79 0.570792 1 Pr fyyz
77 -0.514319 1 Pr fxzz 89 0.489515 1 Pr fyyz
87 -0.436417 1 Pr fxzz 75 0.416886 1 Pr fxyy
85 0.354141 1 Pr fxyy 99 0.317404 1 Pr fyyz
Vector 29 Occ=0.000000D+00 E= 2.074069D-02
MO Center= 7.7D-01, -4.4D-04, 1.4D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.834400 2 N s 29 -1.652429 1 Pr px
9 1.451744 1 Pr s 10 -1.335813 1 Pr s
56 -0.980051 1 Pr dxx 26 -0.531244 1 Pr px
131 -0.462733 2 N px 59 -0.428863 1 Pr dyy
61 -0.414855 1 Pr dzz 50 -0.406649 1 Pr dxx
Vector 30 Occ=0.000000D+00 E= 3.068670D-02
MO Center= -1.4D-01, 7.2D-03, -5.8D-02, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.815702 1 Pr fyyz 65 -0.701567 1 Pr fxyy
67 0.680652 1 Pr fxzz 79 0.542190 1 Pr fyyz
75 -0.468308 1 Pr fxyy 89 0.457025 1 Pr fyyz
77 0.454156 1 Pr fxzz 85 -0.402933 1 Pr fxyy
87 0.389544 1 Pr fxzz 71 -0.335341 1 Pr fzzz
Vector 31 Occ=0.000000D+00 E= 3.209921D-02
MO Center= -4.9D-01, 9.6D-03, 2.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.518175 1 Pr s 10 -1.893005 1 Pr s
59 -1.056181 1 Pr dyy 61 -1.037980 1 Pr dzz
56 -0.987813 1 Pr dxx 66 0.779584 1 Pr fxyz
130 -0.717673 2 N s 70 0.655094 1 Pr fyzz
29 0.636663 1 Pr px 76 0.520437 1 Pr fxyz
Vector 32 Occ=0.000000D+00 E= 3.217913D-02
MO Center= -4.0D-01, -1.3D-02, 3.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 4.687403 1 Pr s 10 -1.606122 1 Pr s
66 -0.920159 1 Pr fxyz 61 -0.893386 1 Pr dzz
59 -0.887558 1 Pr dyy 56 -0.834287 1 Pr dxx
70 -0.765440 1 Pr fyzz 76 -0.614284 1 Pr fxyz
130 -0.612046 2 N s 29 0.544521 1 Pr px
Vector 33 Occ=0.000000D+00 E= 8.592758D-02
MO Center= 1.2D+00, -1.0D-02, 4.7D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 5.883227 1 Pr s 131 2.281766 2 N px
26 2.231098 1 Pr px 130 -2.191645 2 N s
10 -1.995361 1 Pr s 126 -1.047592 2 N s
97 -0.762689 1 Pr fxzz 95 -0.758444 1 Pr fxyy
92 -0.745686 1 Pr fxxx 61 -0.516159 1 Pr dzz
Vector 34 Occ=0.000000D+00 E= 8.943985D-02
MO Center= 2.1D-01, 2.4D-03, -8.1D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.218082 1 Pr dxy 51 0.949366 1 Pr dxy
30 0.776061 1 Pr py 27 -0.686561 1 Pr py
63 0.475620 1 Pr fxxy 132 -0.471257 2 N py
83 0.404546 1 Pr fxxy 93 0.403653 1 Pr fxxy
128 -0.371110 2 N py 73 0.339838 1 Pr fxxy
Vector 35 Occ=0.000000D+00 E= 8.957601D-02
MO Center= 2.1D-01, 6.7D-03, 2.7D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.213516 1 Pr dxz 52 0.947436 1 Pr dxz
31 0.782265 1 Pr pz 28 -0.683060 1 Pr pz
64 0.488101 1 Pr fxxz 133 -0.483310 2 N pz
84 0.411724 1 Pr fxxz 94 0.407071 1 Pr fxxz
129 -0.367075 2 N pz 74 0.348475 1 Pr fxxz
Vector 36 Occ=0.000000D+00 E= 1.217111D-01
MO Center= 1.8D+00, 2.2D-05, 1.7D-04, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.839839 2 N pz 28 -1.304185 1 Pr pz
31 -0.795235 1 Pr pz 94 0.614272 1 Pr fxxz
99 0.539925 1 Pr fyyz 101 0.533516 1 Pr fzzz
129 -0.516560 2 N pz 58 -0.420427 1 Pr dxz
84 0.327588 1 Pr fxxz 52 -0.305626 1 Pr dxz
Vector 37 Occ=0.000000D+00 E= 1.217384D-01
MO Center= 1.8D+00, 4.6D-04, -2.2D-04, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.843573 2 N py 27 -1.298818 1 Pr py
30 -0.800394 1 Pr py 93 0.610508 1 Pr fxxy
98 0.534968 1 Pr fyyy 100 0.526351 1 Pr fyzz
128 -0.514121 2 N py 57 -0.429949 1 Pr dxy
83 0.323697 1 Pr fxxy 51 -0.311200 1 Pr dxy
Vector 38 Occ=0.000000D+00 E= 1.728503D-01
MO Center= 4.5D-01, 1.3D-04, -2.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.678532 2 N s 9 -4.489260 1 Pr s
26 -2.736054 1 Pr px 126 -2.581586 2 N s
29 -2.544157 1 Pr px 131 -2.395347 2 N px
56 -1.229864 1 Pr dxx 95 0.884138 1 Pr fxyy
97 0.883277 1 Pr fxzz 92 0.637152 1 Pr fxxx
Vector 39 Occ=0.000000D+00 E= 1.922605D-01
MO Center= 7.9D-01, -4.0D-04, 4.4D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 11.944585 1 Pr s 59 -4.080275 1 Pr dyy
61 -4.086659 1 Pr dzz 56 -2.671228 1 Pr dxx
10 -1.968910 1 Pr s 26 -1.787659 1 Pr px
131 -1.584174 2 N px 126 -1.539963 2 N s
92 1.234707 1 Pr fxxx 53 -1.058477 1 Pr dyy
Vector 40 Occ=0.000000D+00 E= 2.286683D-01
MO Center= -9.4D-02, 4.6D-05, -1.3D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.385016 1 Pr py 93 -2.764548 1 Pr fxxy
98 -2.731381 1 Pr fyyy 100 -2.734678 1 Pr fyzz
88 -1.227783 1 Pr fyyy 90 -1.231321 1 Pr fyzz
30 -1.184631 1 Pr py 83 -1.172435 1 Pr fxxy
18 -0.786621 1 Pr py 21 0.623390 1 Pr py
Vector 41 Occ=0.000000D+00 E= 2.293962D-01
MO Center= -9.5D-02, 2.7D-04, 1.8D-03, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 6.397488 1 Pr pz 94 -2.769134 1 Pr fxxz
99 -2.735428 1 Pr fyyz 101 -2.742590 1 Pr fzzz
89 -1.230560 1 Pr fyyz 91 -1.232034 1 Pr fzzz
31 -1.184242 1 Pr pz 84 -1.174158 1 Pr fxxz
19 -0.787496 1 Pr pz 22 0.626025 1 Pr pz
Vector 42 Occ=0.000000D+00 E= 2.546409D-01
MO Center= -7.6D-01, 1.4D-04, -1.3D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 16.780203 1 Pr s 56 -4.610007 1 Pr dxx
26 4.022454 1 Pr px 59 -3.749153 1 Pr dyy
61 -3.749135 1 Pr dzz 130 -3.012764 2 N s
10 -2.878795 1 Pr s 131 1.751228 2 N px
92 -1.684063 1 Pr fxxx 126 1.604815 2 N s
Vector 43 Occ=0.000000D+00 E= 3.731499D-01
MO Center= -1.6D-01, -1.6D-04, 2.7D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.910230 1 Pr dyz 113 -1.031073 1 Pr gyyyz
115 -1.025069 1 Pr gyzzz 106 -1.013552 1 Pr gxxyz
48 -0.635576 1 Pr dyz 36 0.303615 1 Pr dyz
42 0.273493 1 Pr dyz 54 -0.256474 1 Pr dyz
96 0.050979 1 Pr fxyz 66 -0.049722 1 Pr fxyz
Vector 44 Occ=0.000000D+00 E= 3.738505D-01
MO Center= -1.5D-01, 2.1D-04, -3.2D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.984252 1 Pr dyy 61 -0.926029 1 Pr dzz
112 -0.517129 1 Pr gyyyy 116 0.510814 1 Pr gzzzz
107 0.507556 1 Pr gxxzz 105 -0.504483 1 Pr gxxyy
47 -0.319323 1 Pr dyy 49 0.315868 1 Pr dzz
35 0.153280 1 Pr dyy 37 -0.150091 1 Pr dzz
Vector 45 Occ=0.000000D+00 E= 4.201716D-01
MO Center= 2.3D-01, 6.5D-03, 5.0D-03, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 14.157521 1 Pr px 130 -9.736723 2 N s
56 5.345683 1 Pr dxx 95 -4.525201 1 Pr fxyy
97 -4.528295 1 Pr fxzz 126 -4.227333 2 N s
92 -4.022797 1 Pr fxxx 131 3.627598 2 N px
9 3.330556 1 Pr s 29 1.691965 1 Pr px
Vector 46 Occ=0.000000D+00 E= 4.210227D-01
MO Center= -2.0D-01, 3.9D-04, -3.7D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 2.785155 1 Pr dxz 109 -1.047241 1 Pr gxyyz
111 -1.046786 1 Pr gxzzz 133 -0.939366 2 N pz
104 -0.894386 1 Pr gxxxz 28 0.660923 1 Pr pz
46 -0.614280 1 Pr dxz 31 0.485078 1 Pr pz
52 -0.308250 1 Pr dxz 34 0.291750 1 Pr dxz
Vector 47 Occ=0.000000D+00 E= 4.215863D-01
MO Center= -2.1D-01, -7.9D-03, -1.4D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.783407 1 Pr dxy 108 -1.050021 1 Pr gxyyy
110 -1.051095 1 Pr gxyzz 132 -0.937953 2 N py
103 -0.893420 1 Pr gxxxy 27 0.647615 1 Pr py
45 -0.614182 1 Pr dxy 30 0.485775 1 Pr py
51 -0.307925 1 Pr dxy 33 0.291858 1 Pr dxy
Vector 48 Occ=0.000000D+00 E= 4.706756D-01
MO Center= 1.5D-01, 1.1D-03, 5.9D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 5.160721 1 Pr px 9 -3.706320 1 Pr s
92 -2.887531 1 Pr fxxx 61 2.087952 1 Pr dzz
59 2.059276 1 Pr dyy 95 -1.983277 1 Pr fxyy
97 -1.987767 1 Pr fxzz 130 -1.880680 2 N s
126 1.525532 2 N s 85 -1.112249 1 Pr fxyy
Vector 49 Occ=0.000000D+00 E= 6.299083D-01
MO Center= -1.5D-02, -6.3D-05, 4.3D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 3.720468 1 Pr fxyz 66 -1.020232 1 Pr fxyz
86 -0.706024 1 Pr fxyz 76 -0.456377 1 Pr fxyz
144 0.291895 2 N dyz 100 -0.201159 1 Pr fyzz
97 0.117771 1 Pr fxzz 95 -0.113008 1 Pr fxyy
60 -0.068489 1 Pr dyz 98 0.065030 1 Pr fyyy
Vector 50 Occ=0.000000D+00 E= 6.307680D-01
MO Center= -1.5D-02, 3.3D-04, -4.2D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.873563 1 Pr fxyy 97 -1.847219 1 Pr fxzz
65 -0.511461 1 Pr fxyy 67 0.511596 1 Pr fxzz
87 0.358074 1 Pr fxzz 85 -0.351520 1 Pr fxyy
96 0.231555 1 Pr fxyz 75 -0.228681 1 Pr fxyy
77 0.229626 1 Pr fxzz 99 0.183377 1 Pr fyyz
Vector 51 Occ=0.000000D+00 E= 6.546564D-01
MO Center= -1.7D-01, 6.7D-04, 2.5D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.460924 1 Pr fyyz 101 -0.780973 1 Pr fzzz
69 -0.639408 1 Pr fyyz 89 -0.437704 1 Pr fyyz
79 -0.280683 1 Pr fyyz 71 0.211211 1 Pr fzzz
100 -0.170443 1 Pr fyzz 91 0.156729 1 Pr fzzz
97 0.155236 1 Pr fxzz 95 -0.116300 1 Pr fxyy
Vector 52 Occ=0.000000D+00 E= 6.551923D-01
MO Center= -1.7D-01, -8.0D-04, -2.6D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.415737 1 Pr fyzz 98 -0.824225 1 Pr fyyy
70 -0.637842 1 Pr fyzz 90 -0.447958 1 Pr fyzz
96 0.297471 1 Pr fxyz 80 -0.282175 1 Pr fyzz
68 0.214074 1 Pr fyyy 99 0.180280 1 Pr fyyz
88 0.148917 1 Pr fyyy 78 0.094282 1 Pr fyyy
Vector 53 Occ=0.000000D+00 E= 6.995342D-01
MO Center= 1.8D+00, -3.0D-04, -8.5D-05, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.806239 2 N s 130 -5.123383 2 N s
122 -3.051813 2 N s 140 -1.921116 2 N dxx
143 -1.530095 2 N dyy 145 -1.530614 2 N dzz
92 1.390135 1 Pr fxxx 127 1.326691 2 N px
29 1.272470 1 Pr px 56 1.193084 1 Pr dxx
Vector 54 Occ=0.000000D+00 E= 7.181327D-01
MO Center= -3.5D-01, -9.0D-04, 7.4D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 12.316016 1 Pr s 126 7.825756 2 N s
56 -5.474285 1 Pr dxx 59 -3.840554 1 Pr dyy
61 -3.840226 1 Pr dzz 127 -2.546874 2 N px
92 -2.173712 1 Pr fxxx 8 -1.933390 1 Pr s
122 -1.815762 2 N s 10 -1.499005 1 Pr s
Vector 55 Occ=0.000000D+00 E= 7.528061D-01
MO Center= -8.0D-02, -2.0D-04, -1.9D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.559782 1 Pr fxxy 57 0.838916 1 Pr dxy
27 -0.695779 1 Pr py 128 -0.653237 2 N py
24 -0.632522 1 Pr py 63 -0.619258 1 Pr fxxy
90 0.517374 1 Pr fyzz 88 0.501724 1 Pr fyyy
21 -0.341932 1 Pr py 94 0.277089 1 Pr fxxz
Vector 56 Occ=0.000000D+00 E= 7.533328D-01
MO Center= -8.0D-02, 3.4D-04, 8.8D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 3.580995 1 Pr fxxz 58 0.837506 1 Pr dxz
28 -0.730312 1 Pr pz 129 -0.655439 2 N pz
25 -0.645079 1 Pr pz 64 -0.619080 1 Pr fxxz
91 0.520897 1 Pr fzzz 89 0.506257 1 Pr fyyz
22 -0.352185 1 Pr pz 93 -0.277782 1 Pr fxxy
Vector 57 Occ=0.000000D+00 E= 7.815497D-01
MO Center= 6.2D-01, 2.1D-04, -5.4D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 8.020745 1 Pr py 98 -5.345156 1 Pr fyyy
100 -5.350988 1 Pr fyzz 93 -5.165484 1 Pr fxxy
24 2.996481 1 Pr py 83 -2.682172 1 Pr fxxy
88 -2.634135 1 Pr fyyy 90 -2.632726 1 Pr fyzz
21 2.142406 1 Pr py 18 -1.559134 1 Pr py
Vector 58 Occ=0.000000D+00 E= 7.825500D-01
MO Center= 6.4D-01, 1.6D-04, -9.7D-05, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 7.931578 1 Pr pz 99 -5.286181 1 Pr fyyz
101 -5.297798 1 Pr fzzz 94 -5.114243 1 Pr fxxz
25 2.980116 1 Pr pz 84 -2.659452 1 Pr fxxz
89 -2.612950 1 Pr fyyz 91 -2.610959 1 Pr fzzz
22 2.122248 1 Pr pz 19 -1.546966 1 Pr pz
Vector 59 Occ=0.000000D+00 E= 8.320954D-01
MO Center= 1.1D+00, 7.3D-04, -5.6D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.087511 1 Pr py 98 -3.898811 1 Pr fyyy
100 -3.902629 1 Pr fyzz 93 -3.069382 1 Pr fxxy
24 1.881708 1 Pr py 83 -1.823474 1 Pr fxxy
88 -1.767779 1 Pr fyyy 90 -1.767033 1 Pr fyzz
128 -1.670843 2 N py 21 1.437598 1 Pr py
Vector 60 Occ=0.000000D+00 E= 8.325900D-01
MO Center= 1.0D+00, -4.5D-05, 9.2D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 6.196468 1 Pr pz 99 -3.972035 1 Pr fyyz
101 -3.976537 1 Pr fzzz 94 -3.141524 1 Pr fxxz
25 1.931632 1 Pr pz 84 -1.862523 1 Pr fxxz
89 -1.807201 1 Pr fyyz 91 -1.806433 1 Pr fzzz
129 -1.657072 2 N pz 22 1.467521 1 Pr pz
Vector 61 Occ=0.000000D+00 E= 8.339588D-01
MO Center= 1.1D+00, -4.6D-04, -1.9D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.136868 2 N s 127 -3.161043 2 N px
95 -2.604401 1 Pr fxyy 97 -2.607660 1 Pr fxzz
92 -2.499934 1 Pr fxxx 26 2.069511 1 Pr px
9 1.921941 1 Pr s 122 -1.634316 2 N s
102 -1.341006 1 Pr gxxxx 130 -1.273532 2 N s
Vector 62 Occ=0.000000D+00 E= 9.944531D-01
MO Center= 1.0D-01, -9.5D-05, 1.6D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 21.700561 1 Pr px 95 -10.611701 1 Pr fxyy
97 -10.613913 1 Pr fxzz 130 -8.198165 2 N s
92 -7.884103 1 Pr fxxx 126 -6.466619 2 N s
56 4.870673 1 Pr dxx 9 3.451359 1 Pr s
82 -3.386822 1 Pr fxxx 85 -3.338944 1 Pr fxyy
Vector 63 Occ=0.000000D+00 E= 1.063077D+00
MO Center= -2.9D-01, -3.2D-05, 3.9D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 4.015134 1 Pr fxxx 126 -3.458822 2 N s
23 -2.391990 1 Pr px 26 -1.936467 1 Pr px
85 1.698098 1 Pr fxyy 87 1.697856 1 Pr fxzz
56 1.320618 1 Pr dxx 82 1.309369 1 Pr fxxx
105 1.311703 1 Pr gxxyy 107 1.279715 1 Pr gxxzz
Vector 64 Occ=0.000000D+00 E= 1.099723D+00
MO Center= 1.1D+00, -8.3D-05, 6.6D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.304515 1 Pr gxxyz 96 -1.607709 1 Pr fxyz
144 1.540130 2 N dyz 54 -0.346393 1 Pr dyz
66 0.262271 1 Pr fxyz 60 -0.258679 1 Pr dyz
105 -0.149237 1 Pr gxxyy 107 0.148506 1 Pr gxxzz
86 0.118774 1 Pr fxyz 113 -0.106502 1 Pr gyyyz
Vector 65 Occ=0.000000D+00 E= 1.099781D+00
MO Center= 1.1D+00, 1.5D-04, -6.6D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -1.154705 1 Pr gxxzz 105 1.146872 1 Pr gxxyy
95 -0.814359 1 Pr fxyy 97 0.796551 1 Pr fxzz
143 0.770165 2 N dyy 145 -0.770241 2 N dzz
106 0.297975 1 Pr gxxyz 96 -0.208058 1 Pr fxyz
144 0.199192 2 N dyz 55 0.173977 1 Pr dzz
Vector 66 Occ=0.000000D+00 E= 1.365713D+00
MO Center= 7.5D-01, 1.2D-05, -9.0D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.080909 1 Pr fxxy 103 -1.965186 1 Pr gxxxy
141 1.606322 2 N dxy 51 1.459081 1 Pr dxy
128 -0.798018 2 N py 57 0.677556 1 Pr dxy
24 -0.553147 1 Pr py 27 -0.442267 1 Pr py
88 0.402291 1 Pr fyyy 90 0.400500 1 Pr fyzz
Vector 67 Occ=0.000000D+00 E= 1.365980D+00
MO Center= 7.5D-01, 2.9D-05, 6.6D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.079818 1 Pr fxxz 104 -1.968909 1 Pr gxxxz
142 1.607767 2 N dxz 52 1.469532 1 Pr dxz
129 -0.798504 2 N pz 58 0.679675 1 Pr dxz
25 -0.550781 1 Pr pz 28 -0.439277 1 Pr pz
89 0.401512 1 Pr fyyz 91 0.399935 1 Pr fzzz
Vector 68 Occ=0.000000D+00 E= 1.480992D+00
MO Center= -1.6D-01, -3.5D-04, -1.2D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 -2.954346 1 Pr gyzzz 113 2.932271 1 Pr gyyyz
110 0.537494 1 Pr gxyzz 109 -0.272578 1 Pr gxyyz
108 -0.192358 1 Pr gxyyy 111 0.089121 1 Pr gxzzz
114 0.078870 1 Pr gyyzz 106 -0.059963 1 Pr gxxyz
Vector 69 Occ=0.000000D+00 E= 1.481012D+00
MO Center= -1.6D-01, -2.8D-04, -1.3D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.253074 1 Pr gyyzz 116 -0.822476 1 Pr gzzzz
112 -0.808550 1 Pr gyyyy 109 -0.605185 1 Pr gxyyz
8 -0.508952 1 Pr s 55 0.264671 1 Pr dzz
50 0.258409 1 Pr dxx 53 0.241370 1 Pr dyy
110 -0.216130 1 Pr gxyzz 7 -0.198363 1 Pr s
Vector 70 Occ=0.000000D+00 E= 1.482012D+00
MO Center= -1.5D-01, 6.2D-04, 1.8D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.239438 1 Pr gxyyz 111 -2.054986 1 Pr gxzzz
110 -0.478487 1 Pr gxyzz 114 0.385036 1 Pr gyyzz
108 0.164320 1 Pr gxyyy 115 -0.151634 1 Pr gyzzz
113 0.132897 1 Pr gyyyz 112 -0.106423 1 Pr gyyyy
116 -0.061976 1 Pr gzzzz 53 0.056228 1 Pr dyy
Vector 71 Occ=0.000000D+00 E= 1.482175D+00
MO Center= -1.5D-01, 3.0D-04, 6.3D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 6.213514 1 Pr gxyzz 108 -2.090506 1 Pr gxyyy
109 0.487837 1 Pr gxyyz 115 0.303492 1 Pr gyzzz
113 -0.195792 1 Pr gyyyz 114 0.171467 1 Pr gyyzz
111 -0.158208 1 Pr gxzzz 54 -0.062877 1 Pr dyz
112 -0.037102 1 Pr gyyyy 100 0.036702 1 Pr fyzz
Vector 72 Occ=0.000000D+00 E= 1.590448D+00
MO Center= -1.2D-01, -1.3D-04, 1.8D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.289584 1 Pr dyz 113 -6.885172 1 Pr gyyyz
115 -6.889291 1 Pr gyzzz 106 -2.973396 1 Pr gxxyz
48 -1.273858 1 Pr dyz 60 0.914856 1 Pr dyz
36 -0.568758 1 Pr dyz 51 0.447475 1 Pr dxy
108 -0.432734 1 Pr gxyyy 144 -0.417047 2 N dyz
Vector 73 Occ=0.000000D+00 E= 1.591012D+00
MO Center= -1.2D-01, 2.2D-04, -2.1D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.250647 1 Pr dyy 55 -4.014315 1 Pr dzz
112 -3.538076 1 Pr gyyyy 116 3.327880 1 Pr gzzzz
107 1.685559 1 Pr gxxzz 105 -1.284068 1 Pr gxxyy
47 -0.646821 1 Pr dyy 49 0.623075 1 Pr dzz
52 0.602800 1 Pr dxz 109 -0.603421 1 Pr gxyyz
Vector 74 Occ=0.000000D+00 E= 1.609359D+00
MO Center= -1.4D-01, 1.3D-04, 6.3D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.125781 1 Pr dxz 109 -7.496429 1 Pr gxyyz
111 -7.524940 1 Pr gxzzz 104 -4.466703 1 Pr gxxxz
58 1.437707 1 Pr dxz 46 -1.228851 1 Pr dxz
34 -0.566813 1 Pr dxz 94 0.561587 1 Pr fxxz
142 0.437029 2 N dxz 51 -0.432905 1 Pr dxy
Vector 75 Occ=0.000000D+00 E= 1.610303D+00
MO Center= -1.4D-01, -9.5D-04, -8.8D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.139995 1 Pr dxy 108 -7.520487 1 Pr gxyyy
110 -7.542553 1 Pr gxyzz 103 -4.473453 1 Pr gxxxy
57 1.438867 1 Pr dxy 45 -1.231242 1 Pr dxy
93 0.578303 1 Pr fxxy 33 -0.567697 1 Pr dxy
54 -0.442437 1 Pr dyz 141 0.440981 2 N dxy
Vector 76 Occ=0.000000D+00 E= 1.614424D+00
MO Center= 1.2D-01, 8.1D-04, 5.1D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.364132 1 Pr dxx 114 3.279569 1 Pr gyyzz
107 -3.032187 1 Pr gxxzz 105 -2.819231 1 Pr gxxyy
55 -1.955907 1 Pr dzz 116 1.814852 1 Pr gzzzz
92 1.627888 1 Pr fxxx 53 -1.607392 1 Pr dyy
130 -1.545092 2 N s 112 1.472881 1 Pr gyyyy
Vector 77 Occ=0.000000D+00 E= 1.629112D+00
MO Center= 2.0D-01, 2.9D-05, 7.1D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 9.407531 1 Pr gxxyz 54 -4.810038 1 Pr dyz
113 2.757779 1 Pr gyyyz 115 2.716924 1 Pr gyzzz
144 -0.935492 2 N dyz 48 0.744955 1 Pr dyz
96 0.668503 1 Pr fxyz 60 -0.371473 1 Pr dyz
107 0.336461 1 Pr gxxzz 36 0.323715 1 Pr dyz
Vector 78 Occ=0.000000D+00 E= 1.629380D+00
MO Center= 2.0D-01, 1.5D-04, -5.9D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.833564 1 Pr gxxyy 107 -4.573697 1 Pr gxxzz
55 2.488319 1 Pr dzz 53 -2.338686 1 Pr dyy
116 -1.443090 1 Pr gzzzz 112 1.309274 1 Pr gyyyy
106 0.647849 1 Pr gxxyz 143 -0.473241 2 N dyy
145 0.459770 2 N dzz 49 -0.384269 1 Pr dzz
Vector 79 Occ=0.000000D+00 E= 1.795898D+00
MO Center= 8.3D-01, -2.2D-05, 1.4D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.316654 2 N s 127 -4.945894 2 N px
9 4.484484 1 Pr s 92 -3.331268 1 Pr fxxx
102 -3.292372 1 Pr gxxxx 56 -3.190077 1 Pr dxx
105 -2.995067 1 Pr gxxyy 107 -2.988027 1 Pr gxxzz
122 -2.199846 2 N s 55 -1.916493 1 Pr dzz
Vector 80 Occ=0.000000D+00 E= 1.969700D+00
MO Center= -1.7D-01, 1.0D-06, -1.4D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 14.350174 1 Pr py 27 9.041882 1 Pr py
93 -8.037404 1 Pr fxxy 88 -7.970925 1 Pr fyyy
90 -7.963040 1 Pr fyzz 83 -7.921026 1 Pr fxxy
98 -7.904394 1 Pr fyyy 100 -7.907829 1 Pr fyzz
18 -4.899935 1 Pr py 21 3.614661 1 Pr py
Vector 81 Occ=0.000000D+00 E= 1.972212D+00
MO Center= -1.7D-01, 5.1D-05, -1.2D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 14.362171 1 Pr pz 28 9.037188 1 Pr pz
94 -8.037725 1 Pr fxxz 89 -7.979578 1 Pr fyyz
84 -7.939439 1 Pr fxxz 91 -7.974348 1 Pr fzzz
99 -7.902243 1 Pr fyyz 101 -7.905030 1 Pr fzzz
19 -4.903294 1 Pr pz 22 3.621828 1 Pr pz
Vector 82 Occ=0.000000D+00 E= 2.076618D+00
MO Center= 7.6D-01, -1.1D-03, -8.3D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 8.104063 1 Pr gxxxy 51 -5.258588 1 Pr dxy
93 2.670912 1 Pr fxxy 141 2.476423 2 N dxy
108 2.362354 1 Pr gxyyy 110 2.360439 1 Pr gxyzz
128 -1.443958 2 N py 45 0.948000 1 Pr dxy
104 0.877751 1 Pr gxxxz 24 0.632734 1 Pr py
Vector 83 Occ=0.000000D+00 E= 2.077137D+00
MO Center= 7.6D-01, 1.6D-04, 6.9D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 8.100788 1 Pr gxxxz 52 -5.250987 1 Pr dxz
94 2.655746 1 Pr fxxz 142 2.476835 2 N dxz
109 2.357798 1 Pr gxyyz 111 2.353451 1 Pr gxzzz
129 -1.445112 2 N pz 46 0.945784 1 Pr dxz
103 -0.878119 1 Pr gxxxy 25 0.671454 1 Pr pz
Vector 84 Occ=0.000000D+00 E= 2.088789D+00
MO Center= 1.3D+00, 8.6D-04, 1.4D-05, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.480818 2 N s 92 3.239958 1 Pr fxxx
102 3.232722 1 Pr gxxxx 140 -2.929742 2 N dxx
143 -2.861089 2 N dyy 145 -2.860719 2 N dzz
122 -2.625885 2 N s 130 -2.294336 2 N s
50 -2.265277 1 Pr dxx 26 -1.633952 1 Pr px
Vector 85 Occ=0.000000D+00 E= 2.147263D+00
MO Center= 1.4D-01, -7.4D-05, 1.6D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 17.860680 1 Pr px 23 14.664129 1 Pr px
95 -11.899924 1 Pr fxyy 97 -11.891244 1 Pr fxzz
92 -10.134957 1 Pr fxxx 82 -8.810777 1 Pr fxxx
85 -8.097900 1 Pr fxyy 87 -8.112977 1 Pr fxzz
130 -5.660280 2 N s 17 -5.120120 1 Pr px
Vector 86 Occ=0.000000D+00 E= 2.242027D+00
MO Center= 5.1D-01, -2.7D-05, -6.9D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.552180 2 N s 26 -5.060664 1 Pr px
23 -4.711833 1 Pr px 102 -4.511792 1 Pr gxxxx
95 3.534678 1 Pr fxyy 97 3.544651 1 Pr fxzz
9 3.233379 1 Pr s 114 3.182287 1 Pr gyyzz
50 2.860888 1 Pr dxx 55 -2.621283 1 Pr dzz
Vector 87 Occ=0.000000D+00 E= 2.266886D+00
MO Center= -1.6D-01, 6.8D-04, 3.9D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.988083 1 Pr fyyz 99 -1.504852 1 Pr fyyz
69 -1.017168 1 Pr fyyz 91 -0.984143 1 Pr fzzz
79 -0.880611 1 Pr fyyz 87 -0.707515 1 Pr fxzz
85 0.668567 1 Pr fxyy 101 0.438375 1 Pr fzzz
95 -0.419591 1 Pr fxyy 71 0.325976 1 Pr fzzz
Vector 88 Occ=0.000000D+00 E= 2.267383D+00
MO Center= -1.6D-01, -6.8D-04, -4.8D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 2.890348 1 Pr fyzz 86 -1.790756 1 Pr fxyz
100 -1.363000 1 Pr fyzz 70 -0.969216 1 Pr fyzz
88 -0.970440 1 Pr fyyy 96 0.937491 1 Pr fxyz
80 -0.833414 1 Pr fyzz 66 0.596375 1 Pr fxyz
98 0.525448 1 Pr fyyy 76 0.511673 1 Pr fxyz
Vector 89 Occ=0.000000D+00 E= 2.283019D+00
MO Center= -1.7D-01, -2.5D-04, 8.3D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 4.769739 1 Pr fxyz 96 -2.483548 1 Pr fxyz
66 -1.595130 1 Pr fxyz 76 -1.380469 1 Pr fxyz
90 1.031515 1 Pr fyzz 106 -0.467647 1 Pr gxxyz
100 -0.458869 1 Pr fyzz 88 -0.417076 1 Pr fyyy
70 -0.347569 1 Pr fyzz 80 -0.301377 1 Pr fyzz
Vector 90 Occ=0.000000D+00 E= 2.283961D+00
MO Center= -1.7D-01, 8.4D-04, -7.0D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.487727 1 Pr fxyy 87 -2.415323 1 Pr fxzz
97 1.318205 1 Pr fxzz 95 -1.234415 1 Pr fxyy
89 -0.897274 1 Pr fyyz 65 -0.820929 1 Pr fxyy
67 0.819069 1 Pr fxzz 77 0.713099 1 Pr fxzz
75 -0.706739 1 Pr fxyy 99 0.464185 1 Pr fyyz
Vector 91 Occ=0.000000D+00 E= 2.329678D+00
MO Center= -2.3D-01, -7.3D-04, -2.5D-03, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.479469 1 Pr fxxy 93 -2.283314 1 Pr fxxy
103 -1.466021 1 Pr gxxxy 63 -1.048574 1 Pr fxxy
100 0.916582 1 Pr fyzz 73 -0.887255 1 Pr fxxy
90 -0.871481 1 Pr fyzz 98 0.784634 1 Pr fyyy
51 0.644365 1 Pr dxy 88 -0.596793 1 Pr fyyy
Vector 92 Occ=0.000000D+00 E= 2.330864D+00
MO Center= -2.3D-01, 3.8D-04, 2.0D-03, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.454436 1 Pr fxxz 94 -2.302514 1 Pr fxxz
104 -1.455210 1 Pr gxxxz 64 -1.049909 1 Pr fxxz
74 -0.892540 1 Pr fxxz 101 0.822846 1 Pr fzzz
91 -0.753883 1 Pr fzzz 99 0.708327 1 Pr fyyz
52 0.639974 1 Pr dxz 129 0.551786 2 N pz
Vector 93 Occ=0.000000D+00 E= 2.516679D+00
MO Center= 4.1D-01, 1.6D-05, 1.3D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.480810 1 Pr px 87 -2.930939 1 Pr fxzz
85 -2.913049 1 Pr fxyy 140 -1.558529 2 N dxx
127 1.454759 2 N px 92 -0.758682 1 Pr fxxx
97 0.715362 1 Pr fxzz 95 0.706488 1 Pr fxyy
126 0.639134 2 N s 50 0.598373 1 Pr dxx
Vector 94 Occ=0.000000D+00 E= 2.884196D+00
MO Center= -1.3D-01, -1.1D-05, 3.3D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.817366 1 Pr s 102 -5.679997 1 Pr gxxxx
126 5.460527 2 N s 105 -5.431118 1 Pr gxxyy
107 -5.402864 1 Pr gxxzz 26 -5.030407 1 Pr px
114 -3.865611 1 Pr gyyzz 50 3.427125 1 Pr dxx
44 -3.350869 1 Pr dxx 47 -2.866229 1 Pr dyy
Vector 95 Occ=0.000000D+00 E= 3.910409D+00
MO Center= 1.6D+00, 1.2D-05, 9.2D-06, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 -1.609650 2 N py 103 1.509810 1 Pr gxxxy
120 1.285684 2 N py 51 -0.940621 1 Pr dxy
128 0.740267 2 N py 21 0.539712 1 Pr py
24 0.487604 1 Pr py 93 0.438327 1 Pr fxxy
88 -0.407608 1 Pr fyyy 90 -0.408527 1 Pr fyzz
Vector 96 Occ=0.000000D+00 E= 3.910455D+00
MO Center= 1.6D+00, -1.9D-06, -3.0D-06, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -1.609652 2 N pz 104 1.509841 1 Pr gxxxz
121 1.285668 2 N pz 52 -0.940244 1 Pr dxz
129 0.740207 2 N pz 22 0.540074 1 Pr pz
25 0.488629 1 Pr pz 94 0.438039 1 Pr fxxz
89 -0.408076 1 Pr fyyz 91 -0.408776 1 Pr fzzz
Vector 97 Occ=0.000000D+00 E= 4.186639D+00
MO Center= -1.6D-01, -3.2D-04, -1.3D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 20.444263 1 Pr py 21 18.148902 1 Pr py
83 -16.361090 1 Pr fxxy 88 -16.345405 1 Pr fyyy
90 -16.341711 1 Pr fyzz 18 -10.712133 1 Pr py
98 -6.829587 1 Pr fyyy 100 -6.830702 1 Pr fyzz
27 6.691768 1 Pr py 93 -6.699668 1 Pr fxxy
Vector 98 Occ=0.000000D+00 E= 4.190570D+00
MO Center= -1.6D-01, 2.3D-04, 1.4D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 20.441659 1 Pr pz 22 18.172751 1 Pr pz
84 -16.373015 1 Pr fxxz 89 -16.351876 1 Pr fyyz
91 -16.347650 1 Pr fzzz 19 -10.724773 1 Pr pz
99 -6.826320 1 Pr fyyz 101 -6.827713 1 Pr fzzz
28 6.688537 1 Pr pz 94 -6.694681 1 Pr fxxz
Vector 99 Occ=0.000000D+00 E= 4.263147D+00
MO Center= 2.5D-01, 1.6D-04, -1.1D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 21.723021 1 Pr px 20 17.623307 1 Pr px
82 -17.112136 1 Pr fxxx 85 -17.061480 1 Pr fxyy
87 -17.063503 1 Pr fxzz 26 12.477147 1 Pr px
17 -11.121309 1 Pr px 95 -9.919883 1 Pr fxyy
97 -9.918993 1 Pr fxzz 92 -7.938734 1 Pr fxxx
Vector 100 Occ=0.000000D+00 E= 4.424034D+00
MO Center= -1.6D-01, -2.9D-05, 2.1D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 20.775234 1 Pr dyz 106 -12.734774 1 Pr gxxyz
113 -12.692217 1 Pr gyyyz 115 -12.691854 1 Pr gyzzz
48 -8.412460 1 Pr dyz 42 1.792308 1 Pr dyz
51 0.882323 1 Pr dxy 36 0.706656 1 Pr dyz
103 -0.559273 1 Pr gxxxy 108 -0.538988 1 Pr gxyyy
Vector 101 Occ=0.000000D+00 E= 4.424378D+00
MO Center= -1.6D-01, 2.6D-04, -1.5D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 10.696159 1 Pr dyy 55 -10.020554 1 Pr dzz
107 6.573808 1 Pr gxxzz 112 -6.528921 1 Pr gyyyy
105 -6.125035 1 Pr gxxyy 116 6.127409 1 Pr gzzzz
47 -4.308488 1 Pr dyy 49 4.080292 1 Pr dzz
52 1.217566 1 Pr dxz 41 0.921905 1 Pr dyy
Vector 102 Occ=0.000000D+00 E= 4.467958D+00
MO Center= -1.2D-01, 2.1D-04, -1.7D-03, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 21.320122 1 Pr dxz 104 -13.486857 1 Pr gxxxz
109 -13.012886 1 Pr gxyyz 111 -13.012828 1 Pr gxzzz
46 -8.518058 1 Pr dxz 40 1.798564 1 Pr dxz
51 -0.766028 1 Pr dxy 34 0.695131 1 Pr dxz
53 -0.645672 1 Pr dyy 58 0.548100 1 Pr dxz
Vector 103 Occ=0.000000D+00 E= 4.469688D+00
MO Center= -1.2D-01, -3.4D-03, -7.7D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.333496 1 Pr dxy 103 -13.493729 1 Pr gxxxy
108 -13.020860 1 Pr gxyyy 110 -13.020814 1 Pr gxyzz
45 -8.524880 1 Pr dxy 39 1.800800 1 Pr dxy
54 -0.851171 1 Pr dyz 52 0.765118 1 Pr dxz
33 0.695464 1 Pr dxy 57 0.548709 1 Pr dxy
Vector 104 Occ=0.000000D+00 E= 4.489746D+00
MO Center= -2.6D-01, 3.0D-03, 1.9D-03, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 11.578746 1 Pr dxx 23 9.961657 1 Pr px
102 -7.864645 1 Pr gxxxx 85 -7.763384 1 Pr fxyy
87 -7.765066 1 Pr fxzz 82 -7.549805 1 Pr fxxx
20 7.320352 1 Pr px 114 6.692381 1 Pr gyyzz
55 -6.294017 1 Pr dzz 26 5.662327 1 Pr px
Vector 105 Occ=0.000000D+00 E= 4.804248D+00
MO Center= 1.3D+00, -9.8D-06, -4.5D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.103414 1 Pr px 123 2.544230 2 N px
102 2.520069 1 Pr gxxxx 140 -1.964910 2 N dxx
126 -1.782418 2 N s 26 1.618565 1 Pr px
127 1.577252 2 N px 92 1.514678 1 Pr fxxx
95 -1.483770 1 Pr fxyy 97 -1.483329 1 Pr fxzz
Vector 106 Occ=0.000000D+00 E= 4.844256D+00
MO Center= 1.7D+00, 3.4D-06, -4.3D-06, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.983223 2 N dyy 139 -0.983206 2 N dzz
143 -0.511723 2 N dyy 145 0.511823 2 N dzz
105 0.285524 1 Pr gxxyy 107 -0.286071 1 Pr gxxzz
95 0.240717 1 Pr fxyy 97 -0.240072 1 Pr fxzz
87 0.065588 1 Pr fxzz 85 -0.065006 1 Pr fxyy
Vector 107 Occ=0.000000D+00 E= 4.844306D+00
MO Center= 1.7D+00, 2.8D-06, 8.2D-06, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.966428 2 N dyz 144 -1.023583 2 N dyz
106 0.571944 1 Pr gxxyz 96 0.480717 1 Pr fxyz
86 -0.130429 1 Pr fxyz 113 -0.097386 1 Pr gyyyz
115 -0.097443 1 Pr gyzzz 60 0.095233 1 Pr dyz
66 0.068976 1 Pr fxyz 76 -0.039999 1 Pr fxyz
Vector 108 Occ=0.000000D+00 E= 5.062878D+00
MO Center= 1.7D+00, -1.9D-06, -4.2D-06, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.717136 1 Pr dxz 104 -2.606000 1 Pr gxxxz
136 2.022765 2 N dxz 109 -1.702556 1 Pr gxyyz
111 -1.702636 1 Pr gxzzz 94 -1.684433 1 Pr fxxz
142 -1.659299 2 N dxz 25 1.504527 1 Pr pz
22 1.190534 1 Pr pz 84 -1.184822 1 Pr fxxz
Vector 109 Occ=0.000000D+00 E= 5.062919D+00
MO Center= 1.7D+00, 7.1D-06, -6.8D-07, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.726730 1 Pr dxy 103 -2.611972 1 Pr gxxxy
135 2.022674 2 N dxy 108 -1.708382 1 Pr gxyyy
110 -1.708457 1 Pr gxyzz 93 -1.684592 1 Pr fxxy
141 -1.659319 2 N dxy 24 1.504314 1 Pr py
21 1.189944 1 Pr py 83 -1.184169 1 Pr fxxy
Vector 110 Occ=0.000000D+00 E= 5.355551D+00
MO Center= 1.4D+00, -8.6D-06, 8.6D-06, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.986491 2 N s 50 3.726635 1 Pr dxx
102 -3.172339 1 Pr gxxxx 114 2.729313 1 Pr gyyzz
55 -2.476226 1 Pr dzz 53 -2.440973 1 Pr dyy
20 2.237708 1 Pr px 105 -2.198104 1 Pr gxxyy
107 -2.176851 1 Pr gxxzz 127 -1.891245 2 N px
Vector 111 Occ=0.000000D+00 E= 6.924400D+00
MO Center= -1.6D-01, -2.3D-05, -1.1D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.821212 1 Pr fxyz 80 -2.769267 1 Pr fyzz
86 -2.455456 1 Pr fxyz 66 -2.388691 1 Pr fxyz
90 1.838201 1 Pr fyzz 70 1.742649 1 Pr fyzz
78 1.006637 1 Pr fyyy 96 0.798132 1 Pr fxyz
68 -0.622579 1 Pr fyyy 88 -0.572624 1 Pr fyyy
Vector 112 Occ=0.000000D+00 E= 6.924890D+00
MO Center= -1.6D-01, 2.4D-05, 1.0D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 3.220397 1 Pr fyyz 69 -2.008810 1 Pr fyyz
89 -1.981828 1 Pr fyyz 75 1.569738 1 Pr fxyy
77 -1.534264 1 Pr fxzz 85 -1.003698 1 Pr fxyy
87 0.990855 1 Pr fxzz 65 -0.979512 1 Pr fxyy
81 -0.970758 1 Pr fzzz 67 0.960819 1 Pr fxzz
Vector 113 Occ=0.000000D+00 E= 6.939452D+00
MO Center= -1.6D-01, 1.9D-04, 1.6D-03, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.100728 1 Pr fxyz 86 -2.632454 1 Pr fxyz
66 -2.565501 1 Pr fxyz 73 1.557053 1 Pr fxxy
80 1.502184 1 Pr fyzz 83 -1.037520 1 Pr fxxy
78 -1.017926 1 Pr fyyy 63 -0.962435 1 Pr fxxy
90 -0.953181 1 Pr fyzz 70 -0.944527 1 Pr fyzz
Vector 114 Occ=0.000000D+00 E= 6.940680D+00
MO Center= -1.6D-01, -7.8D-05, -1.5D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.324451 1 Pr fxyy 77 -2.326350 1 Pr fxzz
79 -1.892779 1 Pr fyyz 85 -1.528090 1 Pr fxyy
65 -1.457751 1 Pr fxyy 67 1.452102 1 Pr fxzz
87 1.457304 1 Pr fxzz 76 -1.314780 1 Pr fxyz
89 1.266025 1 Pr fyyz 74 1.250730 1 Pr fxxz
Vector 115 Occ=0.000000D+00 E= 6.961378D+00
MO Center= -1.6D-01, -2.2D-04, -7.8D-04, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.484128 1 Pr fxxy 83 -2.293777 1 Pr fxxy
63 -2.154621 1 Pr fxxy 80 -1.958372 1 Pr fyzz
76 -1.748936 1 Pr fxyz 90 1.282865 1 Pr fyzz
70 1.225206 1 Pr fyzz 86 1.121190 1 Pr fxyz
66 1.095764 1 Pr fxyz 93 0.849508 1 Pr fxxy
Vector 116 Occ=0.000000D+00 E= 6.962780D+00
MO Center= -1.6D-01, 1.5D-04, 6.3D-04, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.630120 1 Pr fxxz 84 -2.273336 1 Pr fxxz
64 -2.232490 1 Pr fxxz 81 -1.149278 1 Pr fzzz
94 0.907228 1 Pr fxxz 91 0.884578 1 Pr fzzz
77 0.766893 1 Pr fxzz 75 -0.750932 1 Pr fxyy
71 0.730206 1 Pr fzzz 85 0.485322 1 Pr fxyy
Vector 117 Occ=0.000000D+00 E= 7.266348D+00
MO Center= -3.4D-02, 7.1D-06, 9.3D-05, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 3.637393 1 Pr fxyy 87 3.655156 1 Pr fxzz
23 -3.300284 1 Pr px 77 -2.173958 1 Pr fxzz
75 -2.145968 1 Pr fxyy 72 1.864603 1 Pr fxxx
20 -1.777268 1 Pr px 67 1.416215 1 Pr fxzz
65 1.398452 1 Pr fxyy 17 1.385148 1 Pr px
Vector 118 Occ=0.000000D+00 E= 7.939717D+00
MO Center= -2.1D-01, -1.1D-04, 6.6D-05, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.519153 1 Pr s 105 -5.220534 1 Pr gxxyy
107 -5.197776 1 Pr gxxzz 44 -4.769604 1 Pr dxx
47 -4.366966 1 Pr dyy 49 -4.345582 1 Pr dzz
114 -4.129961 1 Pr gyyzz 102 -3.564679 1 Pr gxxxx
20 3.401774 1 Pr px 50 3.038644 1 Pr dxx
Vector 119 Occ=0.000000D+00 E= 8.442401D+00
MO Center= -1.6D-01, 8.1D-05, -6.3D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 40.454674 1 Pr py 18 -23.040942 1 Pr py
83 -20.888497 1 Pr fxxy 88 -20.875539 1 Pr fyyy
90 -20.869594 1 Pr fyzz 24 18.395993 1 Pr py
73 -5.166026 1 Pr fxxy 78 -5.175636 1 Pr fyyy
80 -5.184783 1 Pr fyzz 98 -4.973924 1 Pr fyyy
Vector 120 Occ=0.000000D+00 E= 8.448992D+00
MO Center= -1.6D-01, 4.0D-05, -2.4D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 40.446334 1 Pr pz 19 -23.026018 1 Pr pz
84 -20.891905 1 Pr fxxz 89 -20.869446 1 Pr fyyz
91 -20.862660 1 Pr fzzz 25 18.386939 1 Pr pz
81 -5.188631 1 Pr fzzz 74 -5.154860 1 Pr fxxz
79 -5.178262 1 Pr fyyz 99 -4.971280 1 Pr fyyz
Vector 121 Occ=0.000000D+00 E= 8.588029D+00
MO Center= -7.4D-02, -2.9D-05, 2.3D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 42.072416 1 Pr px 17 -24.606858 1 Pr px
82 -22.802296 1 Pr fxxx 85 -22.699361 1 Pr fxyy
87 -22.701519 1 Pr fxzz 23 20.669292 1 Pr px
26 8.948206 1 Pr px 95 -7.312042 1 Pr fxyy
97 -7.311323 1 Pr fxzz 92 -6.760951 1 Pr fxxx
Vector 122 Occ=0.000000D+00 E= 1.115310D+01
MO Center= -1.6D-01, -8.4D-05, -3.0D-04, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 8.614967 1 Pr dyy 55 -7.946149 1 Pr dzz
47 -5.079739 1 Pr dyy 107 5.079501 1 Pr gxxzz
112 -5.016784 1 Pr gyyyy 49 4.736411 1 Pr dzz
116 4.643092 1 Pr gzzzz 105 -4.594788 1 Pr gxxyy
41 3.863641 1 Pr dyy 54 -3.670556 1 Pr dyz
Vector 123 Occ=0.000000D+00 E= 1.115316D+01
MO Center= -1.6D-01, 8.0D-05, 1.8D-04, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 16.716422 1 Pr dyz 48 -9.908247 1 Pr dyz
106 -9.765004 1 Pr gxxyz 113 -9.750431 1 Pr gyyyz
115 -9.750477 1 Pr gyzzz 42 7.522136 1 Pr dyz
36 -3.338242 1 Pr dyz 51 1.947092 1 Pr dxy
53 1.953384 1 Pr dyy 55 -1.692369 1 Pr dzz
Vector 124 Occ=0.000000D+00 E= 1.117887D+01
MO Center= -1.6D-01, 1.6D-05, 2.1D-04, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 17.503691 1 Pr dxz 104 -10.451646 1 Pr gxxxz
46 -10.245305 1 Pr dxz 109 -10.222690 1 Pr gxyyz
111 -10.222675 1 Pr gxzzz 40 7.691144 1 Pr dxz
34 -3.396898 1 Pr dxz 53 -1.469199 1 Pr dyy
55 1.315643 1 Pr dzz 107 -0.869622 1 Pr gxxzz
Vector 125 Occ=0.000000D+00 E= 1.118168D+01
MO Center= -1.6D-01, 3.2D-05, -9.3D-05, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.626478 1 Pr dxy 103 -10.524934 1 Pr gxxxy
45 -10.317593 1 Pr dxy 108 -10.294341 1 Pr gxyyy
110 -10.294299 1 Pr gxyzz 39 7.745974 1 Pr dxy
33 -3.421255 1 Pr dxy 54 -1.920664 1 Pr dyz
48 1.138852 1 Pr dyz 106 1.121964 1 Pr gxxyz
Vector 126 Occ=0.000000D+00 E= 1.127625D+01
MO Center= -1.5D-01, -2.1D-05, -1.7D-05, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 11.115059 1 Pr dxx 102 -7.030789 1 Pr gxxxx
44 -6.551338 1 Pr dxx 114 6.054587 1 Pr gyyzz
55 -5.947270 1 Pr dzz 53 -4.792651 1 Pr dyy
38 4.598019 1 Pr dxx 105 -4.081670 1 Pr gxxyy
107 -3.407323 1 Pr gxxzz 116 3.364189 1 Pr gzzzz
Vector 127 Occ=0.000000D+00 E= 1.272460D+01
MO Center= 1.7D+00, -3.9D-08, 9.6D-08, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 7.228810 2 N s 126 5.406015 2 N s
134 -3.195006 2 N dxx 137 -3.210044 2 N dyy
139 -3.210044 2 N dzz 143 -2.334245 2 N dyy
145 -2.334249 2 N dzz 140 -2.231412 2 N dxx
118 -1.854312 2 N s 130 -1.153603 2 N s
Vector 128 Occ=0.000000D+00 E= 1.837977D+01
MO Center= -1.6D-01, 2.4D-06, 2.5D-06, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 23.717857 1 Pr py 73 -17.804233 1 Pr fxxy
78 -17.806482 1 Pr fyyy 80 -17.805973 1 Pr fyzz
21 15.824482 1 Pr py 83 -10.876161 1 Pr fxxy
88 -10.871002 1 Pr fyyy 90 -10.871352 1 Pr fyzz
24 10.011971 1 Pr py 15 9.805246 1 Pr py
Vector 129 Occ=0.000000D+00 E= 1.839040D+01
MO Center= -1.6D-01, -9.0D-08, -5.3D-06, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 23.724103 1 Pr pz 74 -17.803091 1 Pr fxxz
79 -17.804700 1 Pr fyyz 81 -17.804204 1 Pr fzzz
22 15.812523 1 Pr pz 84 -10.869717 1 Pr fxxz
89 -10.865040 1 Pr fyyz 91 -10.865381 1 Pr fzzz
25 10.006965 1 Pr pz 16 9.805152 1 Pr pz
Vector 130 Occ=0.000000D+00 E= 1.847231D+01
MO Center= -1.6D-01, -2.9D-07, 3.0D-06, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 22.831314 1 Pr px 72 -18.140016 1 Pr fxxx
75 -18.139191 1 Pr fxyy 77 -18.139267 1 Pr fxzz
20 17.439858 1 Pr px 82 -12.270481 1 Pr fxxx
85 -12.263246 1 Pr fxyy 87 -12.263180 1 Pr fxzz
23 11.529477 1 Pr px 14 9.912655 1 Pr px
Vector 131 Occ=0.000000D+00 E= 2.460848D+01
MO Center= -1.5D-01, -1.5D-07, -6.0D-07, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 31.746663 1 Pr s 4 -21.523570 1 Pr s
32 -12.181289 1 Pr dxx 35 -12.140585 1 Pr dyy
37 -12.139992 1 Pr dzz 3 10.652062 1 Pr s
8 6.023307 1 Pr s 7 4.264175 1 Pr s
2 -4.168341 1 Pr s 44 -4.111352 1 Pr dxx
Vector 132 Occ=0.000000D+00 E= 4.945632D+01
MO Center= 1.7D+00, 1.4D-08, 2.0D-08, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.902351 2 N s 122 5.411251 2 N s
118 -4.331361 2 N s 117 2.612723 2 N s
137 -2.472987 2 N dyy 139 -2.472987 2 N dzz
134 -2.448608 2 N dxx 143 -2.357102 2 N dyy
145 -2.357102 2 N dzz 140 -2.312762 2 N dxx
Vector 133 Occ=0.000000D+00 E= 6.245216D+01
MO Center= -1.6D-01, 4.2D-06, 2.8D-07, r^2= 9.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 22.846961 1 Pr py 73 -10.456482 1 Pr fxxy
78 -10.457226 1 Pr fyyy 80 -10.457267 1 Pr fyzz
15 8.518497 1 Pr py 24 3.228235 1 Pr py
12 3.085778 1 Pr py 83 -2.649247 1 Pr fxxy
88 -2.647327 1 Pr fyyy 90 -2.647308 1 Pr fyzz
Vector 134 Occ=0.000000D+00 E= 6.246401D+01
MO Center= -1.6D-01, -4.3D-07, 8.8D-06, r^2= 9.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 22.840201 1 Pr pz 74 -10.452965 1 Pr fxxz
79 -10.453783 1 Pr fyyz 81 -10.453795 1 Pr fzzz
16 8.516000 1 Pr pz 25 3.226851 1 Pr pz
13 3.084867 1 Pr pz 84 -2.648017 1 Pr fxxz
89 -2.646061 1 Pr fyyz 91 -2.646055 1 Pr fzzz
Vector 135 Occ=0.000000D+00 E= 6.249255D+01
MO Center= -1.6D-01, -3.0D-06, -8.3D-06, r^2= 9.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 22.634119 1 Pr px 72 -10.601678 1 Pr fxxx
75 -10.601490 1 Pr fxyy 77 -10.601458 1 Pr fxzz
14 8.582995 1 Pr px 23 3.758837 1 Pr px
82 -3.130844 1 Pr fxxx 85 -3.127130 1 Pr fxyy
87 -3.127147 1 Pr fxzz 11 3.096502 1 Pr px
Vector 136 Occ=0.000000D+00 E= 8.663378D+01
MO Center= -1.6D-01, -6.5D-07, -9.1D-07, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 35.144929 1 Pr s 4 -28.919527 1 Pr s
3 20.935552 1 Pr s 32 -11.454696 1 Pr dxx
35 -11.439624 1 Pr dyy 37 -11.439595 1 Pr dzz
2 -9.495675 1 Pr s 8 4.271838 1 Pr s
7 4.196130 1 Pr s 44 -2.635171 1 Pr dxx
Vector 137 Occ=0.000000D+00 E= 1.004265D+02
MO Center= -1.6D-01, 3.0D-08, 4.4D-07, r^2= 4.8D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 8.368580 1 Pr s 5 7.687718 1 Pr s
4 -7.078718 1 Pr s 2 -5.038877 1 Pr s
32 -2.253440 1 Pr dxx 35 -2.251127 1 Pr dyy
37 -2.251121 1 Pr dzz 1 1.179133 1 Pr s
6 -1.115742 1 Pr s 8 0.846164 1 Pr s
Vector 138 Occ=0.000000D+00 E= 1.574172D+02
MO Center= -1.6D-01, 1.3D-07, 2.3D-07, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 36.427488 1 Pr px 14 -26.663150 1 Pr px
62 -24.228707 1 Pr fxxx 65 -24.228593 1 Pr fxyy
67 -24.228642 1 Pr fxzz 72 -15.448817 1 Pr fxxx
75 -15.449004 1 Pr fxyy 77 -15.448966 1 Pr fxzz
20 -9.587583 1 Pr px 19 7.809056 1 Pr pz
Vector 139 Occ=0.000000D+00 E= 1.574292D+02
MO Center= -1.6D-01, -1.3D-07, 1.8D-08, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 36.990374 1 Pr py 15 -27.074172 1 Pr py
63 -24.599644 1 Pr fxxy 68 -24.599713 1 Pr fyyy
70 -24.599693 1 Pr fyzz 73 -15.679437 1 Pr fxxy
78 -15.679415 1 Pr fyyy 80 -15.679431 1 Pr fyzz
21 -9.752151 1 Pr py 19 -5.303792 1 Pr pz
Vector 140 Occ=0.000000D+00 E= 1.574414D+02
MO Center= -1.6D-01, -1.2D-08, -9.6D-08, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 36.302418 1 Pr pz 16 -26.570384 1 Pr pz
64 -24.142026 1 Pr fxxz 69 -24.142024 1 Pr fyyz
71 -24.142021 1 Pr fzzz 74 -15.387831 1 Pr fxxz
79 -15.387863 1 Pr fyyz 81 -15.387865 1 Pr fzzz
22 -9.570633 1 Pr pz 17 -8.311250 1 Pr px
Vector 141 Occ=0.000000D+00 E= 2.467865D+02
MO Center= -1.6D-01, -2.8D-08, -3.8D-07, r^2= 3.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 21.421798 1 Pr s 5 21.363604 1 Pr s
4 -19.247766 1 Pr s 2 -11.835610 1 Pr s
32 -6.464728 1 Pr dxx 35 -6.456926 1 Pr dyy
37 -6.456915 1 Pr dzz 6 -2.708168 1 Pr s
8 2.555676 1 Pr s 7 2.380005 1 Pr s
Vector 142 Occ=0.000000D+00 E= 4.775698D+02
MO Center= -1.6D-01, 8.3D-10, -4.1D-08, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 22.942408 1 Pr s 5 17.098521 1 Pr s
2 -16.737237 1 Pr s 4 -15.767871 1 Pr s
32 -4.904988 1 Pr dxx 35 -4.899028 1 Pr dyy
37 -4.899028 1 Pr dzz 6 -3.186935 1 Pr s
8 2.090479 1 Pr s 7 1.799643 1 Pr s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 8 7 6 9 6
overlap 1.000 1.000 1.000 1.000 1.000 0.886 0.782 0.605 0.874 0.787
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 18 16 17 30 32
overlap 1.000 0.999 1.000 1.000 0.998 0.973 0.947 0.962 0.802 0.593
alpha 21 22 23 24 25 26 27 28 29 30
beta 19 21 22 20 23 24 27 25 26 28
overlap 0.988 0.893 0.897 0.971 0.982 0.978 0.976 0.908 0.890 0.950
alpha 31 32 33 34 35 36 37 38 39 40
beta 29 31 34 35 33 36 37 38 39 40
overlap 0.890 0.685 0.989 0.989 0.998 0.817 0.817 0.909 0.903 0.896
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 47 46 45 48 50 49
overlap 0.896 0.993 1.000 0.999 0.998 0.998 0.999 0.995 0.910 0.883
alpha 51 52 53 54 55 56 57 58 59 60
beta 52 51 53 54 56 55 57 58 61 59
overlap 0.885 0.914 0.979 0.983 0.962 0.962 0.994 0.993 0.996 0.994
alpha 61 62 63 64 65 66 67 68 69 70
beta 60 62 63 65 64 66 67 68 69 71
overlap 0.992 0.998 0.998 0.998 0.998 0.999 0.999 0.992 0.993 0.994
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 73 72 75 74 76 78 77 79 80
overlap 0.993 0.935 0.937 0.993 0.992 0.995 0.993 0.994 0.998 1.000
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 89 90 86 87 88
overlap 1.000 1.000 1.000 0.997 0.998 0.802 0.819 0.996 0.866 0.853
alpha 91 92 93 94 95 96 97 98 99 100
beta 92 91 93 94 95 96 97 98 99 100
overlap 0.968 0.962 0.999 1.000 1.000 1.000 1.000 1.000 1.000 0.988
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 103 102 104 105 106 107 109 108 110
overlap 0.985 0.997 0.996 0.997 1.000 1.000 1.000 0.992 0.992 0.999
alpha 111 112 113 114 115 116 117 118 119 120
beta 113 114 112 111 116 115 117 118 119 120
overlap 0.688 0.754 0.830 0.851 0.814 0.768 1.000 1.000 1.000 1.000
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 125 124 126 127 128 129 130
overlap 1.000 0.973 0.980 0.980 0.975 0.998 1.000 1.000 1.000 1.000
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 134 133 135 136 137 140 139 138
overlap 1.000 1.000 0.999 0.999 1.000 1.000 1.000 0.993 0.999 0.992
alpha 141 142
beta 141 142
overlap 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 6.0046 (Exact = 6.0000)
center of mass
--------------
x = 0.01044870 y = -0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 -0.000000000000 0.000000000000
-0.000000000000 155.286242205781 0.000000000000
0.000000000000 0.000000000000 155.286242205781
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -21.000000 -17.000000 38.000000
1 1 0 0 -2.936189 -8.349248 -7.431675 12.844734
1 0 1 0 0.001625 0.000351 0.001274 -0.000000
1 0 0 1 0.004033 0.004343 -0.000310 0.000000
2 2 0 0 -35.364794 -63.308544 -46.017827 73.961577
2 1 1 0 0.003706 0.000677 0.003029 0.000000
2 1 0 1 0.006380 0.004951 0.001429 -0.000000
2 0 2 0 -30.038055 -20.194087 -9.843969 0.000000
2 0 1 1 0.007304 0.008317 -0.001013 -0.000000
2 0 0 2 -30.179375 -20.347031 -9.832343 0.000000
Task times cpu: 51.2s wall: 56.7s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-105539.movecs
Output is written to : homo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 35 is plotted
max element 9.858492827643911E-002
Task times cpu: 0.6s wall: 0.8s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-105539.movecs
Output is written to : lumo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 36 is plotted
max element 0.141008466883094
Task times cpu: 0.5s wall: 0.8s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-105539.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 0.413190067923803
Task times cpu: 0.5s wall: 0.8s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-105539.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 0.471846283072920
Task times cpu: 0.6s wall: 0.8s
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: 3.17e+04 3.17e+04 2.53e+05 1.54e+05 3.72e+04 0 0 5.17e+04
number of processes/call -8.27e+12 4.51e+12 8.61e+13 0.00e+00 0.00e+00
bytes total: 1.23e+10 3.88e+09 4.42e+09 0.00e+00 0.00e+00 4.13e+05
bytes remote: 4.30e+09 6.55e+08 2.50e+09 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 6781824 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 40 57
current total bytes 0 0
maximum total bytes 478600 59681640
maximum total K-bytes 479 59682
maximum total M-bytes 1 60
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: 2083.9s wall: 2347.6s
# MYMACHINENAME: Eric Bylaska - constance.pnl.gov :MYMACHINENAME