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 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-we17661.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS0
scratch_dir /home/bylaska/Projects/Work/RUNARROWS0
######################### START NWCHEM INPUT DECK - NWJOB 119207 ########################
#
# NWChemJobId: 6069ef917d5b0ec8df6ab351
#
# NWChem Input Generation (tnt_submit5) - The current time is Sun Apr 4 09:55:39 2021
# - adding tag homolumoresubmitjob:60365:homolumoresubmitjob osmiles:O.[Th]:osmiles to input deck.
#
# - pubchem_synonyms = ['Thoriumhydrat']
#
# - queue_number = 119207
# - mformula = O1Th1
# - name = /srv/arrows/Projects/Work/homolumo-60365.xyz theory{dft} xc{pbe} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{1} basisHZ{default} mult{10} property{mo_coefficients}
# - smiles = O.[Th]
# - csmiles = O.[Th]
# - InChI = InChI=1S/H2O.Th/h1H2;
# - InChIKey = VREKERNTFZUDQZ-UHFFFAOYSA-N
# - pubchem_cid = 57470146
# - pubchem_smiles = O.[Th]
# - pubchem_iupac = thorium;hydrate
# - pubchem_synonym0 = Thoriumhydrat
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = pbe
# - basis = 6-311++G(2d,2p)
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = pbe
# - basis_property = 6-311++G(2d,2p)
# - basisHZ_property = default
# - type = cb
# - solvation_type = COSMO
# - charge = 1
# - mult = 10
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
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# \__ __/
# \__ __/
# \__ __/
# \_ _/
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# O
#
#
#
#
#
#
#
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#
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title "swnc: cb theory=dft xc=pbe formula=O1Th1 charge=1 mult=10"
#machinejob:Shirky
#vtag= homolumoresubmitjob:60365:homolumoresubmitjob osmiles:O.[Th]:osmiles
echo
start dft-pbe-119207
memory 1900 mb
charge 1
geometry units angstroms print xyz noautosym noautoz
Th -0.988215 0.000000 0.000000
O 2.862233 0.000000 0.000000
end
basis "ao basis" cartesian print
O library 6-311++G(2d,2p)
Th library stuttgart_rsc_1997
end
ecp
Th library stuttgart_rsc_1997
end
dft
print "final vectors"
direct
noio
grid nodisk
mult 10
xc xpbe96 cpbe96
iterations 5001
end
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 2.223000 1.576000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Alpha_Orbital
vectors dft-pbe-119207.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
53
gaussian
output homo-alpha.cube
end
task dplot
dplot
TITLE LUMO_Alpha_Orbital
vectors dft-pbe-119207.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
54
gaussian
output lumo-alpha.cube
end
task dplot
dplot
TITLE HOMO_Beta_Orbital
vectors dft-pbe-119207.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
44
gaussian
output homo-beta.cube
end
task dplot
dplot
TITLE LUMO_Beta_Orbital
vectors dft-pbe-119207.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
45
gaussian
output lumo-beta.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 119207 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.8
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2018
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = we17661
program = /home/bylaska/bin/nwchem
date = Sun Apr 4 14:03:04 2021
compiled = Sat_Dec_01_20:10:48_2018
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = N/A
ga revision = 5.6.5
use scalapack = F
input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-we17661.nw
prefix = dft-pbe-119207.
data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-pbe-119207.db
status = startup
nproc = 8
time left = -1s
Memory information
------------------
heap = 62259198 doubles = 475.0 Mbytes
stack = 62259195 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/Projects/Work/RUNARROWS0
0 scratch = /home/bylaska/Projects/Work/RUNARROWS0
NWChem Input Module
-------------------
swnc: cb theory=dft xc=pbe formula=O1Th1 charge=1 mult=10
---------------------------------------------------------
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 Th 90.0000 -0.31432229 0.00000000 0.00000000
2 O 8.0000 3.53612571 0.00000000 0.00000000
Atomic Mass
-----------
Th 232.038200
O 15.994910
Effective nuclear repulsion energy (a.u.) 98.9515036380
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
XYZ format geometry
-------------------
2
geometry
Th -0.31432229 0.00000000 0.00000000
O 3.53612571 0.00000000 0.00000000
library name resolved from: .nwchemrc
library file name is:
Basis "ao basis" -> "" (cartesian)
-----
O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 8.58850000E+03 0.001895
1 S 1.29723000E+03 0.014386
1 S 2.99296000E+02 0.070732
1 S 8.73771000E+01 0.240001
1 S 2.56789000E+01 0.594797
1 S 3.74004000E+00 0.280802
2 S 4.21175000E+01 0.113889
2 S 9.62837000E+00 0.920811
2 S 2.85332000E+00 -0.003274
3 P 4.21175000E+01 0.036511
3 P 9.62837000E+00 0.237153
3 P 2.85332000E+00 0.819702
4 S 9.05661000E-01 1.000000
5 P 9.05661000E-01 1.000000
6 S 2.55611000E-01 1.000000
7 P 2.55611000E-01 1.000000
8 S 8.45000000E-02 1.000000
9 P 8.45000000E-02 1.000000
10 D 2.58400000E+00 1.000000
11 D 6.46000000E-01 1.000000
Th (Thorium)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.83486870E+03 0.001468
1 S 2.74524280E+02 0.006094
1 S 2.21589870E+01 -0.478115
1 S 1.74471510E+01 1.244762
1 S 1.00221390E+01 -1.473133
1 S 2.44750200E+00 1.137039
1 S 1.24802400E+00 0.326220
2 S 1.83486870E+03 -0.001365
2 S 2.74524280E+02 -0.005440
2 S 2.21589870E+01 0.220503
2 S 1.74471510E+01 -0.636936
2 S 1.00221390E+01 0.871063
2 S 2.44750200E+00 -1.135222
2 S 1.24802400E+00 -0.340301
3 S 1.83486870E+03 0.000513
3 S 2.74524280E+02 0.002042
3 S 2.21589870E+01 -0.072031
3 S 1.74471510E+01 0.212848
3 S 1.00221390E+01 -0.299218
3 S 2.44750200E+00 0.429801
3 S 1.24802400E+00 0.145315
4 S 5.71576000E-01 1.000000
5 S 2.71526000E-01 1.000000
6 S 7.71470000E-02 1.000000
7 S 3.25470000E-02 1.000000
8 S 1.00000000E-02 1.000000
9 P 3.68603750E+02 0.001155
9 P 8.49639590E+01 0.005800
9 P 1.43363210E+01 0.125889
9 P 9.03647600E+00 -0.313701
9 P 7.05107300E+00 -0.067623
9 P 2.96487100E+00 0.621673
10 P 3.68603750E+02 -0.000721
10 P 8.49639590E+01 -0.003853
10 P 1.43363210E+01 -0.078975
10 P 9.03647600E+00 0.263226
10 P 7.05107300E+00 -0.072194
10 P 2.96487100E+00 -0.427938
11 P 1.56941300E+00 1.000000
12 P 7.57040000E-01 1.000000
13 P 3.70513000E-01 1.000000
14 P 1.66661000E-01 1.000000
15 P 5.00000000E-02 1.000000
16 D 8.31947540E+01 0.000653
16 D 6.47692080E+01 -0.000434
16 D 1.44198460E+01 0.069186
16 D 1.06616640E+01 -0.169473
16 D 3.33545800E+00 0.423995
16 D 1.70196800E+00 0.509215
17 D 8.31947540E+01 0.000116
17 D 6.47692080E+01 -0.000341
17 D 1.44198460E+01 -0.018145
17 D 1.06616640E+01 0.048563
17 D 3.33545800E+00 -0.149709
17 D 1.70196800E+00 -0.183208
18 D 8.26027000E-01 1.000000
19 D 3.45231000E-01 1.000000
20 D 1.36413000E-01 1.000000
21 D 5.00000000E-02 1.000000
22 F 8.99833500E+01 0.000022
22 F 3.56813290E+01 0.001142
22 F 4.36051800E+00 0.056635
22 F 2.53487200E+00 0.235642
22 F 1.12299300E+00 0.391920
23 F 4.57411000E-01 1.000000
24 F 1.74074000E-01 1.000000
25 F 5.90870000E-02 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
Th stuttgart rsc 1997 25 105 8s7p6d4f
library name resolved from: .nwchemrc
library file name is:
**** WARNING Zero Coefficient **** on atom " Th"
angular momentum value:-1 standard basis set name: "stuttgart rsc 1997"
input line that generated warning:
3673: 2 1.000000000 0.000000000
Local ECP potential is zero and ignored
ECP "ecp basis" -> "" (cartesian)
-----
Th (Thorium) Replaces 60 electrons
-------------------------------------
Channel R-exponent Exponent Coefficients
------------ ---------------------------------------------------------
1 U-s Both 2.00 14.776424 455.055968
2 U-p Both 2.00 9.083184 177.691791
3 U-d Both 2.00 9.653858 197.232705
4 U-f Both 2.00 7.380766 82.908727
5 U-g Both 2.00 11.609025 -55.126419
pbe96 is a nonlocal functional; adding pw91lda local functional.
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: cb theory=dft xc=pbe formula=O1Th1 charge=1 mult=10
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
Th stuttgart rsc 1997 25 105 8s7p6d4f
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 30.000 2.223
2 8.000 1.576
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -0.59398299 0.00000000 0.00000000 2.223
2 6.68230866 0.00000000 0.00000000 1.576
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 128, 0 ) 0
2 ( 128, 0 ) 0
number of -cosmo- surface points = 256
molecular surface = 93.287 angstrom**2
molecular volume = 62.399 angstrom**3
G(cav/disp) = 1.326 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 : 37
Alpha electrons : 23
Beta electrons : 14
Charge : 1
Spin multiplicity: 10
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 134
number of shells: 36
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Th 1.80 123 15.0 590
O 0.60 49 15.0 434
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 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.16846E-09
Largest S eigenvalue : 9.16846E-09
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
9.17D-09
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -550.83152054
Renormalizing density from 38.29 to 37
Non-variational initial energy
------------------------------
Total energy = -474.118374
1-e energy = -842.563017
2-e energy = 335.460808
HOMO = -0.393484
LUMO = -0.229327
Time after variat. SCF: 8.0
Time prior to 1st pass: 8.0
Grid integrated density: 36.975477069521
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231446
Stack Space remaining (MW): 62.26 62258028
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -480.4154378052 -5.13D+02 8.39D-02 2.44D+00 15.3
2.21D-02 1.11D+00
d= 0,ls=0.5,diis 2 -472.8033696436 7.61D+00 2.32D-02 1.25D+01 22.7
1.34D-02 5.85D+00
d= 0,ls=0.5,diis 3 -479.9366037053 -7.13D+00 1.97D-02 2.09D+00 30.0
3.14D-03 8.83D-01
d= 0,ls=0.5,diis 4 -480.6948721450 -7.58D-01 1.34D-02 7.88D-01 37.4
3.31D-03 2.61D-01
d= 0,ls=0.5,diis 5 -481.0378495399 -3.43D-01 1.03D-02 2.48D-01 44.7
2.90D-03 6.18D-02
d= 0,ls=0.5,diis 6 -481.1884223263 -1.51D-01 9.08D-03 6.66D-02 52.0
5.78D-04 3.97D-03
d= 0,ls=0.5,diis 7 -481.2610837377 -7.27D-02 6.58D-03 2.32D-02 59.4
6.80D-04 4.08D-03
Resetting Diis
d= 0,ls=0.5,diis 8 -481.2919903346 -3.09D-02 4.76D-03 1.45D-02 66.7
8.84D-04 3.19D-03
d= 0,ls=0.5,diis 9 -481.3076922392 -1.57D-02 3.40D-03 6.16D-03 74.1
2.05D-04 1.79D-04
d= 0,ls=0.5,diis 10 -481.3168073618 -9.12D-03 2.57D-03 4.12D-03 81.5
5.51D-04 2.14D-04
d= 0,ls=0.5,diis 11 -481.3218375932 -5.03D-03 1.84D-03 4.27D-03 88.8
1.64D-04 8.29D-04
d= 0,ls=0.5,diis 12 -481.3254968771 -3.66D-03 1.53D-03 3.61D-03 96.1
3.36D-05 6.11D-04
d= 0,ls=0.5,diis 13 -481.3286527400 -3.16D-03 1.39D-03 2.47D-03 103.4
2.75D-04 3.11D-04
d= 0,ls=0.5,diis 14 -481.3307713998 -2.12D-03 1.23D-03 2.62D-03 110.8
9.02D-05 6.35D-04
d= 0,ls=0.5,diis 15 -481.3323960548 -1.62D-03 1.11D-03 2.60D-03 118.1
2.98D-05 7.61D-04
d= 0,ls=0.5,diis 16 -481.3337628636 -1.37D-03 1.03D-03 2.29D-03 125.5
4.08D-05 6.57D-04
d= 0,ls=0.5,diis 17 -481.3349566509 -1.19D-03 9.63D-04 1.83D-03 132.8
2.21D-05 5.16D-04
d= 0,ls=0.5,diis 18 -481.3359854251 -1.03D-03 8.30D-04 1.37D-03 140.2
1.05D-04 3.71D-04
d= 0,ls=0.5,diis 19 -481.3366648831 -6.79D-04 7.62D-04 1.47D-03 147.5
2.59D-05 5.40D-04
d= 0,ls=0.5,diis 20 -481.3372946021 -6.30D-04 7.27D-04 1.32D-03 154.9
2.59D-05 4.99D-04
d= 0,ls=0.5,diis 21 -481.3379063003 -6.12D-04 6.53D-04 9.62D-04 162.2
3.69D-05 3.25D-04
d= 0,ls=0.5,diis 22 -481.3383659362 -4.60D-04 6.06D-04 8.40D-04 169.6
9.82D-06 3.20D-04
d= 0,ls=0.5,diis 23 -481.3387677058 -4.02D-04 5.68D-04 6.96D-04 176.9
3.93D-05 2.62D-04
d= 0,ls=0.5,diis 24 -481.3391104074 -3.43D-04 5.20D-04 5.66D-04 184.2
1.16D-05 2.47D-04
d= 0,ls=0.5,diis 25 -481.3393967741 -2.86D-04 4.81D-04 4.75D-04 191.6
9.56D-06 2.10D-04
d= 0,ls=0.5,diis 26 -481.3396398058 -2.43D-04 4.42D-04 4.04D-04 198.9
1.24D-05 1.79D-04
d= 0,ls=0.5,diis 27 -481.3398436637 -2.04D-04 4.08D-04 3.48D-04 206.2
2.32D-05 1.40D-04
d= 0,ls=0.5,diis 28 -481.3400150206 -1.71D-04 3.78D-04 3.09D-04 213.6
1.41D-05 1.44D-04
d= 0,ls=0.5,diis 29 -481.3401644820 -1.49D-04 3.53D-04 2.69D-04 220.9
2.45D-05 1.36D-04
d= 0,ls=0.5,diis 30 -481.3402905323 -1.26D-04 3.24D-04 2.47D-04 228.3
1.53D-05 1.46D-04
d= 0,ls=0.5,diis 31 -481.3403969181 -1.06D-04 3.01D-04 2.32D-04 235.6
2.30D-05 1.47D-04
d= 0,ls=0.5,diis 32 -481.3405053469 -1.08D-04 2.81D-04 1.85D-04 243.0
8.47D-06 9.20D-05
d= 0,ls=0.5,diis 33 -481.3405947931 -8.94D-05 2.61D-04 1.57D-04 250.4
2.42D-05 7.37D-05
d= 0,ls=0.5,diis 34 -481.3406605836 -6.58D-05 2.44D-04 1.58D-04 257.7
3.45D-05 8.61D-05
d= 0,ls=0.5,diis 35 -481.3407108638 -5.03D-05 2.24D-04 1.77D-04 265.1
6.67D-06 1.26D-04
d= 0,ls=0.5,diis 36 -481.3407688942 -5.80D-05 2.13D-04 1.59D-04 272.4
7.34D-06 1.10D-04
d= 0,ls=0.5,diis 37 -481.3408287907 -5.99D-05 2.02D-04 1.28D-04 279.8
1.25D-05 8.38D-05
d= 0,ls=0.5,diis 38 -481.3408763666 -4.76D-05 1.90D-04 1.18D-04 287.2
9.58D-06 8.32D-05
d= 0,ls=0.5,diis 39 -481.3409177616 -4.14D-05 1.79D-04 1.11D-04 294.5
8.02D-06 8.28D-05
d= 0,ls=0.5,diis 40 -481.3409548354 -3.71D-05 1.68D-04 1.04D-04 302.5
3.25D-06 8.15D-05
d= 0,ls=0.5,diis 41 -481.3409914947 -3.67D-05 1.62D-04 8.98D-05 310.4
1.10D-05 6.88D-05
d= 0,ls=0.5,diis 42 -481.3410183699 -2.69D-05 1.57D-04 9.40D-05 318.3
1.35D-05 7.16D-05
d= 0,ls=0.5,diis 43 -481.3410408195 -2.24D-05 1.46D-04 1.03D-04 326.2
3.68D-06 8.10D-05
d= 0,ls=0.5,diis 44 -481.3410681109 -2.73D-05 1.38D-04 9.19D-05 334.1
8.72D-06 7.07D-05
d= 0,ls=0.5,diis 45 -481.3410967769 -2.87D-05 1.33D-04 7.36D-05 342.0
3.20D-06 5.18D-05
d= 0,ls=0.5,diis 46 -481.3411220371 -2.53D-05 1.27D-04 6.13D-05 349.8
7.06D-06 4.30D-05
d= 0,ls=0.5,diis 47 -481.3411421769 -2.01D-05 1.21D-04 5.80D-05 357.7
6.80D-06 4.24D-05
d= 0,ls=0.5,diis 48 -481.3411596037 -1.74D-05 1.16D-04 5.65D-05 365.6
3.27D-06 4.26D-05
d= 0,ls=0.5,diis 49 -481.3411761184 -1.65D-05 1.13D-04 5.37D-05 373.5
8.13D-06 4.01D-05
d= 0,ls=0.5,diis 50 -481.3411902005 -1.41D-05 1.10D-04 5.52D-05 381.5
3.45D-06 4.22D-05
d= 0,ls=0.5,diis 51 -481.3412051343 -1.49D-05 1.05D-04 5.09D-05 389.4
1.97D-06 3.94D-05
d= 0,ls=0.5,diis 52 -481.3412198790 -1.47D-05 1.01D-04 4.50D-05 397.3
2.17D-06 3.41D-05
d= 0,ls=0.5,diis 53 -481.3412343909 -1.45D-05 1.01D-04 3.73D-05 405.2
5.67D-06 2.81D-05
d= 0,ls=0.5,diis 54 -481.3412479553 -1.36D-05 9.54D-05 3.18D-05 413.1
3.04D-06 2.28D-05
d= 0,ls=0.5,diis 55 -481.3412607698 -1.28D-05 9.00D-05 2.51D-05 421.0
5.87D-06 1.72D-05
d= 0,ls=0.5,diis 56 -481.3412702611 -9.49D-06 8.66D-05 2.51D-05 428.9
7.81D-06 1.78D-05
d= 0,ls=0.5,diis 57 -481.3412775621 -7.30D-06 8.48D-05 2.81D-05 436.8
6.37D-06 2.11D-05
d= 0,ls=0.5,diis 58 -481.3412843971 -6.84D-06 8.39D-05 3.08D-05 444.7
7.23D-06 2.37D-05
d= 0,ls=0.5,diis 59 -481.3412907011 -6.30D-06 7.96D-05 3.39D-05 452.5
1.63D-06 2.69D-05
d= 0,ls=0.5,diis 60 -481.3412980705 -7.37D-06 8.08D-05 3.21D-05 460.4
6.97D-06 2.51D-05
d= 0,ls=0.5,diis 61 -481.3413042717 -6.20D-06 7.78D-05 3.35D-05 468.3
1.73D-06 2.75D-05
d= 0,ls=0.5,diis 62 -481.3413111091 -6.84D-06 7.78D-05 3.18D-05 476.2
3.01D-06 2.61D-05
d= 0,ls=0.5,diis 63 -481.3413181899 -7.08D-06 7.40D-05 2.92D-05 484.1
9.35D-07 2.30D-05
d= 0,ls=0.5,diis 64 -481.3413250817 -6.89D-06 8.08D-05 2.59D-05 492.0
7.09D-06 2.03D-05
d= 0,ls=0.5,diis 65 -481.3413312223 -6.14D-06 7.73D-05 2.57D-05 499.8
2.43D-06 2.02D-05
d= 0,ls=0.5,diis 66 -481.3413372776 -6.06D-06 7.47D-05 2.38D-05 507.7
1.67D-06 1.87D-05
d= 0,ls=0.5,diis 67 -481.3413431286 -5.85D-06 7.01D-05 2.17D-05 515.6
6.40D-06 1.74D-05
d= 0,ls=0.5,diis 68 -481.3413500123 -6.88D-06 6.58D-05 1.59D-05 523.5
1.76D-06 1.19D-05
d= 0,ls=0.5,diis 69 -481.3413555071 -5.49D-06 6.10D-05 1.31D-05 531.4
4.93D-06 9.42D-06
d= 0,ls=0.5,diis 70 -481.3413606661 -5.16D-06 5.77D-05 9.71D-06 539.3
1.39D-06 6.33D-06
d= 0,ls=0.5,diis 71 -481.3413649383 -4.27D-06 5.31D-05 8.02D-06 547.2
6.37D-06 5.23D-06
d= 0,ls=0.5,diis 72 -481.3413692169 -4.28D-06 5.01D-05 5.09D-06 555.1
1.93D-06 2.58D-06
d= 0,ls=0.5,diis 73 -481.3413727215 -3.50D-06 4.71D-05 3.79D-06 563.0
1.62D-06 1.85D-06
d= 0,ls=0.5,diis 74 -481.3413757610 -3.04D-06 4.39D-05 2.91D-06 570.9
1.22D-06 1.15D-06
d= 0,ls=0.5,diis 75 -481.3413783398 -2.58D-06 4.23D-05 2.53D-06 578.8
3.31D-06 9.44D-07
d= 0,ls=0.5,diis 76 -481.3413805834 -2.24D-06 4.12D-05 2.61D-06 586.6
3.54D-06 1.19D-06
d= 0,ls=0.5,diis 77 -481.3413826286 -2.05D-06 4.01D-05 2.88D-06 594.5
1.36D-06 1.59D-06
d= 0,ls=0.5,diis 78 -481.3413848594 -2.23D-06 4.55D-05 2.38D-06 602.4
1.19D-05 1.09D-06
d= 0,ls=0.5,diis 79 -481.3413861973 -1.34D-06 4.15D-05 4.53D-06 610.3
2.40D-06 3.75D-06
d= 0,ls=0.5,diis 80 -481.3413879984 -1.80D-06 4.23D-05 4.72D-06 618.1
3.69D-06 3.90D-06
d= 0,ls=0.5,diis 81 -481.3413895932 -1.59D-06 4.38D-05 5.58D-06 626.0
3.38D-06 4.75D-06
d= 0,ls=0.5,diis 82 -481.3413911440 -1.55D-06 3.75D-05 6.51D-06 633.9
5.14D-06 5.59D-06
d= 0,ls=0.5,diis 83 -481.3413934460 -2.30D-06 3.63D-05 4.48D-06 641.8
9.14D-06 3.53D-06
d= 0,ls=0.5,diis 84 -481.3413959025 -2.46D-06 3.80D-05 1.87D-06 649.7
9.95D-06 9.41D-07
d= 0,ls=0.5,diis 85 -481.3413970750 -1.17D-06 4.59D-05 3.07D-06 657.7
7.12D-06 2.59D-06
d= 0,ls=0.5,diis 86 -481.3413983159 -1.24D-06 4.21D-05 4.37D-06 665.6
1.74D-06 4.26D-06
d= 0,ls=0.5,diis 87 -481.3413999629 -1.65D-06 3.96D-05 4.20D-06 673.4
3.51D-06 4.07D-06
d= 0,ls=0.5,diis 88 -481.3414019353 -1.97D-06 3.86D-05 2.99D-06 681.3
9.83D-07 2.68D-06
d= 0,ls=0.5,diis 89 -481.3414035022 -1.57D-06 4.00D-05 2.77D-06 689.2
2.79D-06 2.50D-06
d= 0,ls=0.5,diis 90 -481.3414047904 -1.29D-06 3.82D-05 3.23D-06 697.1
9.83D-07 2.95D-06
d= 0,ls=0.5,diis 91 -481.3414062232 -1.43D-06 3.34D-05 3.03D-06 705.0
5.86D-06 2.60D-06
d= 0,ls=0.5,diis 92 -481.3414078697 -1.65D-06 3.02D-05 1.74D-06 712.9
2.10D-06 1.04D-06
d= 0,ls=0.5,diis 93 -481.3414091323 -1.26D-06 2.89D-05 1.21D-06 720.8
7.53D-07 5.71D-07
d= 0,ls=0.5,diis 94 -481.3414102068 -1.07D-06 2.78D-05 1.02D-06 728.7
7.13D-07 4.82D-07
d= 0,ls=0.5,diis 95 -481.3414112050 -9.98D-07 2.85D-05 8.80D-07 736.6
2.46D-06 3.82D-07
d= 0,ls=0.5,diis 96 -481.3414120942 -8.89D-07 2.95D-05 9.76D-07 744.6
2.70D-06 5.82D-07
d= 0,ls=0.5,diis 97 -481.3414129409 -8.47D-07 2.70D-05 1.15D-06 752.5
1.48D-06 8.67D-07
d= 0,ls=0.5,diis 98 -481.3414138741 -9.33D-07 3.18D-05 9.01D-07 760.4
4.79D-06 5.49D-07
d= 0,ls=0.5,diis 99 -481.3414145480 -6.74D-07 3.08D-05 1.52D-06 768.3
1.66D-06 1.32D-06
d= 0,ls=0.5,diis 100 -481.3414153699 -8.22D-07 3.03D-05 1.63D-06 776.1
1.13D-06 1.47D-06
d= 0,ls=0.5,diis 101 -481.3414161928 -8.23D-07 3.00D-05 1.68D-06 784.0
8.91D-07 1.54D-06
d= 0,ls=0.5,diis 102 -481.3414170162 -8.23D-07 2.52D-05 1.67D-06 791.9
5.13D-06 1.54D-06
d= 0,ls=0.5,diis 103 -481.3414180116 -9.95D-07 2.73D-05 8.32D-07 799.8
3.85D-06 4.78D-07
d= 0,ls=0.5,diis 104 -481.3414186191 -6.07D-07 2.51D-05 1.15D-06 807.7
2.93D-06 9.95D-07
d= 0,ls=0.5,diis 105 -481.3414194562 -8.37D-07 2.36D-05 6.92D-07 815.6
8.26D-07 4.80D-07
d= 0,ls=0.5,diis 106 -481.3414201305 -6.74D-07 2.55D-05 5.74D-07 823.5
2.32D-06 3.67D-07
d= 0,ls=0.5,diis 107 -481.3414207096 -5.79D-07 2.48D-05 7.29D-07 831.4
9.18D-07 5.96D-07
d= 0,ls=0.5,diis 108 -481.3414213061 -5.97D-07 2.28D-05 7.49D-07 839.2
1.09D-06 6.33D-07
d= 0,ls=0.5,diis 109 -481.3414219112 -6.05D-07 2.57D-05 6.12D-07 847.1
2.86D-06 4.43D-07
d= 0,ls=0.5,diis 110 -481.3414223853 -4.74D-07 2.24D-05 8.92D-07 855.0
1.38D-06 8.17D-07
d= 0,ls=0.5,diis 111 -481.3414229790 -5.94D-07 2.40D-05 6.72D-07 862.9
1.75D-06 5.27D-07
d= 0,ls=0.5,diis 112 -481.3414234578 -4.79D-07 2.53D-05 8.16D-07 870.8
1.79D-06 7.34D-07
d= 0,ls=0.5,diis 113 -481.3414239244 -4.67D-07 2.48D-05 9.80D-07 878.7
1.12D-06 9.61D-07
d= 0,ls=0.5,diis 114 -481.3414244339 -5.10D-07 2.23D-05 9.59D-07 886.6
1.40D-06 9.64D-07
d= 0,ls=0.5,diis 115 -481.3414250034 -5.69D-07 1.96D-05 6.98D-07 894.5
2.96D-06 6.27D-07
d= 0,ls=0.5,diis 116 -481.3414255510 -5.48D-07 2.05D-05 3.71D-07 902.4
1.96D-06 2.23D-07
d= 0,ls=0.5,diis 117 -481.3414259385 -3.87D-07 1.80D-05 4.60D-07 910.3
1.10D-06 3.74D-07
d= 0,ls=0.5,diis 118 -481.3414263507 -4.12D-07 2.45D-05 3.43D-07 918.1
4.44D-06 2.17D-07
d= 0,ls=0.5,diis 119 -481.3414266244 -2.74D-07 1.80D-05 7.34D-07 926.0
3.93D-06 7.74D-07
d= 0,ls=0.5,diis 120 -481.3414271130 -4.89D-07 1.80D-05 2.98D-07 933.9
1.61D-06 1.82D-07
d= 0,ls=0.5,diis 121 -481.3414274290 -3.16D-07 1.84D-05 3.55D-07 941.8
1.44D-06 2.80D-07
d= 0,ls=0.5,diis 122 -481.3414277273 -2.98D-07 1.63D-05 4.29D-07 949.7
1.00D-06 3.97D-07
d= 0,ls=0.5,diis 123 -481.3414280643 -3.37D-07 1.74D-05 3.19D-07 957.7
1.15D-06 2.43D-07
d= 0,ls=0.5,diis 124 -481.3414283502 -2.86D-07 1.92D-05 3.67D-07 965.6
2.03D-06 3.26D-07
d= 0,ls=0.5,diis 125 -481.3414286060 -2.56D-07 1.97D-05 5.04D-07 973.5
1.27D-06 5.39D-07
d= 0,ls=0.5,diis 126 -481.3414288747 -2.69D-07 1.78D-05 5.92D-07 981.4
7.73D-07 6.67D-07
d= 0,ls=0.5,diis 127 -481.3414292006 -3.26D-07 1.55D-05 4.76D-07 989.2
1.93D-06 5.04D-07
d= 0,ls=0.5,diis 128 -481.3414295285 -3.28D-07 1.48D-05 2.84D-07 997.1
4.46D-07 2.39D-07
d= 0,ls=0.5,diis 129 -481.3414297825 -2.54D-07 1.55D-05 2.56D-07 1005.1
1.08D-06 2.12D-07
d= 0,ls=0.5,diis 130 -481.3414300051 -2.23D-07 1.32D-05 2.96D-07 1012.9
1.80D-06 2.73D-07
d= 0,ls=0.5,diis 131 -481.3414302594 -2.54D-07 1.15D-05 1.65D-07 1020.8
1.03D-06 9.48D-08
d= 0,ls=0.5,diis 132 -481.3414304611 -2.02D-07 1.67D-05 1.14D-07 1028.8
3.80D-06 3.61D-08
d= 0,ls=0.5,diis 133 -481.3414306109 -1.50D-07 1.48D-05 2.90D-07 1036.6
5.77D-07 2.97D-07
d= 0,ls=0.5,diis 134 -481.3414308082 -1.97D-07 1.48D-05 2.88D-07 1044.5
7.56D-07 2.81D-07
d= 0,ls=0.5,diis 135 -481.3414309983 -1.90D-07 1.45D-05 3.06D-07 1052.4
5.29D-07 3.14D-07
d= 0,ls=0.5,diis 136 -481.3414311886 -1.90D-07 1.46D-05 3.05D-07 1060.3
6.47D-07 3.18D-07
d= 0,ls=0.5,diis 137 -481.3414313647 -1.76D-07 1.19D-05 3.29D-07 1068.2
3.33D-06 3.56D-07
d= 0,ls=0.5,diis 138 -481.3414315971 -2.32D-07 1.22D-05 1.17D-07 1076.1
1.51D-06 5.84D-08
d= 0,ls=0.5,diis 139 -481.3414317420 -1.45D-07 1.39D-05 1.55D-07 1084.0
2.13D-06 1.24D-07
d= 0,ls=0.5,diis 140 -481.3414318625 -1.20D-07 1.09D-05 2.62D-07 1091.9
2.41D-06 2.81D-07
d= 0,ls=0.5,diis 141 -481.3414320508 -1.88D-07 1.00D-05 1.12D-07 1099.8
5.29D-07 6.59D-08
d= 0,ls=0.5,diis 142 -481.3414321834 -1.33D-07 1.12D-05 1.00D-07 1107.7
1.12D-06 5.78D-08
d= 0,ls=0.5,diis 143 -481.3414323031 -1.20D-07 1.16D-05 1.33D-07 1115.6
1.14D-06 1.08D-07
d= 0,ls=0.5,diis 144 -481.3414324175 -1.14D-07 1.11D-05 1.73D-07 1123.5
4.14D-07 1.67D-07
d= 0,ls=0.5,diis 145 -481.3414325415 -1.24D-07 1.35D-05 1.69D-07 1131.4
2.41D-06 1.63D-07
d= 0,ls=0.5,diis 146 -481.3414326196 -7.81D-08 1.31D-05 3.12D-07 1139.2
7.60D-07 3.68D-07
d= 0,ls=0.5,diis 147 -481.3414327249 -1.05D-07 1.27D-05 3.59D-07 1147.2
4.61D-07 4.20D-07
d= 0,ls=0.5,diis 148 -481.3414328484 -1.24D-07 1.03D-05 3.56D-07 1155.0
3.08D-06 4.00D-07
d= 0,ls=0.5,diis 149 -481.3414330281 -1.80D-07 1.01D-05 1.42D-07 1162.9
1.57D-06 1.02D-07
d= 0,ls=0.5,diis 150 -481.3414331101 -8.20D-08 8.38D-06 1.97D-07 1170.8
2.36D-06 1.84D-07
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62230390
Stack Space remaining (MW): 62.26 62258028
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.5,diis 1 -481.4690791579 -1.28D-01 1.98D-03 2.26D-03 1186.9
8.78D-05 9.84D-05
d= 0,ls=0.5,diis 2 -481.4708317536 -1.75D-03 1.60D-03 1.00D-03 1195.5
4.55D-05 1.37D-05
d= 0,ls=0.5,diis 3 -481.4717249357 -8.93D-04 1.32D-03 5.73D-04 1204.0
3.23D-05 1.20D-05
d= 0,ls=0.5,diis 4 -481.4722709393 -5.46D-04 1.11D-03 3.61D-04 1212.6
4.30D-05 3.79D-06
d= 0,ls=0.5,diis 5 -481.4726667358 -3.96D-04 8.68D-04 2.55D-04 1221.2
2.15D-05 6.62D-06
d= 0,ls=0.5,diis 6 -481.4729572822 -2.91D-04 7.36D-04 1.84D-04 1229.8
2.29D-05 6.00D-07
d= 0,ls=0.5,diis 7 -481.4731886898 -2.31D-04 5.82D-04 1.47D-04 1238.3
2.31D-05 1.72D-06
d= 0,ls=0.5,diis 8 -481.4733767168 -1.88D-04 5.46D-04 1.17D-04 1246.9
2.47D-05 9.95D-07
d= 0,ls=0.5,diis 9 -481.4735332809 -1.57D-04 3.90D-04 1.04D-04 1255.5
4.99D-06 2.67D-06
d= 0,ls=0.5,diis 10 -481.4736537440 -1.20D-04 5.24D-04 8.39D-05 1264.1
4.30D-05 1.69D-06
d= 0,ls=0.5,diis 11 -481.4737515539 -9.78D-05 3.50D-04 9.91D-05 1272.7
1.22D-05 1.09D-05
d= 0,ls=0.5,diis 12 -481.4738320057 -8.05D-05 2.75D-04 8.95D-05 1281.3
3.71D-06 1.11D-05
d= 0,ls=0.5,diis 13 -481.4738951108 -6.31D-05 2.99D-04 7.29D-05 1289.8
1.57D-05 8.28D-06
d= 0,ls=0.5,diis 14 -481.4739456638 -5.06D-05 2.26D-04 7.40D-05 1298.4
3.55D-06 1.20D-05
d= 0,ls=0.5,diis 15 -481.4739842587 -3.86D-05 2.06D-04 6.29D-05 1307.0
3.09D-06 1.04D-05
d= 0,ls=0.5,diis 16 -481.4740127629 -2.85D-05 2.01D-04 4.97D-05 1315.6
1.09D-05 7.37D-06
d= 0,ls=0.5,diis 17 -481.4740382384 -2.55D-05 1.77D-04 4.36D-05 1324.2
4.03D-06 7.93D-06
d= 0,ls=0.5,diis 18 -481.4740581647 -1.99D-05 1.78D-04 3.41D-05 1332.8
4.63D-06 6.06D-06
d= 0,ls=0.5,diis 19 -481.4740728086 -1.46D-05 1.61D-04 2.96D-05 1341.4
1.06D-05 5.47D-06
d= 0,ls=0.5,diis 20 -481.4740872929 -1.45D-05 1.48D-04 2.75D-05 1350.0
1.42D-06 7.41D-06
d= 0,ls=0.5,diis 21 -481.4740990638 -1.18D-05 1.36D-04 2.24D-05 1358.5
3.31D-06 5.77D-06
d= 0,ls=0.5,diis 22 -481.4741074321 -8.37D-06 1.30D-04 1.75D-05 1367.1
3.01D-06 4.62D-06
d= 0,ls=0.5,diis 23 -481.4741157125 -8.28D-06 1.21D-04 1.42D-05 1375.7
2.51D-06 3.79D-06
d= 0,ls=0.5,diis 24 -481.4741252352 -9.52D-06 1.13D-04 1.22D-05 1384.3
1.43D-06 3.22D-06
d= 0,ls=0.5,diis 25 -481.4741330255 -7.79D-06 1.06D-04 9.99D-06 1392.9
4.76D-06 2.40D-06
d= 0,ls=0.5,diis 26 -481.4741407833 -7.76D-06 1.00D-04 9.17D-06 1401.4
4.37D-06 2.56D-06
d= 0,ls=0.5,diis 27 -481.4741477318 -6.95D-06 9.38D-05 8.57D-06 1410.0
3.19D-06 2.67D-06
d= 0,ls=0.5,diis 28 -481.4741547981 -7.07D-06 9.65D-05 7.91D-06 1418.6
6.12D-06 2.58D-06
d= 0,ls=0.5,diis 29 -481.4741604178 -5.62D-06 9.68D-05 8.09D-06 1427.2
8.14D-06 3.20D-06
d= 0,ls=0.5,diis 30 -481.4741660763 -5.66D-06 8.65D-05 9.91D-06 1435.8
1.76D-06 4.95D-06
d= 0,ls=0.5,diis 31 -481.4741706417 -4.57D-06 8.84D-05 9.36D-06 1444.3
6.33D-06 4.42D-06
d= 0,ls=0.5,diis 32 -481.4741756192 -4.98D-06 8.14D-05 1.05D-05 1452.9
1.28D-06 5.66D-06
d= 0,ls=0.5,diis 33 -481.4741801158 -4.50D-06 7.83D-05 9.79D-06 1461.5
1.90D-06 4.98D-06
d= 0,ls=0.5,diis 34 -481.4741834391 -3.32D-06 7.95D-05 9.06D-06 1470.1
4.22D-06 4.62D-06
d= 0,ls=0.5,diis 35 -481.4741864209 -2.98D-06 7.60D-05 9.45D-06 1478.6
1.11D-06 5.40D-06
d= 0,ls=0.5,diis 36 -481.4741893151 -2.89D-06 7.61D-05 8.31D-06 1487.2
3.92D-06 4.39D-06
d= 0,ls=0.5,diis 37 -481.4741940218 -4.71D-06 7.31D-05 8.88D-06 1495.8
2.26D-06 5.15D-06
d= 0,ls=0.5,diis 38 -481.4741980200 -4.00D-06 6.97D-05 7.74D-06 1504.4
3.34D-06 4.19D-06
d= 0,ls=0.5,diis 39 -481.4742015985 -3.58D-06 6.59D-05 5.84D-06 1513.0
1.91D-06 2.65D-06
d= 0,ls=0.5,diis 40 -481.4742045848 -2.99D-06 6.42D-05 4.49D-06 1521.6
3.29D-06 1.52D-06
d= 0,ls=0.5,diis 41 -481.4742085173 -3.93D-06 7.37D-05 4.34D-06 1530.2
1.21D-05 1.64D-06
d= 0,ls=0.5,diis 42 -481.4742137188 -5.20D-06 6.60D-05 7.38D-06 1538.8
1.97D-06 4.91D-06
d= 0,ls=0.5,diis 43 -481.4742192322 -5.51D-06 6.58D-05 7.61D-06 1547.3
2.63D-06 4.94D-06
d= 0,ls=0.5,diis 44 -481.4742234105 -4.18D-06 6.27D-05 7.70D-06 1555.9
3.81D-06 5.24D-06
d= 0,ls=0.5,diis 45 -481.4742267838 -3.37D-06 6.35D-05 5.87D-06 1564.5
4.07D-06 3.66D-06
d= 0,ls=0.5,diis 46 -481.4742302778 -3.49D-06 6.15D-05 6.15D-06 1573.0
1.13D-06 4.33D-06
d= 0,ls=0.5,diis 47 -481.4742335598 -3.28D-06 6.98D-05 5.81D-06 1581.6
8.81D-06 3.98D-06
d= 0,ls=0.5,diis 48 -481.4742374756 -3.92D-06 7.06D-05 8.63D-06 1590.2
5.40D-06 7.52D-06
d= 0,ls=0.5,diis 49 -481.4742427363 -5.26D-06 6.49D-05 1.10D-05 1598.8
6.70D-06 1.00D-05
d= 0,ls=0.5,diis 50 -481.4742482560 -5.52D-06 6.58D-05 7.92D-06 1607.4
6.47D-06 6.21D-06
d= 0,ls=0.5,diis 51 -481.4742533238 -5.07D-06 6.58D-05 9.88D-06 1616.0
3.30D-06 8.56D-06
d= 0,ls=0.5,diis 52 -481.4742570454 -3.72D-06 6.35D-05 1.00D-05 1624.5
1.05D-06 9.08D-06
d= 0,ls=0.5,diis 53 -481.4742606838 -3.64D-06 6.22D-05 9.45D-06 1633.0
1.07D-06 8.48D-06
d= 0,ls=0.5,diis 54 -481.4742636493 -2.97D-06 6.19D-05 8.89D-06 1641.5
4.10D-06 8.00D-06
d= 0,ls=0.5,diis 55 -481.4742653192 -1.67D-06 5.92D-05 7.30D-06 1650.0
8.08D-07 6.71D-06
d= 0,ls=0.5,diis 56 -481.4742670912 -1.77D-06 6.01D-05 6.31D-06 1658.5
1.79D-06 5.81D-06
d= 0,ls=0.5,diis 57 -481.4742708701 -3.78D-06 5.56D-05 6.11D-06 1667.0
9.66D-07 5.68D-06
d= 0,ls=0.5,diis 58 -481.4742751742 -4.30D-06 6.05D-05 5.37D-06 1675.5
5.58D-06 4.72D-06
d= 0,ls=0.5,diis 59 -481.4742801321 -4.96D-06 5.57D-05 6.91D-06 1684.0
9.63D-07 6.74D-06
d= 0,ls=0.5,diis 60 -481.4742845897 -4.46D-06 5.27D-05 6.59D-06 1692.5
1.36D-06 6.27D-06
d= 0,ls=0.5,diis 61 -481.4742895079 -4.92D-06 4.90D-05 5.93D-06 1701.8
2.06D-06 5.28D-06
d= 0,ls=0.5,diis 62 -481.4742935984 -4.09D-06 4.72D-05 4.71D-06 1710.7
9.95D-07 3.84D-06
d= 0,ls=0.5,diis 63 -481.4742964183 -2.82D-06 4.89D-05 4.13D-06 1718.7
2.79D-06 3.40D-06
d= 0,ls=0.5,diis 64 -481.4742992181 -2.80D-06 4.57D-05 4.26D-06 1726.7
7.52D-07 3.73D-06
d= 0,ls=0.5,diis 65 -481.4743010891 -1.87D-06 4.25D-05 3.63D-06 1734.7
9.09D-07 3.15D-06
d= 0,ls=0.5,diis 66 -481.4743029920 -1.90D-06 4.16D-05 2.92D-06 1742.8
2.25D-06 2.38D-06
d= 0,ls=0.5,diis 67 -481.4743056907 -2.70D-06 3.94D-05 3.00D-06 1750.8
1.60D-06 2.54D-06
d= 0,ls=0.5,diis 68 -481.4743093062 -3.62D-06 3.79D-05 2.81D-06 1758.8
2.08D-06 2.21D-06
d= 0,ls=0.5,diis 69 -481.4743134514 -4.15D-06 3.48D-05 2.96D-06 1766.8
2.19D-06 2.27D-06
d= 0,ls=0.5,diis 70 -481.4743168621 -3.41D-06 3.31D-05 2.36D-06 1774.8
1.52D-06 1.47D-06
d= 0,ls=0.5,diis 71 -481.4743188186 -1.96D-06 3.17D-05 1.82D-06 1782.9
1.12D-06 9.86D-07
d= 0,ls=0.5,diis 72 -481.4743190535 -2.35D-07 3.44D-05 1.31D-06 1790.9
7.14D-06 6.20D-07
d= 0,ls=0.5,diis 73 -481.4743209405 -1.89D-06 3.29D-05 2.16D-06 1799.0
1.24D-06 1.66D-06
d= 0,ls=0.5,diis 74 -481.4743227132 -1.77D-06 3.27D-05 2.21D-06 1807.0
1.23D-06 1.70D-06
d= 0,ls=0.5,diis 75 -481.4743244675 -1.75D-06 3.16D-05 2.27D-06 1815.0
6.79D-07 1.74D-06
d= 0,ls=0.5,diis 76 -481.4743256832 -1.22D-06 3.08D-05 2.18D-06 1823.0
1.33D-06 1.65D-06
d= 0,ls=0.5,diis 77 -481.4743256580 2.53D-08 2.89D-05 1.67D-06 1830.9
2.12D-07 1.18D-06
d= 0,ls=0.5,diis 78 -481.4743256222 3.58D-08 3.26D-05 1.41D-06 1838.9
4.79D-06 9.62D-07
d= 0,ls=0.5,diis 79 -481.4743268308 -1.21D-06 3.54D-05 2.17D-06 1847.0
3.08D-06 1.84D-06
d= 0,ls=0.5,diis 80 -481.4743276615 -8.31D-07 3.17D-05 2.77D-06 1855.0
1.20D-06 2.49D-06
d= 0,ls=0.5,diis 81 -481.4743287904 -1.13D-06 2.99D-05 2.92D-06 1863.0
3.39D-07 2.59D-06
d= 0,ls=0.5,diis 82 -481.4743298518 -1.06D-06 2.88D-05 2.82D-06 1871.0
8.70D-07 2.38D-06
d= 0,ls=0.5,diis 83 -481.4743302971 -4.45D-07 2.73D-05 2.51D-06 1879.0
1.51D-06 2.08D-06
d= 0,ls=0.5,diis 84 -481.4743300599 2.37D-07 2.91D-05 1.97D-06 1887.0
1.60D-06 1.53D-06
d= 0,ls=0.5,diis 85 -481.4743292337 8.26D-07 2.73D-05 1.95D-06 1895.0
4.28D-07 1.64D-06
d= 0,ls=0.5,diis 86 -481.4743285235 7.10D-07 2.51D-05 1.74D-06 1903.1
1.73D-06 1.47D-06
d= 0,ls=0.5,diis 87 -481.4743281276 3.96D-07 2.43D-05 1.28D-06 1911.0
1.53D-06 9.37D-07
d= 0,ls=0.5,diis 88 -481.4743269989 1.13D-06 2.24D-05 9.21D-07 1919.1
2.79D-06 6.28D-07
d= 0,ls=0.5,diis 89 -481.4743262655 7.33D-07 2.04D-05 4.95D-07 1927.1
1.25D-06 1.81D-07
d= 0,ls=0.5,diis 90 -481.4743261345 1.31D-07 2.00D-05 4.05D-07 1935.1
1.51D-06 1.18D-07
d= 0,ls=0.5,diis 91 -481.4743265504 -4.16D-07 2.13D-05 4.29D-07 1943.1
3.31D-06 1.65D-07
d= 0,ls=0.5,diis 92 -481.4743277436 -1.19D-06 2.22D-05 6.48D-07 1951.2
2.91D-06 4.06D-07
d= 0,ls=0.5,diis 93 -481.4743297805 -2.04D-06 2.14D-05 9.85D-07 1959.2
9.63D-07 7.04D-07
d= 0,ls=0.5,diis 94 -481.4743313603 -1.58D-06 2.10D-05 1.10D-06 1967.2
1.16D-06 7.79D-07
d= 0,ls=0.5,diis 95 -481.4743322481 -8.88D-07 1.98D-05 1.15D-06 1975.2
2.63D-06 8.40D-07
d= 0,ls=0.5,diis 96 -481.4743320085 2.40D-07 2.03D-05 6.56D-07 1983.1
3.26D-06 3.80D-07
d= 0,ls=0.5,diis 97 -481.4743324996 -4.91D-07 1.83D-05 8.92D-07 1990.9
2.43D-06 6.82D-07
d= 0,ls=0.5,diis 98 -481.4743325460 -4.63D-08 1.78D-05 5.52D-07 1998.7
6.25D-07 3.20D-07
d= 0,ls=0.5,diis 99 -481.4743329009 -3.55D-07 1.92D-05 5.06D-07 2006.5
1.98D-06 3.03D-07
d= 0,ls=0.5,diis 100 -481.4743337526 -8.52D-07 1.72D-05 6.31D-07 2014.3
2.01D-06 4.58D-07
d= 0,ls=0.5,diis 101 -481.4743338839 -1.31D-07 1.69D-05 4.00D-07 2022.1
7.90D-07 2.19D-07
d= 0,ls=0.5,diis 102 -481.4743341815 -2.98D-07 1.93D-05 3.75D-07 2029.9
3.20D-06 2.16D-07
d= 0,ls=0.5,diis 103 -481.4743350546 -8.73D-07 1.61D-05 5.92D-07 2037.7
3.56D-06 4.83D-07
d= 0,ls=0.5,diis 104 -481.4743357167 -6.62D-07 1.72D-05 2.96D-07 2045.5
2.76D-06 1.15D-07
d= 0,ls=0.5,diis 105 -481.4743370211 -1.30D-06 1.64D-05 4.42D-07 2053.3
6.63D-07 2.80D-07
d= 0,ls=0.5,diis 106 -481.4743381146 -1.09D-06 1.52D-05 4.60D-07 2061.1
7.26D-07 2.95D-07
d= 0,ls=0.5,diis 107 -481.4743386458 -5.31D-07 1.49D-05 3.55D-07 2068.9
4.15D-07 1.89D-07
d= 0,ls=0.5,diis 108 -481.4743391927 -5.47D-07 1.91D-05 3.30D-07 2076.6
3.45D-06 1.73D-07
d= 0,ls=0.5,diis 109 -481.4743400983 -9.06D-07 1.77D-05 5.53D-07 2084.5
1.06D-06 4.44D-07
d= 0,ls=0.5,diis 110 -481.4743409639 -8.66D-07 1.67D-05 5.92D-07 2092.3
6.31D-07 4.79D-07
d= 0,ls=0.5,diis 111 -481.4743418587 -8.95D-07 1.58D-05 6.06D-07 2100.1
1.17D-06 4.83D-07
d= 0,ls=0.5,diis 112 -481.4743420866 -2.28D-07 1.59D-05 4.57D-07 2107.9
7.66D-07 3.31D-07
d= 0,ls=0.5,diis 113 -481.4743423966 -3.10D-07 1.56D-05 4.56D-07 2115.7
4.40D-07 3.47D-07
d= 0,ls=0.5,diis 114 -481.4743426632 -2.67D-07 1.47D-05 4.21D-07 2123.4
6.33D-07 3.17D-07
d= 0,ls=0.5,diis 115 -481.4743428156 -1.52D-07 1.48D-05 3.30D-07 2131.2
7.10D-07 2.19D-07
d= 0,ls=0.5,diis 116 -481.4743431282 -3.13D-07 1.49D-05 3.29D-07 2139.0
7.99D-07 2.25D-07
d= 0,ls=0.5,diis 117 -481.4743434576 -3.29D-07 1.37D-05 3.27D-07 2146.9
8.36D-07 2.25D-07
d= 0,ls=0.5,diis 118 -481.4743434824 -2.47D-08 1.32D-05 2.38D-07 2154.7
2.08D-07 1.31D-07
d= 0,ls=0.5,diis 119 -481.4743434405 4.18D-08 1.38D-05 1.98D-07 2162.5
1.44D-06 9.61D-08
d= 0,ls=0.5,diis 120 -481.4743437538 -3.13D-07 1.22D-05 2.28D-07 2170.3
1.02D-06 1.29D-07
d= 0,ls=0.5,diis 121 -481.4743439079 -1.54D-07 1.20D-05 1.68D-07 2178.1
4.84D-07 5.96D-08
d= 0,ls=0.5,diis 122 -481.4743440495 -1.42D-07 1.22D-05 1.61D-07 2185.9
7.41D-07 5.92D-08
d= 0,ls=0.5,diis 123 -481.4743441028 -5.33D-08 1.15D-05 1.64D-07 2193.7
2.29D-07 6.93D-08
d= 0,ls=0.5,diis 124 -481.4743439846 1.18D-07 1.19D-05 1.39D-07 2201.5
8.34D-07 4.61D-08
d= 0,ls=0.5,diis 125 -481.4743439853 -7.18D-10 1.13D-05 1.45D-07 2209.3
1.59D-07 5.50D-08
d= 0,ls=0.5,diis 126 -481.4743439824 2.84D-09 1.19D-05 1.32D-07 2217.1
9.94D-07 4.30D-08
d= 0,ls=0.5,diis 127 -481.4743441311 -1.49D-07 1.11D-05 1.48D-07 2224.8
2.00D-07 6.04D-08
d= 0,ls=0.5,diis 128 -481.4743442396 -1.08D-07 1.13D-05 1.32D-07 2232.7
5.70D-07 4.31D-08
d= 0,ls=0.5,diis 129 -481.4743443549 -1.15D-07 1.09D-05 1.33D-07 2240.5
1.73D-07 4.65D-08
d= 0,ls=0.5,diis 130 -481.4743444337 -7.88D-08 1.07D-05 1.24D-07 2248.2
2.20D-07 3.72D-08
d= 0,ls=0.5,diis 131 -481.4743445379 -1.04D-07 1.09D-05 1.17D-07 2256.1
5.36D-07 3.09D-08
d= 0,ls=0.5,diis 132 -481.4743446636 -1.26D-07 1.04D-05 1.13D-07 2263.9
1.38D-07 2.81D-08
d= 0,ls=0.5,diis 133 -481.4743447528 -8.92D-08 9.91D-06 1.02D-07 2271.7
1.08D-07 1.76D-08
Total DFT energy = -481.474344788807
One electron energy = -847.249959442263
Coulomb energy = 373.182902269878
Exchange-Corr. energy = -33.600294455554
Nuclear repulsion energy = 32.983834545987
COSMO energy = -6.790827706855
Numeric. integr. density = 36.999999978907
Total iterative time = 2271.1s
COSMO solvation results
-----------------------
gas phase energy = -481.341433239070
sol phase energy = -481.474344788807
(electrostatic) solvation energy = 0.132911549736 ( 83.40 kcal/mol)
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.928114D+01
MO Center= 3.5D+00, 5.3D-12, 1.6D-11, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.552156 2 O s 107 0.462242 2 O s
115 0.032126 2 O s 111 0.028614 2 O s
Vector 2 Occ=1.000000D+00 E=-1.053870D+01
MO Center= -3.1D-01, 1.3D-07, 1.3D-07, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.020641 1 Th s 39 0.109528 1 Th dyy
41 0.109516 1 Th dzz 5 -0.103085 1 Th s
36 0.102425 1 Th dxx 33 0.093066 1 Th dyy
35 0.092796 1 Th dzz 30 0.086210 1 Th dxx
4 0.065547 1 Th s 2 -0.036087 1 Th s
Vector 3 Occ=1.000000D+00 E=-6.661775D+00
MO Center= -3.1D-01, 1.1D-07, 1.0D-07, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.486110 1 Th px 9 0.440705 1 Th px
18 0.111966 1 Th px 21 -0.059964 1 Th px
Vector 4 Occ=1.000000D+00 E=-6.657845D+00
MO Center= -3.1D-01, 3.9D-08, 1.1D-07, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.486918 1 Th py 10 0.439529 1 Th py
19 0.098313 1 Th py 17 -0.047971 1 Th pz
11 -0.043325 1 Th pz 22 -0.043518 1 Th py
Vector 5 Occ=1.000000D+00 E=-6.656329D+00
MO Center= -3.1D-01, 1.0D-07, 3.6D-08, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.486727 1 Th pz 11 0.439427 1 Th pz
20 0.099079 1 Th pz 16 0.048006 1 Th py
23 -0.044490 1 Th pz 10 0.043319 1 Th py
Vector 6 Occ=1.000000D+00 E=-3.333343D+00
MO Center= -3.1D-01, 7.1D-08, 7.8D-08, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.924728 1 Th dxx 33 -0.525373 1 Th dyy
35 -0.400353 1 Th dzz 42 0.209899 1 Th dxx
45 -0.117744 1 Th dyy 36 0.091933 1 Th dxx
47 -0.090150 1 Th dzz 39 -0.051437 1 Th dyy
41 -0.038650 1 Th dzz 34 0.035117 1 Th dyz
Vector 7 Occ=1.000000D+00 E=-3.332590D+00
MO Center= -3.1D-01, 4.4D-08, 7.9D-08, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.601517 1 Th dxy 43 0.359257 1 Th dxy
32 -0.173077 1 Th dxz 37 0.159637 1 Th dxy
44 -0.038872 1 Th dxz 49 0.027733 1 Th dxy
Vector 8 Occ=1.000000D+00 E=-3.331549D+00
MO Center= -3.1D-01, 7.5D-08, 3.6D-08, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.600845 1 Th dxz 44 0.359435 1 Th dxz
31 0.173151 1 Th dxy 38 0.159125 1 Th dxz
43 0.038831 1 Th dxy 50 0.027765 1 Th dxz
Vector 9 Occ=1.000000D+00 E=-3.326879D+00
MO Center= -3.1D-01, 4.1D-08, 4.8D-08, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.567139 1 Th dyz 46 0.347847 1 Th dyz
33 0.200161 1 Th dyy 35 -0.198300 1 Th dzz
40 0.159371 1 Th dyz 45 0.044388 1 Th dyy
47 -0.044064 1 Th dzz 52 0.026254 1 Th dyz
Vector 10 Occ=1.000000D+00 E=-3.326417D+00
MO Center= -3.1D-01, 4.7D-08, 4.8D-08, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -0.817644 1 Th dzz 33 0.743389 1 Th dyy
34 -0.396677 1 Th dyz 47 -0.181843 1 Th dzz
45 0.164955 1 Th dyy 46 -0.088111 1 Th dyz
41 -0.082550 1 Th dzz 39 0.075311 1 Th dyy
30 0.074260 1 Th dxx 40 -0.040126 1 Th dyz
Vector 11 Occ=1.000000D+00 E=-1.640211D+00
MO Center= -3.1D-01, 1.1D-06, 1.1D-06, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.977995 1 Th s 2 0.549530 1 Th s
5 0.548611 1 Th s 3 -0.522424 1 Th s
1 -0.104995 1 Th s 41 -0.030904 1 Th dzz
39 -0.030259 1 Th dyy
Vector 12 Occ=1.000000D+00 E=-1.220592D+00
MO Center= 3.5D+00, 1.6D-09, 1.4D-09, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.721321 2 O s 115 0.326220 2 O s
107 -0.215828 2 O s 106 -0.140590 2 O s
132 0.029930 2 O dyy 134 0.029928 2 O dzz
129 0.029577 2 O dxx
Vector 13 Occ=1.000000D+00 E=-8.337981D-01
MO Center= -3.1D-01, 6.4D-07, 6.8D-07, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.811408 1 Th px 12 0.371753 1 Th px
24 0.318822 1 Th px 15 -0.306811 1 Th px
18 0.242568 1 Th px 79 -0.094919 1 Th fxyy
81 -0.094616 1 Th fxzz 76 -0.071678 1 Th fxxx
27 0.042481 1 Th px 91 -0.029916 1 Th fxzz
Vector 14 Occ=1.000000D+00 E=-8.096914D-01
MO Center= -3.2D-01, -1.6D-07, 6.9D-07, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.745454 1 Th py 13 0.361471 1 Th py
25 0.308693 1 Th py 16 -0.296551 1 Th py
19 0.255312 1 Th py 23 -0.202510 1 Th pz
14 -0.097806 1 Th pz 26 -0.083056 1 Th pz
17 0.080262 1 Th pz 84 -0.071459 1 Th fyzz
Vector 15 Occ=1.000000D+00 E=-8.090960D-01
MO Center= -3.1D-01, 1.2D-07, -9.5D-07, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.746711 1 Th pz 14 0.361481 1 Th pz
26 0.307794 1 Th pz 17 -0.296622 1 Th pz
20 0.254964 1 Th pz 22 0.201071 1 Th py
13 0.097728 1 Th py 25 0.083683 1 Th py
16 -0.080172 1 Th py 83 -0.071522 1 Th fyyz
Vector 16 Occ=1.000000D+00 E=-6.634485D-01
MO Center= 3.5D+00, 1.2D-10, 2.3D-10, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.527586 2 O py 109 0.358747 2 O py
117 0.307282 2 O py 114 -0.086684 2 O pz
110 -0.058943 2 O pz 118 -0.050488 2 O pz
Vector 17 Occ=1.000000D+00 E=-6.634412D-01
MO Center= 3.5D+00, -7.9D-09, -4.9D-08, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.527599 2 O pz 110 0.358753 2 O pz
118 0.307293 2 O pz 113 0.086686 2 O py
109 0.058944 2 O py 117 0.050489 2 O py
Vector 18 Occ=1.000000D+00 E=-6.633805D-01
MO Center= 3.5D+00, 6.2D-09, 4.1D-08, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.533649 2 O px 108 0.363519 2 O px
116 0.314143 2 O px 6 0.071480 1 Th s
7 0.050635 1 Th s 54 -0.034289 1 Th dxx
60 -0.032848 1 Th dxx 57 -0.027882 1 Th dyy
59 -0.027827 1 Th dzz
Vector 19 Occ=1.000000D+00 E=-1.557050D-01
MO Center= -2.8D-01, -1.8D-06, -1.6D-06, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 -0.610217 1 Th s 5 0.601723 1 Th s
4 0.441480 1 Th s 7 -0.413981 1 Th s
3 -0.257738 1 Th s 2 0.239633 1 Th s
54 -0.156692 1 Th dxx 48 -0.134357 1 Th dxx
60 -0.102931 1 Th dxx 36 -0.090371 1 Th dxx
Vector 20 Occ=1.000000D+00 E=-1.123866D-01
MO Center= -1.9D-01, 1.3D-05, 1.2D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.700431 1 Th dxy 49 0.579094 1 Th dxy
56 -0.476247 1 Th dxz 50 -0.395527 1 Th dxz
37 0.381359 1 Th dxy 61 0.347880 1 Th dxy
67 0.266716 1 Th fxxy 38 -0.259913 1 Th dxz
62 -0.235820 1 Th dxz 77 0.155611 1 Th fxxy
Vector 21 Occ=1.000000D+00 E=-1.122498D-01
MO Center= -3.5D-01, 1.4D-05, 4.1D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.699732 1 Th dxz 50 0.580103 1 Th dxz
55 0.476780 1 Th dxy 49 0.393471 1 Th dxy
38 0.381520 1 Th dxz 62 0.347269 1 Th dxz
68 -0.267901 1 Th fxxz 37 0.259338 1 Th dxy
61 0.237334 1 Th dxy 78 -0.147109 1 Th fxxz
Vector 22 Occ=1.000000D+00 E=-1.069207D-01
MO Center= -5.2D-01, -2.6D-05, -9.5D-06, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.618719 1 Th fxyy 54 0.415263 1 Th dxx
79 0.347153 1 Th fxyy 48 0.344291 1 Th dxx
57 -0.316098 1 Th dyy 51 -0.275267 1 Th dyy
36 0.238928 1 Th dxx 71 -0.225083 1 Th fxzz
60 0.212478 1 Th dxx 89 0.204312 1 Th fxyy
Vector 23 Occ=1.000000D+00 E=-1.038442D-01
MO Center= -1.1D-01, -1.5D-05, -5.6D-05, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.941486 1 Th fxzz 69 0.645362 1 Th fxyy
81 0.539226 1 Th fxzz 66 -0.527419 1 Th fxxx
79 0.370689 1 Th fxyy 91 0.324585 1 Th fxzz
76 -0.288558 1 Th fxxx 59 0.283228 1 Th dzz
53 0.241212 1 Th dzz 89 0.218265 1 Th fxyy
Vector 24 Occ=0.000000D+00 E=-9.047524D-02
MO Center= -2.5D-01, 9.7D-06, 5.2D-06, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.647584 1 Th fxyy 71 0.450222 1 Th fxzz
66 -0.366325 1 Th fxxx 79 0.350306 1 Th fxyy
57 0.338414 1 Th dyy 59 -0.326349 1 Th dzz
51 0.275327 1 Th dyy 53 -0.272793 1 Th dzz
81 0.241916 1 Th fxzz 58 -0.222341 1 Th dyz
Vector 25 Occ=0.000000D+00 E=-8.927252D-02
MO Center= -2.5D-01, 1.0D-05, 2.4D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.795699 1 Th dyz 52 0.677731 1 Th dyz
64 0.453358 1 Th dyz 40 0.445645 1 Th dyz
69 0.163958 1 Th fxyy 70 0.123217 1 Th fxyz
57 0.119730 1 Th dyy 59 -0.117350 1 Th dzz
53 -0.101772 1 Th dzz 51 0.099093 1 Th dyy
Vector 26 Occ=0.000000D+00 E=-8.686173D-02
MO Center= -3.6D-01, 3.9D-07, -1.2D-05, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.461167 1 Th fxyz 80 1.375331 1 Th fxyz
90 0.789380 1 Th fxyz 69 0.296801 1 Th fxyy
71 -0.260594 1 Th fxzz 100 0.246805 1 Th fxyz
79 0.165805 1 Th fxyy 81 -0.145614 1 Th fxzz
89 0.095523 1 Th fxyy 91 -0.083174 1 Th fxzz
Vector 27 Occ=0.000000D+00 E=-8.600444D-02
MO Center= -3.8D-01, 2.6D-05, 3.1D-05, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -1.165322 1 Th fxzz 69 1.112718 1 Th fxyy
81 -0.641486 1 Th fxzz 79 0.626881 1 Th fxyy
70 -0.523707 1 Th fxyz 89 0.367534 1 Th fxyy
91 -0.348902 1 Th fxzz 80 -0.291441 1 Th fxyz
54 -0.166509 1 Th dxx 90 -0.165233 1 Th fxyz
Vector 28 Occ=0.000000D+00 E=-8.292816D-02
MO Center= -4.8D-01, -1.8D-05, 1.5D-05, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.562946 1 Th fxxy 77 0.879412 1 Th fxxy
87 0.514485 1 Th fxxy 74 -0.398358 1 Th fyzz
72 -0.386868 1 Th fyyy 84 -0.218235 1 Th fyzz
82 -0.212632 1 Th fyyy 97 0.170549 1 Th fxxy
55 -0.161436 1 Th dxy 68 -0.146886 1 Th fxxz
Vector 29 Occ=0.000000D+00 E=-8.176939D-02
MO Center= -1.5D-01, -6.5D-06, -2.9D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.556379 1 Th fxxz 78 0.884017 1 Th fxxz
88 0.522800 1 Th fxxz 73 -0.515327 1 Th fyyz
75 -0.344851 1 Th fzzz 83 -0.275228 1 Th fyyz
98 0.192692 1 Th fxxz 85 -0.182587 1 Th fzzz
67 0.145755 1 Th fxxy 56 0.144805 1 Th dxz
Vector 30 Occ=0.000000D+00 E=-7.233162D-02
MO Center= -3.1D-01, -6.5D-06, -6.8D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.377393 1 Th fyzz 84 0.750369 1 Th fyzz
73 0.719516 1 Th fyyz 72 -0.458111 1 Th fyyy
94 0.420906 1 Th fyzz 83 0.398184 1 Th fyyz
82 -0.259392 1 Th fyyy 75 -0.249500 1 Th fzzz
93 0.230115 1 Th fyyz 92 -0.154862 1 Th fyyy
Vector 31 Occ=0.000000D+00 E=-7.226543D-02
MO Center= -3.1D-01, -1.0D-05, -5.3D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.344831 1 Th fyyz 83 0.737846 1 Th fyyz
74 -0.731316 1 Th fyzz 75 -0.483853 1 Th fzzz
93 0.420226 1 Th fyyz 84 -0.400267 1 Th fyzz
85 -0.268336 1 Th fzzz 72 0.237529 1 Th fyyy
94 -0.225879 1 Th fyzz 95 -0.153610 1 Th fzzz
Vector 32 Occ=0.000000D+00 E=-4.198385D-02
MO Center= -6.1D-02, -1.2D-08, -2.8D-06, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.953394 1 Th fxxx 99 0.861658 1 Th fxyy
101 0.858933 1 Th fxzz 27 -0.845194 1 Th px
21 -0.741545 1 Th px 86 0.683985 1 Th fxxx
24 -0.671627 1 Th px 89 0.665458 1 Th fxyy
91 0.666508 1 Th fxzz 7 -0.627675 1 Th s
Vector 33 Occ=0.000000D+00 E=-3.233210D-02
MO Center= -2.4D-01, 5.0D-06, 4.6D-07, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.047246 1 Th py 97 -1.049929 1 Th fxxy
102 -0.965923 1 Th fyyy 104 -0.945790 1 Th fyzz
22 0.758210 1 Th py 87 -0.740333 1 Th fxxy
92 -0.721079 1 Th fyyy 94 -0.724038 1 Th fyzz
25 0.711741 1 Th py 84 -0.508066 1 Th fyzz
Vector 34 Occ=0.000000D+00 E=-3.094491D-02
MO Center= -2.8D-01, 1.6D-06, 1.1D-05, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.087948 1 Th pz 98 -1.083167 1 Th fxxz
105 -0.981339 1 Th fzzz 103 -0.971190 1 Th fyyz
23 0.762720 1 Th pz 88 -0.742166 1 Th fxxz
93 -0.730209 1 Th fyyz 95 -0.730420 1 Th fzzz
26 0.712718 1 Th pz 83 -0.499701 1 Th fyyz
Vector 35 Occ=0.000000D+00 E=-5.492085D-03
MO Center= -1.1D-01, 5.8D-07, -1.7D-06, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.195949 1 Th s 8 -1.738219 1 Th s
6 -1.538285 1 Th s 60 -1.118228 1 Th dxx
63 -1.037948 1 Th dyy 65 -1.034270 1 Th dzz
5 -0.581983 1 Th s 27 0.200239 1 Th px
59 -0.149288 1 Th dzz 57 -0.147377 1 Th dyy
Vector 36 Occ=0.000000D+00 E= 5.591244D-02
MO Center= 2.0D+00, -2.5D-07, -3.2D-06, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 19.872476 1 Th s 6 -11.338037 1 Th s
63 -4.612665 1 Th dyy 65 -4.621701 1 Th dzz
60 -3.873178 1 Th dxx 8 -1.967505 1 Th s
5 -1.241662 1 Th s 4 1.021756 1 Th s
27 -0.785408 1 Th px 119 0.630300 2 O s
Vector 37 Occ=0.000000D+00 E= 6.060647D-02
MO Center= 7.0D-01, 2.1D-06, 2.7D-06, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 34.125490 1 Th s 6 -20.121827 1 Th s
60 -8.158362 1 Th dxx 63 -7.662140 1 Th dyy
65 -7.661967 1 Th dzz 8 -2.327128 1 Th s
5 -1.989672 1 Th s 4 1.773313 1 Th s
48 0.890247 1 Th dxx 51 0.800112 1 Th dyy
Vector 38 Occ=0.000000D+00 E= 8.301886D-02
MO Center= 1.4D+00, 2.2D-07, 2.7D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.374096 1 Th dxy 55 -0.860855 1 Th dxy
121 0.578340 2 O py 49 -0.296476 1 Th dxy
97 0.290025 1 Th fxxy 37 -0.266859 1 Th dxy
28 -0.214929 1 Th py 62 -0.157382 1 Th dxz
117 -0.142035 2 O py 113 -0.101218 2 O py
Vector 39 Occ=0.000000D+00 E= 8.439428D-02
MO Center= 1.4D+00, 2.8D-06, 1.8D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 1.395562 1 Th dxz 56 -0.874163 1 Th dxz
122 0.579781 2 O pz 50 -0.289685 1 Th dxz
38 -0.265960 1 Th dxz 29 -0.224384 1 Th pz
98 0.214692 1 Th fxxz 61 0.158532 1 Th dxy
118 -0.141460 2 O pz 68 -0.126212 1 Th fxxz
Vector 40 Occ=0.000000D+00 E= 1.055220D-01
MO Center= -1.5D-01, -6.2D-06, -2.5D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.032213 1 Th dyy 65 -1.009236 1 Th dzz
57 -0.606987 1 Th dyy 59 0.559652 1 Th dzz
64 -0.506191 1 Th dyz 58 0.289352 1 Th dyz
101 -0.259134 1 Th fxzz 39 -0.165821 1 Th dyy
51 -0.161723 1 Th dyy 41 0.155545 1 Th dzz
Vector 41 Occ=0.000000D+00 E= 1.081705D-01
MO Center= -1.2D-01, -4.3D-06, -1.4D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.051010 1 Th dyz 58 -1.176200 1 Th dyz
100 0.341979 1 Th fxyz 40 -0.323018 1 Th dyz
52 -0.309790 1 Th dyz 63 0.298104 1 Th dyy
65 -0.206927 1 Th dzz 57 -0.152813 1 Th dyy
7 -0.141610 1 Th s 59 0.136723 1 Th dzz
Vector 42 Occ=0.000000D+00 E= 1.164524D-01
MO Center= -1.2D+00, -9.8D-06, -5.7D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 3.821082 1 Th px 96 -2.227416 1 Th fxxx
101 -1.549112 1 Th fxzz 89 -1.231520 1 Th fxyy
99 -1.225334 1 Th fxyy 91 -1.210656 1 Th fxzz
86 -1.148616 1 Th fxxx 24 1.000844 1 Th px
60 0.942632 1 Th dxx 79 -0.799402 1 Th fxyy
Vector 43 Occ=0.000000D+00 E= 1.251948D-01
MO Center= -2.7D-01, 1.1D-05, 7.7D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 1.576732 1 Th fxxz 62 -1.390090 1 Th dxz
56 0.650748 1 Th dxz 29 -0.592351 1 Th pz
122 0.582718 2 O pz 68 -0.280783 1 Th fxxz
97 0.276419 1 Th fxxy 61 -0.232120 1 Th dxy
95 0.198909 1 Th fzzz 105 -0.189588 1 Th fzzz
Vector 44 Occ=0.000000D+00 E= 1.270041D-01
MO Center= -3.6D-01, 1.9D-07, 2.6D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.590518 1 Th fxxy 61 -1.436976 1 Th dxy
55 0.685650 1 Th dxy 28 -0.645339 1 Th py
121 0.568967 2 O py 67 -0.302929 1 Th fxxy
98 -0.242928 1 Th fxxz 62 0.234726 1 Th dxz
94 0.212886 1 Th fyzz 92 0.207332 1 Th fyyy
Vector 45 Occ=0.000000D+00 E= 1.376287D-01
MO Center= -2.8D-01, 5.7D-07, 2.5D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.915176 1 Th px 99 -4.661302 1 Th fxyy
7 4.077286 1 Th s 101 -3.967541 1 Th fxzz
96 -2.722481 1 Th fxxx 86 -2.069062 1 Th fxxx
91 -2.018795 1 Th fxzz 89 -1.963107 1 Th fxyy
24 1.595511 1 Th px 76 -1.316229 1 Th fxxx
Vector 46 Occ=0.000000D+00 E= 1.408473D-01
MO Center= -5.4D-01, -3.1D-06, -3.5D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.491843 1 Th fxzz 7 -1.677999 1 Th s
99 -1.241215 1 Th fxyy 100 1.049735 1 Th fxyz
27 -0.851081 1 Th px 60 0.543728 1 Th dxx
6 0.501181 1 Th s 63 0.484019 1 Th dyy
89 0.381225 1 Th fxyy 71 -0.355687 1 Th fxzz
Vector 47 Occ=0.000000D+00 E= 1.421561D-01
MO Center= -5.1D-01, -1.3D-06, -2.4D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.813143 1 Th fxyz 70 -0.661079 1 Th fxyz
101 -0.622241 1 Th fxzz 99 0.430449 1 Th fxyy
90 -0.313259 1 Th fxyz 80 -0.190089 1 Th fxyz
7 0.181324 1 Th s 64 -0.180749 1 Th dyz
27 0.149219 1 Th px 58 0.095457 1 Th dyz
Vector 48 Occ=0.000000D+00 E= 1.447270D-01
MO Center= -3.0D-01, 3.0D-06, 1.2D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 8.761839 1 Th py 104 -4.475615 1 Th fyzz
102 -4.318760 1 Th fyyy 97 -3.423477 1 Th fxxy
87 -2.599851 1 Th fxxy 92 -2.594331 1 Th fyyy
94 -2.595748 1 Th fyzz 25 2.093784 1 Th py
77 -1.732978 1 Th fxxy 82 -1.669728 1 Th fyyy
Vector 49 Occ=0.000000D+00 E= 1.454691D-01
MO Center= -3.0D-01, 4.9D-06, 2.1D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 8.722475 1 Th pz 103 -4.498354 1 Th fyyz
105 -4.286929 1 Th fzzz 98 -3.380283 1 Th fxxz
88 -2.590016 1 Th fxxz 95 -2.590648 1 Th fzzz
93 -2.577741 1 Th fyyz 26 2.088070 1 Th pz
78 -1.729644 1 Th fxxz 85 -1.659861 1 Th fzzz
Vector 50 Occ=0.000000D+00 E= 1.502144D-01
MO Center= -3.1D-01, 1.8D-06, 3.9D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 1.721622 1 Th fyyz 104 1.493172 1 Th fyzz
102 -0.727631 1 Th fyyy 105 -0.656309 1 Th fzzz
28 0.320905 1 Th py 73 -0.308054 1 Th fyyz
74 -0.282436 1 Th fyzz 94 -0.247887 1 Th fyzz
93 -0.210827 1 Th fyyz 29 0.153494 1 Th pz
Vector 51 Occ=0.000000D+00 E= 1.503419D-01
MO Center= -3.1D-01, 1.1D-06, 4.8D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.658227 1 Th fyzz 103 -1.283758 1 Th fyyz
105 0.929672 1 Th fzzz 29 -0.814733 1 Th pz
102 -0.709527 1 Th fyyy 98 0.398990 1 Th fxxz
93 0.396463 1 Th fyyz 74 -0.301387 1 Th fyzz
73 0.291482 1 Th fyyz 83 0.230260 1 Th fyyz
Vector 52 Occ=0.000000D+00 E= 1.872823D-01
MO Center= 1.5D+00, 1.2D-07, -5.4D-07, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 16.514492 1 Th s 27 5.094195 1 Th px
60 -4.781395 1 Th dxx 65 -4.396114 1 Th dzz
63 -4.347385 1 Th dyy 96 -2.982482 1 Th fxxx
6 -2.006904 1 Th s 57 -1.856289 1 Th dyy
59 -1.823818 1 Th dzz 54 -1.486290 1 Th dxx
Vector 53 Occ=0.000000D+00 E= 1.932770D-01
MO Center= 1.7D+00, -3.8D-07, -2.3D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.986123 1 Th fxxy 28 -3.080874 1 Th py
61 1.220701 1 Th dxy 121 -1.209041 2 O py
102 1.073311 1 Th fyyy 94 0.935986 1 Th fyzz
104 0.926176 1 Th fyzz 92 0.908371 1 Th fyyy
87 0.706920 1 Th fxxy 25 -0.637156 1 Th py
Vector 54 Occ=0.000000D+00 E= 1.946308D-01
MO Center= 1.6D+00, -4.8D-07, -7.1D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 4.018386 1 Th fxxz 29 -3.155128 1 Th pz
62 1.241899 1 Th dxz 122 -1.201854 2 O pz
103 1.098623 1 Th fyyz 105 1.055639 1 Th fzzz
93 0.935407 1 Th fyyz 95 0.938003 1 Th fzzz
88 0.718426 1 Th fxxz 26 -0.662351 1 Th pz
Vector 55 Occ=0.000000D+00 E= 2.017016D-01
MO Center= -3.2D-01, 1.3D-06, 2.4D-06, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 57.907710 1 Th s 63 -15.871888 1 Th dyy
65 -15.867435 1 Th dzz 60 -15.694049 1 Th dxx
6 -14.084819 1 Th s 54 -4.423067 1 Th dxx
57 -4.272753 1 Th dyy 59 -4.276957 1 Th dzz
5 -2.863056 1 Th s 4 -2.205797 1 Th s
Vector 56 Occ=0.000000D+00 E= 2.925269D-01
MO Center= 1.8D+00, 8.9D-07, 3.2D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 5.006737 2 O s 60 -4.243428 1 Th dxx
96 -4.219824 1 Th fxxx 6 2.667729 1 Th s
120 -2.601647 2 O px 115 -1.879057 2 O s
27 1.818760 1 Th px 7 1.220619 1 Th s
57 -1.089805 1 Th dyy 59 -1.079967 1 Th dzz
Vector 57 Occ=0.000000D+00 E= 4.743344D-01
MO Center= -3.1D-02, 2.8D-06, -1.7D-07, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 55.283661 1 Th s 6 37.397899 1 Th s
57 -18.460786 1 Th dyy 59 -18.468559 1 Th dzz
54 -18.237077 1 Th dxx 60 -17.522119 1 Th dxx
63 -17.280218 1 Th dyy 65 -17.276695 1 Th dzz
4 -13.637401 1 Th s 48 -8.693878 1 Th dxx
Vector 58 Occ=0.000000D+00 E= 5.176119D-01
MO Center= -5.7D-01, 1.2D-06, 4.2D-06, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 15.303091 1 Th px 7 -8.962733 1 Th s
86 -7.408119 1 Th fxxx 99 -6.628857 1 Th fxyy
101 -6.635430 1 Th fxzz 89 -6.194744 1 Th fxyy
91 -6.177892 1 Th fxzz 24 5.874737 1 Th px
96 -5.647434 1 Th fxxx 6 -5.071423 1 Th s
Vector 59 Occ=0.000000D+00 E= 5.233622D-01
MO Center= -3.0D-01, -4.6D-06, -3.5D-07, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 15.025329 1 Th py 87 -8.023223 1 Th fxxy
92 -6.587065 1 Th fyyy 94 -6.443215 1 Th fyzz
104 -6.270653 1 Th fyzz 102 -6.204197 1 Th fyyy
25 5.842112 1 Th py 97 -5.471355 1 Th fxxy
22 4.364878 1 Th py 84 -4.185756 1 Th fyzz
Vector 60 Occ=0.000000D+00 E= 5.239247D-01
MO Center= -3.1D-01, 7.8D-07, -4.0D-06, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 14.847251 1 Th pz 88 -8.031579 1 Th fxxz
95 -6.468215 1 Th fzzz 93 -6.402704 1 Th fyyz
103 -6.181587 1 Th fyyz 105 -6.151705 1 Th fzzz
26 5.782324 1 Th pz 98 -5.353536 1 Th fxxz
23 4.324374 1 Th pz 83 -4.136420 1 Th fyyz
Vector 61 Occ=0.000000D+00 E= 5.327464D-01
MO Center= -3.1D-01, -2.3D-09, 9.9D-07, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.830453 1 Th fxyy 91 -1.958841 1 Th fxzz
101 1.303615 1 Th fxzz 90 -1.144461 1 Th fxyz
99 -1.068784 1 Th fxyy 69 -0.751652 1 Th fxyy
71 0.650750 1 Th fxzz 81 0.606732 1 Th fxzz
100 0.566821 1 Th fxyz 27 -0.553712 1 Th px
Vector 62 Occ=0.000000D+00 E= 5.355808D-01
MO Center= -3.0D-01, -5.5D-07, -1.9D-06, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 4.822671 1 Th fxyz 100 -2.380149 1 Th fxyz
70 -1.416164 1 Th fxyz 80 -1.038864 1 Th fxyz
89 0.817085 1 Th fxyy 7 0.413924 1 Th s
27 -0.384465 1 Th px 101 0.377061 1 Th fxzz
91 -0.304503 1 Th fxzz 6 0.200664 1 Th s
Vector 63 Occ=0.000000D+00 E= 5.385649D-01
MO Center= -4.2D-01, -2.4D-07, 1.5D-06, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.774699 1 Th s 27 -5.664082 1 Th px
91 4.374676 1 Th fxzz 89 3.788396 1 Th fxyy
6 3.248107 1 Th s 96 3.085969 1 Th fxxx
65 -2.141965 1 Th dzz 63 -2.075576 1 Th dyy
57 -1.987154 1 Th dyy 60 -1.966014 1 Th dxx
Vector 64 Occ=0.000000D+00 E= 5.472845D-01
MO Center= -3.7D-01, 7.5D-07, -1.7D-06, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 3.839005 1 Th py 92 -2.949287 1 Th fyyy
97 -2.754206 1 Th fxxy 104 -2.322807 1 Th fyzz
25 1.458292 1 Th py 77 -1.456689 1 Th fxxy
84 -1.371590 1 Th fyzz 29 -1.358903 1 Th pz
22 1.082253 1 Th py 93 0.941714 1 Th fyyz
Vector 65 Occ=0.000000D+00 E= 5.485149D-01
MO Center= -4.5D-01, -3.7D-06, -6.4D-06, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 3.929263 1 Th pz 95 -2.963969 1 Th fzzz
98 -2.642767 1 Th fxxz 103 -2.407492 1 Th fyyz
28 1.635398 1 Th py 26 1.517404 1 Th pz
78 -1.454179 1 Th fxxz 83 -1.431167 1 Th fyyz
94 -1.327587 1 Th fyzz 97 -1.145257 1 Th fxxy
Vector 66 Occ=0.000000D+00 E= 5.513698D-01
MO Center= -4.1D-01, -1.9D-06, 4.4D-07, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -4.311335 1 Th fyyz 29 3.934070 1 Th pz
28 2.695740 1 Th py 98 -2.557572 1 Th fxxz
94 -1.995272 1 Th fyzz 97 -1.772974 1 Th fxxy
105 -1.713190 1 Th fzzz 26 1.525896 1 Th pz
95 -1.506300 1 Th fzzz 78 -1.421360 1 Th fxxz
Vector 67 Occ=0.000000D+00 E= 5.531899D-01
MO Center= -4.2D-01, 1.5D-06, 2.1D-07, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 4.177229 1 Th fyzz 28 -3.739928 1 Th py
29 3.291138 1 Th pz 97 2.429398 1 Th fxxy
98 -2.115556 1 Th fxxz 93 -2.093012 1 Th fyyz
95 -1.756461 1 Th fzzz 102 1.640103 1 Th fyyy
25 -1.448381 1 Th py 92 1.410145 1 Th fyyy
Vector 68 Occ=0.000000D+00 E= 6.047819D-01
MO Center= -3.0D-03, 2.7D-06, 1.3D-05, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.837688 1 Th s 6 4.305628 1 Th s
54 -4.104694 1 Th dxx 63 -2.586007 1 Th dyy
65 -2.490859 1 Th dzz 51 -1.610800 1 Th dyy
59 -1.427057 1 Th dzz 53 -1.412219 1 Th dzz
60 -1.405069 1 Th dxx 115 -1.388119 2 O s
Vector 69 Occ=0.000000D+00 E= 6.115435D-01
MO Center= -1.8D-01, -8.9D-07, 9.1D-07, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.225664 1 Th dxy 49 -2.721737 1 Th dxy
61 -1.431745 1 Th dxy 37 -0.742872 1 Th dxy
97 -0.463297 1 Th fxxy 56 -0.363276 1 Th dxz
28 0.325823 1 Th py 50 0.306094 1 Th dxz
94 -0.292750 1 Th fyzz 43 0.161153 1 Th dxy
Vector 70 Occ=0.000000D+00 E= 6.129095D-01
MO Center= -8.5D-02, -1.1D-06, -8.2D-06, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.203639 1 Th dxz 50 -2.697409 1 Th dxz
62 -1.430371 1 Th dxz 38 -0.734463 1 Th dxz
98 -0.702839 1 Th fxxz 29 0.621788 1 Th pz
95 -0.395643 1 Th fzzz 55 0.360982 1 Th dxy
49 -0.304361 1 Th dxy 93 -0.255402 1 Th fyyz
Vector 71 Occ=0.000000D+00 E= 6.216306D-01
MO Center= -3.4D-01, 1.3D-06, -1.0D-06, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.601591 1 Th dyy 59 -1.470472 1 Th dzz
53 1.408739 1 Th dzz 51 -1.236315 1 Th dyy
58 -0.829907 1 Th dyz 65 0.760387 1 Th dzz
52 0.714646 1 Th dyz 63 -0.488434 1 Th dyy
41 0.379440 1 Th dzz 7 -0.349038 1 Th s
Vector 72 Occ=0.000000D+00 E= 6.257130D-01
MO Center= -3.3D-01, 9.8D-07, 2.0D-06, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 3.084768 1 Th dyz 52 -2.651887 1 Th dyz
64 -1.250347 1 Th dyz 40 -0.732451 1 Th dyz
57 0.475724 1 Th dyy 53 0.396847 1 Th dzz
59 -0.351634 1 Th dzz 51 -0.314344 1 Th dyy
65 0.250896 1 Th dzz 7 -0.233160 1 Th s
Vector 73 Occ=0.000000D+00 E= 7.321040D-01
MO Center= 4.0D+00, 4.8D-08, -2.8D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 4.888723 2 O s 119 -2.950550 2 O s
7 2.877633 1 Th s 27 -1.781237 1 Th px
96 1.749843 1 Th fxxx 111 -1.751531 2 O s
63 -1.036544 1 Th dyy 65 -1.039248 1 Th dzz
116 0.993759 2 O px 54 -0.943927 1 Th dxx
Vector 74 Occ=0.000000D+00 E= 7.814250D-01
MO Center= 3.5D+00, -9.3D-08, 8.5D-09, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.726359 2 O py 28 -1.438550 1 Th py
121 -1.117873 2 O py 97 1.055112 1 Th fxxy
113 -0.708104 2 O py 102 0.611636 1 Th fyyy
104 0.608204 1 Th fyzz 61 0.491570 1 Th dxy
94 0.481610 1 Th fyzz 92 0.476306 1 Th fyyy
Vector 75 Occ=0.000000D+00 E= 7.816787D-01
MO Center= 3.5D+00, -2.2D-08, -2.1D-07, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.726019 2 O pz 29 -1.458246 1 Th pz
122 -1.118667 2 O pz 98 1.066777 1 Th fxxz
114 -0.707814 2 O pz 103 0.618327 1 Th fyyz
105 0.617337 1 Th fzzz 62 0.493946 1 Th dxz
93 0.488082 1 Th fyyz 95 0.488700 1 Th fzzz
Vector 76 Occ=0.000000D+00 E= 8.785663D-01
MO Center= 2.5D+00, 1.0D-07, 9.2D-07, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.383960 1 Th s 27 5.764362 1 Th px
115 -4.612770 2 O s 96 -3.676809 1 Th fxxx
119 3.479802 2 O s 24 3.358132 1 Th px
89 -3.255953 1 Th fxyy 91 -3.242950 1 Th fxzz
86 -2.929409 1 Th fxxx 60 -2.721052 1 Th dxx
Vector 77 Occ=0.000000D+00 E= 1.094874D+00
MO Center= -3.0D-01, 2.6D-06, 2.1D-06, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 39.445295 1 Th s 5 -29.494503 1 Th s
7 29.612815 1 Th s 54 -16.389891 1 Th dxx
57 -16.444505 1 Th dyy 59 -16.449083 1 Th dzz
60 -9.932948 1 Th dxx 63 -9.764324 1 Th dyy
65 -9.762718 1 Th dzz 4 2.422493 1 Th s
Vector 78 Occ=0.000000D+00 E= 1.126291D+00
MO Center= 3.5D+00, -3.0D-10, 7.6D-09, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.708275 2 O dyz 100 -0.204307 1 Th fxyz
90 0.118933 1 Th fxyz 70 -0.059787 1 Th fxyz
58 0.050858 1 Th dyz 127 0.050833 2 O dyz
64 -0.047376 1 Th dyz 80 0.029902 1 Th fxyz
52 -0.026694 1 Th dyz
Vector 79 Occ=0.000000D+00 E= 1.126757D+00
MO Center= 3.5D+00, 1.6D-09, 2.0D-09, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.854294 2 O dyy 134 -0.853945 2 O dzz
99 -0.103286 1 Th fxyy 101 0.100450 1 Th fxzz
91 -0.061522 1 Th fxzz 89 0.056748 1 Th fxyy
69 -0.030065 1 Th fxyy 71 0.029722 1 Th fxzz
57 0.027161 1 Th dyy 126 0.025467 2 O dyy
Vector 80 Occ=0.000000D+00 E= 1.141662D+00
MO Center= 3.5D+00, -9.4D-08, -2.5D-09, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.183588 1 Th py 130 -1.697214 2 O dxy
28 1.289031 1 Th py 92 -1.248148 1 Th fyyy
94 -1.247690 1 Th fyzz 87 -1.057154 1 Th fxxy
77 -0.948984 1 Th fxxy 82 -0.943388 1 Th fyyy
84 -0.944219 1 Th fyzz 97 -0.932100 1 Th fxxy
Vector 81 Occ=0.000000D+00 E= 1.141678D+00
MO Center= 3.5D+00, 1.2D-08, -1.1D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.168628 1 Th pz 131 -1.697373 2 O dxz
29 1.279761 1 Th pz 93 -1.239114 1 Th fyyz
95 -1.239688 1 Th fzzz 88 -1.048418 1 Th fxxz
78 -0.943132 1 Th fxxz 83 -0.938487 1 Th fyyz
85 -0.937808 1 Th fzzz 98 -0.928691 1 Th fxxz
Vector 82 Occ=0.000000D+00 E= 1.175332D+00
MO Center= 2.7D+00, -3.1D-08, -2.2D-07, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 10.785804 1 Th px 27 9.540172 1 Th px
89 -6.908662 1 Th fxyy 91 -6.906139 1 Th fxzz
86 -6.802511 1 Th fxxx 6 5.425142 1 Th s
79 -5.424315 1 Th fxyy 81 -5.421847 1 Th fxzz
7 5.326916 1 Th s 76 -5.244994 1 Th fxxx
Vector 83 Occ=0.000000D+00 E= 1.252058D+00
MO Center= -2.8D-01, -1.0D-06, 1.0D-07, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 21.860063 1 Th py 28 16.303759 1 Th py
87 -13.281025 1 Th fxxy 92 -13.240223 1 Th fyyy
94 -13.233834 1 Th fyzz 82 -9.605058 1 Th fyyy
84 -9.616837 1 Th fyzz 77 -9.544095 1 Th fxxy
19 -8.470134 1 Th py 22 7.058846 1 Th py
Vector 84 Occ=0.000000D+00 E= 1.253570D+00
MO Center= -2.8D-01, 1.1D-07, 2.4D-06, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 21.853981 1 Th pz 29 16.294975 1 Th pz
88 -13.278711 1 Th fxxz 93 -13.230818 1 Th fyyz
95 -13.234746 1 Th fzzz 83 -9.610137 1 Th fyyz
85 -9.604754 1 Th fzzz 78 -9.537262 1 Th fxxz
20 -8.468906 1 Th pz 23 7.058297 1 Th pz
Vector 85 Occ=0.000000D+00 E= 1.258488D+00
MO Center= 3.1D-01, -2.5D-07, -2.9D-06, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 19.585615 1 Th px 27 14.576449 1 Th px
86 -11.916859 1 Th fxxx 89 -11.894224 1 Th fxyy
91 -11.895143 1 Th fxzz 76 -8.292503 1 Th fxxx
79 -8.238524 1 Th fxyy 81 -8.240160 1 Th fxzz
18 -7.304626 1 Th px 96 -5.838116 1 Th fxxx
Vector 86 Occ=0.000000D+00 E= 1.784230D+00
MO Center= -3.1D-01, -2.2D-07, -2.1D-07, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 2.821080 1 Th fxyy 81 -2.785690 1 Th fxzz
69 -1.750798 1 Th fxyy 89 -1.746634 1 Th fxyy
71 1.724532 1 Th fxzz 91 1.708582 1 Th fxzz
80 -1.347194 1 Th fxyz 70 0.835099 1 Th fxyz
90 0.830162 1 Th fxyz 99 0.542310 1 Th fxyy
Vector 87 Occ=0.000000D+00 E= 1.785983D+00
MO Center= -3.1D-01, -2.3D-07, -9.1D-08, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.607327 1 Th fxyz 70 -3.475089 1 Th fxyz
90 -3.456621 1 Th fxyz 100 1.085259 1 Th fxyz
81 -0.684891 1 Th fxzz 79 0.662759 1 Th fxyy
71 0.424344 1 Th fxzz 91 0.424009 1 Th fxzz
69 -0.410805 1 Th fxyy 89 -0.406809 1 Th fxyy
Vector 88 Occ=0.000000D+00 E= 1.793987D+00
MO Center= -3.2D-01, -2.3D-07, -3.3D-08, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 3.853924 1 Th fxxy 67 -2.209610 1 Th fxxy
87 -1.939170 1 Th fxxy 92 1.000526 1 Th fyyy
97 0.998638 1 Th fxxy 82 -0.831450 1 Th fyyy
72 0.685170 1 Th fyyy 94 0.521970 1 Th fyzz
25 -0.516633 1 Th py 28 -0.434645 1 Th py
Vector 89 Occ=0.000000D+00 E= 1.795241D+00
MO Center= -3.2D-01, 9.1D-08, -3.6D-06, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.928658 1 Th fxxz 68 -2.233997 1 Th fxxz
88 -1.934406 1 Th fxxz 98 1.021225 1 Th fxxz
95 0.940770 1 Th fzzz 93 0.850648 1 Th fyyz
85 -0.649932 1 Th fzzz 75 0.595150 1 Th fzzz
26 -0.571752 1 Th pz 73 0.503285 1 Th fyyz
Vector 90 Occ=0.000000D+00 E= 1.796283D+00
MO Center= -2.8D-01, -3.4D-07, 3.1D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.091852 1 Th fxzz 89 2.062218 1 Th fxyy
76 1.960608 1 Th fxxx 81 -1.791912 1 Th fxzz
79 -1.744303 1 Th fxyy 6 -1.471814 1 Th s
71 1.406660 1 Th fxzz 69 1.376602 1 Th fxyy
27 -1.212173 1 Th px 96 0.949327 1 Th fxxx
Vector 91 Occ=0.000000D+00 E= 1.800752D+00
MO Center= -3.1D-01, -3.2D-07, -3.9D-07, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.509900 1 Th fyyz 93 -2.228589 1 Th fyyz
73 -2.195732 1 Th fyyz 85 -1.187503 1 Th fzzz
75 0.705396 1 Th fzzz 95 0.663873 1 Th fzzz
103 0.666364 1 Th fyyz 84 -0.242948 1 Th fyzz
105 -0.237239 1 Th fzzz 78 -0.163083 1 Th fxxz
Vector 92 Occ=0.000000D+00 E= 1.801050D+00
MO Center= -3.1D-01, -2.7D-07, -3.0D-07, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.511249 1 Th fyzz 94 -2.339722 1 Th fyzz
74 -2.238581 1 Th fyzz 82 -1.117382 1 Th fyyy
77 -0.697853 1 Th fxxy 104 0.647382 1 Th fyzz
72 0.619743 1 Th fyyy 92 0.510742 1 Th fyyy
67 0.359598 1 Th fxxy 78 0.311630 1 Th fxxz
Vector 93 Occ=0.000000D+00 E= 2.565292D+00
MO Center= 2.9D+00, 1.7D-07, 2.4D-07, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 6.478818 2 O s 5 4.599420 1 Th s
119 -2.210764 2 O s 129 -2.143211 2 O dxx
4 -2.124010 1 Th s 132 -2.079737 2 O dyy
134 -2.079717 2 O dzz 48 -1.573805 1 Th dxx
6 -1.530196 1 Th s 27 -1.058485 1 Th px
Vector 94 Occ=0.000000D+00 E= 2.627664D+00
MO Center= -3.2D-01, 9.5D-07, 8.2D-07, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 30.213205 1 Th px 21 30.000660 1 Th px
76 -23.332852 1 Th fxxx 79 -23.355513 1 Th fxyy
81 -23.354701 1 Th fxzz 18 -18.427900 1 Th px
86 -14.198044 1 Th fxxx 89 -14.190848 1 Th fxyy
91 -14.190924 1 Th fxzz 27 12.834398 1 Th px
Vector 95 Occ=0.000000D+00 E= 2.635145D+00
MO Center= -3.2D-01, 2.6D-06, 1.1D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 29.992291 1 Th py 25 29.776672 1 Th py
77 -23.168069 1 Th fxxy 82 -23.191237 1 Th fyyy
84 -23.196759 1 Th fyzz 19 -18.343632 1 Th py
87 -13.915790 1 Th fxxy 92 -13.908494 1 Th fyyy
94 -13.903568 1 Th fyzz 28 12.392763 1 Th py
Vector 96 Occ=0.000000D+00 E= 2.636510D+00
MO Center= -3.2D-01, 9.0D-07, 2.4D-06, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 29.967804 1 Th pz 26 29.767186 1 Th pz
78 -23.151976 1 Th fxxz 83 -23.181775 1 Th fyyz
85 -23.179108 1 Th fzzz 20 -18.329530 1 Th pz
88 -13.912733 1 Th fxxz 93 -13.899857 1 Th fyyz
95 -13.901989 1 Th fzzz 29 12.386140 1 Th pz
Vector 97 Occ=0.000000D+00 E= 2.689260D+00
MO Center= -3.1D-01, -9.1D-07, 3.2D-09, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.029864 1 Th dxy 49 -3.469031 1 Th dxy
37 3.215507 1 Th dxy 55 1.722760 1 Th dxy
44 -1.403927 1 Th dxz 50 1.208588 1 Th dxz
31 1.161729 1 Th dxy 38 -1.120174 1 Th dxz
25 1.015552 1 Th py 22 0.939072 1 Th py
Vector 98 Occ=0.000000D+00 E= 2.689728D+00
MO Center= -3.0D-01, -6.1D-07, -2.3D-06, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.028815 1 Th dxz 50 -3.468141 1 Th dxz
38 3.214716 1 Th dxz 56 1.722492 1 Th dxz
43 1.404115 1 Th dxy 26 1.239819 1 Th pz
49 -1.208665 1 Th dxy 23 1.188962 1 Th pz
32 1.161396 1 Th dxz 37 1.120433 1 Th dxy
Vector 99 Occ=0.000000D+00 E= 2.699035D+00
MO Center= -3.1D-01, -1.1D-06, -8.5D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.074892 1 Th dyy 47 -2.066476 1 Th dzz
51 -1.809327 1 Th dyy 53 1.741259 1 Th dzz
39 1.659049 1 Th dyy 41 -1.650798 1 Th dzz
46 -1.013595 1 Th dyz 57 0.884682 1 Th dyy
52 0.868984 1 Th dyz 59 -0.849243 1 Th dzz
Vector 100 Occ=0.000000D+00 E= 2.701334D+00
MO Center= -3.1D-01, -1.2D-06, -9.7D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 4.141658 1 Th dyz 52 -3.553082 1 Th dyz
40 3.309743 1 Th dyz 58 1.735324 1 Th dyz
34 1.198148 1 Th dyz 64 -0.529136 1 Th dyz
45 0.505525 1 Th dyy 47 -0.507980 1 Th dzz
51 -0.460263 1 Th dyy 53 0.409233 1 Th dzz
Vector 101 Occ=0.000000D+00 E= 2.736931D+00
MO Center= 3.4D-01, -9.6D-08, 2.8D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 3.262387 2 O s 5 3.215667 1 Th s
42 -2.410488 1 Th dxx 6 -2.175537 1 Th s
27 -1.956789 1 Th px 36 -1.909218 1 Th dxx
24 -1.751646 1 Th px 48 1.583444 1 Th dxx
53 -1.470582 1 Th dzz 51 -1.432076 1 Th dyy
Vector 102 Occ=0.000000D+00 E= 2.902659D+00
MO Center= -3.0D-01, -1.3D-06, -1.2D-06, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 105.326301 1 Th s 4 -51.266916 1 Th s
48 -20.737296 1 Th dxx 51 -20.700555 1 Th dyy
53 -20.705023 1 Th dzz 6 -16.895475 1 Th s
7 -11.281488 1 Th s 54 7.019611 1 Th dxx
57 6.983726 1 Th dyy 59 6.985870 1 Th dzz
Vector 103 Occ=0.000000D+00 E= 4.381152D+00
MO Center= 3.5D+00, -8.6D-10, 1.3D-11, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.545944 2 O py 109 -1.248159 2 O py
117 -0.932509 2 O py 28 0.448880 1 Th py
121 0.406853 2 O py 97 -0.325849 1 Th fxxy
22 -0.307139 1 Th py 25 0.264458 1 Th py
92 -0.237784 1 Th fyyy 94 -0.237828 1 Th fyzz
Vector 104 Occ=0.000000D+00 E= 4.381175D+00
MO Center= 3.5D+00, -1.3D-10, -8.1D-10, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.545953 2 O pz 110 -1.248157 2 O pz
118 -0.932543 2 O pz 29 0.449467 1 Th pz
122 0.406892 2 O pz 98 -0.326113 1 Th fxxz
23 -0.303833 1 Th pz 26 0.265404 1 Th pz
93 -0.238326 1 Th fyyz 95 -0.238319 1 Th fzzz
Vector 105 Occ=0.000000D+00 E= 4.423144D+00
MO Center= 3.5D+00, 7.6D-10, 3.0D-09, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 -1.584925 2 O px 21 1.554601 1 Th px
6 1.298484 1 Th s 108 1.259702 2 O px
5 1.099500 1 Th s 4 -1.062400 1 Th s
116 1.018653 2 O px 115 -0.775692 2 O s
18 -0.769585 1 Th px 24 -0.613125 1 Th px
Vector 106 Occ=0.000000D+00 E= 5.297971D+00
MO Center= -3.0D-01, -4.7D-08, -1.8D-07, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 88.274467 1 Th px 18 -50.134226 1 Th px
76 -43.578580 1 Th fxxx 79 -43.569620 1 Th fxyy
81 -43.569713 1 Th fxzz 24 22.759943 1 Th px
86 -10.167477 1 Th fxxx 89 -10.180459 1 Th fxyy
91 -10.180300 1 Th fxzz 27 8.488223 1 Th px
Vector 107 Occ=0.000000D+00 E= 5.308878D+00
MO Center= -3.1D-01, 3.8D-08, -7.9D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 88.109676 1 Th py 19 -49.970190 1 Th py
77 -43.395116 1 Th fxxy 82 -43.387334 1 Th fyyy
84 -43.388415 1 Th fyzz 25 22.427457 1 Th py
87 -9.946006 1 Th fxxy 92 -9.956858 1 Th fyyy
94 -9.956138 1 Th fyzz 28 8.136227 1 Th py
Vector 108 Occ=0.000000D+00 E= 5.309863D+00
MO Center= -3.1D-01, 1.2D-08, 1.9D-07, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 88.112781 1 Th pz 20 -49.972875 1 Th pz
78 -43.396904 1 Th fxxz 83 -43.390146 1 Th fyyz
85 -43.389635 1 Th fzzz 26 22.429589 1 Th pz
88 -9.946870 1 Th fxxz 93 -9.957094 1 Th fyyz
95 -9.957299 1 Th fzzz 29 8.136163 1 Th pz
Vector 109 Occ=0.000000D+00 E= 6.066786D+00
MO Center= 3.5D+00, -7.4D-11, 6.1D-11, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.947833 2 O dyz 133 -0.937853 2 O dyz
100 0.058627 1 Th fxyz 90 -0.040843 1 Th fxyz
Vector 110 Occ=0.000000D+00 E= 6.066922D+00
MO Center= 3.5D+00, -3.1D-11, -5.7D-11, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.973937 2 O dyy 128 -0.973894 2 O dzz
132 -0.468977 2 O dyy 134 0.468951 2 O dzz
99 0.029307 1 Th fxyy 101 -0.029301 1 Th fxzz
Vector 111 Occ=0.000000D+00 E= 6.075304D+00
MO Center= 3.5D+00, -2.1D-11, -9.8D-11, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.927925 2 O dxy 130 -0.935887 2 O dxy
22 -0.601732 1 Th py 19 0.381082 1 Th py
82 0.373087 1 Th fyyy 84 0.373075 1 Th fyzz
25 -0.364512 1 Th py 77 0.354022 1 Th fxxy
125 -0.285875 2 O dxz 28 -0.266291 1 Th py
Vector 112 Occ=0.000000D+00 E= 6.075311D+00
MO Center= 3.5D+00, -4.7D-11, -3.3D-10, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.927925 2 O dxz 131 -0.935892 2 O dxz
23 -0.603184 1 Th pz 20 0.381940 1 Th pz
83 0.373890 1 Th fyyz 85 0.373880 1 Th fzzz
26 -0.365138 1 Th pz 78 0.354825 1 Th fxxz
124 0.285875 2 O dxy 29 -0.266461 1 Th pz
Vector 113 Occ=0.000000D+00 E= 6.105641D+00
MO Center= 3.5D+00, 1.5D-10, 8.5D-10, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 5.348594 1 Th px 18 -3.115972 1 Th px
79 -2.858847 1 Th fxyy 81 -2.858678 1 Th fxzz
76 -2.790361 1 Th fxxx 24 1.918379 1 Th px
7 -1.447894 1 Th s 6 -1.197546 1 Th s
123 -1.129945 2 O dxx 86 -0.778900 1 Th fxxx
Vector 114 Occ=0.000000D+00 E= 7.226775D+00
MO Center= -3.1D-01, -3.8D-08, -3.0D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 106.823006 1 Th s 4 -28.839660 1 Th s
48 -21.886751 1 Th dxx 51 -21.877284 1 Th dyy
53 -21.877358 1 Th dzz 3 -18.587451 1 Th s
30 -14.804088 1 Th dxx 33 -14.823323 1 Th dyy
35 -14.824588 1 Th dzz 36 -14.480403 1 Th dxx
Vector 115 Occ=0.000000D+00 E= 1.180097D+01
MO Center= -3.2D-01, -2.8D-08, -9.8D-08, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 96.371951 1 Th px 18 -61.432729 1 Th px
76 -41.793105 1 Th fxxx 79 -41.790642 1 Th fxyy
81 -41.790730 1 Th fxzz 15 16.384426 1 Th px
12 12.953293 1 Th px 24 12.403656 1 Th px
9 7.888467 1 Th px 86 -5.795410 1 Th fxxx
Vector 116 Occ=0.000000D+00 E= 1.180612D+01
MO Center= -3.1D-01, -4.8D-08, 7.8D-09, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 95.322769 1 Th py 19 -60.720152 1 Th py
77 -41.269218 1 Th fxxy 82 -41.266219 1 Th fyyy
84 -41.266300 1 Th fyzz 16 16.245003 1 Th py
13 12.868990 1 Th py 25 12.081682 1 Th py
23 -11.795183 1 Th pz 10 7.842909 1 Th py
Vector 117 Occ=0.000000D+00 E= 1.180711D+01
MO Center= -3.1D-01, 3.5D-09, 1.6D-08, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 95.323295 1 Th pz 20 -60.720799 1 Th pz
78 -41.269520 1 Th fxxz 83 -41.266517 1 Th fyyz
85 -41.266594 1 Th fzzz 17 16.244830 1 Th pz
14 12.868682 1 Th pz 26 12.081937 1 Th pz
22 11.792844 1 Th py 11 7.842651 1 Th pz
Vector 118 Occ=0.000000D+00 E= 1.674491D+01
MO Center= 3.5D+00, 1.9D-12, 1.5D-10, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.018839 2 O s 115 4.676302 2 O s
123 -3.267169 2 O dxx 126 -3.275133 2 O dyy
128 -3.275132 2 O dzz 129 -2.418570 2 O dxx
132 -2.401904 2 O dyy 134 -2.401905 2 O dzz
107 -1.969101 2 O s 119 -1.333176 2 O s
Vector 119 Occ=0.000000D+00 E= 2.170371D+01
MO Center= -3.1D-01, -7.6D-09, -7.1D-09, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 45.898013 1 Th s 30 -40.452258 1 Th dxx
33 -40.438412 1 Th dyy 35 -40.433631 1 Th dzz
5 37.215876 1 Th s 3 -34.667264 1 Th s
1 33.062271 1 Th s 36 -32.741145 1 Th dxx
39 -32.728223 1 Th dyy 41 -32.723420 1 Th dzz
Vector 120 Occ=0.000000D+00 E= 3.210860D+01
MO Center= -3.1D-01, 7.4D-09, -2.3D-10, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 110.934337 1 Th dxy 37 110.474214 1 Th dxy
32 -17.800725 1 Th dxz 38 -17.726893 1 Th dxz
43 -0.888570 1 Th dxy 49 0.574067 1 Th dxy
55 -0.267323 1 Th dxy 44 0.142579 1 Th dxz
50 -0.092115 1 Th dxz 61 0.091591 1 Th dxy
Vector 121 Occ=0.000000D+00 E= 3.210910D+01
MO Center= -3.1D-01, 1.1D-09, 5.8D-09, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 110.934341 1 Th dxz 38 110.474207 1 Th dxz
31 17.800722 1 Th dxy 37 17.726888 1 Th dxy
44 -0.888566 1 Th dxz 50 0.574064 1 Th dxz
56 -0.267321 1 Th dxz 43 -0.142583 1 Th dxy
49 0.092116 1 Th dxy 62 0.091586 1 Th dxz
Vector 122 Occ=0.000000D+00 E= 3.211237D+01
MO Center= -3.1D-01, 9.2D-09, 5.2D-09, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 62.087589 1 Th dyy 39 61.828636 1 Th dyy
30 -45.071853 1 Th dxx 36 -44.885251 1 Th dxx
35 -17.020732 1 Th dzz 41 -16.951956 1 Th dzz
34 -16.482250 1 Th dyz 40 -16.413968 1 Th dyz
45 -0.498578 1 Th dyy 42 0.362997 1 Th dxx
Vector 123 Occ=0.000000D+00 E= 3.211313D+01
MO Center= -3.1D-01, 2.2D-09, 8.3D-09, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 60.754684 1 Th dzz 41 60.500729 1 Th dzz
30 -46.576175 1 Th dxx 36 -46.383801 1 Th dxx
34 22.381116 1 Th dyz 40 22.288395 1 Th dyz
33 -14.176946 1 Th dyy 39 -14.120469 1 Th dyy
47 -0.487053 1 Th dzz 42 0.376059 1 Th dxx
Vector 124 Occ=0.000000D+00 E= 3.211363D+01
MO Center= -3.1D-01, 7.7D-09, 6.3D-09, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 108.858413 1 Th dyz 40 108.407446 1 Th dyz
35 -15.067956 1 Th dzz 41 -15.005390 1 Th dzz
33 12.315647 1 Th dyy 39 12.264771 1 Th dyy
30 2.751870 1 Th dxx 36 2.740514 1 Th dxx
46 -0.870428 1 Th dyz 52 0.560136 1 Th dyz
Vector 125 Occ=0.000000D+00 E= 3.308421D+01
MO Center= -3.1D-01, -3.7D-08, -1.0D-08, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 45.995643 1 Th py 13 32.917697 1 Th py
67 -31.046806 1 Th fxxy 72 -31.047359 1 Th fyyy
74 -31.047352 1 Th fyzz 10 23.975399 1 Th py
16 23.663837 1 Th py 77 -23.470397 1 Th fxxy
82 -23.468591 1 Th fyyy 84 -23.468602 1 Th fyzz
Vector 126 Occ=0.000000D+00 E= 3.308475D+01
MO Center= -3.1D-01, -2.4D-08, -1.1D-07, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 45.995697 1 Th pz 14 32.919445 1 Th pz
68 -31.048509 1 Th fxxz 73 -31.049055 1 Th fyyz
75 -31.049066 1 Th fzzz 11 23.976935 1 Th pz
17 23.664473 1 Th pz 78 -23.470665 1 Th fxxz
83 -23.468870 1 Th fyyz 85 -23.468860 1 Th fzzz
Vector 127 Occ=0.000000D+00 E= 3.309035D+01
MO Center= -3.2D-01, 3.7D-09, 6.4D-08, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 46.592070 1 Th px 12 33.099309 1 Th px
66 -31.200016 1 Th fxxx 69 -31.200619 1 Th fxyy
71 -31.200620 1 Th fxzz 9 24.100119 1 Th px
15 23.826773 1 Th px 76 -23.802472 1 Th fxxx
79 -23.800259 1 Th fxyy 81 -23.800260 1 Th fxzz
Vector 128 Occ=0.000000D+00 E= 5.160913D+01
MO Center= -3.2D-01, -6.1D-07, -1.0D-06, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 152.698772 1 Th px 66 -98.062509 1 Th fxxx
69 -98.063025 1 Th fxyy 71 -98.063024 1 Th fxzz
12 95.004878 1 Th px 9 85.229577 1 Th px
21 -46.217610 1 Th px 15 30.281445 1 Th px
24 15.698130 1 Th px 76 7.039569 1 Th fxxx
Vector 129 Occ=0.000000D+00 E= 5.160929D+01
MO Center= -3.1D-01, 4.4D-07, -6.8D-08, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 151.058204 1 Th py 67 -96.866375 1 Th fxxy
72 -96.866845 1 Th fyyy 74 -96.866847 1 Th fyzz
13 93.828771 1 Th py 10 84.183793 1 Th py
22 -45.981945 1 Th py 16 29.871186 1 Th py
20 -23.236449 1 Th pz 25 15.332941 1 Th py
Vector 130 Occ=0.000000D+00 E= 5.160998D+01
MO Center= -3.1D-01, 1.7D-07, 1.1D-06, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 151.057606 1 Th pz 68 -96.865794 1 Th fxxz
73 -96.866267 1 Th fyyz 75 -96.866264 1 Th fzzz
14 93.828176 1 Th pz 11 84.183355 1 Th pz
23 -45.982065 1 Th pz 17 29.870821 1 Th pz
19 23.236722 1 Th py 26 15.332817 1 Th pz
Vector 131 Occ=0.000000D+00 E= 6.432759D+01
MO Center= 3.5D+00, 1.3D-12, 4.1D-11, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.344135 2 O s 115 4.349744 2 O s
107 -4.185728 2 O s 106 2.678062 2 O s
123 -2.185287 2 O dxx 126 -2.191379 2 O dyy
128 -2.191379 2 O dzz 129 -2.043498 2 O dxx
132 -2.027553 2 O dyy 134 -2.027553 2 O dzz
Vector 132 Occ=0.000000D+00 E= 6.797028D+01
MO Center= -3.1D-01, -7.1D-09, -7.0D-09, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 79.323866 1 Th s 1 48.330843 1 Th s
36 46.775969 1 Th dxx 39 46.791127 1 Th dyy
41 46.791059 1 Th dzz 2 39.014949 1 Th s
30 33.222796 1 Th dxx 33 33.238575 1 Th dyy
35 33.238508 1 Th dzz 3 -23.462746 1 Th s
Vector 133 Occ=0.000000D+00 E= 1.421123D+02
MO Center= -3.1D-01, -6.8D-10, -6.7D-10, r^2= 7.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 78.044519 1 Th dxx 39 78.045535 1 Th dyy
41 78.045583 1 Th dzz 30 68.384307 1 Th dxx
33 68.385527 1 Th dyy 35 68.385575 1 Th dzz
4 53.995397 1 Th s 2 32.071593 1 Th s
1 26.432427 1 Th s 42 -12.315300 1 Th dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.920139D+01
MO Center= 3.5D+00, 4.7D-12, 2.2D-11, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.553986 2 O s 107 0.463249 2 O s
Vector 2 Occ=1.000000D+00 E=-1.051741D+01
MO Center= -3.1D-01, 1.2D-07, 1.2D-07, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.018607 1 Th s 36 0.115736 1 Th dxx
39 0.103898 1 Th dyy 41 0.103867 1 Th dzz
30 0.098773 1 Th dxx 5 -0.094893 1 Th s
33 0.089176 1 Th dyy 35 0.088791 1 Th dzz
4 0.058386 1 Th s 2 -0.037170 1 Th s
Vector 3 Occ=1.000000D+00 E=-6.642704D+00
MO Center= -3.1D-01, 4.0D-08, 1.2D-07, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.490635 1 Th py 10 0.443974 1 Th py
19 0.100876 1 Th py 17 -0.042128 1 Th pz
22 -0.041997 1 Th py 11 -0.038131 1 Th pz
Vector 4 Occ=1.000000D+00 E=-6.640405D+00
MO Center= -3.1D-01, 9.4D-08, 1.8D-08, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.490469 1 Th pz 11 0.443847 1 Th pz
20 0.101211 1 Th pz 16 0.042138 1 Th py
23 -0.042316 1 Th pz 10 0.038123 1 Th py
Vector 5 Occ=1.000000D+00 E=-6.626725D+00
MO Center= -3.1D-01, 1.0D-07, 1.1D-07, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.494350 1 Th px 9 0.443235 1 Th px
18 0.088318 1 Th px 21 -0.035944 1 Th px
Vector 6 Occ=1.000000D+00 E=-3.313392D+00
MO Center= -3.1D-01, 4.8D-08, 4.0D-08, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.576857 1 Th dyz 46 0.348416 1 Th dyz
35 -0.181912 1 Th dzz 33 0.180452 1 Th dyy
40 0.159157 1 Th dyz 47 -0.040224 1 Th dzz
45 0.039843 1 Th dyy
Vector 7 Occ=1.000000D+00 E=-3.308578D+00
MO Center= -3.1D-01, 4.7D-08, 6.6D-08, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.807934 1 Th dyy 35 -0.765461 1 Th dzz
34 -0.361464 1 Th dyz 45 0.178368 1 Th dyy
47 -0.169087 1 Th dzz 39 0.080613 1 Th dyy
46 -0.079823 1 Th dyz 41 -0.075955 1 Th dzz
30 -0.042021 1 Th dxx 40 -0.035970 1 Th dyz
Vector 8 Occ=1.000000D+00 E=-3.304066D+00
MO Center= -3.1D-01, 5.8D-08, 7.0D-08, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.625720 1 Th dxy 43 0.353739 1 Th dxy
37 0.170343 1 Th dxy 32 -0.098396 1 Th dxz
Vector 9 Occ=1.000000D+00 E=-3.301993D+00
MO Center= -3.1D-01, 8.2D-08, 6.2D-08, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.624790 1 Th dxz 44 0.353696 1 Th dxz
38 0.169430 1 Th dxz 31 0.098374 1 Th dxy
Vector 10 Occ=1.000000D+00 E=-3.290428D+00
MO Center= -3.1D-01, 7.3D-08, 7.4D-08, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.930532 1 Th dxx 35 -0.510798 1 Th dzz
33 -0.441336 1 Th dyy 42 0.198690 1 Th dxx
47 -0.114136 1 Th dzz 45 -0.098688 1 Th dyy
36 0.089205 1 Th dxx 41 -0.058218 1 Th dzz
39 -0.051610 1 Th dyy
Vector 11 Occ=1.000000D+00 E=-1.574048D+00
MO Center= -3.1D-01, 1.4D-06, 1.4D-06, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.106632 1 Th s 2 0.573414 1 Th s
3 -0.539774 1 Th s 5 0.410339 1 Th s
1 -0.092097 1 Th s 36 -0.054332 1 Th dxx
41 -0.035710 1 Th dzz 39 -0.034562 1 Th dyy
53 0.028333 1 Th dzz 51 0.027884 1 Th dyy
Vector 12 Occ=1.000000D+00 E=-1.004394D+00
MO Center= 3.5D+00, 7.8D-10, 5.8D-09, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.668671 2 O s 115 0.379044 2 O s
107 -0.206239 2 O s 106 -0.136077 2 O s
132 0.028189 2 O dyy 134 0.028192 2 O dzz
129 0.027738 2 O dxx
Vector 13 Occ=1.000000D+00 E=-7.526804D-01
MO Center= -3.1D-01, 5.5D-07, 6.3D-07, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.694088 1 Th py 23 -0.420094 1 Th pz
13 0.326457 1 Th py 16 -0.269310 1 Th py
25 0.268017 1 Th py 19 0.227028 1 Th py
14 -0.197537 1 Th pz 17 0.162793 1 Th pz
26 -0.162582 1 Th pz 20 -0.136827 1 Th pz
Vector 14 Occ=1.000000D+00 E=-7.517450D-01
MO Center= -3.2D-01, -2.0D-07, -1.1D-07, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.693600 1 Th pz 22 0.420291 1 Th py
14 0.326251 1 Th pz 17 -0.268874 1 Th pz
26 0.268566 1 Th pz 20 0.226142 1 Th pz
13 0.197743 1 Th py 16 -0.163132 1 Th py
25 0.162372 1 Th py 19 0.137614 1 Th py
Vector 15 Occ=0.000000D+00 E=-7.036428D-01
MO Center= -3.1D-01, 8.9D-07, 6.1D-07, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.639675 1 Th px 12 0.386752 1 Th px
18 0.366991 1 Th px 15 -0.323024 1 Th px
24 0.311652 1 Th px 76 -0.046369 1 Th fxxx
27 0.042379 1 Th px 66 -0.035515 1 Th fxxx
86 -0.026187 1 Th fxxx
Vector 16 Occ=0.000000D+00 E=-4.521989D-01
MO Center= 3.5D+00, 3.1D-09, 4.9D-08, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.492295 2 O px 116 0.376093 2 O px
108 0.340095 2 O px 6 0.059280 1 Th s
7 0.039933 1 Th s 54 -0.033360 1 Th dxx
60 -0.029891 1 Th dxx 115 -0.025506 2 O s
Vector 17 Occ=0.000000D+00 E=-4.520819D-01
MO Center= 3.5D+00, -1.1D-09, -4.5D-08, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.494019 2 O pz 118 0.373126 2 O pz
110 0.340371 2 O pz
Vector 18 Occ=0.000000D+00 E=-4.520760D-01
MO Center= 3.5D+00, 3.0D-10, 1.6D-09, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.493998 2 O py 117 0.373145 2 O py
109 0.340366 2 O py
Vector 19 Occ=0.000000D+00 E=-7.594824D-02
MO Center= -2.2D-01, 3.0D-06, 1.9D-06, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.612583 1 Th s 4 -0.515154 1 Th s
5 -0.430891 1 Th s 6 0.361678 1 Th s
3 0.256661 1 Th s 2 -0.245102 1 Th s
57 0.128404 1 Th dyy 59 0.126751 1 Th dzz
8 0.077737 1 Th s 41 0.069202 1 Th dzz
Vector 20 Occ=0.000000D+00 E=-4.142727D-02
MO Center= -3.2D-01, 2.2D-05, 2.5D-05, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 1.330849 1 Th fyzz 73 -0.914838 1 Th fyyz
84 0.703659 1 Th fyzz 83 -0.482782 1 Th fyyz
72 -0.432097 1 Th fyyy 94 0.365799 1 Th fyzz
75 0.285324 1 Th fzzz 93 -0.251118 1 Th fyyz
82 -0.230010 1 Th fyyy 85 0.152791 1 Th fzzz
Vector 21 Occ=0.000000D+00 E=-4.139993D-02
MO Center= -3.1D-01, 3.0D-05, 3.2D-05, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.328882 1 Th fyyz 74 0.910426 1 Th fyzz
83 0.702951 1 Th fyyz 84 0.480461 1 Th fyzz
75 -0.435104 1 Th fzzz 93 0.367231 1 Th fyyz
72 -0.289930 1 Th fyyy 94 0.249247 1 Th fyzz
85 -0.231208 1 Th fzzz 82 -0.155258 1 Th fyyy
Vector 22 Occ=0.000000D+00 E=-3.070304D-02
MO Center= -3.1D-01, -2.8D-05, -3.1D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.823665 1 Th dyz 52 0.703416 1 Th dyz
40 0.479290 1 Th dyz 64 0.442220 1 Th dyz
46 0.107598 1 Th dyz 59 -0.086947 1 Th dzz
57 0.082743 1 Th dyy 53 -0.076791 1 Th dzz
51 0.068823 1 Th dyy 41 -0.050580 1 Th dzz
Vector 23 Occ=0.000000D+00 E=-2.721146D-02
MO Center= -3.0D-01, -2.1D-05, -2.2D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.408968 1 Th dyy 59 -0.399889 1 Th dzz
51 0.341493 1 Th dyy 53 -0.341640 1 Th dzz
39 0.235259 1 Th dyy 41 -0.233901 1 Th dzz
63 0.225789 1 Th dyy 65 -0.222340 1 Th dzz
69 0.203798 1 Th fxyy 58 -0.166119 1 Th dyz
Vector 24 Occ=0.000000D+00 E=-2.616790D-02
MO Center= -3.1D-01, 1.0D-05, 3.5D-06, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.578751 1 Th fxyz 80 1.320143 1 Th fxyz
90 0.717433 1 Th fxyz 71 -0.298873 1 Th fxzz
69 0.287489 1 Th fxyy 100 0.205610 1 Th fxyz
81 -0.153072 1 Th fxzz 79 0.147153 1 Th fxyy
91 -0.083007 1 Th fxzz 89 0.080051 1 Th fxyy
Vector 25 Occ=0.000000D+00 E=-2.162952D-02
MO Center= -3.2D-01, 1.5D-05, 1.2D-05, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.307404 1 Th fxyy 71 -1.236962 1 Th fxzz
79 0.657393 1 Th fxyy 81 -0.642996 1 Th fxzz
70 -0.578626 1 Th fxyz 89 0.359477 1 Th fxyy
91 -0.354870 1 Th fxzz 80 -0.295734 1 Th fxyz
90 -0.162581 1 Th fxyz 99 0.106096 1 Th fxyy
Vector 26 Occ=0.000000D+00 E=-1.486236D-02
MO Center= -5.3D-01, 4.4D-06, 5.1D-06, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.567157 1 Th fxxy 77 0.810089 1 Th fxxy
87 0.448724 1 Th fxxy 72 -0.397393 1 Th fyyy
68 -0.388731 1 Th fxxz 74 -0.373912 1 Th fyzz
55 -0.231191 1 Th dxy 78 -0.202877 1 Th fxxz
49 -0.187805 1 Th dxy 82 -0.178941 1 Th fyyy
Vector 27 Occ=0.000000D+00 E=-1.452400D-02
MO Center= -1.2D-03, -4.2D-09, -5.9D-07, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.504015 1 Th fxxz 78 0.789388 1 Th fxxz
88 0.444430 1 Th fxxz 67 0.387350 1 Th fxxy
73 -0.377179 1 Th fyyz 75 -0.374228 1 Th fzzz
56 0.299745 1 Th dxz 50 0.243367 1 Th dxz
62 0.203420 1 Th dxz 77 0.201078 1 Th fxxy
Vector 28 Occ=0.000000D+00 E=-8.739729D-03
MO Center= 1.3D-02, -4.3D-06, -1.5D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.769023 1 Th dxy 49 0.609670 1 Th dxy
61 0.522624 1 Th dxy 67 0.451511 1 Th fxxy
37 0.430898 1 Th dxy 77 0.251112 1 Th fxxy
72 -0.157178 1 Th fyyy 87 0.145359 1 Th fxxy
56 -0.139789 1 Th dxz 97 0.121349 1 Th fxxy
Vector 29 Occ=0.000000D+00 E=-7.889922D-03
MO Center= -5.2D-01, -3.1D-06, 2.2D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.744806 1 Th dxz 68 -0.628335 1 Th fxxz
50 0.589493 1 Th dxz 62 0.499437 1 Th dxz
38 0.416287 1 Th dxz 78 -0.306115 1 Th fxxz
75 0.203217 1 Th fzzz 88 -0.154116 1 Th fxxz
55 0.140685 1 Th dxy 49 0.110855 1 Th dxy
Vector 30 Occ=0.000000D+00 E= 1.584765D-03
MO Center= 3.9D-01, -1.9D-05, -5.9D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.721794 1 Th s 6 -1.001201 1 Th s
60 -0.766857 1 Th dxx 71 0.530502 1 Th fxzz
54 -0.364440 1 Th dxx 8 -0.347715 1 Th s
48 -0.301562 1 Th dxx 59 0.250241 1 Th dzz
63 -0.248167 1 Th dyy 66 -0.227782 1 Th fxxx
Vector 31 Occ=0.000000D+00 E= 3.203478D-03
MO Center= -5.7D-01, -8.3D-06, 1.3D-05, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.973798 1 Th fxyy 71 0.928198 1 Th fxzz
7 -0.667006 1 Th s 66 -0.631248 1 Th fxxx
79 0.460268 1 Th fxyy 81 0.442049 1 Th fxzz
76 -0.344204 1 Th fxxx 6 0.305654 1 Th s
89 0.286767 1 Th fxyy 60 0.280487 1 Th dxx
Vector 32 Occ=0.000000D+00 E= 1.895423D-02
MO Center= -1.3D-01, 1.5D-07, 3.4D-06, r^2= 4.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 16.079936 1 Th s 6 -8.072034 1 Th s
63 -3.534102 1 Th dyy 65 -3.534066 1 Th dzz
60 -3.436681 1 Th dxx 8 -2.521892 1 Th s
5 -1.266743 1 Th s 4 0.507107 1 Th s
48 0.422496 1 Th dxx 51 0.309544 1 Th dyy
Vector 33 Occ=0.000000D+00 E= 3.450509D-02
MO Center= -2.9D-01, -3.7D-06, 2.2D-06, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.541512 1 Th py 102 -1.209724 1 Th fyyy
104 -1.213388 1 Th fyzz 97 -1.166496 1 Th fxxy
92 -0.925821 1 Th fyyy 94 -0.926341 1 Th fyzz
25 0.883734 1 Th py 87 -0.881702 1 Th fxxy
22 0.819026 1 Th py 82 -0.586639 1 Th fyyy
Vector 34 Occ=0.000000D+00 E= 3.480713D-02
MO Center= -3.0D-01, 1.1D-06, -1.1D-05, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.555704 1 Th pz 103 -1.223606 1 Th fyyz
105 -1.215959 1 Th fzzz 98 -1.173984 1 Th fxxz
93 -0.931689 1 Th fyyz 95 -0.925024 1 Th fzzz
26 0.881558 1 Th pz 88 -0.885621 1 Th fxxz
23 0.823408 1 Th pz 83 -0.590755 1 Th fyyz
Vector 35 Occ=0.000000D+00 E= 4.003088D-02
MO Center= -2.8D-01, 3.2D-06, 1.7D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.306669 1 Th s 27 -1.717837 1 Th px
6 -1.547972 1 Th s 96 1.297529 1 Th fxxx
99 1.297444 1 Th fxyy 101 1.299937 1 Th fxzz
91 0.950198 1 Th fxzz 89 0.945100 1 Th fxyy
86 0.886802 1 Th fxxx 24 -0.851681 1 Th px
Vector 36 Occ=0.000000D+00 E= 9.454555D-02
MO Center= -2.5D-01, 3.6D-06, 5.0D-06, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 43.644455 1 Th s 6 -22.635406 1 Th s
60 -10.353844 1 Th dxx 63 -10.311894 1 Th dyy
65 -10.309551 1 Th dzz 8 -2.649632 1 Th s
5 -2.515531 1 Th s 4 1.592358 1 Th s
51 0.671314 1 Th dyy 53 0.670696 1 Th dzz
Vector 37 Occ=0.000000D+00 E= 1.121606D-01
MO Center= 3.2D+00, -5.8D-07, -5.7D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.548676 1 Th s 6 -4.145794 1 Th s
60 -2.453455 1 Th dxx 63 -1.689853 1 Th dyy
65 -1.693881 1 Th dzz 120 -0.900101 2 O px
119 -0.699948 2 O s 115 0.677996 2 O s
99 0.420111 1 Th fxyy 101 0.408484 1 Th fxzz
Vector 38 Occ=0.000000D+00 E= 1.489130D-01
MO Center= 2.3D+00, 1.1D-06, -3.4D-06, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.651514 1 Th dxy 62 -0.626075 1 Th dxz
121 0.589648 2 O py 122 -0.564618 2 O pz
55 -0.536125 1 Th dxy 56 0.514483 1 Th dxz
28 -0.445188 1 Th py 29 0.385518 1 Th pz
97 0.385194 1 Th fxxy 98 -0.352867 1 Th fxxz
Vector 39 Occ=0.000000D+00 E= 1.489616D-01
MO Center= 2.3D+00, -1.8D-06, -4.4D-06, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.652060 1 Th dxz 61 0.623169 1 Th dxy
122 0.589531 2 O pz 121 0.565396 2 O py
56 -0.536552 1 Th dxz 55 -0.513480 1 Th dxy
28 -0.421397 1 Th py 29 -0.396967 1 Th pz
97 0.367832 1 Th fxxy 98 0.366946 1 Th fxxz
Vector 40 Occ=0.000000D+00 E= 1.692317D-01
MO Center= -1.6D-01, 2.6D-06, 3.2D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.075934 1 Th dyz 58 -1.167969 1 Th dyz
40 -0.332046 1 Th dyz 52 -0.304642 1 Th dyz
100 0.266826 1 Th fxyz 65 -0.251465 1 Th dzz
63 0.171155 1 Th dyy 7 0.145960 1 Th s
46 -0.143707 1 Th dyz 57 -0.125992 1 Th dyy
Vector 41 Occ=0.000000D+00 E= 1.710176D-01
MO Center= -1.6D-01, 3.5D-06, 6.2D-06, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -1.044030 1 Th dzz 63 1.030107 1 Th dyy
59 0.596879 1 Th dzz 57 -0.588638 1 Th dyy
64 -0.422002 1 Th dyz 58 0.241767 1 Th dyz
99 0.189994 1 Th fxyy 39 -0.167973 1 Th dyy
41 0.167760 1 Th dzz 53 0.153540 1 Th dzz
Vector 42 Occ=0.000000D+00 E= 1.938424D-01
MO Center= -1.3D+00, -5.0D-06, -6.9D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.591237 1 Th s 27 5.078465 1 Th px
96 -2.692121 1 Th fxxx 63 -2.255355 1 Th dyy
65 -2.258353 1 Th dzz 99 -2.181520 1 Th fxyy
101 -2.125194 1 Th fxzz 86 -1.664275 1 Th fxxx
89 -1.663010 1 Th fxyy 91 -1.666027 1 Th fxzz
Vector 43 Occ=0.000000D+00 E= 1.969872D-01
MO Center= -1.1D+00, -3.3D-05, 6.0D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 3.422880 1 Th py 97 -2.350248 1 Th fxxy
29 -1.824074 1 Th pz 61 1.556085 1 Th dxy
104 -1.410565 1 Th fyzz 102 -1.368679 1 Th fyyy
98 1.218630 1 Th fxxz 92 -1.060303 1 Th fyyy
94 -1.054703 1 Th fyzz 87 -0.991541 1 Th fxxy
Vector 44 Occ=0.000000D+00 E= 1.970359D-01
MO Center= -1.1D+00, 4.8D-05, 7.6D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 3.689221 1 Th pz 98 -2.439931 1 Th fxxz
28 1.776849 1 Th py 62 1.537900 1 Th dxz
105 -1.536387 1 Th fzzz 103 -1.447189 1 Th fyyz
97 -1.206125 1 Th fxxy 93 -1.136543 1 Th fyyz
95 -1.134576 1 Th fzzz 88 -1.068960 1 Th fxxz
Vector 45 Occ=0.000000D+00 E= 2.077325D-01
MO Center= -1.9D-01, -7.1D-06, -1.4D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 8.374552 1 Th py 104 -4.250372 1 Th fyzz
102 -4.213132 1 Th fyyy 97 -3.070282 1 Th fxxy
87 -2.650221 1 Th fxxy 92 -2.503537 1 Th fyyy
94 -2.495591 1 Th fyzz 25 2.090658 1 Th py
77 -1.714146 1 Th fxxy 82 -1.675034 1 Th fyyy
Vector 46 Occ=0.000000D+00 E= 2.081457D-01
MO Center= -1.9D-01, -8.1D-06, -3.4D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 8.237788 1 Th pz 105 -4.181243 1 Th fzzz
103 -4.122288 1 Th fyyz 98 -2.963346 1 Th fxxz
88 -2.614871 1 Th fxxz 93 -2.459381 1 Th fyyz
95 -2.461863 1 Th fzzz 26 2.059780 1 Th pz
78 -1.690456 1 Th fxxz 83 -1.650256 1 Th fyyz
Vector 47 Occ=0.000000D+00 E= 2.122877D-01
MO Center= -3.1D-01, 1.1D-06, -5.0D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.365906 1 Th fyzz 102 -0.876993 1 Th fyyy
74 -0.384164 1 Th fyzz 94 -0.239473 1 Th fyzz
28 0.147969 1 Th py 72 0.125356 1 Th fyyy
29 -0.124398 1 Th pz 105 0.121719 1 Th fzzz
84 -0.116330 1 Th fyzz 103 -0.099385 1 Th fyyz
Vector 48 Occ=0.000000D+00 E= 2.123109D-01
MO Center= -3.2D-01, -2.2D-05, -2.8D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.560470 1 Th fyyz 105 -0.681387 1 Th fzzz
73 -0.378591 1 Th fyyz 29 -0.282018 1 Th pz
104 0.213914 1 Th fyzz 95 0.148918 1 Th fzzz
98 0.138130 1 Th fxxz 75 0.130884 1 Th fzzz
93 -0.106001 1 Th fyyz 28 -0.091997 1 Th py
Vector 49 Occ=0.000000D+00 E= 2.130052D-01
MO Center= -4.7D-01, 1.5D-05, 7.8D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.931810 1 Th fxyz 70 -0.625451 1 Th fxyz
101 -0.350894 1 Th fxzz 90 -0.342679 1 Th fxyz
99 0.302968 1 Th fxyy 64 -0.141338 1 Th dyz
80 -0.131029 1 Th fxyz 58 0.071024 1 Th dyz
71 0.052505 1 Th fxzz 69 -0.050957 1 Th fxyy
Vector 50 Occ=0.000000D+00 E= 2.136342D-01
MO Center= -4.7D-01, 8.0D-06, 5.6D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.179879 1 Th fxzz 99 -1.749721 1 Th fxyy
100 0.654508 1 Th fxyz 27 -0.390822 1 Th px
71 -0.316211 1 Th fxzz 69 0.314278 1 Th fxyy
89 0.287251 1 Th fxyy 7 0.259072 1 Th s
96 0.166150 1 Th fxxx 79 0.142137 1 Th fxyy
Vector 51 Occ=0.000000D+00 E= 2.181435D-01
MO Center= -3.7D-01, -5.0D-06, -2.6D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 7.213772 1 Th px 99 -4.437769 1 Th fxyy
101 -4.281307 1 Th fxzz 96 -2.814092 1 Th fxxx
7 2.524232 1 Th s 86 -2.234062 1 Th fxxx
91 -2.050883 1 Th fxzz 89 -2.037101 1 Th fxyy
6 1.772148 1 Th s 24 1.686352 1 Th px
Vector 52 Occ=0.000000D+00 E= 2.465451D-01
MO Center= 8.6D-01, 9.0D-07, 3.0D-06, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 40.941480 1 Th s 60 -11.415592 1 Th dxx
63 -11.344626 1 Th dyy 65 -11.336486 1 Th dzz
6 -4.836754 1 Th s 57 -4.467150 1 Th dyy
59 -4.473951 1 Th dzz 54 -4.171803 1 Th dxx
27 2.927276 1 Th px 4 -2.820624 1 Th s
Vector 53 Occ=0.000000D+00 E= 2.550053D-01
MO Center= 1.5D-01, 7.3D-06, -2.0D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 41.175570 1 Th s 63 -11.559452 1 Th dyy
65 -11.563357 1 Th dzz 60 -11.444220 1 Th dxx
6 -7.301566 1 Th s 27 -4.440761 1 Th px
54 -3.965934 1 Th dxx 57 -3.740510 1 Th dyy
59 -3.736743 1 Th dzz 96 2.443733 1 Th fxxx
Vector 54 Occ=0.000000D+00 E= 2.557000D-01
MO Center= 1.4D+00, -9.0D-06, -2.4D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.743401 1 Th fxxy 28 -2.157861 1 Th py
61 1.229838 1 Th dxy 121 -1.158986 2 O py
92 0.655492 1 Th fyyy 94 0.653133 1 Th fyzz
104 0.563366 1 Th fyzz 102 0.547128 1 Th fyyy
55 -0.495299 1 Th dxy 25 -0.422861 1 Th py
Vector 55 Occ=0.000000D+00 E= 2.558349D-01
MO Center= 1.4D+00, 2.0D-06, 2.9D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 3.774039 1 Th fxxz 29 -2.231182 1 Th pz
62 1.226760 1 Th dxz 122 -1.159052 2 O pz
95 0.683346 1 Th fzzz 93 0.679138 1 Th fyyz
103 0.589076 1 Th fyyz 105 0.584574 1 Th fzzz
56 -0.489932 1 Th dxz 26 -0.451028 1 Th pz
Vector 56 Occ=0.000000D+00 E= 3.582776D-01
MO Center= 1.5D+00, -1.1D-06, -4.0D-06, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -5.077532 2 O s 60 4.816222 1 Th dxx
96 4.355799 1 Th fxxx 6 -3.162607 1 Th s
7 -3.067501 1 Th s 120 2.561769 2 O px
27 -1.975257 1 Th px 115 1.948943 2 O s
57 1.485404 1 Th dyy 59 1.487388 1 Th dzz
Vector 57 Occ=0.000000D+00 E= 5.379357D-01
MO Center= -7.7D-02, 7.5D-06, 8.3D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 52.494224 1 Th s 6 38.889230 1 Th s
54 -18.414139 1 Th dxx 57 -18.447753 1 Th dyy
59 -18.445463 1 Th dzz 60 -16.686857 1 Th dxx
63 -16.581499 1 Th dyy 65 -16.581709 1 Th dzz
4 -13.348817 1 Th s 48 -8.487318 1 Th dxx
Vector 58 Occ=0.000000D+00 E= 5.921012D-01
MO Center= -3.2D-01, 2.3D-07, 1.3D-07, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 13.865728 1 Th py 29 -8.357204 1 Th pz
94 -6.616486 1 Th fyzz 92 -6.330140 1 Th fyyy
87 -6.100822 1 Th fxxy 97 -5.804095 1 Th fxxy
102 -5.590274 1 Th fyyy 25 5.443277 1 Th py
104 -5.448919 1 Th fyzz 22 3.989491 1 Th py
Vector 59 Occ=0.000000D+00 E= 5.923463D-01
MO Center= -3.2D-01, -9.2D-06, -1.6D-05, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 13.855532 1 Th pz 28 8.379788 1 Th py
93 -6.625500 1 Th fyyz 95 -6.323520 1 Th fzzz
88 -6.100009 1 Th fxxz 98 -5.799003 1 Th fxxz
105 -5.588092 1 Th fzzz 26 5.444498 1 Th pz
103 -5.438747 1 Th fyyz 23 3.993242 1 Th pz
Vector 60 Occ=0.000000D+00 E= 6.050194D-01
MO Center= -3.1D-01, 6.6D-08, -2.2D-08, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.307203 1 Th fyyz 103 -1.631772 1 Th fyyz
95 -1.246049 1 Th fzzz 94 1.077921 1 Th fyzz
104 -1.040171 1 Th fyzz 92 -0.853596 1 Th fyyy
28 0.807053 1 Th py 29 0.786543 1 Th pz
73 -0.766134 1 Th fyyz 83 -0.760836 1 Th fyyz
Vector 61 Occ=0.000000D+00 E= 6.050378D-01
MO Center= -3.1D-01, 7.7D-07, 2.2D-07, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.330835 1 Th fyzz 104 -1.606046 1 Th fyzz
92 -1.221663 1 Th fyyy 103 1.156976 1 Th fyyz
29 -1.099804 1 Th pz 95 0.985724 1 Th fzzz
93 -0.939926 1 Th fyyz 74 -0.764708 1 Th fyzz
84 -0.740946 1 Th fyzz 28 0.726335 1 Th py
Vector 62 Occ=0.000000D+00 E= 6.076844D-01
MO Center= -6.1D-01, 2.2D-06, 1.1D-05, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 15.745130 1 Th px 7 -10.186303 1 Th s
89 -7.571151 1 Th fxyy 91 -7.606852 1 Th fxzz
86 -6.759325 1 Th fxxx 96 -6.376764 1 Th fxxx
99 -6.092826 1 Th fxyy 101 -6.074947 1 Th fxzz
6 -5.966456 1 Th s 24 5.985192 1 Th px
Vector 63 Occ=0.000000D+00 E= 6.106625D-01
MO Center= -3.0D-01, -2.1D-07, -2.5D-06, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 4.861204 1 Th fxyz 100 -2.366105 1 Th fxyz
70 -1.366144 1 Th fxyz 80 -0.989856 1 Th fxyz
89 0.597632 1 Th fxyy 91 -0.429338 1 Th fxzz
101 0.320665 1 Th fxzz 27 -0.178724 1 Th px
99 -0.179211 1 Th fxyy 81 0.151745 1 Th fxzz
Vector 64 Occ=0.000000D+00 E= 6.128646D-01
MO Center= -2.9D-01, -5.0D-07, -3.9D-06, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.441548 1 Th fxyy 91 -2.420760 1 Th fxzz
99 -1.209957 1 Th fxyy 101 1.153033 1 Th fxzz
90 -1.027519 1 Th fxyz 7 0.954713 1 Th s
6 0.811574 1 Th s 69 -0.690599 1 Th fxyy
71 0.674218 1 Th fxzz 79 -0.521739 1 Th fxyy
Vector 65 Occ=0.000000D+00 E= 6.270353D-01
MO Center= -4.8D-01, 3.8D-06, 2.0D-06, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 3.749279 1 Th fxxy 97 -1.333261 1 Th fxxy
28 -1.113312 1 Th py 67 -0.850791 1 Th fxxy
102 0.846490 1 Th fyyy 104 0.811870 1 Th fyzz
25 -0.596388 1 Th py 82 0.526597 1 Th fyyy
84 0.511033 1 Th fyzz 88 -0.402421 1 Th fxxz
Vector 66 Occ=0.000000D+00 E= 6.274798D-01
MO Center= -4.5D-01, 8.9D-06, 8.4D-05, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 3.751693 1 Th fxxz 98 -1.342087 1 Th fxxz
29 -1.104747 1 Th pz 68 -0.854429 1 Th fxxz
105 0.845238 1 Th fzzz 103 0.803831 1 Th fyyz
26 -0.596427 1 Th pz 85 0.525209 1 Th fzzz
83 0.506941 1 Th fyyz 87 0.387876 1 Th fxxy
Vector 67 Occ=0.000000D+00 E= 6.300669D-01
MO Center= -2.3D-01, -1.3D-05, -8.8D-05, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 4.542328 1 Th px 86 -3.754831 1 Th fxxx
101 -2.899525 1 Th fxzz 99 -2.862008 1 Th fxyy
24 2.660560 1 Th px 7 2.519589 1 Th s
81 -2.069266 1 Th fxzz 79 -2.052036 1 Th fxyy
21 1.746566 1 Th px 6 1.391584 1 Th s
Vector 68 Occ=0.000000D+00 E= 6.766432D-01
MO Center= -3.3D-01, -1.1D-06, -1.0D-06, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 3.131464 1 Th dyz 52 -2.665797 1 Th dyz
64 -1.273023 1 Th dyz 40 -0.755922 1 Th dyz
59 -0.324717 1 Th dzz 57 0.314187 1 Th dyy
51 -0.273012 1 Th dyy 53 0.270486 1 Th dzz
34 -0.151492 1 Th dyz 46 0.132757 1 Th dyz
Vector 69 Occ=0.000000D+00 E= 6.801560D-01
MO Center= -3.3D-01, -1.4D-06, -1.9D-06, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.591714 1 Th dyy 59 -1.534330 1 Th dzz
51 -1.334975 1 Th dyy 53 1.335343 1 Th dzz
65 0.654842 1 Th dzz 58 -0.637344 1 Th dyz
63 -0.613993 1 Th dyy 52 0.544824 1 Th dyz
39 -0.380966 1 Th dyy 41 0.377401 1 Th dzz
Vector 70 Occ=0.000000D+00 E= 6.997802D-01
MO Center= -1.3D-01, 7.0D-06, 4.1D-05, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -2.397876 1 Th dxx 7 2.303372 1 Th s
115 -1.631595 2 O s 48 1.394390 1 Th dxx
24 1.234232 1 Th px 65 -1.086057 1 Th dzz
63 -1.080088 1 Th dyy 53 -0.908167 1 Th dzz
51 -0.894855 1 Th dyy 89 -0.883634 1 Th fxyy
Vector 71 Occ=0.000000D+00 E= 7.027901D-01
MO Center= -1.6D-01, -4.1D-06, 6.7D-07, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.188074 1 Th dxy 49 -2.719621 1 Th dxy
61 -1.387794 1 Th dxy 37 -0.773295 1 Th dxy
97 -0.424265 1 Th fxxy 56 -0.336902 1 Th dxz
50 0.287269 1 Th dxz 87 0.264557 1 Th fxxy
28 0.185598 1 Th py 31 -0.158299 1 Th dxy
Vector 72 Occ=0.000000D+00 E= 7.031887D-01
MO Center= -1.9D-01, -3.8D-06, -3.5D-05, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 3.191279 1 Th dxz 50 -2.724792 1 Th dxz
62 -1.386242 1 Th dxz 38 -0.774894 1 Th dxz
98 -0.362784 1 Th fxxz 55 0.337089 1 Th dxy
49 -0.287943 1 Th dxy 88 0.249050 1 Th fxxz
32 -0.158623 1 Th dxz 61 -0.146555 1 Th dxy
Vector 73 Occ=0.000000D+00 E= 8.166780D-01
MO Center= 4.0D+00, 5.5D-08, 2.6D-07, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 5.203446 2 O s 119 -3.140030 2 O s
7 2.404138 1 Th s 27 -2.169438 1 Th px
96 1.996099 1 Th fxxx 111 -1.863534 2 O s
116 0.899080 2 O px 63 -0.893182 1 Th dyy
65 -0.893285 1 Th dzz 132 -0.869549 2 O dyy
Vector 74 Occ=0.000000D+00 E= 8.829303D-01
MO Center= 3.5D+00, -6.5D-08, 3.7D-09, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.653023 2 O py 28 -1.201854 1 Th py
121 -1.032007 2 O py 97 0.901340 1 Th fxxy
113 -0.732378 2 O py 102 0.516811 1 Th fyyy
104 0.517625 1 Th fyzz 118 -0.489218 2 O pz
61 0.443664 1 Th dxy 55 -0.361386 1 Th dxy
Vector 75 Occ=0.000000D+00 E= 8.829549D-01
MO Center= 3.5D+00, 1.1D-07, 3.8D-07, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.653112 2 O pz 29 -1.198159 1 Th pz
122 -1.031917 2 O pz 98 0.899042 1 Th fxxz
114 -0.732412 2 O pz 103 0.516130 1 Th fyyz
105 0.515692 1 Th fzzz 117 0.489216 2 O py
62 0.443093 1 Th dxz 56 -0.359936 1 Th dxz
Vector 76 Occ=0.000000D+00 E= 9.788057D-01
MO Center= 2.5D+00, -2.7D-07, -1.1D-06, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.765366 1 Th s 27 5.579188 1 Th px
115 -4.358978 2 O s 7 3.626259 1 Th s
96 -3.511096 1 Th fxxx 24 3.479971 1 Th px
89 -3.242956 1 Th fxyy 91 -3.247840 1 Th fxzz
119 3.251065 2 O s 57 -3.034567 1 Th dyy
Vector 77 Occ=0.000000D+00 E= 1.170878D+00
MO Center= -2.8D-01, 4.7D-06, 4.3D-06, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 38.910510 1 Th s 5 -29.659638 1 Th s
7 28.685968 1 Th s 54 -16.169418 1 Th dxx
57 -16.131838 1 Th dyy 59 -16.132831 1 Th dzz
60 -9.541416 1 Th dxx 63 -9.492297 1 Th dyy
65 -9.492012 1 Th dzz 4 2.645120 1 Th s
Vector 78 Occ=0.000000D+00 E= 1.265543D+00
MO Center= 3.5D+00, -3.8D-09, -7.8D-09, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.718228 2 O dyz 100 -0.194984 1 Th fxyz
90 0.104793 1 Th fxyz 70 -0.061354 1 Th fxyz
58 0.045885 1 Th dyz 64 -0.044707 1 Th dyz
80 0.040795 1 Th fxyz 127 0.030066 2 O dyz
Vector 79 Occ=0.000000D+00 E= 1.266021D+00
MO Center= 3.5D+00, -2.9D-09, -8.7D-09, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.859018 2 O dyy 134 -0.859173 2 O dzz
99 -0.097450 1 Th fxyy 101 0.097678 1 Th fxzz
89 0.052748 1 Th fxyy 91 -0.052704 1 Th fxzz
57 0.031542 1 Th dyy 69 -0.030430 1 Th fxyy
71 0.030572 1 Th fxzz 65 0.027494 1 Th dzz
Vector 80 Occ=0.000000D+00 E= 1.279086D+00
MO Center= 3.2D+00, -2.8D-07, 1.6D-07, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 5.832197 1 Th py 28 4.035107 1 Th py
92 -3.465230 1 Th fyyy 94 -3.468675 1 Th fyzz
87 -3.289036 1 Th fxxy 26 -2.630518 1 Th pz
77 -2.581636 1 Th fxxy 82 -2.564353 1 Th fyyy
84 -2.561746 1 Th fyzz 19 -2.286513 1 Th py
Vector 81 Occ=0.000000D+00 E= 1.279104D+00
MO Center= 3.2D+00, -1.2D-07, -2.9D-07, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 5.775873 1 Th pz 29 3.991835 1 Th pz
93 -3.433481 1 Th fyyz 95 -3.430949 1 Th fzzz
88 -3.254210 1 Th fxxz 25 2.630443 1 Th py
78 -2.556557 1 Th fxxz 83 -2.536815 1 Th fyyz
85 -2.539102 1 Th fzzz 20 -2.263928 1 Th pz
Vector 82 Occ=0.000000D+00 E= 1.301373D+00
MO Center= 1.9D+00, 1.1D-07, 8.2D-08, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 15.360672 1 Th px 27 12.599596 1 Th px
89 -9.591894 1 Th fxyy 91 -9.592793 1 Th fxzz
86 -9.468760 1 Th fxxx 79 -7.431518 1 Th fxyy
81 -7.432556 1 Th fxzz 76 -7.298150 1 Th fxxx
18 -6.480487 1 Th px 21 6.166424 1 Th px
Vector 83 Occ=0.000000D+00 E= 1.320808D+00
MO Center= 1.4D-02, -2.7D-06, 8.5D-07, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 20.763179 1 Th py 28 15.501154 1 Th py
87 -12.583348 1 Th fxxy 92 -12.591530 1 Th fyyy
94 -12.602345 1 Th fyzz 77 -9.199874 1 Th fxxy
82 -9.163781 1 Th fyyy 84 -9.155330 1 Th fyzz
19 -8.126141 1 Th py 22 6.857592 1 Th py
Vector 84 Occ=0.000000D+00 E= 1.321250D+00
MO Center= 7.1D-03, -6.6D-07, -4.1D-06, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 20.778832 1 Th pz 29 15.509622 1 Th pz
88 -12.590352 1 Th fxxz 93 -12.609474 1 Th fyyz
95 -12.601275 1 Th fzzz 78 -9.204706 1 Th fxxz
83 -9.159466 1 Th fyyz 85 -9.167991 1 Th fzzz
20 -8.128579 1 Th pz 23 6.856368 1 Th pz
Vector 85 Occ=0.000000D+00 E= 1.369238D+00
MO Center= 1.1D+00, 3.0D-07, 6.7D-07, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 16.417509 1 Th px 27 11.635207 1 Th px
86 -9.823710 1 Th fxxx 89 -9.854088 1 Th fxyy
91 -9.853847 1 Th fxzz 76 -6.934985 1 Th fxxx
79 -6.745899 1 Th fxyy 81 -6.745951 1 Th fxzz
18 -6.096441 1 Th px 96 -4.801936 1 Th fxxx
Vector 86 Occ=0.000000D+00 E= 1.844389D+00
MO Center= -3.1D-01, -4.1D-07, -4.4D-07, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.276845 1 Th fyzz 74 -1.974656 1 Th fyzz
94 -1.952933 1 Th fyzz 83 -1.580644 1 Th fyyz
82 -0.998525 1 Th fyyy 73 0.932975 1 Th fyyz
93 0.895874 1 Th fyyz 92 0.683248 1 Th fyyy
72 0.640712 1 Th fyyy 104 0.635768 1 Th fyzz
Vector 87 Occ=0.000000D+00 E= 1.844419D+00
MO Center= -3.1D-01, -4.3D-07, -4.4D-07, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.255789 1 Th fyyz 73 -1.970293 1 Th fyyz
93 -1.956798 1 Th fyyz 84 1.562497 1 Th fyzz
85 -1.021441 1 Th fzzz 74 -0.929566 1 Th fyzz
94 -0.902948 1 Th fyzz 95 0.680498 1 Th fzzz
75 0.646188 1 Th fzzz 103 0.631839 1 Th fyyz
Vector 88 Occ=0.000000D+00 E= 1.861241D+00
MO Center= -3.1D-01, -2.4D-07, -5.5D-08, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.651555 1 Th fxyz 90 -3.469251 1 Th fxyz
70 -3.438379 1 Th fxyz 100 1.082268 1 Th fxyz
81 -0.648015 1 Th fxzz 79 0.625868 1 Th fxyy
91 0.394939 1 Th fxzz 71 0.392473 1 Th fxzz
89 -0.387138 1 Th fxyy 69 -0.382527 1 Th fxyy
Vector 89 Occ=0.000000D+00 E= 1.865715D+00
MO Center= -3.1D-01, -2.3D-07, -3.8D-08, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 2.863064 1 Th fxyy 81 -2.787629 1 Th fxzz
89 -1.750045 1 Th fxyy 69 -1.738342 1 Th fxyy
91 1.713794 1 Th fxzz 71 1.699625 1 Th fxzz
80 -1.273336 1 Th fxyz 90 0.780460 1 Th fxyz
70 0.774746 1 Th fxyz 99 0.545068 1 Th fxyy
Vector 90 Occ=0.000000D+00 E= 1.879183D+00
MO Center= -3.2D-01, -3.4D-07, -7.2D-08, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 3.171000 1 Th fxxy 87 -2.381995 1 Th fxxy
67 -2.101247 1 Th fxxy 82 -1.198803 1 Th fyyy
78 -1.140834 1 Th fxxz 84 -1.021599 1 Th fyzz
88 0.864361 1 Th fxxz 68 0.759345 1 Th fxxz
97 0.745548 1 Th fxxy 72 0.536550 1 Th fyyy
Vector 91 Occ=0.000000D+00 E= 1.879585D+00
MO Center= -3.2D-01, -1.2D-07, -3.8D-07, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.165983 1 Th fxxz 88 -2.386317 1 Th fxxz
68 -2.102256 1 Th fxxz 85 -1.193747 1 Th fzzz
77 1.149378 1 Th fxxy 83 -1.058488 1 Th fyyz
87 -0.858939 1 Th fxxy 67 -0.759838 1 Th fxxy
98 0.744006 1 Th fxxz 75 0.530472 1 Th fzzz
Vector 92 Occ=0.000000D+00 E= 1.902712D+00
MO Center= -2.8D-01, -1.8D-07, -3.9D-07, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.362878 1 Th fxzz 79 2.284969 1 Th fxyy
91 -1.534734 1 Th fxzz 6 1.489105 1 Th s
89 -1.486677 1 Th fxyy 76 -1.419870 1 Th fxxx
71 -1.367244 1 Th fxzz 69 -1.319176 1 Th fxyy
66 0.905176 1 Th fxxx 86 0.866071 1 Th fxxx
Vector 93 Occ=0.000000D+00 E= 2.698255D+00
MO Center= 2.4D+00, 1.5D-05, 3.0D-05, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 5.821292 2 O s 5 4.616937 1 Th s
4 -2.080225 1 Th s 24 -2.014434 1 Th px
129 -1.966010 2 O dxx 119 -1.937166 2 O s
21 -1.901730 1 Th px 132 -1.890807 2 O dyy
134 -1.890786 2 O dzz 48 -1.880306 1 Th dxx
Vector 94 Occ=0.000000D+00 E= 2.698976D+00
MO Center= -3.2D-01, 5.4D-06, -8.4D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 25.447542 1 Th py 25 25.501964 1 Th py
77 -19.812599 1 Th fxxy 82 -19.750484 1 Th fyyy
84 -19.739804 1 Th fyzz 19 -15.588229 1 Th py
23 -15.537089 1 Th pz 26 -15.566579 1 Th pz
78 12.095663 1 Th fxxz 83 12.054220 1 Th fyyz
Vector 95 Occ=0.000000D+00 E= 2.699402D+00
MO Center= -3.2D-01, -1.5D-05, -2.5D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 25.423897 1 Th pz 26 25.464105 1 Th pz
78 -19.788593 1 Th fxxz 83 -19.718397 1 Th fyyz
85 -19.726172 1 Th fzzz 20 -15.572317 1 Th pz
22 15.547974 1 Th py 25 15.576322 1 Th py
77 -12.102709 1 Th fxxy 82 -12.064143 1 Th fyyy
Vector 96 Occ=0.000000D+00 E= 2.736815D+00
MO Center= -2.9D-01, 2.1D-06, 1.7D-06, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 29.512862 1 Th px 24 29.557928 1 Th px
76 -22.927891 1 Th fxxx 79 -22.875844 1 Th fxyy
81 -22.876533 1 Th fxzz 18 -18.100863 1 Th px
86 -13.829364 1 Th fxxx 89 -13.865279 1 Th fxyy
91 -13.864703 1 Th fxzz 27 12.436747 1 Th px
Vector 97 Occ=0.000000D+00 E= 2.739678D+00
MO Center= -3.1D-01, -2.0D-06, -1.5D-06, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 4.157084 1 Th dyz 52 -3.584617 1 Th dyz
40 3.331330 1 Th dyz 58 1.751731 1 Th dyz
34 1.218679 1 Th dyz 64 -0.533518 1 Th dyz
45 0.474302 1 Th dyy 47 -0.473433 1 Th dzz
53 0.414451 1 Th dzz 51 -0.402802 1 Th dyy
Vector 98 Occ=0.000000D+00 E= 2.745425D+00
MO Center= -3.1D-01, -1.8D-06, -2.0D-06, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 4.727592 1 Th px 24 4.746171 1 Th px
76 -3.674872 1 Th fxxx 79 -3.676551 1 Th fxyy
81 -3.676276 1 Th fxzz 18 -2.896872 1 Th px
86 -2.222044 1 Th fxxx 89 -2.225251 1 Th fxyy
91 -2.226404 1 Th fxzz 45 -2.052942 1 Th dyy
Vector 99 Occ=0.000000D+00 E= 2.767889D+00
MO Center= -3.1D-01, -2.3D-06, 2.5D-07, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.236005 1 Th dxy 49 -3.663779 1 Th dxy
37 3.400885 1 Th dxy 55 1.814524 1 Th dxy
31 1.251338 1 Th dxy 61 -0.601680 1 Th dxy
44 -0.532607 1 Th dxz 25 0.486264 1 Th py
50 0.460601 1 Th dxz 38 -0.427602 1 Th dxz
Vector 100 Occ=0.000000D+00 E= 2.769188D+00
MO Center= -3.0D-01, -3.2D-07, -1.9D-06, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.230556 1 Th dxz 50 -3.658706 1 Th dxz
38 3.397029 1 Th dxz 56 1.812305 1 Th dxz
26 1.603715 1 Th pz 23 1.512547 1 Th pz
32 1.250126 1 Th dxz 78 -1.239811 1 Th fxxz
85 -1.203116 1 Th fzzz 83 -1.196343 1 Th fyyz
Vector 101 Occ=0.000000D+00 E= 2.840214D+00
MO Center= 7.6D-01, -2.0D-07, -7.5D-07, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 6.948926 1 Th s 115 4.031814 2 O s
4 -3.162366 1 Th s 6 -2.775783 1 Th s
42 -2.364880 1 Th dxx 27 -2.215097 1 Th px
24 -2.176209 1 Th px 51 -2.116516 1 Th dyy
53 -2.121374 1 Th dzz 36 -1.819642 1 Th dxx
Vector 102 Occ=0.000000D+00 E= 2.982588D+00
MO Center= -3.0D-01, -1.8D-06, -1.7D-06, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 104.810850 1 Th s 4 -51.101168 1 Th s
48 -20.710400 1 Th dxx 51 -20.594225 1 Th dyy
53 -20.591810 1 Th dzz 6 -16.741608 1 Th s
7 -11.141966 1 Th s 54 6.981000 1 Th dxx
57 6.907817 1 Th dyy 59 6.906795 1 Th dzz
Vector 103 Occ=0.000000D+00 E= 4.565131D+00
MO Center= 3.5D+00, -6.6D-10, -3.4D-11, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.502152 2 O py 109 -1.226373 2 O py
117 -0.892097 2 O py 28 0.418374 1 Th py
22 -0.387575 1 Th py 121 0.387869 2 O py
114 -0.381291 2 O pz 110 0.311289 2 O pz
97 -0.306255 1 Th fxxy 118 0.226442 2 O pz
Vector 104 Occ=0.000000D+00 E= 4.565137D+00
MO Center= 3.5D+00, 5.0D-11, 1.8D-10, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.502159 2 O pz 110 -1.226371 2 O pz
118 -0.892112 2 O pz 29 0.418469 1 Th pz
23 -0.386850 1 Th pz 122 0.387874 2 O pz
113 0.381291 2 O py 109 -0.311289 2 O py
98 -0.306290 1 Th fxxz 117 -0.226443 2 O py
Vector 105 Occ=0.000000D+00 E= 4.605842D+00
MO Center= 3.5D+00, -4.9D-10, -2.5D-09, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.929218 1 Th px 112 -1.572989 2 O px
6 1.278449 1 Th s 108 1.264524 2 O px
4 -1.005427 1 Th s 5 1.004157 1 Th s
116 0.995315 2 O px 18 -0.981128 1 Th px
115 -0.752990 2 O s 76 -0.680914 1 Th fxxx
Vector 106 Occ=0.000000D+00 E= 5.363124D+00
MO Center= -3.1D-01, -4.2D-08, 2.1D-08, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 82.172552 1 Th py 19 -46.571678 1 Th py
77 -40.497088 1 Th fxxy 82 -40.500904 1 Th fyyy
84 -40.502004 1 Th fyzz 23 -31.576017 1 Th pz
25 20.991237 1 Th py 20 17.896450 1 Th pz
78 15.561232 1 Th fxxz 83 15.562958 1 Th fyyz
Vector 107 Occ=0.000000D+00 E= 5.364003D+00
MO Center= -3.1D-01, 1.8D-08, 3.0D-08, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 82.176032 1 Th pz 20 -46.574295 1 Th pz
78 -40.497433 1 Th fxxz 83 -40.502563 1 Th fyyz
85 -40.501303 1 Th fzzz 22 31.572142 1 Th py
26 20.989258 1 Th pz 19 -17.893313 1 Th py
77 -15.559540 1 Th fxxy 82 -15.561115 1 Th fyyy
Vector 108 Occ=0.000000D+00 E= 5.407115D+00
MO Center= -3.0D-01, -2.4D-08, -9.9D-08, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 88.003670 1 Th px 18 -49.896409 1 Th px
76 -43.458364 1 Th fxxx 79 -43.465597 1 Th fxyy
81 -43.465223 1 Th fxzz 24 22.715435 1 Th px
86 -10.138981 1 Th fxxx 89 -10.143515 1 Th fxyy
91 -10.143619 1 Th fxzz 27 8.439164 1 Th px
Vector 109 Occ=0.000000D+00 E= 6.330300D+00
MO Center= 3.5D+00, -6.8D-11, -4.3D-10, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.948265 2 O dyz 133 -0.919576 2 O dyz
100 0.057266 1 Th fxyz 90 -0.039763 1 Th fxyz
Vector 110 Occ=0.000000D+00 E= 6.330433D+00
MO Center= 3.5D+00, -5.9D-11, -4.6D-10, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.974039 2 O dyy 128 -0.974225 2 O dzz
132 -0.459792 2 O dyy 134 0.459857 2 O dzz
99 0.028632 1 Th fxyy 101 -0.028632 1 Th fxzz
Vector 111 Occ=0.000000D+00 E= 6.338986D+00
MO Center= 3.5D+00, 2.8D-11, 4.5D-10, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.942821 2 O dxz 131 -0.924617 2 O dxz
23 -0.496105 1 Th pz 26 -0.332906 1 Th pz
20 0.320245 1 Th pz 83 0.319418 1 Th fyyz
85 0.319412 1 Th fzzz 78 0.300787 1 Th fxxz
29 -0.252644 1 Th pz 88 0.239463 1 Th fxxz
Vector 112 Occ=0.000000D+00 E= 6.338998D+00
MO Center= 3.5D+00, -2.4D-12, 9.4D-11, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.942821 2 O dxy 130 -0.924616 2 O dxy
22 -0.495294 1 Th py 25 -0.332617 1 Th py
19 0.319768 1 Th py 82 0.318990 1 Th fyyy
84 0.318984 1 Th fyzz 77 0.300362 1 Th fxxy
28 -0.252529 1 Th py 87 0.239327 1 Th fxxy
Vector 113 Occ=0.000000D+00 E= 6.368588D+00
MO Center= 3.5D+00, -2.2D-10, -1.2D-09, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 4.518315 1 Th px 18 -2.638982 1 Th px
79 -2.444435 1 Th fxyy 81 -2.444529 1 Th fxzz
76 -2.377373 1 Th fxxx 24 1.691325 1 Th px
7 -1.411187 1 Th s 6 -1.179589 1 Th s
123 -1.130890 2 O dxx 5 0.707009 1 Th s
Vector 114 Occ=0.000000D+00 E= 7.288843D+00
MO Center= -3.1D-01, -7.1D-08, -6.4D-08, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 107.088131 1 Th s 4 -29.071140 1 Th s
48 -21.931798 1 Th dxx 51 -21.937616 1 Th dyy
53 -21.937767 1 Th dzz 3 -18.560486 1 Th s
30 -14.812339 1 Th dxx 33 -14.772500 1 Th dyy
35 -14.774811 1 Th dzz 36 -14.504304 1 Th dxx
Vector 115 Occ=0.000000D+00 E= 1.183809D+01
MO Center= -3.1D-01, -6.9D-08, 1.4D-08, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 94.866843 1 Th py 19 -60.467467 1 Th py
77 -41.069058 1 Th fxxy 82 -41.068910 1 Th fyyy
84 -41.069155 1 Th fyzz 16 16.130042 1 Th py
23 -16.097058 1 Th pz 13 12.744022 1 Th py
25 12.022765 1 Th py 20 10.259991 1 Th pz
Vector 116 Occ=0.000000D+00 E= 1.183957D+01
MO Center= -3.1D-01, -9.1D-09, -6.0D-08, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 94.860275 1 Th pz 20 -60.462542 1 Th pz
78 -41.066096 1 Th fxxz 83 -41.066077 1 Th fyyz
85 -41.066118 1 Th fzzz 17 16.129931 1 Th pz
22 16.098155 1 Th py 14 12.744882 1 Th pz
26 12.021864 1 Th pz 19 -10.260889 1 Th py
Vector 117 Occ=0.000000D+00 E= 1.187698D+01
MO Center= -3.2D-01, -7.1D-09, -4.1D-08, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 96.579599 1 Th px 18 -61.577024 1 Th px
76 -41.875791 1 Th fxxx 79 -41.874973 1 Th fxyy
81 -41.875082 1 Th fxzz 15 16.384094 1 Th px
12 12.927267 1 Th px 24 12.411023 1 Th px
9 7.871723 1 Th px 86 -5.796743 1 Th fxxx
Vector 118 Occ=0.000000D+00 E= 1.692095D+01
MO Center= 3.5D+00, -8.8D-11, -2.3D-10, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.014653 2 O s 115 4.667276 2 O s
123 -3.265953 2 O dxx 126 -3.274001 2 O dyy
128 -3.274001 2 O dzz 129 -2.414540 2 O dxx
132 -2.397810 2 O dyy 134 -2.397809 2 O dzz
107 -1.965668 2 O s 119 -1.330998 2 O s
Vector 119 Occ=0.000000D+00 E= 2.173944D+01
MO Center= -3.1D-01, -9.6D-09, -9.1D-09, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 45.863207 1 Th s 30 -40.401262 1 Th dxx
33 -40.496447 1 Th dyy 35 -40.489466 1 Th dzz
5 37.313734 1 Th s 3 -34.683281 1 Th s
1 33.066637 1 Th s 36 -32.692728 1 Th dxx
39 -32.787463 1 Th dyy 41 -32.780449 1 Th dzz
Vector 120 Occ=0.000000D+00 E= 3.212287D+01
MO Center= -3.1D-01, 7.1D-09, 7.4D-09, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 109.494154 1 Th dyz 40 109.040280 1 Th dyz
33 12.585208 1 Th dyy 35 -12.588535 1 Th dzz
39 12.533078 1 Th dyy 41 -12.536316 1 Th dzz
46 -0.876130 1 Th dyz 52 0.563988 1 Th dyz
58 -0.258471 1 Th dyz 45 -0.100805 1 Th dyy
Vector 121 Occ=0.000000D+00 E= 3.212453D+01
MO Center= -3.1D-01, 6.6D-09, 3.2D-09, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 55.256854 1 Th dyy 39 55.028368 1 Th dyy
35 -54.223253 1 Th dzz 41 -53.997829 1 Th dzz
34 -25.170434 1 Th dyz 40 -25.066076 1 Th dyz
30 -1.041735 1 Th dxx 36 -1.036770 1 Th dxx
45 -0.443456 1 Th dyy 47 0.432668 1 Th dzz
Vector 122 Occ=0.000000D+00 E= 3.213843D+01
MO Center= -3.1D-01, 6.6D-09, 1.6D-09, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 112.117788 1 Th dxy 37 111.652453 1 Th dxy
32 -7.262297 1 Th dxz 38 -7.232156 1 Th dxz
43 -0.899182 1 Th dxy 49 0.581019 1 Th dxy
55 -0.270477 1 Th dxy 61 0.092631 1 Th dxy
44 0.058242 1 Th dxz 13 0.053490 1 Th py
Vector 123 Occ=0.000000D+00 E= 3.213949D+01
MO Center= -3.1D-01, 1.1D-09, 1.6D-08, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 112.117911 1 Th dxz 38 111.652554 1 Th dxz
31 7.262316 1 Th dxy 37 7.232172 1 Th dxy
44 -0.899191 1 Th dxz 50 0.581018 1 Th dxz
56 -0.270480 1 Th dxz 62 0.092638 1 Th dxz
43 -0.058246 1 Th dxy 49 0.037636 1 Th dxy
Vector 124 Occ=0.000000D+00 E= 3.215286D+01
MO Center= -3.1D-01, 1.3D-09, -5.7D-09, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 64.895286 1 Th dxx 36 64.615319 1 Th dxx
35 -33.274754 1 Th dzz 41 -33.145347 1 Th dzz
33 -31.522262 1 Th dyy 39 -31.400125 1 Th dyy
42 -0.505088 1 Th dxx 34 -0.407918 1 Th dyz
40 -0.406223 1 Th dyz 48 0.365881 1 Th dxx
Vector 125 Occ=0.000000D+00 E= 3.309352D+01
MO Center= -3.1D-01, -2.5D-08, -1.3D-08, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 45.828361 1 Th py 13 32.812486 1 Th py
67 -30.943664 1 Th fxxy 72 -30.943980 1 Th fyyy
74 -30.943958 1 Th fyzz 10 23.904413 1 Th py
16 23.577411 1 Th py 77 -23.386134 1 Th fxxy
82 -23.384341 1 Th fyyy 84 -23.384373 1 Th fyzz
Vector 126 Occ=0.000000D+00 E= 3.309438D+01
MO Center= -3.1D-01, -1.1D-08, -9.1D-10, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 45.826146 1 Th pz 14 32.814891 1 Th pz
68 -30.946152 1 Th fxxz 73 -30.946452 1 Th fyyz
75 -30.946457 1 Th fzzz 11 23.906556 1 Th pz
17 23.578093 1 Th pz 78 -23.385486 1 Th fxxz
83 -23.383718 1 Th fyyz 85 -23.383714 1 Th fzzz
Vector 127 Occ=0.000000D+00 E= 3.314110D+01
MO Center= -3.2D-01, -1.6D-08, -3.8D-08, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 46.711795 1 Th px 12 32.991522 1 Th px
66 -31.079138 1 Th fxxx 69 -31.079690 1 Th fxyy
71 -31.079686 1 Th fxzz 9 24.000893 1 Th px
15 23.801659 1 Th px 76 -23.835037 1 Th fxxx
79 -23.832578 1 Th fxyy 81 -23.832585 1 Th fxzz
Vector 128 Occ=0.000000D+00 E= 5.160756D+01
MO Center= -3.1D-01, 6.1D-09, -1.4D-09, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 151.574413 1 Th py 67 -97.192120 1 Th fxxy
72 -97.192678 1 Th fyyy 74 -97.192675 1 Th fyzz
13 94.146099 1 Th py 10 84.469920 1 Th py
22 -46.148965 1 Th py 16 29.968938 1 Th py
20 -19.493002 1 Th pz 25 15.381149 1 Th py
Vector 129 Occ=0.000000D+00 E= 5.160883D+01
MO Center= -3.1D-01, 4.2D-09, 3.5D-08, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 151.574551 1 Th pz 68 -97.191339 1 Th fxxz
73 -97.191896 1 Th fyyz 75 -97.191895 1 Th fzzz
14 94.145150 1 Th pz 11 84.469244 1 Th pz
23 -46.150635 1 Th pz 17 29.968210 1 Th pz
19 19.493176 1 Th py 26 15.380860 1 Th pz
Vector 130 Occ=0.000000D+00 E= 5.170083D+01
MO Center= -3.2D-01, -6.3D-09, -3.0D-08, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 152.724937 1 Th px 66 -98.100353 1 Th fxxx
69 -98.100980 1 Th fxyy 71 -98.100979 1 Th fxzz
12 95.045017 1 Th px 9 85.258677 1 Th px
21 -46.188322 1 Th px 15 30.308785 1 Th px
24 15.703522 1 Th px 76 7.024778 1 Th fxxx
Vector 131 Occ=0.000000D+00 E= 6.441176D+01
MO Center= 3.5D+00, -2.3D-11, -6.0D-11, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.348699 2 O s 115 4.352226 2 O s
107 -4.187070 2 O s 106 2.677663 2 O s
123 -2.186850 2 O dxx 126 -2.192961 2 O dyy
128 -2.192961 2 O dzz 129 -2.044826 2 O dxx
132 -2.028851 2 O dyy 134 -2.028850 2 O dzz
Vector 132 Occ=0.000000D+00 E= 6.799135D+01
MO Center= -3.1D-01, -7.2D-09, -7.2D-09, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 79.323069 1 Th s 1 48.333749 1 Th s
36 46.777772 1 Th dxx 39 46.768604 1 Th dyy
41 46.768644 1 Th dzz 2 39.014693 1 Th s
30 33.224643 1 Th dxx 33 33.215931 1 Th dyy
35 33.215968 1 Th dzz 3 -23.469255 1 Th s
Vector 133 Occ=0.000000D+00 E= 1.421135D+02
MO Center= -3.1D-01, -7.2D-10, -7.3D-10, r^2= 7.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 78.046118 1 Th dxx 39 78.050799 1 Th dyy
41 78.050823 1 Th dzz 30 68.384464 1 Th dxx
33 68.389341 1 Th dyy 35 68.389364 1 Th dzz
4 54.003136 1 Th s 2 32.075946 1 Th s
1 26.437989 1 Th s 42 -12.317803 1 Th dxx
Final MO vectors
----------------
global array: alpha evecs[1:134,1:134], handle: -995
1 2 3 4 5 6
----------- ----------- ----------- ----------- ----------- -----------
1 -0.00048 1.02064 -0.00001 -0.00000 -0.00000 0.00103
2 -0.00011 -0.03609 -0.00001 0.00000 0.00000 0.00337
3 0.00076 -0.03069 0.00002 -0.00000 -0.00000 -0.00231
4 0.00274 0.06555 -0.00002 0.00000 0.00000 0.01245
5 -0.00502 -0.10309 0.00001 0.00000 0.00000 -0.00972
6 -0.00538 0.00478 -0.00013 -0.00000 -0.00000 -0.00020
7 0.00225 0.00285 0.00010 -0.00000 -0.00000 0.00037
8 -0.00001 -0.00008 -0.00000 0.00000 0.00000 -0.00001
9 -0.00017 -0.00001 0.44070 0.00000 0.00001 -0.00001
10 -0.00000 0.00000 -0.00001 0.43953 0.04332 0.00000
11 -0.00000 0.00000 -0.00001 -0.04332 0.43943 0.00000
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15 -0.00014 -0.00001 0.48611 0.00001 0.00001 -0.00001
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134 -0.01386 -0.00001 -0.00001 -0.00000 -0.00000 -0.00005
7 8 9 10 11 12
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19 -0.00004 151.57441 19.49318 -0.00088 -0.00000 -0.00000
20 -0.00020 -19.49300 151.57455 -0.00444 0.00000 -0.00000
21 46.71179 -0.00009 -0.00136 -46.18832 -0.07937 -0.02062
22 -0.00023 -46.14896 -5.93511 0.00027 0.00000 0.00000
23 -0.00114 5.93499 -46.15064 0.00135 0.00000 0.00000
24 11.89686 0.00003 0.00046 15.70352 -0.19936 -0.02081
25 -0.00006 15.38115 1.97803 -0.00009 0.00000 -0.00000
26 -0.00029 -1.97809 15.38086 -0.00045 0.00000 -0.00000
27 4.35429 0.00001 0.00013 4.29520 -0.64859 -0.00076
28 -0.00002 4.08558 0.52540 -0.00002 0.00000 -0.00000
29 -0.00010 -0.52542 4.08546 -0.00012 0.00000 -0.00000
30 -0.23665 0.00000 0.00000 -0.00483 0.86368 33.22464
31 0.00002 -0.00796 -0.00146 -0.00000 -0.00000 -0.00000
32 0.00003 0.00106 -0.01171 -0.00000 -0.00000 -0.00000
33 0.11173 0.00000 0.00000 0.02157 0.50373 33.21593
34 0.01134 -0.00000 -0.00000 -0.00043 0.00001 0.00004
35 0.15938 0.00000 0.00000 0.01975 0.50376 33.21597
36 -0.23558 0.00000 0.00000 -0.00280 1.03052 46.77777
37 0.00002 -0.00756 -0.00141 -0.00000 -0.00000 -0.00000
38 0.00003 0.00101 -0.01129 -0.00000 -0.00000 -0.00000
39 0.11018 0.00000 0.00000 0.02251 0.69047 46.76860
40 0.01127 -0.00000 -0.00000 -0.00043 0.00001 0.00004
41 0.15756 0.00000 0.00000 0.02069 0.69050 46.76864
42 0.00936 -0.00000 -0.00000 0.00352 -0.22050 -18.67283
43 -0.00000 0.00121 0.00016 0.00000 0.00000 0.00000
44 -0.00000 -0.00016 0.00123 -0.00000 0.00000 0.00000
45 0.00292 -0.00000 -0.00000 0.00026 -0.16155 -18.67441
46 -0.00012 0.00000 0.00000 0.00000 -0.00000 -0.00000
47 0.00243 -0.00000 -0.00000 0.00027 -0.16155 -18.67440
48 0.00771 -0.00000 0.00000 0.00917 0.31042 -0.45518
49 0.00000 -0.00227 -0.00029 0.00000 -0.00000 -0.00000
50 0.00000 0.00029 -0.00227 0.00000 -0.00000 -0.00000
51 0.01642 -0.00000 0.00000 0.01517 0.21118 -0.45197
52 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00000
53 0.01676 -0.00000 0.00000 0.01517 0.21118 -0.45198
54 0.01980 0.00000 0.00000 0.02118 0.06287 1.87051
55 -0.00000 0.00379 0.00049 -0.00000 0.00000 0.00000
56 -0.00000 -0.00049 0.00379 -0.00000 0.00000 0.00000
57 0.00813 0.00000 0.00000 0.01174 0.19915 1.86518
58 -0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00000
59 0.00797 0.00000 0.00000 0.01174 0.19915 1.86518
60 0.05644 0.00000 0.00000 0.05703 0.41067 0.85217
61 0.00000 -0.00660 -0.00085 0.00000 -0.00000 -0.00000
62 0.00000 0.00085 -0.00660 0.00000 -0.00000 -0.00000
63 0.07037 0.00000 0.00000 0.06747 -0.08578 0.86482
64 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000
65 0.07042 0.00000 0.00000 0.06747 -0.08578 0.86482
66 -31.07914 -0.00020 -0.00290 -98.10035 0.46471 0.01542
67 0.00015 -97.19212 -12.49929 0.00057 0.00000 0.00000
68 0.00077 12.49920 -97.19134 0.00285 -0.00000 0.00000
69 -31.07969 -0.00020 -0.00290 -98.10098 0.48251 0.01480
70 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000
71 -31.07969 -0.00020 -0.00290 -98.10098 0.48251 0.01481
72 0.00015 -97.19268 -12.49936 0.00057 0.00000 0.00000
73 0.00077 12.49927 -97.19190 0.00285 -0.00000 0.00000
74 0.00015 -97.19268 -12.49937 0.00057 0.00000 0.00000
75 0.00077 12.49927 -97.19190 0.00285 -0.00000 0.00000
76 -23.83504 0.00001 0.00021 7.02478 0.17765 0.01468
77 0.00011 7.17534 0.92286 -0.00004 -0.00000 -0.00000
78 0.00058 -0.92279 7.17612 -0.00021 -0.00000 -0.00000
79 -23.83258 0.00001 0.00021 7.02685 0.12306 0.01675
80 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
81 -23.83259 0.00001 0.00021 7.02684 0.12305 0.01674
82 0.00011 7.17713 0.92309 -0.00004 -0.00000 -0.00000
83 0.00058 -0.92302 7.17791 -0.00021 -0.00000 -0.00000
84 0.00011 7.17713 0.92310 -0.00004 -0.00000 -0.00000
85 0.00058 -0.92302 7.17791 -0.00021 -0.00000 -0.00000
86 -5.22468 -0.00001 -0.00018 -5.98847 0.24229 0.00971
87 0.00002 -5.82022 -0.74848 0.00003 0.00000 0.00000
88 0.00013 0.74851 -5.82009 0.00017 -0.00000 0.00000
89 -5.22993 -0.00001 -0.00018 -5.99295 0.31476 0.00565
90 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000
91 -5.22992 -0.00001 -0.00018 -5.99294 0.31477 0.00566
92 0.00002 -5.82407 -0.74898 0.00003 -0.00000 0.00000
93 0.00013 0.74900 -5.82394 0.00017 -0.00000 0.00000
94 0.00002 -5.82407 -0.74898 0.00003 -0.00000 0.00000
95 0.00013 0.74900 -5.82394 0.00017 -0.00000 0.00000
96 -1.65012 -0.00000 -0.00005 -1.61755 0.66154 -0.01051
97 0.00001 -1.53627 -0.19756 0.00001 -0.00000 0.00000
98 0.00004 0.19757 -1.53623 0.00005 -0.00000 0.00000
99 -1.63927 -0.00000 -0.00005 -1.60920 0.28898 0.00163
100 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
101 -1.63928 -0.00000 -0.00005 -1.60920 0.28898 0.00162
102 0.00001 -1.52630 -0.19628 0.00001 -0.00000 0.00000
103 0.00004 0.19629 -1.52625 0.00004 -0.00000 0.00000
104 0.00001 -1.52630 -0.19628 0.00001 -0.00000 0.00000
105 0.00004 0.19629 -1.52625 0.00004 -0.00000 0.00000
106 0.00247 0.00000 0.00000 0.00937 2.67766 -0.03987
107 0.00093 -0.00000 -0.00000 -0.01099 -4.18707 0.06514
108 -0.00406 -0.00000 -0.00000 -0.00343 -0.01203 0.00147
109 0.00000 -0.00083 -0.00011 0.00000 0.00000 0.00000
110 0.00000 0.00011 -0.00083 0.00000 0.00000 -0.00000
111 -0.00964 0.00000 0.00000 0.00810 5.34870 -0.08487
112 0.01266 0.00000 0.00000 0.01134 0.03856 -0.00384
113 -0.00000 0.00275 0.00035 -0.00000 -0.00000 -0.00000
114 -0.00000 -0.00035 0.00275 -0.00000 -0.00000 0.00000
115 -0.03796 -0.00000 -0.00000 -0.02154 4.35223 -0.08456
116 -0.00291 -0.00000 -0.00000 -0.00346 -0.10561 -0.00193
117 0.00000 -0.00818 -0.00105 0.00000 -0.00000 0.00000
118 0.00000 0.00105 -0.00818 0.00000 0.00000 -0.00000
119 0.04009 0.00000 0.00000 0.03215 -1.34362 0.02759
120 0.01253 0.00000 0.00000 0.01356 0.35830 -0.00407
121 -0.00000 0.01060 0.00136 -0.00000 0.00000 0.00000
122 -0.00000 -0.00136 0.01060 -0.00000 0.00000 0.00000
123 0.00061 -0.00000 -0.00000 -0.00644 -2.18685 0.03687
124 0.00000 -0.00104 -0.00013 0.00000 0.00000 0.00000
125 0.00000 0.00013 -0.00104 0.00000 0.00000 0.00000
126 0.00785 0.00000 0.00000 0.00005 -2.19296 0.03598
127 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000
128 0.00785 0.00000 0.00000 0.00005 -2.19296 0.03598
129 0.01366 0.00000 0.00000 0.00702 -2.04483 0.03761
130 -0.00000 0.00355 0.00046 -0.00000 -0.00000 -0.00000
131 -0.00000 -0.00046 0.00355 -0.00000 -0.00000 -0.00000
132 0.00017 -0.00000 -0.00000 -0.00634 -2.02885 0.03815
133 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000
134 0.00017 -0.00000 -0.00000 -0.00634 -2.02885 0.03815
133 134
----------- -----------
1 26.43799 0.00000
2 32.07595 0.00000
3 -1.97895 0.00000
4 54.00314 0.00000
5 -2.25142 0.00000
6 -2.96394 0.00000
7 -1.72448 0.00000
8 0.04436 0.00000
9 -0.00585 0.00000
10 -0.00000 0.00000
11 -0.00000 0.00000
12 -0.00706 0.00000
13 -0.00000 0.00000
14 -0.00000 0.00000
15 -0.00425 0.00000
16 -0.00000 0.00000
17 -0.00000 0.00000
18 0.00386 0.00000
19 -0.00000 0.00000
20 -0.00000 0.00000
21 -0.01705 0.00000
22 0.00000 0.00000
23 0.00000 0.00000
24 -0.01443 0.00000
25 -0.00000 0.00000
26 -0.00000 0.00000
27 -0.00588 0.00000
28 -0.00000 0.00000
29 -0.00000 0.00000
30 68.38446 0.00000
31 0.00000 0.00000
32 0.00000 0.00000
33 68.38934 0.00000
34 0.00001 0.00000
35 68.38936 0.00000
36 78.04612 0.00000
37 0.00000 0.00000
38 0.00000 0.00000
39 78.05080 0.00000
40 0.00001 0.00000
41 78.05082 0.00000
42 -12.31780 0.00000
43 0.00000 0.00000
44 -0.00000 0.00000
45 -12.31845 0.00000
46 -0.00000 0.00000
47 -12.31845 0.00000
48 0.05857 0.00000
49 0.00000 0.00000
50 0.00000 0.00000
51 0.05991 0.00000
52 0.00000 0.00000
53 0.05991 0.00000
54 1.26191 0.00000
55 -0.00000 0.00000
56 -0.00000 0.00000
57 1.25944 0.00000
58 -0.00000 0.00000
59 1.25945 0.00000
60 0.57173 0.00000
61 0.00000 0.00000
62 0.00000 0.00000
63 0.57601 0.00000
64 0.00000 0.00000
65 0.57601 0.00000
66 0.00638 0.00000
67 0.00000 0.00000
68 0.00000 0.00000
69 0.00613 0.00000
70 -0.00000 0.00000
71 0.00613 0.00000
72 0.00000 0.00000
73 0.00000 0.00000
74 0.00000 0.00000
75 0.00000 0.00000
76 0.01149 0.00000
77 -0.00000 0.00000
78 -0.00000 0.00000
79 0.01240 0.00000
80 -0.00000 0.00000
81 0.01240 0.00000
82 -0.00000 0.00000
83 -0.00000 0.00000
84 -0.00000 0.00000
85 -0.00000 0.00000
86 0.00820 0.00000
87 0.00000 0.00000
88 0.00000 0.00000
89 0.00605 0.00000
90 0.00000 0.00000
91 0.00606 0.00000
92 0.00000 0.00000
93 0.00000 0.00000
94 0.00000 0.00000
95 0.00000 0.00000
96 -0.00150 0.00000
97 0.00000 0.00000
98 0.00000 0.00000
99 0.00359 0.00000
100 -0.00000 0.00000
101 0.00359 0.00000
102 0.00000 0.00000
103 0.00000 0.00000
104 0.00000 0.00000
105 0.00000 0.00000
106 -0.00255 0.00000
107 0.00570 0.00000
108 0.00085 0.00000
109 0.00000 0.00000
110 0.00000 0.00000
111 -0.00794 0.00000
112 -0.00219 0.00000
113 -0.00000 0.00000
114 -0.00000 0.00000
115 -0.01705 0.00000
116 -0.00227 0.00000
117 0.00000 0.00000
118 0.00000 0.00000
119 0.00656 0.00000
120 0.00039 0.00000
121 -0.00000 0.00000
122 -0.00000 0.00000
123 0.00469 0.00000
124 0.00000 0.00000
125 0.00000 0.00000
126 0.00407 0.00000
127 -0.00000 0.00000
128 0.00407 0.00000
129 0.00655 0.00000
130 -0.00000 0.00000
131 -0.00000 0.00000
132 0.00706 0.00000
133 0.00000 0.00000
134 0.00706 0.00000
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 5 3 4 10 8 9 6 7
overlap 1.000 1.000 1.000 1.000 1.000 0.992 0.999 0.999 1.000 0.992
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 15 13 14 18 17 16 19 28
overlap 1.000 0.999 0.998 0.960 0.960 0.988 0.988 0.997 0.942 0.907
alpha 21 22 23 24 25 26 27 28 29 30
beta 29 30 31 23 22 24 25 26 27 21
overlap 0.896 0.734 0.760 0.909 0.988 0.995 0.958 0.982 0.963 0.882
alpha 31 32 33 34 35 36 37 38 39 40
beta 20 35 33 34 32 37 36 38 39 41
overlap 0.879 0.955 0.983 0.985 0.914 0.748 0.741 0.769 0.766 0.993
alpha 41 42 43 44 45 46 47 48 49 50
beta 40 42 44 43 51 50 49 45 46 48
overlap 0.998 0.968 0.837 0.858 0.962 0.981 0.994 0.871 0.852 0.771
alpha 51 52 53 54 55 56 57 58 59 60
beta 47 52 54 55 53 56 57 62 58 59
overlap 0.770 0.864 0.982 0.982 0.859 0.996 0.995 0.807 0.713 0.703
alpha 61 62 63 64 65 66 67 68 69 70
beta 64 63 67 65 66 60 61 70 71 72
overlap 0.992 0.998 0.796 0.643 0.596 0.670 0.623 0.986 0.998 0.995
alpha 71 72 73 74 75 76 77 78 79 80
beta 69 68 73 74 75 76 77 78 79 80
overlap 0.993 0.998 0.996 0.984 0.984 0.996 0.997 1.000 1.000 0.873
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 89 88 90 91 92
overlap 0.873 0.969 0.923 0.923 0.969 1.000 1.000 0.959 0.968 0.999
alpha 91 92 93 94 95 96 97 98 99 100
beta 87 86 93 96 94 95 99 100 98 97
overlap 0.874 0.867 0.989 0.986 0.800 0.800 0.978 0.978 0.987 1.000
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 108 106 107 109 110
overlap 0.990 0.999 0.994 0.994 1.000 1.000 0.944 0.944 1.000 1.000
alpha 111 112 113 114 115 116 117 118 119 120
beta 112 111 113 114 117 115 116 118 119 122
overlap 0.998 0.998 1.000 1.000 1.000 0.999 0.999 1.000 1.000 0.996
alpha 121 122 123 124 125 126 127 128 129 130
beta 123 121 124 120 125 126 127 130 128 129
overlap 0.996 0.730 0.729 0.999 0.999 0.999 1.000 1.000 1.000 1.000
alpha 131 132 133
beta 131 132 133
overlap 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 24.7566 (Exact = 24.7500)
center of mass
--------------
x = -0.12475681 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 792.230989636956 0.000000000000
0.000000000000 0.000000000000 792.230989636956
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -23.000000 -14.000000 38.000000
1 1 0 0 6.489311 -22.913650 -6.236019 35.638980
1 0 1 0 0.000022 0.000026 -0.000005 0.000000
1 0 0 1 0.000018 0.000022 -0.000005 0.000000
2 2 0 0 6.092530 -262.739390 -98.978546 367.810466
2 1 1 0 0.000026 0.000036 -0.000010 0.000000
2 1 0 1 0.000122 0.000186 -0.000064 0.000000
2 0 2 0 -34.469068 -27.299593 -7.169476 0.000000
2 0 1 1 -0.113616 -0.115667 0.002050 0.000000
2 0 0 2 -34.057735 -26.887417 -7.170317 0.000000
Task times cpu: 2201.2s wall: 2280.3s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe-119207.movecs
Output is written to : homo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 53 is plotted
max element 0.10830580363353891
Task times cpu: 1.6s wall: 1.7s
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-pbe-119207.movecs
Output is written to : lumo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 54 is plotted
max element 0.10706023059376038
Task times cpu: 1.6s wall: 1.7s
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-pbe-119207.movecs
Output is written to : homo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 44 is plotted
max element 0.11125306935041196
Task times cpu: 1.7s wall: 1.7s
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-pbe-119207.movecs
Output is written to : lumo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 45 is plotted
max element 0.14797391905774626
Task times cpu: 1.6s wall: 1.7s
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: 7802 7802 1.20e+05 4.19e+04 2.75e+04 0 0 6.90e+04
number of processes/call 1.36e+00 1.13e+00 1.73e+00 0.00e+00 0.00e+00
bytes total: 4.93e+09 7.83e+08 1.74e+09 0.00e+00 0.00e+00 5.52e+05
bytes remote: 6.53e+08 7.70e+07 3.62e+08 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 5954800 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 42 53
current total bytes 0 0
maximum total bytes 391016 35393016
maximum total K-bytes 392 35394
maximum total M-bytes 1 36
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
AUTHORS
-------
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa,
Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov,
D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall,
J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt,
P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall,
D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson,
J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
Total times cpu: 2207.9s wall: 2287.2s
# MYMACHINENAME: Eric Bylaska - we17661.emsl.pnl.gov :MYMACHINENAME