Results from an EMSL Arrows Calculation
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##################### start nwoutput #######################
nwout file for Id=77544
bylaska@archive.emsl.pnl.gov:chemdb2/55/28/nwchemarrows-2023-5-26-14-35-172630.out-562328-2023-5-26-15:37:1
argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2023-5-26-14-35-172630.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS0
scratch_dir /home/bylaska/Projects/Work/RUNARROWS0
######################### START NWCHEM INPUT DECK - NWJOB 172630 ########################
#
# NWChemJobId: 6470eb374206cc34eacbb9da
#
# NWChem Input Generation (tnt_submit5) - The current time is Fri May 26 10:23:44 2023
# - adding tag osmiles:[UH+]:osmiles to input deck.
#
# - pubchem_synonyms = ['']
#
# - queue_number = 172630
# - mformula = H1U1
# - name = [UH+]
# - smiles = [UH+]
# - csmiles = [UH+]
# - InChI = InChI=1S/U.H/q+1;
# - InChIKey = IKGMMCAYCNVOIQ-UHFFFAOYSA-N
# - pubchem_cid =
# - pubchem_smiles =
# - pubchem_iupac =
# - pubchem_synonym0 =
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = m06-2x
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = m06-2x
# - basis_property = default
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - charge = 1
# - mult = 5
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
#
#
#
#
# H ________________________ U+
#
#
#
#
#
title "swnc: ovcb theory=dft xc=m06-2x formula=H1U1 charge=1 mult=5"
#machinejob:Shirky
#vtag= osmiles:[UH+]:osmiles
echo
start dft-m06-2x-172630
memory 1900 mb
charge 1
geometry units angstroms print xyz noautosym
U 1.03986 -0.05330 0.02797
H 3.07043 -0.05330 0.02797
end
basis "ao basis" cartesian print
H library "6-311++G(2d,2p)"
U library stuttgart_rsc_1997
end
ecp
U library stuttgart_rsc_1997
end
dft
direct
noio
grid nodisk
mult 5
xc m06-2x
iterations 5001
end
driver; default; maxiter 50; clear; end
task dft optimize ignore
task dft freq numerical
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 2.223000 1.172000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Alpha_Orbital
vectors dft-m06-2x-172630.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
48
gaussian
output homo-alpha.cube
end
task dplot
dplot
TITLE LUMO_Alpha_Orbital
vectors dft-m06-2x-172630.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
49
gaussian
output lumo-alpha.cube
end
task dplot
dplot
TITLE HOMO_Beta_Orbital
vectors dft-m06-2x-172630.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-m06-2x-172630.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 172630 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.2.0
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2022
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 = arrow10
program = /home/bylaska/bin/nwchem
date = Fri May 26 14:35:05 2023
compiled = Tue_Jan_31_18:33:42_2023
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = 7.2.0
nwchem revision = v7.2.0-beta1-285-g7894149
ga revision = 5.8.0
use scalapack = F
input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2023-5-26-14-35-172630.nw
prefix = dft-m06-2x-172630.
data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-m06-2x-172630.db
status = startup
nproc = 32
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: ovcb theory=dft xc=m06-2x formula=H1U1 charge=1 mult=5
------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 U 92.0000 -0.02183409 0.00000000 0.00000000
2 H 1.0000 2.00873591 0.00000000 0.00000000
Atomic Mass
-----------
U 238.050800
H 1.007825
Effective nuclear repulsion energy (a.u.) 23.9756851071
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 2.03057
XYZ format geometry
-------------------
2
geometry
U -0.02183409 0.00000000 0.00000000
H 2.00873591 0.00000000 0.00000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 H | 1 U | 3.83722 | 2.03057
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
library name resolved from: .nwchemrc
library file name is:
Basis "ao basis" -> "" (spherical)
-----
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.38650000E+01 0.025494
1 S 5.09479000E+00 0.190373
1 S 1.15879000E+00 0.852161
2 S 3.25840000E-01 1.000000
3 S 1.02741000E-01 1.000000
4 S 3.60000000E-02 1.000000
5 P 1.50000000E+00 1.000000
6 P 3.75000000E-01 1.000000
U (Uranium)
-----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.53493360E+03 0.000223
1 S 2.27748380E+02 0.000722
1 S 3.06968310E+01 -0.021702
1 S 1.81706260E+01 0.149796
1 S 1.08135370E+01 -0.276110
1 S 2.73329800E+00 0.376579
1 S 1.43149800E+00 0.124408
2 S 1.53493360E+03 -0.000695
2 S 2.27748380E+02 -0.002293
2 S 3.06968310E+01 0.072444
2 S 1.81706260E+01 -0.490559
2 S 1.08135370E+01 0.889840
2 S 2.73329800E+00 -1.115758
2 S 1.43149800E+00 -0.333650
3 S 1.53493360E+03 0.000920
3 S 2.27748380E+02 0.003682
3 S 3.06968310E+01 -0.150231
3 S 1.81706260E+01 0.903995
3 S 1.08135370E+01 -1.485922
3 S 2.73329800E+00 1.124404
3 S 1.43149800E+00 0.351076
4 S 6.15298000E-01 1.000000
5 S 2.86639000E-01 1.000000
6 S 7.11700000E-02 1.000000
7 S 3.05390000E-02 1.000000
8 S 5.00000000E-03 1.000000
9 P 5.53345250E+02 -0.001075
9 P 1.09255010E+02 -0.008042
9 P 2.34760300E+01 -0.027969
9 P 6.79447200E+00 0.469049
9 P 5.43231900E+00 -0.492639
9 P 2.70216900E+00 -0.375766
10 P 5.53345250E+02 -0.001610
10 P 1.09255010E+02 -0.011087
10 P 2.34760300E+01 -0.046619
10 P 6.79447200E+00 0.644153
10 P 5.43231900E+00 -0.520455
10 P 2.70216900E+00 -0.631154
11 P 1.49385700E+00 1.000000
12 P 7.92817000E-01 1.000000
13 P 3.51542000E-01 1.000000
14 P 1.43962000E-01 1.000000
15 P 5.00000000E-03 1.000000
16 D 8.12028580E+01 -0.000639
16 D 1.83255750E+01 -0.007021
16 D 1.04546990E+01 0.026642
16 D 3.66631200E+00 -0.157132
16 D 1.92334900E+00 -0.157572
16 D 9.89638000E-01 -0.001100
17 D 8.12028580E+01 -0.001620
17 D 1.83255750E+01 -0.025181
17 D 1.04546990E+01 0.089632
17 D 3.66631200E+00 -0.409429
17 D 1.92334900E+00 -0.482260
17 D 9.89638000E-01 -0.210903
18 D 4.95346000E-01 1.000000
19 D 2.04455000E-01 1.000000
20 D 7.32730000E-02 1.000000
21 D 5.00000000E-03 1.000000
22 F 5.53345250E+01 0.001294
22 F 1.65886490E+01 0.009857
22 F 4.75751800E+00 0.130386
22 F 2.38755000E+00 0.318083
22 F 1.13019500E+00 0.395314
23 F 4.89535000E-01 1.000000
24 F 1.81420000E-01 1.000000
25 F 5.00000000E-03 1.000000
Summary of "ao basis" -> "" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
H 6-311++G(2d,2p) 6 10 4s2p
U stuttgart rsc 1997 25 87 8s7p6d4f
library name resolved from: .nwchemrc
library file name is:
**** WARNING Zero Coefficient **** on atom " U"
angular momentum value:-1 standard basis set name: "stuttgart rsc 1997"
input line that generated warning:
3933: 2 1.000000000 0.000000000
Local ECP potential is zero and ignored
ECP "ecp basis" -> "" (cartesian)
-----
U (Uranium) Replaces 60 electrons
------------------------------------
Channel R-exponent Exponent Coefficients
------------ ---------------------------------------------------------
1 U-s Both 2.00 16.414039 536.516628
2 U-p Both 2.00 9.060556 169.544925
3 U-d Both 2.00 8.831832 142.615598
4 U-f Both 2.00 7.018516 60.393076
5 U-g Both 2.00 12.804088 -60.129990
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=m06-2x formula=H1U1 charge=1 mult=5
no constraints, skipping 0.0000000000000000
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 5.0D-06
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix = autoz
-------------------
Energy Minimization
-------------------
Names of Z-matrix variables
1
Variables with the same non-blank name are constrained to be equal
Using diagonal initial Hessian
Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
--------
Step 0
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 U 92.0000 -0.02183409 0.00000000 0.00000000
2 H 1.0000 2.00873591 0.00000000 0.00000000
Atomic Mass
-----------
U 238.050800
H 1.007825
Effective nuclear repulsion energy (a.u.) 23.9756851071
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=H1U1 charge=1 mult=5
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
H 6-311++G(2d,2p) 6 10 4s2p
U stuttgart rsc 1997 25 87 8s7p6d4f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 32
Alpha electrons : 18
Beta electrons : 14
Charge : 1
Spin multiplicity: 5
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 97
number of shells: 31
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
U 1.75 123 25.0 590
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 168
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 : 2.96457E-06
Largest S eigenvalue : 2.96457E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
2.96D-06
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -568.85701659
Renormalizing density from 33.00 to 32
Non-variational initial energy
------------------------------
Total energy = -470.510824
1-e energy = -816.367150
2-e energy = 337.516957
HOMO = -0.408315
LUMO = -0.408315
WARNING: movecs_in_org=atomic not equal to movecs_in=/home/bylaska/Projects/Work/RUNARROWS0/dft-m06-2x-172630.movecs
Time after variat. SCF: 8.9
Time prior to 1st pass: 8.9
Grid integrated density: 31.999891066599
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62235206
Stack Space remaining (MW): 62.26 62258292
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -476.7906685451 -4.85D+02 1.73D-02 9.44D-01 16.8
1.26D-02 7.40D-01
d= 0,ls=0.0,diis 2 -476.6949171621 9.58D-02 1.09D-02 1.41D+00 23.5
7.13D-03 1.00D+00
d= 0,ls=0.0,diis 3 -476.9701652131 -2.75D-01 3.03D-03 1.24D-02 30.3
8.68D-04 9.90D-03
d= 0,ls=0.0,diis 4 -476.9788716814 -8.71D-03 1.39D-03 4.46D-03 37.0
3.06D-04 3.30D-03
d= 0,ls=0.0,diis 5 -476.9771087120 1.76D-03 1.06D-03 2.65D-03 43.7
1.02D-03 2.20D-03
Resetting Diis
d= 0,ls=0.0,diis 6 -476.9796802406 -2.57D-03 2.03D-03 1.56D-03 50.3
8.74D-04 8.42D-04
d= 0,ls=0.0,diis 7 -476.9823543517 -2.67D-03 8.25D-04 5.01D-04 57.0
2.74D-04 2.33D-04
d= 0,ls=0.0,diis 8 -476.9832856724 -9.31D-04 4.43D-04 2.64D-04 63.7
1.16D-04 1.13D-04
d= 0,ls=0.0,diis 9 -476.9837351051 -4.49D-04 1.37D-03 2.05D-04 70.5
2.29D-04 7.85D-05
d= 0,ls=0.0,diis 10 -476.9847972758 -1.06D-03 4.19D-04 6.09D-05 77.2
4.94D-05 4.10D-06
d= 0,ls=0.0,diis 11 -476.9850579068 -2.61D-04 4.56D-04 4.59D-05 83.9
7.31D-05 4.44D-06
d= 0,ls=0.0,diis 12 -476.9853092741 -2.51D-04 3.28D-04 4.23D-05 90.5
3.34D-05 2.73D-06
d= 0,ls=0.0,diis 13 -476.9855312970 -2.22D-04 2.84D-05 3.85D-05 97.4
4.42D-06 2.94D-06
d= 0,ls=0.0,diis 14 -476.9855545390 -2.32D-05 1.54D-04 3.85D-05 104.3
1.52D-05 2.48D-06
d= 0,ls=0.0,diis 15 -476.9854269093 1.28D-04 1.50D-03 3.67D-05 111.1
1.28D-04 2.32D-06
d= 0,ls=0.0,diis 16 -476.9843800941 1.05D-03 4.94D-05 4.37D-05 118.0
1.93D-05 3.59D-05
d= 0,ls=0.0,diis 17 -476.9843508215 2.93D-05 1.75D-03 6.16D-05 124.8
6.54D-05 6.04D-05
d= 0,ls=0.0,diis 18 -476.9837393471 6.11D-04 7.92D-05 1.41D-04 131.7
2.27D-05 1.79D-04
d= 0,ls=0.0,diis 19 -476.9837460225 -6.68D-06 1.86D-04 1.17D-04 138.3
9.98D-05 1.45D-04
d= 0,ls=0.0,diis 20 -476.9837986202 -5.26D-05 2.21D-04 1.09D-05 145.1
9.04D-05 1.09D-05
d= 0,ls=0.0,diis 21 -476.9838018030 -3.18D-06 3.34D-05 1.31D-05 151.9
2.20D-05 1.72D-05
d= 0,ls=0.0,diis 22 -476.9838056990 -3.90D-06 9.56D-05 3.72D-06 159.2
1.99D-05 4.89D-06
d= 0,ls=0.0,diis 23 -476.9838064865 -7.87D-07 3.74D-05 9.77D-08 166.0
5.08D-06 8.48D-08
d= 0,ls=0.0,diis 24 -476.9838066264 -1.40D-07 7.59D-06 2.47D-07 172.7
2.12D-06 3.09D-07
Total DFT energy = -476.983806626426
One electron energy = -831.429740497884
Coulomb energy = 375.026336941434
Exchange-Corr. energy = -28.919771802889
Nuclear repulsion energy = 8.339368732913
Numeric. integr. density = 32.000014580215
Total iterative time = 163.8s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.245267D+01
MO Center= -2.2D-02, -7.3D-13, -7.3D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.983066 1 U s 2 -0.063528 1 U s
1 -0.052492 1 U s
Vector 2 Occ=1.000000D+00 E=-7.886055D+00
MO Center= -2.2D-02, -7.4D-13, -8.7D-13, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.605255 1 U pz 17 -0.361580 1 U pz
20 -0.072020 1 U pz
Vector 3 Occ=1.000000D+00 E=-7.886055D+00
MO Center= -2.2D-02, -8.8D-13, -7.4D-13, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.605255 1 U py 16 -0.361580 1 U py
19 -0.072020 1 U py
Vector 4 Occ=1.000000D+00 E=-7.840239D+00
MO Center= -2.2D-02, -4.3D-13, -4.3D-13, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.603713 1 U px 15 -0.362257 1 U px
18 -0.068897 1 U px
Vector 5 Occ=1.000000D+00 E=-4.209629D+00
MO Center= -2.2D-02, -4.2D-13, -4.2D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.028622 1 U d -1 31 -0.046409 1 U d -1
41 -0.033332 1 U d -1
Vector 6 Occ=1.000000D+00 E=-4.198106D+00
MO Center= -2.2D-02, -1.6D-13, -4.0D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.019856 1 U d -2 30 -0.037720 1 U d -2
40 -0.033377 1 U d -2
Vector 7 Occ=1.000000D+00 E=-4.198106D+00
MO Center= -2.2D-02, -4.0D-13, -1.6D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.019855 1 U d 1 33 -0.037719 1 U d 1
43 -0.033377 1 U d 1
Vector 8 Occ=1.000000D+00 E=-4.194320D+00
MO Center= -2.2D-02, -5.2D-13, -5.2D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.887527 1 U d 0 39 0.512476 1 U d 2
32 -0.034939 1 U d 0
Vector 9 Occ=1.000000D+00 E=-4.188631D+00
MO Center= -2.2D-02, -2.3D-13, -2.3D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.884032 1 U d 2 37 -0.510459 1 U d 0
34 -0.033222 1 U d 2 4 0.027566 1 U s
44 -0.027467 1 U d 2
Vector 10 Occ=1.000000D+00 E=-2.247823D+00
MO Center= -2.5D-02, -1.1D-11, -1.1D-11, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.053414 1 U s 1 -0.559259 1 U s
2 0.527374 1 U s 5 0.457549 1 U s
3 -0.060524 1 U s 34 -0.037388 1 U d 2
Vector 11 Occ=1.000000D+00 E=-1.254524D+00
MO Center= -2.7D-02, 4.6D-12, -4.8D-14, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.665347 1 U py 10 0.479008 1 U py
19 0.473283 1 U py 16 -0.263339 1 U py
25 0.145740 1 U py
Vector 12 Occ=1.000000D+00 E=-1.254524D+00
MO Center= -2.7D-02, 1.6D-14, 4.7D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.665340 1 U pz 11 0.479007 1 U pz
20 0.473284 1 U pz 17 -0.263339 1 U pz
26 0.145747 1 U pz
Vector 13 Occ=1.000000D+00 E=-1.219017D+00
MO Center= -6.0D-03, -1.2D-11, -1.2D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.668131 1 U px 9 0.469766 1 U px
18 0.447635 1 U px 15 -0.254179 1 U px
24 0.144372 1 U px 89 0.032126 2 H s
Vector 14 Occ=1.000000D+00 E=-5.170002D-01
MO Center= 1.4D+00, 6.1D-10, 6.1D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.382088 1 U s 89 0.301395 2 H s
4 -0.276966 1 U s 90 0.234056 2 H s
49 0.213009 1 U d 2 88 0.182548 2 H s
21 -0.168412 1 U px 5 -0.158206 1 U s
47 -0.122989 1 U d 0 1 0.119959 1 U s
Vector 15 Occ=1.000000D+00 E=-5.033815D-01
MO Center= -3.8D-02, -7.1D-12, -7.0D-12, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.743841 1 U f -2 68 0.322681 1 U f -2
75 0.148162 1 U f -2
Vector 16 Occ=1.000000D+00 E=-4.978543D-01
MO Center= -9.8D-02, -5.3D-10, -4.2D-12, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.727555 1 U f -3 67 0.319294 1 U f -3
74 0.157864 1 U f -3 62 -0.088281 1 U f -1
45 -0.066889 1 U d -2 40 -0.039769 1 U d -2
30 -0.039048 1 U d -2 69 -0.038450 1 U f -1
25 0.025408 1 U py
Vector 17 Occ=1.000000D+00 E=-4.978542D-01
MO Center= -9.8D-02, -6.2D-12, -5.3D-10, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.521107 1 U f 0 65 -0.515340 1 U f 2
70 0.228870 1 U f 0 72 -0.225930 1 U f 2
77 0.113908 1 U f 0 79 -0.110744 1 U f 2
48 -0.066892 1 U d 1 43 -0.039771 1 U d 1
33 -0.039049 1 U d 1 26 -0.025388 1 U pz
Vector 18 Occ=1.000000D+00 E=-4.076466D-01
MO Center= -5.4D-02, -8.0D-11, -8.0D-11, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.065928 1 U s 4 -0.516495 1 U s
5 -0.432148 1 U s 49 -0.246661 1 U d 2
1 0.234018 1 U s 2 -0.209836 1 U s
47 0.142466 1 U d 0 7 0.122740 1 U s
34 -0.108446 1 U d 2 54 -0.099969 1 U d 2
Vector 19 Occ=0.000000D+00 E=-2.435344D-01
MO Center= -5.6D-02, -1.6D-10, -1.6D-10, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.477142 1 U d 0 52 0.334430 1 U d 0
49 0.275483 1 U d 2 32 0.246845 1 U d 0
42 0.202440 1 U d 0 54 0.193078 1 U d 2
34 0.142518 1 U d 2 44 0.116890 1 U d 2
Vector 20 Occ=0.000000D+00 E=-2.427663D-01
MO Center= -1.4D-02, -7.3D-11, -7.3D-11, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.537767 1 U d -1 51 0.381157 1 U d -1
31 0.291876 1 U d -1 41 0.258818 1 U d -1
Vector 21 Occ=0.000000D+00 E=-2.305155D-01
MO Center= -4.4D-02, 2.5D-10, 2.1D-12, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.486663 1 U d -2 50 0.378686 1 U d -2
30 0.262640 1 U d -2 62 0.248312 1 U f -1
40 0.215248 1 U d -2 69 0.119349 1 U f -1
60 0.108163 1 U f -3 76 0.081960 1 U f -1
25 -0.061657 1 U py 22 0.052415 1 U py
Vector 22 Occ=0.000000D+00 E=-2.305099D-01
MO Center= -4.4D-02, 2.5D-12, 2.5D-10, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.486596 1 U d 1 53 0.378645 1 U d 1
33 0.262605 1 U d 1 63 0.237707 1 U f 0
43 0.215226 1 U d 1 65 0.130213 1 U f 2
70 0.107465 1 U f 0 72 0.067840 1 U f 2
77 0.065168 1 U f 0 26 0.061672 1 U pz
Vector 23 Occ=0.000000D+00 E=-2.271738D-01
MO Center= 3.6D-02, 5.6D-12, 1.1D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.648457 1 U f -1 69 0.307275 1 U f -1
76 0.200253 1 U f -1 45 -0.194376 1 U d -2
50 -0.153759 1 U d -2 30 -0.105365 1 U d -2
40 -0.086274 1 U d -2 60 0.046054 1 U f -3
25 -0.042005 1 U py 67 0.025576 1 U f -3
Vector 24 Occ=0.000000D+00 E=-2.271733D-01
MO Center= 3.6D-02, 1.1D-10, 5.2D-12, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.484399 1 U f 2 63 0.433445 1 U f 0
72 0.227235 1 U f 2 70 0.208357 1 U f 0
48 -0.194523 1 U d 1 53 -0.153875 1 U d 1
79 0.143335 1 U f 2 77 0.141922 1 U f 0
33 -0.105444 1 U d 1 43 -0.086341 1 U d 1
Vector 25 Occ=0.000000D+00 E=-2.022591D-01
MO Center= -7.2D-01, 7.6D-11, 7.6D-11, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.410526 1 U f 3 54 0.322279 1 U d 2
64 -0.317652 1 U f 1 7 0.294834 1 U s
90 -0.284354 2 H s 49 0.247467 1 U d 2
73 0.198248 1 U f 3 52 -0.186073 1 U d 0
21 0.171275 1 U px 91 -0.166110 2 H s
Vector 26 Occ=0.000000D+00 E=-1.987749D-01
MO Center= 3.0D-03, 1.8D-11, 1.8D-11, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.553541 1 U f 1 66 0.428537 1 U f 3
71 0.253291 1 U f 1 73 0.196084 1 U f 3
78 0.186326 1 U f 1 80 0.144266 1 U f 3
Vector 27 Occ=0.000000D+00 E=-1.819530D-01
MO Center= -9.1D-02, -2.0D-10, -2.0D-10, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.848107 1 U s 91 -0.712403 2 H s
21 0.449468 1 U px 90 -0.367405 2 H s
66 -0.307081 1 U f 3 54 0.275022 1 U d 2
24 -0.261081 1 U px 64 0.237902 1 U f 1
9 0.169869 1 U px 52 -0.158765 1 U d 0
Vector 28 Occ=0.000000D+00 E=-9.434468D-02
MO Center= -6.1D-01, -5.0D-10, -5.0D-10, r^2= 3.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.061802 1 U s 8 -0.896591 1 U s
7 -0.423018 1 U s 5 -0.301353 1 U s
4 -0.164537 1 U s 91 -0.157013 2 H s
27 0.118500 1 U px 1 0.089444 1 U s
2 -0.075478 1 U s 21 0.061792 1 U px
Vector 29 Occ=0.000000D+00 E=-9.257360D-02
MO Center= -3.0D-01, -1.0D-10, 3.9D-10, r^2= 4.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -0.948217 1 U pz 23 0.877155 1 U pz
29 -0.775870 1 U pz 11 0.234189 1 U pz
20 -0.119693 1 U pz 17 0.065852 1 U pz
58 -0.048800 1 U d 1 14 -0.044153 1 U pz
Vector 30 Occ=0.000000D+00 E=-9.257278D-02
MO Center= -3.0D-01, 3.9D-10, -1.0D-10, r^2= 4.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -0.948188 1 U py 22 0.877131 1 U py
28 -0.775884 1 U py 10 0.234180 1 U py
19 -0.119695 1 U py 16 0.065852 1 U py
55 0.048801 1 U d -2 13 -0.044151 1 U py
Vector 31 Occ=0.000000D+00 E=-6.631821D-02
MO Center= -6.9D-01, -1.8D-10, -1.8D-10, r^2= 6.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.893790 1 U px 90 -0.640938 2 H s
91 0.486259 2 H s 54 0.168622 1 U d 2
21 0.125702 1 U px 59 -0.124310 1 U d 2
49 0.104462 1 U d 2 6 0.097315 1 U s
52 -0.097352 1 U d 0 57 0.071771 1 U d 0
Vector 32 Occ=0.000000D+00 E=-4.932906D-02
MO Center= -9.9D-01, 1.4D-10, 1.4D-10, r^2= 8.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.794196 1 U d 2 91 0.648232 2 H s
90 -0.497414 2 H s 57 -0.458417 1 U d 0
54 0.179338 1 U d 2 7 -0.166126 1 U s
8 -0.123961 1 U s 52 -0.103533 1 U d 0
87 0.099896 1 U f 3 85 -0.077368 1 U f 1
Vector 33 Occ=0.000000D+00 E=-4.861771D-02
MO Center= -7.1D-01, 2.8D-10, 2.8D-10, r^2= 9.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.989001 1 U d -1 82 -0.092969 1 U f -2
46 -0.082733 1 U d -1 51 0.059457 1 U d -1
31 -0.037698 1 U d -1
Vector 34 Occ=0.000000D+00 E=-4.856352D-02
MO Center= -7.1D-01, -1.8D-10, -1.8D-10, r^2= 9.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.856983 1 U d 0 59 0.494675 1 U d 2
85 0.072991 1 U f 1 47 -0.071660 1 U d 0
87 0.056523 1 U f 3 52 0.048222 1 U d 0
49 -0.041369 1 U d 2 32 -0.031784 1 U d 0
54 0.027819 1 U d 2
Vector 35 Occ=0.000000D+00 E=-4.786970D-02
MO Center= -1.5D+00, 2.1D-10, -3.9D-11, r^2= 9.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.975648 1 U d -2 25 0.244633 1 U py
22 -0.216591 1 U py 81 -0.121405 1 U f -3
45 -0.078864 1 U d -2 10 -0.056895 1 U py
28 -0.050512 1 U py 50 0.047591 1 U d -2
30 -0.036161 1 U d -2 83 0.030969 1 U f -1
Vector 36 Occ=0.000000D+00 E=-4.786960D-02
MO Center= -1.5D+00, -3.9D-11, 2.1D-10, r^2= 9.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.975647 1 U d 1 26 -0.244649 1 U pz
23 0.216605 1 U pz 86 0.098828 1 U f 2
48 -0.078863 1 U d 1 84 -0.077015 1 U f 0
11 0.056899 1 U pz 29 0.050525 1 U pz
53 0.047587 1 U d 1 33 -0.036161 1 U d 1
Vector 37 Occ=0.000000D+00 E=-3.643270D-02
MO Center= 4.6D-01, -2.2D-10, 1.4D-10, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.386241 1 U pz 23 -1.216543 1 U pz
29 -0.633379 1 U pz 11 -0.316386 1 U pz
20 0.164888 1 U pz 58 0.124379 1 U d 1
17 -0.090239 1 U pz 86 0.078478 1 U f 2
14 0.061124 1 U pz 84 -0.059787 1 U f 0
Vector 38 Occ=0.000000D+00 E=-3.643158D-02
MO Center= 4.6D-01, 1.4D-10, -2.2D-10, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.386266 1 U py 22 -1.216567 1 U py
28 -0.633361 1 U py 10 -0.316389 1 U py
19 0.164898 1 U py 55 -0.124363 1 U d -2
81 0.095350 1 U f -3 16 -0.090244 1 U py
13 0.061125 1 U py 74 -0.030726 1 U f -3
Vector 39 Occ=0.000000D+00 E=-3.161620D-02
MO Center= -2.2D-02, 1.7D-10, 1.8D-10, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.781618 1 U f 0 86 0.623677 1 U f 2
Vector 40 Occ=0.000000D+00 E=-3.161620D-02
MO Center= -2.2D-02, 1.8D-10, 1.7D-10, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.971693 1 U f -1 81 0.236033 1 U f -3
Vector 41 Occ=0.000000D+00 E=-3.112906D-02
MO Center= 6.6D-01, 1.8D-10, 1.8D-10, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.787089 1 U f 1 87 0.609817 1 U f 3
57 -0.079380 1 U d 0 59 -0.045843 1 U d 2
Vector 42 Occ=0.000000D+00 E=-3.110497D-02
MO Center= 6.7D-01, 2.5D-10, 2.5D-10, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.995623 1 U f -2 56 0.092260 1 U d -1
Vector 43 Occ=0.000000D+00 E=-3.078848D-02
MO Center= 9.7D-01, -9.2D-11, -9.2D-11, r^2= 1.2D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.782516 1 U f 3 85 -0.606275 1 U f 1
91 -0.163825 2 H s 90 0.114358 2 H s
59 -0.082361 1 U d 2 8 0.056810 1 U s
6 0.049289 1 U s 57 0.047564 1 U d 0
54 -0.038748 1 U d 2 21 -0.034246 1 U px
Vector 44 Occ=0.000000D+00 E=-3.071898D-02
MO Center= 1.3D+00, 3.6D-11, -4.4D-10, r^2= 1.2D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.959329 1 U f -3 83 -0.232615 1 U f -1
55 0.135765 1 U d -2 25 -0.101139 1 U py
22 0.088091 1 U py 28 0.062049 1 U py
Vector 45 Occ=0.000000D+00 E=-3.071893D-02
MO Center= 1.3D+00, -4.4D-10, 3.6D-11, r^2= 1.2D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.771345 1 U f 2 84 -0.615999 1 U f 0
58 -0.135763 1 U d 1 26 -0.101103 1 U pz
23 0.088059 1 U pz 29 0.062035 1 U pz
Vector 46 Occ=0.000000D+00 E=-2.027830D-02
MO Center= 3.6D+00, -3.1D-10, -3.1D-10, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.549353 1 U s 91 -1.497791 2 H s
7 -1.343865 1 U s 90 0.983059 2 H s
8 0.945049 1 U s 27 0.424344 1 U px
5 -0.313233 1 U s 59 0.239311 1 U d 2
54 -0.237113 1 U d 2 4 -0.184519 1 U s
Vector 47 Occ=0.000000D+00 E=-3.012953D-03
MO Center= -3.9D-02, 9.9D-11, 9.9D-11, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.375517 1 U s 6 -2.748552 1 U s
91 -2.253968 2 H s 90 1.435682 2 H s
5 0.692218 1 U s 27 0.487004 1 U px
8 -0.441498 1 U s 54 -0.369462 1 U d 2
59 0.221426 1 U d 2 52 0.213303 1 U d 0
Vector 48 Occ=0.000000D+00 E= 5.779579D-02
MO Center= -1.1D-01, 1.9D-10, 1.9D-10, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.921122 1 U d 2 49 -0.740685 1 U d 2
52 -0.531735 1 U d 0 47 0.427578 1 U d 0
24 -0.402192 1 U px 21 0.351179 1 U px
91 -0.318335 2 H s 34 -0.311618 1 U d 2
7 0.287797 1 U s 6 -0.255299 1 U s
Vector 49 Occ=0.000000D+00 E= 7.333337D-02
MO Center= -2.7D-02, 3.6D-11, 3.6D-11, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.207599 1 U d -1 46 -0.850811 1 U d -1
31 -0.352358 1 U d -1 41 -0.172421 1 U d -1
56 -0.148484 1 U d -1 36 0.139762 1 U d -1
Vector 50 Occ=0.000000D+00 E= 7.732416D-02
MO Center= -2.9D-02, -9.9D-12, -9.8D-12, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.048386 1 U d 0 47 -0.759305 1 U d 0
54 0.605220 1 U d 2 49 -0.438333 1 U d 2
32 -0.307394 1 U d 0 34 -0.177449 1 U d 2
42 -0.135861 1 U d 0 37 0.127484 1 U d 0
57 -0.126057 1 U d 0 44 -0.078430 1 U d 2
Vector 51 Occ=0.000000D+00 E= 8.227155D-02
MO Center= -1.0D-02, -2.8D-10, 4.8D-12, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.209170 1 U d -2 45 -0.888743 1 U d -2
30 -0.365760 1 U d -2 40 -0.155613 1 U d -2
35 0.153900 1 U d -2 55 -0.143277 1 U d -2
25 0.038987 1 U py 22 -0.027592 1 U py
Vector 52 Occ=0.000000D+00 E= 8.227270D-02
MO Center= -1.0D-02, 4.6D-12, -2.8D-10, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.209169 1 U d 1 48 -0.888746 1 U d 1
33 -0.365762 1 U d 1 43 -0.155614 1 U d 1
38 0.153901 1 U d 1 58 -0.143276 1 U d 1
26 -0.038993 1 U pz 23 0.027596 1 U pz
Vector 53 Occ=0.000000D+00 E= 1.694474D-01
MO Center= -8.8D-02, 9.9D-12, 9.9D-12, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.814001 1 U px 21 -1.343271 1 U px
54 0.760122 1 U d 2 7 0.633789 1 U s
90 -0.570140 2 H s 91 -0.536760 2 H s
52 -0.438864 1 U d 0 6 0.326656 1 U s
80 0.315714 1 U f 3 89 -0.314986 2 H s
Vector 54 Occ=0.000000D+00 E= 2.785503D-01
MO Center= 1.9D-01, 1.6D-12, 4.3D-10, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.728538 1 U f 2 77 -0.651978 1 U f 0
65 -0.230125 1 U f 2 63 0.204196 1 U f 0
97 0.178314 2 H pz 72 -0.166945 1 U f 2
70 0.144352 1 U f 0 53 0.040508 1 U d 1
Vector 55 Occ=0.000000D+00 E= 2.785542D-01
MO Center= 1.9D-01, 4.3D-10, 1.4D-12, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.961535 1 U f -3 60 -0.302339 1 U f -3
67 -0.216344 1 U f -3 96 0.178321 2 H py
76 -0.176878 1 U f -1 62 0.056948 1 U f -1
69 0.043629 1 U f -1 50 -0.040507 1 U d -2
Vector 56 Occ=0.000000D+00 E= 2.903490D-01
MO Center= -1.2D-02, 6.1D-13, 6.1D-13, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.078669 1 U f -2 61 -0.300908 1 U f -2
68 -0.238757 1 U f -2
Vector 57 Occ=0.000000D+00 E= 2.938802D-01
MO Center= -2.1D-02, 2.5D-11, 2.3D-12, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.048645 1 U f -1 62 -0.345825 1 U f -1
69 -0.268959 1 U f -1 74 0.203147 1 U f -3
60 -0.065721 1 U f -3 67 -0.047868 1 U f -3
Vector 58 Occ=0.000000D+00 E= 2.938805D-01
MO Center= -2.1D-02, 2.3D-12, 2.5D-11, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.802656 1 U f 0 79 0.704745 1 U f 2
63 -0.263700 1 U f 0 65 -0.233186 1 U f 2
70 -0.202522 1 U f 0 72 -0.183345 1 U f 2
Vector 59 Occ=0.000000D+00 E= 2.944742D-01
MO Center= -1.1D-02, -2.0D-11, -2.0D-11, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.844282 1 U f 1 80 0.654030 1 U f 3
64 -0.282783 1 U f 1 71 -0.223706 1 U f 1
66 -0.219057 1 U f 3 73 -0.173291 1 U f 3
Vector 60 Occ=0.000000D+00 E= 3.001423D-01
MO Center= 2.2D+00, -4.5D-10, -4.5D-10, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 4.056869 2 H s 91 -2.068968 2 H s
24 -1.600212 1 U px 89 -1.159536 2 H s
6 -1.066374 1 U s 21 0.753658 1 U px
54 -0.663960 1 U d 2 7 0.578739 1 U s
52 0.383341 1 U d 0 80 0.308649 1 U f 3
Vector 61 Occ=0.000000D+00 E= 4.806251D-01
MO Center= -5.3D-02, 3.6D-11, 3.6D-11, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.713097 1 U px 89 -1.663459 2 H s
21 -1.104665 1 U px 80 -1.093147 1 U f 3
6 1.056858 1 U s 78 0.846774 1 U f 1
54 0.569311 1 U d 2 5 -0.524984 1 U s
52 -0.328690 1 U d 0 95 0.251398 2 H px
Vector 62 Occ=0.000000D+00 E= 6.850917D-01
MO Center= 1.5D+00, -6.9D-11, 3.6D-13, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.256108 2 H py 74 -0.712778 1 U f -3
25 -0.414697 1 U py 50 -0.398255 1 U d -2
22 0.266679 1 U py 40 -0.233365 1 U d -2
76 0.183373 1 U f -1 67 0.105845 1 U f -3
45 0.080624 1 U d -2 35 -0.078170 1 U d -2
Vector 63 Occ=0.000000D+00 E= 6.850919D-01
MO Center= 1.5D+00, 3.5D-13, -6.9D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.256108 2 H pz 79 -0.581454 1 U f 2
77 0.451202 1 U f 0 26 -0.414702 1 U pz
53 0.398256 1 U d 1 23 0.266686 1 U pz
43 0.233370 1 U d 1 72 0.087906 1 U f 2
48 -0.080628 1 U d 1 38 0.078172 1 U d 1
Vector 64 Occ=0.000000D+00 E= 8.160849D-01
MO Center= 3.9D-01, 1.8D-11, 1.8D-11, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.597012 1 U s 6 -4.114509 1 U s
4 -4.047152 1 U s 90 2.055915 2 H s
7 1.943483 1 U s 24 -1.894307 1 U px
95 -1.166522 2 H px 91 -0.901749 2 H s
2 -0.826338 1 U s 1 0.796029 1 U s
Vector 65 Occ=0.000000D+00 E= 9.230119D-01
MO Center= -1.9D-02, 1.0D-11, 1.0D-11, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.919071 1 U d -1 46 -1.900091 1 U d -1
36 1.090890 1 U d -1 51 0.729373 1 U d -1
31 -0.446729 1 U d -1 56 -0.037632 1 U d -1
Vector 66 Occ=0.000000D+00 E= 9.307600D-01
MO Center= -1.8D-02, 3.8D-12, 3.8D-12, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.665998 1 U d 0 47 -1.631328 1 U d 0
44 0.961901 1 U d 2 37 0.939523 1 U d 0
49 -0.941898 1 U d 2 52 0.624978 1 U d 0
39 0.542463 1 U d 2 32 -0.379042 1 U d 0
54 0.360834 1 U d 2 34 -0.218858 1 U d 2
Vector 67 Occ=0.000000D+00 E= 9.608833D-01
MO Center= 1.2D-01, 1.2D-10, 6.7D-12, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.924466 1 U d -2 45 -1.917102 1 U d -2
35 1.109516 1 U d -2 50 0.641299 1 U d -2
30 -0.467328 1 U d -2 96 0.305195 2 H py
74 -0.146706 1 U f -3 25 -0.094540 1 U py
22 0.041815 1 U py 76 0.038196 1 U f -1
Vector 68 Occ=0.000000D+00 E= 9.608866D-01
MO Center= 1.2D-01, 6.7D-12, 1.2D-10, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.924465 1 U d 1 48 -1.917103 1 U d 1
38 1.109517 1 U d 1 53 0.641297 1 U d 1
33 -0.467329 1 U d 1 97 -0.305199 2 H pz
79 0.120036 1 U f 2 26 0.094539 1 U pz
77 -0.092592 1 U f 0 23 -0.041811 1 U pz
Vector 69 Occ=0.000000D+00 E= 9.919821D-01
MO Center= 3.0D-01, -1.3D-10, -1.3D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -1.567355 1 U s 4 1.519494 1 U s
44 -1.451465 1 U d 2 49 1.295980 1 U d 2
90 1.003424 2 H s 42 0.838036 1 U d 0
39 -0.789571 1 U d 2 47 -0.748266 1 U d 0
89 -0.615257 2 H s 54 -0.562180 1 U d 2
Vector 70 Occ=0.000000D+00 E= 1.110467D+00
MO Center= 9.8D-01, 7.0D-11, 7.0D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.763515 1 U px 4 -2.423385 1 U s
90 -2.130371 2 H s 49 2.054383 1 U d 2
5 1.871494 1 U s 95 1.781645 2 H px
21 -1.409303 1 U px 47 -1.186103 1 U d 0
6 1.131599 1 U s 44 -1.127760 1 U d 2
Vector 71 Occ=0.000000D+00 E= 1.491886D+00
MO Center= -2.0D-02, 9.7D-14, -1.2D-12, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 4.428096 1 U py 22 -3.729005 1 U py
16 -1.821045 1 U py 25 1.344188 1 U py
10 0.289968 1 U py 67 0.129326 1 U f -3
60 -0.079182 1 U f -3 96 -0.052276 2 H py
28 -0.042689 1 U py 74 -0.042375 1 U f -3
Vector 72 Occ=0.000000D+00 E= 1.491891D+00
MO Center= -2.0D-02, -1.2D-12, 1.0D-13, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.428103 1 U pz 23 -3.729014 1 U pz
17 -1.821046 1 U pz 26 1.344194 1 U pz
11 0.289969 1 U pz 72 0.102451 1 U f 2
70 -0.084184 1 U f 0 65 -0.062424 1 U f 2
97 -0.052278 2 H pz 63 0.051775 1 U f 0
Vector 73 Occ=0.000000D+00 E= 1.636204D+00
MO Center= 4.8D-02, -4.4D-11, -4.4D-11, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 4.156096 1 U px 21 -3.822303 1 U px
24 1.965704 1 U px 15 -1.676538 1 U px
90 -0.681499 2 H s 73 -0.474325 1 U f 3
6 0.433122 1 U s 71 0.367386 1 U f 1
66 0.313834 1 U f 3 54 0.277865 1 U d 2
Vector 74 Occ=0.000000D+00 E= 1.662550D+00
MO Center= -2.1D-02, 1.6D-12, 1.7D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.392836 1 U f -2 61 -0.868352 1 U f -2
75 -0.655701 1 U f -2
Vector 75 Occ=0.000000D+00 E= 1.663393D+00
MO Center= -2.3D-02, 4.7D-12, 2.7D-12, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.229787 1 U f -1 62 -0.788607 1 U f -1
67 0.639209 1 U f -3 76 -0.575886 1 U f -1
60 -0.398135 1 U f -3 74 -0.319830 1 U f -3
19 -0.112662 1 U py 22 0.098262 1 U py
16 0.046456 1 U py 25 -0.041484 1 U py
Vector 76 Occ=0.000000D+00 E= 1.663397D+00
MO Center= -2.3D-02, 2.8D-12, 4.7D-12, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.258297 1 U f 0 63 -0.797596 1 U f 0
77 -0.605433 1 U f 0 72 0.581076 1 U f 2
65 -0.379815 1 U f 2 79 -0.259566 1 U f 2
20 0.112411 1 U pz 23 -0.098039 1 U pz
17 -0.046353 1 U pz 26 0.041394 1 U pz
Vector 77 Occ=0.000000D+00 E= 1.683773D+00
MO Center= -4.2D-02, -1.0D-10, 3.3D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.250989 1 U f -3 60 -0.767970 1 U f -3
74 -0.659875 1 U f -3 69 -0.637290 1 U f -1
19 -0.441881 1 U py 62 0.402749 1 U f -1
22 0.400588 1 U py 76 0.316865 1 U f -1
16 0.183686 1 U py 25 -0.176475 1 U py
Vector 78 Occ=0.000000D+00 E= 1.683773D+00
MO Center= -4.2D-02, 3.2D-12, -1.0D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.269765 1 U f 2 65 -0.788601 1 U f 2
79 -0.654535 1 U f 2 70 -0.599015 1 U f 0
20 -0.441861 1 U pz 23 0.400570 1 U pz
63 0.360679 1 U f 0 77 0.327773 1 U f 0
17 0.183678 1 U pz 26 -0.176469 1 U pz
Vector 79 Occ=0.000000D+00 E= 1.691256D+00
MO Center= -2.0D-02, 1.2D-11, 1.2D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.094995 1 U f 1 73 0.848172 1 U f 3
64 -0.698118 1 U f 1 66 -0.540756 1 U f 3
78 -0.511712 1 U f 1 80 -0.396368 1 U f 3
Vector 80 Occ=0.000000D+00 E= 1.789921D+00
MO Center= 2.3D-01, 9.0D-11, 9.0D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 2.027212 1 U px 21 -1.862616 1 U px
73 0.989754 1 U f 3 15 -0.801444 1 U px
71 -0.766666 1 U f 1 24 0.718139 1 U px
66 -0.600435 1 U f 3 89 -0.601157 2 H s
80 -0.522817 1 U f 3 64 0.465098 1 U f 1
Vector 81 Occ=0.000000D+00 E= 2.431409D+00
MO Center= 1.8D+00, -1.2D-11, -1.2D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.842302 2 H s 88 -1.639442 2 H s
90 -1.290739 2 H s 18 0.848137 1 U px
49 -0.718352 1 U d 2 95 -0.664140 2 H px
4 0.608141 1 U s 91 0.580974 2 H s
21 -0.538635 1 U px 24 -0.463136 1 U px
Vector 82 Occ=0.000000D+00 E= 3.631976D+00
MO Center= 2.0D+00, 1.5D-11, -1.3D-12, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.254599 2 H py 96 -0.826368 2 H py
74 0.181891 1 U f -3 25 0.170047 1 U py
22 -0.134033 1 U py 35 -0.129087 1 U d -2
30 0.121649 1 U d -2 50 0.121936 1 U d -2
45 0.080518 1 U d -2 19 0.057146 1 U py
Vector 83 Occ=0.000000D+00 E= 3.631977D+00
MO Center= 2.0D+00, -1.3D-12, 1.5D-11, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.254599 2 H pz 97 -0.826369 2 H pz
26 0.170047 1 U pz 79 0.148463 1 U f 2
23 -0.134033 1 U pz 38 0.129086 1 U d 1
33 -0.121648 1 U d 1 53 -0.121936 1 U d 1
77 -0.115077 1 U f 0 48 -0.080519 1 U d 1
Vector 84 Occ=0.000000D+00 E= 3.822111D+00
MO Center= 2.0D+00, -2.5D-11, -2.5D-11, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.443871 2 H px 92 -1.335356 2 H px
24 1.264262 1 U px 90 -1.177336 2 H s
6 1.106825 1 U s 39 0.867155 1 U d 2
34 -0.796464 1 U d 2 37 -0.500649 1 U d 0
32 0.459835 1 U d 0 89 -0.441648 2 H s
Vector 85 Occ=0.000000D+00 E= 4.565153D+00
MO Center= -2.1D-02, 2.1D-12, 2.1D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -11.791078 1 U d -1 31 10.910200 1 U d -1
41 -2.489173 1 U d -1 46 1.100556 1 U d -1
51 -0.315046 1 U d -1
Vector 86 Occ=0.000000D+00 E= 4.569483D+00
MO Center= -2.1D-02, 2.1D-12, 2.1D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -10.211926 1 U d 0 32 9.448828 1 U d 0
39 -5.896131 1 U d 2 34 5.455536 1 U d 2
42 -2.155623 1 U d 0 44 -1.244607 1 U d 2
47 0.954080 1 U d 0 49 0.550868 1 U d 2
52 -0.273205 1 U d 0 54 -0.157741 1 U d 2
Vector 87 Occ=0.000000D+00 E= 4.606797D+00
MO Center= -1.2D-02, 1.4D-10, 3.3D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -11.808916 1 U d -2 30 10.924605 1 U d -2
40 -2.499745 1 U d -2 45 1.114564 1 U d -2
50 -0.305564 1 U d -2 96 -0.045379 2 H py
74 0.029879 1 U f -3 22 -0.025055 1 U py
Vector 88 Occ=0.000000D+00 E= 4.606797D+00
MO Center= -1.2D-02, 5.9D-13, 1.4D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -11.808916 1 U d 1 33 10.924605 1 U d 1
43 -2.499745 1 U d 1 48 1.114563 1 U d 1
53 -0.305564 1 U d 1 97 0.045379 2 H pz
23 0.025056 1 U pz
Vector 89 Occ=0.000000D+00 E= 4.653425D+00
MO Center= -1.1D-02, -9.2D-11, -9.2D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -10.299009 1 U d 2 34 9.517664 1 U d 2
37 5.946408 1 U d 0 32 -5.495277 1 U d 0
44 -2.240764 1 U d 2 42 1.293764 1 U d 0
49 1.144156 1 U d 2 47 -0.660605 1 U d 0
6 0.314462 1 U s 24 0.298227 1 U px
Vector 90 Occ=0.000000D+00 E= 6.717905D+00
MO Center= -2.2D-02, 5.2D-12, 3.8D-13, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.709448 1 U py 10 6.234872 1 U py
19 -5.862120 1 U py 13 -3.145851 1 U py
22 2.509650 1 U py 25 -0.666965 1 U py
35 0.034872 1 U d -2 30 -0.031715 1 U d -2
96 0.031405 2 H py
Vector 91 Occ=0.000000D+00 E= 6.717908D+00
MO Center= -2.2D-02, 3.8D-13, 5.2D-12, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 6.709448 1 U pz 11 6.234873 1 U pz
20 -5.862122 1 U pz 14 -3.145852 1 U pz
23 2.509651 1 U pz 26 -0.666965 1 U pz
38 -0.034873 1 U d 1 33 0.031715 1 U d 1
97 0.031405 2 H pz
Vector 92 Occ=0.000000D+00 E= 6.905024D+00
MO Center= -8.4D-03, 8.1D-12, 8.1D-12, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.875021 1 U px 9 6.333063 1 U px
18 -6.218131 1 U px 12 -3.228321 1 U px
21 2.951309 1 U px 24 -1.119718 1 U px
90 0.496205 2 H s 6 -0.227824 1 U s
54 -0.174040 1 U d 2 5 0.123023 1 U s
Vector 93 Occ=0.000000D+00 E= 2.781052D+01
MO Center= -2.2D-02, -3.9D-12, 1.3D-14, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.149831 1 U py 16 6.864095 1 U py
10 -6.163386 1 U py 19 -4.172255 1 U py
22 1.515862 1 U py 25 -0.392359 1 U py
Vector 94 Occ=0.000000D+00 E= 2.781053D+01
MO Center= -2.2D-02, 1.9D-14, -3.9D-12, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.149831 1 U pz 17 6.864096 1 U pz
11 -6.163385 1 U pz 20 -4.172256 1 U pz
23 1.515862 1 U pz 26 -0.392359 1 U pz
Vector 95 Occ=0.000000D+00 E= 2.804915D+01
MO Center= -1.9D-02, 3.7D-13, 3.7D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.129593 1 U px 15 7.069204 1 U px
9 -6.072495 1 U px 18 -4.448194 1 U px
21 1.789825 1 U px 24 -0.648643 1 U px
90 0.271463 2 H s 6 -0.119915 1 U s
54 -0.100613 1 U d 2 5 0.069423 1 U s
Vector 96 Occ=0.000000D+00 E= 8.712794D+01
MO Center= -2.2D-02, -4.7D-14, -5.0D-14, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 4.064704 1 U s 1 -2.187011 1 U s
2 1.482377 1 U s 4 -1.082715 1 U s
5 0.723101 1 U s 6 -0.259450 1 U s
7 0.141625 1 U s 95 0.040887 2 H px
89 -0.038604 2 H s 49 0.029679 1 U d 2
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.239534D+01
MO Center= -2.2D-02, -8.3D-13, -8.3D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.982732 1 U s 2 -0.063735 1 U s
1 -0.052247 1 U s
Vector 2 Occ=1.000000D+00 E=-7.829732D+00
MO Center= -2.2D-02, -6.3D-13, -9.6D-13, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.600014 1 U pz 17 -0.356034 1 U pz
20 -0.076846 1 U pz
Vector 3 Occ=1.000000D+00 E=-7.829731D+00
MO Center= -2.2D-02, -9.5D-13, -6.3D-13, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.600014 1 U py 16 -0.356034 1 U py
19 -0.076846 1 U py
Vector 4 Occ=1.000000D+00 E=-7.755062D+00
MO Center= -2.2D-02, -5.3D-13, -5.3D-13, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.596006 1 U px 15 -0.353655 1 U px
18 -0.077106 1 U px
Vector 5 Occ=1.000000D+00 E=-4.147362D+00
MO Center= -2.2D-02, -1.2D-13, -1.2D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.879564 1 U d 0 39 0.507811 1 U d 2
42 -0.028599 1 U d 0 32 -0.028431 1 U d 0
Vector 6 Occ=1.000000D+00 E=-4.134856D+00
MO Center= -2.2D-02, -4.9D-13, -4.9D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.011648 1 U d -1 41 -0.033999 1 U d -1
31 -0.029212 1 U d -1
Vector 7 Occ=1.000000D+00 E=-4.078985D+00
MO Center= -2.2D-02, -8.1D-13, -5.0D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.000840 1 U d -2 40 -0.036538 1 U d -2
Vector 8 Occ=1.000000D+00 E=-4.078985D+00
MO Center= -2.2D-02, -5.0D-13, -8.1D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.000840 1 U d 1 43 -0.036538 1 U d 1
Vector 9 Occ=1.000000D+00 E=-4.071753D+00
MO Center= -2.2D-02, -6.8D-15, -6.8D-15, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.864436 1 U d 2 37 -0.499077 1 U d 0
4 0.031192 1 U s 44 -0.031133 1 U d 2
Vector 10 Occ=1.000000D+00 E=-2.204960D+00
MO Center= -2.6D-02, -9.0D-12, -9.0D-12, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.041063 1 U s 1 -0.556367 1 U s
2 0.524535 1 U s 5 0.466109 1 U s
3 -0.061334 1 U s 34 -0.051000 1 U d 2
39 0.033107 1 U d 2 32 0.029445 1 U d 0
Vector 11 Occ=1.000000D+00 E=-1.211044D+00
MO Center= -2.9D-02, 5.5D-12, -9.5D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.667707 1 U py 10 0.486059 1 U py
19 0.464693 1 U py 16 -0.257191 1 U py
25 0.147770 1 U py
Vector 12 Occ=1.000000D+00 E=-1.211040D+00
MO Center= -2.9D-02, -9.5D-12, 5.6D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.667705 1 U pz 11 0.486060 1 U pz
20 0.464699 1 U pz 17 -0.257194 1 U pz
26 0.147768 1 U pz
Vector 13 Occ=1.000000D+00 E=-1.163578D+00
MO Center= -8.6D-03, -8.0D-12, -8.0D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.668084 1 U px 9 0.474386 1 U px
18 0.424898 1 U px 15 -0.241279 1 U px
24 0.158533 1 U px 89 0.031035 2 H s
Vector 14 Occ=1.000000D+00 E=-4.982725D-01
MO Center= 1.4D+00, 2.4D-11, 2.4D-11, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.512890 1 U s 4 -0.304483 1 U s
89 0.302234 2 H s 5 -0.266976 1 U s
90 0.253399 2 H s 88 0.178471 2 H s
21 -0.170569 1 U px 49 0.160585 1 U d 2
1 0.144497 1 U s 2 -0.130052 1 U s
Vector 15 Occ=0.000000D+00 E=-3.166031D-01
MO Center= 4.8D-03, -2.0D-11, -2.0D-11, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.625679 1 U s 7 0.536862 1 U s
5 -0.463939 1 U s 54 -0.303169 1 U d 2
4 -0.233970 1 U s 21 0.185102 1 U px
52 0.175063 1 U d 0 49 -0.160328 1 U d 2
91 -0.155204 2 H s 1 0.144125 1 U s
Vector 16 Occ=0.000000D+00 E=-2.646590D-01
MO Center= -8.0D-02, -5.4D-11, -5.4D-11, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.570393 1 U d 0 54 0.329296 1 U d 2
47 0.277127 1 U d 0 32 0.179247 1 U d 0
42 0.175302 1 U d 0 49 0.160013 1 U d 2
34 0.103489 1 U d 2 44 0.101214 1 U d 2
78 0.031470 1 U f 1
Vector 17 Occ=0.000000D+00 E=-2.626048D-01
MO Center= -7.6D-02, -3.3D-11, -3.3D-11, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.670834 1 U d -1 46 0.310892 1 U d -1
31 0.204126 1 U d -1 41 0.197043 1 U d -1
75 -0.037981 1 U f -2
Vector 18 Occ=0.000000D+00 E=-2.217945D-01
MO Center= -1.9D-01, 3.7D-10, -2.8D-11, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.586556 1 U d -2 45 0.390291 1 U d -2
30 0.218645 1 U d -2 40 0.200281 1 U d -2
25 -0.118890 1 U py 22 0.118142 1 U py
60 -0.034089 1 U f -3 10 0.032813 1 U py
74 -0.030789 1 U f -3
Vector 19 Occ=0.000000D+00 E=-2.217922D-01
MO Center= -1.9D-01, -2.8D-11, 3.7D-10, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.586570 1 U d 1 48 0.390276 1 U d 1
33 0.218642 1 U d 1 43 0.200281 1 U d 1
26 0.118897 1 U pz 23 -0.118149 1 U pz
11 -0.032814 1 U pz 65 0.027757 1 U f 2
79 0.025567 1 U f 2
Vector 20 Occ=0.000000D+00 E=-2.034007D-01
MO Center= -1.3D+00, -3.2D-10, -3.2D-10, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.867118 1 U s 54 0.657873 1 U d 2
90 -0.627335 2 H s 91 -0.536514 2 H s
52 -0.379826 1 U d 0 21 0.349408 1 U px
6 0.191750 1 U s 9 0.154200 1 U px
5 -0.143475 1 U s 49 0.139742 1 U d 2
Vector 21 Occ=0.000000D+00 E=-1.876953D-01
MO Center= -2.2D-02, 2.8D-11, 2.5D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.539374 1 U f 0 65 0.403757 1 U f 2
77 0.245450 1 U f 0 70 0.241405 1 U f 0
79 0.187973 1 U f 2 72 0.179294 1 U f 2
Vector 22 Occ=0.000000D+00 E=-1.876953D-01
MO Center= -2.2D-02, 2.5D-11, 2.8D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.649495 1 U f -1 76 0.298913 1 U f -1
69 0.289573 1 U f -1 60 0.179164 1 U f -3
67 0.081057 1 U f -3 74 0.078932 1 U f -3
Vector 23 Occ=0.000000D+00 E=-1.491192D-01
MO Center= 1.0D-02, 8.6D-12, 8.6D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.528075 1 U f 1 66 0.409083 1 U f 3
71 0.247211 1 U f 1 78 0.235716 1 U f 1
73 0.191508 1 U f 3 80 0.182606 1 U f 3
52 -0.038083 1 U d 0
Vector 24 Occ=0.000000D+00 E=-1.390254D-01
MO Center= 7.0D-03, 1.9D-11, 1.9D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.663320 1 U f -2 68 0.312821 1 U f -2
75 0.305578 1 U f -2 51 0.039115 1 U d -1
Vector 25 Occ=0.000000D+00 E=-1.319749D-01
MO Center= 3.2D-01, -3.2D-10, -3.2D-10, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 0.803981 2 H s 7 -0.562622 1 U s
66 0.451972 1 U f 3 64 -0.350142 1 U f 1
80 0.255922 1 U f 3 21 -0.209520 1 U px
73 0.206766 1 U f 3 78 -0.198256 1 U f 1
90 -0.179294 2 H s 6 0.160165 1 U s
Vector 26 Occ=0.000000D+00 E=-1.257671D-01
MO Center= 1.1D-02, 2.8D-10, 6.4D-12, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.622749 1 U f -3 74 0.328371 1 U f -3
67 0.285874 1 U f -3 22 0.221168 1 U py
25 -0.181468 1 U py 62 -0.169918 1 U f -1
76 -0.092471 1 U f -1 69 -0.077096 1 U f -1
19 -0.066992 1 U py 50 0.056184 1 U d -2
Vector 27 Occ=0.000000D+00 E=-1.257663D-01
MO Center= 1.1D-02, 7.0D-12, 2.8D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.515681 1 U f 2 63 -0.388270 1 U f 0
79 0.274193 1 U f 2 72 0.236006 1 U f 2
23 0.221262 1 U pz 77 -0.202986 1 U f 0
26 -0.181563 1 U pz 70 -0.178784 1 U f 0
20 -0.067020 1 U pz 53 -0.056187 1 U d 1
Vector 28 Occ=0.000000D+00 E=-1.022360D-01
MO Center= 2.4D-02, 4.0D-11, 2.9D-10, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -1.357527 1 U pz 23 1.303787 1 U pz
29 -0.529607 1 U pz 11 0.326190 1 U pz
20 -0.295587 1 U pz 17 0.157044 1 U pz
65 -0.080742 1 U f 2 72 -0.068524 1 U f 2
14 -0.067101 1 U pz 79 0.063410 1 U f 2
Vector 29 Occ=0.000000D+00 E=-1.022339D-01
MO Center= 2.4D-02, 2.9D-10, 4.0D-11, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -1.357507 1 U py 22 1.303764 1 U py
28 -0.529634 1 U py 10 0.326186 1 U py
19 -0.295567 1 U py 16 0.157032 1 U py
60 -0.091502 1 U f -3 74 0.081387 1 U f -3
67 -0.080116 1 U f -3 13 -0.067099 1 U py
Vector 30 Occ=0.000000D+00 E=-8.901723D-02
MO Center= 1.5D-01, -3.7D-10, -3.7D-10, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.956600 1 U s 7 -1.343758 1 U s
5 -0.576229 1 U s 8 -0.543954 1 U s
4 -0.226259 1 U s 1 0.144322 1 U s
49 -0.130459 1 U d 2 2 -0.118189 1 U s
24 -0.112104 1 U px 90 0.106744 2 H s
Vector 31 Occ=0.000000D+00 E=-5.802542D-02
MO Center= 7.9D-01, 4.1D-10, 4.1D-10, r^2= 5.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.843943 1 U px 90 -0.841686 2 H s
91 0.653178 2 H s 6 0.637364 1 U s
7 -0.442123 1 U s 54 0.360768 1 U d 2
52 -0.208306 1 U d 0 5 -0.202229 1 U s
21 0.168811 1 U px 66 -0.125583 1 U f 3
Vector 32 Occ=0.000000D+00 E=-4.883414D-02
MO Center= -3.2D+00, -1.3D-10, -1.3D-10, r^2= 6.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.504627 1 U s 6 -1.257250 1 U s
91 -0.876719 2 H s 59 -0.636821 1 U d 2
90 0.602784 2 H s 8 -0.390579 1 U s
54 -0.382413 1 U d 2 57 0.367746 1 U d 0
27 0.364207 1 U px 5 0.326652 1 U s
Vector 33 Occ=0.000000D+00 E=-4.622953D-02
MO Center= -3.9D-01, 6.7D-10, 6.7D-10, r^2= 7.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.758262 1 U d 0 59 0.437888 1 U d 2
47 -0.421937 1 U d 0 52 0.380911 1 U d 0
49 -0.243618 1 U d 2 54 0.219952 1 U d 2
32 -0.190686 1 U d 0 34 -0.110097 1 U d 2
37 0.102746 1 U d 0 39 0.059321 1 U d 2
Vector 34 Occ=0.000000D+00 E=-4.565899D-02
MO Center= -4.2D-01, -1.5D-09, -1.5D-09, r^2= 8.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.892442 1 U d -1 46 -0.455262 1 U d -1
51 0.399087 1 U d -1 31 -0.206234 1 U d -1
36 0.111366 1 U d -1 82 -0.058801 1 U f -2
41 -0.034813 1 U d -1
Vector 35 Occ=0.000000D+00 E=-4.386893D-02
MO Center= -3.6D+00, 7.0D-10, -9.8D-10, r^2= 6.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.815389 1 U d 1 26 -0.598176 1 U pz
23 0.544263 1 U pz 29 0.465968 1 U pz
11 0.134013 1 U pz 48 -0.129630 1 U d 1
20 -0.114809 1 U pz 53 0.088085 1 U d 1
86 0.071301 1 U f 2 33 -0.061160 1 U d 1
Vector 36 Occ=0.000000D+00 E=-4.386876D-02
MO Center= -3.6D+00, -9.8D-10, 7.0D-10, r^2= 6.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.815509 1 U d -2 25 0.598011 1 U py
22 -0.544110 1 U py 28 -0.465803 1 U py
10 -0.133977 1 U py 45 -0.129646 1 U d -2
19 0.114770 1 U py 50 0.088096 1 U d -2
81 -0.086890 1 U f -3 30 -0.061166 1 U d -2
Vector 37 Occ=0.000000D+00 E=-4.178107D-02
MO Center= 2.8D+00, 8.6D-10, 6.4D-10, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -0.859141 1 U pz 23 0.782162 1 U pz
29 0.712799 1 U pz 58 -0.545855 1 U d 1
11 0.191040 1 U pz 20 -0.170281 1 U pz
48 0.092069 1 U d 1 17 0.089588 1 U pz
53 -0.055169 1 U d 1 79 0.052040 1 U f 2
Vector 38 Occ=0.000000D+00 E=-4.178062D-02
MO Center= 2.8D+00, 6.4D-10, 8.6D-10, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -0.859303 1 U py 22 0.782306 1 U py
28 0.712889 1 U py 55 0.545677 1 U d -2
10 0.191077 1 U py 19 -0.170303 1 U py
45 -0.092041 1 U d -2 16 0.089599 1 U py
74 0.064842 1 U f -3 50 0.055152 1 U d -2
Vector 39 Occ=0.000000D+00 E=-3.625153D-02
MO Center= -6.1D-01, -6.2D-10, -6.2D-10, r^2= 6.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.436076 1 U s 6 -2.200325 1 U s
8 -1.093216 1 U s 5 0.554128 1 U s
59 0.412887 1 U d 2 57 -0.238442 1 U d 0
54 -0.188597 1 U d 2 91 -0.187269 2 H s
4 0.147799 1 U s 49 0.144364 1 U d 2
Vector 40 Occ=0.000000D+00 E=-2.883966D-02
MO Center= 2.6D-01, -5.0D-11, -5.3D-11, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.786811 1 U f 1 87 0.613970 1 U f 3
47 0.045504 1 U d 0 52 -0.045144 1 U d 0
57 -0.031932 1 U d 0 49 0.026278 1 U d 2
54 -0.026137 1 U d 2
Vector 41 Occ=0.000000D+00 E=-2.882938D-02
MO Center= 3.1D-01, -9.6D-11, -9.9D-11, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.998031 1 U f -2 46 -0.045352 1 U d -1
56 0.044073 1 U d -1 51 0.043668 1 U d -1
Vector 42 Occ=0.000000D+00 E=-2.882410D-02
MO Center= 7.4D-01, -2.8D-10, -2.7D-10, r^2= 1.2D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.782787 1 U f 3 85 -0.610875 1 U f 1
7 -0.151769 1 U s 6 0.149534 1 U s
8 0.098219 1 U s 91 -0.071801 2 H s
59 -0.064481 1 U d 2 90 0.048799 2 H s
57 0.037383 1 U d 0 5 -0.034930 1 U s
Vector 43 Occ=0.000000D+00 E=-2.880045D-02
MO Center= 4.2D-01, 1.9D-10, 8.2D-11, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.898353 1 U f -3 83 0.433565 1 U f -1
55 0.062260 1 U d -2 25 0.033319 1 U py
22 -0.030432 1 U py
Vector 44 Occ=0.000000D+00 E=-2.880035D-02
MO Center= 4.1D-01, 8.0D-11, 1.9D-10, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.976073 1 U f 0 86 -0.205699 1 U f 2
58 0.062170 1 U d 1 26 -0.033279 1 U pz
23 0.030396 1 U pz
Vector 45 Occ=0.000000D+00 E=-2.878200D-02
MO Center= 2.9D-01, 3.5D-11, 6.2D-11, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.975865 1 U f 2 84 0.209811 1 U f 0
58 -0.052494 1 U d 1 26 0.029015 1 U pz
23 -0.026407 1 U pz
Vector 46 Occ=0.000000D+00 E=-2.878198D-02
MO Center= 2.9D-01, 6.2D-11, 3.5D-11, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.900712 1 U f -1 81 -0.430191 1 U f -3
55 -0.052386 1 U d -2 25 -0.028969 1 U py
22 0.026365 1 U py
Vector 47 Occ=0.000000D+00 E=-1.947163D-02
MO Center= 4.2D+00, 1.9D-10, 1.9D-10, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.204337 2 H s 90 -1.580837 2 H s
54 0.670539 1 U d 2 7 -0.615432 1 U s
27 -0.555991 1 U px 8 -0.508277 1 U s
59 -0.428927 1 U d 2 52 -0.387719 1 U d 0
6 0.262194 1 U s 57 0.247929 1 U d 0
Vector 48 Occ=0.000000D+00 E=-1.819920D-02
MO Center= 6.3D-02, 5.0D-11, 5.0D-11, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -0.902310 1 U d 0 47 0.853028 1 U d 0
54 -0.521406 1 U d 2 49 0.492614 1 U d 2
57 0.424891 1 U d 0 32 0.374135 1 U d 0
59 0.245590 1 U d 2 34 0.216054 1 U d 2
37 -0.204701 1 U d 0 39 -0.118205 1 U d 2
Vector 49 Occ=0.000000D+00 E=-1.614371D-02
MO Center= 3.3D-02, -1.5D-10, -1.5D-10, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -1.052193 1 U d -1 46 1.009893 1 U d -1
56 0.458838 1 U d -1 31 0.442967 1 U d -1
36 -0.243064 1 U d -1 41 0.070428 1 U d -1
Vector 50 Occ=0.000000D+00 E= 3.523125D-02
MO Center= -3.4D-01, 1.9D-08, 1.9D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.562034 1 U s 91 -1.369163 2 H s
6 -1.070030 1 U s 49 -0.859972 1 U d 2
54 0.737204 1 U d 2 90 0.673830 2 H s
47 0.496491 1 U d 0 52 -0.425602 1 U d 0
34 -0.361194 1 U d 2 5 0.325115 1 U s
Vector 51 Occ=0.000000D+00 E= 3.573261D-02
MO Center= -5.0D-02, 4.7D-12, -1.9D-08, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.171798 1 U d 1 48 -1.054085 1 U d 1
33 -0.447247 1 U d 1 38 0.240338 1 U d 1
58 -0.198416 1 U d 1 43 -0.076286 1 U d 1
26 -0.058158 1 U pz 23 0.041196 1 U pz
97 0.040153 2 H pz
Vector 52 Occ=0.000000D+00 E= 3.573390D-02
MO Center= -5.0D-02, -1.9D-08, 4.3D-12, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.171804 1 U d -2 45 -1.054077 1 U d -2
30 -0.447241 1 U d -2 35 0.240333 1 U d -2
55 -0.198415 1 U d -2 40 -0.076288 1 U d -2
25 0.058160 1 U py 22 -0.041197 1 U py
96 -0.040151 2 H py
Vector 53 Occ=0.000000D+00 E= 1.514095D-01
MO Center= 3.3D-01, 8.2D-12, 8.2D-12, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.854040 1 U px 21 -1.428161 1 U px
90 -0.774468 2 H s 7 0.530790 1 U s
54 0.505052 1 U d 2 80 0.360394 1 U f 3
6 0.338140 1 U s 91 -0.333144 2 H s
9 -0.321723 1 U px 18 0.294228 1 U px
Vector 54 Occ=0.000000D+00 E= 2.126591D-01
MO Center= -2.2D-02, -3.7D-13, -2.1D-13, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.042322 1 U f -1 62 -0.356242 1 U f -1
69 -0.352343 1 U f -1 74 0.266786 1 U f -3
60 -0.088721 1 U f -3 67 -0.089084 1 U f -3
Vector 55 Occ=0.000000D+00 E= 2.126592D-01
MO Center= -2.2D-02, -2.0D-13, -3.8D-13, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.849250 1 U f 0 79 0.660594 1 U f 2
63 -0.288312 1 U f 0 70 -0.286212 1 U f 0
65 -0.227279 1 U f 2 72 -0.223974 1 U f 2
Vector 56 Occ=0.000000D+00 E= 2.744938D-01
MO Center= 1.7D-01, -1.0D-12, 4.9D-10, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.768784 1 U f 2 77 -0.600591 1 U f 0
65 -0.306927 1 U f 2 72 -0.269252 1 U f 2
63 0.237468 1 U f 0 70 0.209686 1 U f 0
97 0.146182 2 H pz 26 0.121202 1 U pz
23 -0.095158 1 U pz 48 0.049629 1 U d 1
Vector 57 Occ=0.000000D+00 E= 2.744959D-01
MO Center= 1.7D-01, 4.9D-10, -1.0D-12, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.945611 1 U f -3 60 -0.375697 1 U f -3
67 -0.330657 1 U f -3 76 -0.239910 1 U f -1
96 0.146185 2 H py 25 0.121183 1 U py
62 0.097200 1 U f -1 22 -0.095148 1 U py
69 0.084432 1 U f -1 45 -0.049626 1 U d -2
Vector 58 Occ=0.000000D+00 E= 2.783038D-01
MO Center= 5.6D-03, 3.3D-12, 3.3D-12, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.843264 1 U f 1 80 0.653163 1 U f 3
64 -0.299690 1 U f 1 71 -0.268130 1 U f 1
66 -0.232137 1 U f 3 73 -0.207685 1 U f 3
52 -0.032375 1 U d 0
Vector 59 Occ=0.000000D+00 E= 2.808243D-01
MO Center= 5.2D-03, -3.2D-12, -3.2D-12, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.067082 1 U f -2 61 -0.380215 1 U f -2
68 -0.347871 1 U f -2 51 0.037557 1 U d -1
Vector 60 Occ=0.000000D+00 E= 3.036653D-01
MO Center= 2.2D+00, -4.9D-10, -4.9D-10, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.975753 2 H s 91 -2.049247 2 H s
24 -1.577895 1 U px 6 -1.123730 1 U s
89 -1.120637 2 H s 21 0.754555 1 U px
7 0.645638 1 U s 54 -0.611613 1 U d 2
80 0.364666 1 U f 3 52 0.353115 1 U d 0
Vector 61 Occ=0.000000D+00 E= 4.523023D-01
MO Center= 3.9D-02, 3.2D-11, 3.2D-11, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.806327 1 U px 89 -1.746877 2 H s
21 -1.194186 1 U px 6 1.099528 1 U s
80 -1.094542 1 U f 3 78 0.847815 1 U f 1
5 -0.542387 1 U s 54 0.501093 1 U d 2
49 0.327989 1 U d 2 52 -0.289302 1 U d 0
Vector 62 Occ=0.000000D+00 E= 6.741172D-01
MO Center= 1.5D+00, 4.8D-13, -4.7D-11, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.254171 2 H pz 79 -0.566513 1 U f 2
26 -0.443280 1 U pz 77 0.439486 1 U f 0
53 0.379798 1 U d 1 43 0.280578 1 U d 1
23 0.268463 1 U pz 38 0.127063 1 U d 1
72 0.109369 1 U f 2 48 -0.092788 1 U d 1
Vector 63 Occ=0.000000D+00 E= 6.741174D-01
MO Center= 1.5D+00, -4.7D-11, 4.4D-13, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.254172 2 H py 74 -0.694365 1 U f -3
25 -0.443277 1 U py 50 -0.379799 1 U d -2
40 -0.280574 1 U d -2 22 0.268463 1 U py
76 0.178735 1 U f -1 67 0.134422 1 U f -3
35 -0.127061 1 U d -2 45 0.092787 1 U d -2
Vector 64 Occ=0.000000D+00 E= 8.260387D-01
MO Center= 4.3D-01, 3.4D-12, 3.4D-12, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.497575 1 U s 4 -3.997139 1 U s
6 -4.016183 1 U s 90 2.062378 2 H s
7 1.900834 1 U s 24 -1.905673 1 U px
95 -1.180850 2 H px 91 -0.890420 2 H s
2 -0.821509 1 U s 1 0.792715 1 U s
Vector 65 Occ=0.000000D+00 E= 8.902911D-01
MO Center= -2.0D-02, 7.9D-12, 7.9D-12, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.696032 1 U d 0 47 -1.589858 1 U d 0
37 1.043169 1 U d 0 44 0.979144 1 U d 2
49 -0.917819 1 U d 2 39 0.602227 1 U d 2
52 0.565720 1 U d 0 32 -0.462011 1 U d 0
54 0.326617 1 U d 2 34 -0.266713 1 U d 2
Vector 66 Occ=0.000000D+00 E= 8.932616D-01
MO Center= -2.0D-02, 4.1D-12, 4.0D-12, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.961286 1 U d -1 46 -1.833232 1 U d -1
36 1.214775 1 U d -1 51 0.651991 1 U d -1
31 -0.541839 1 U d -1 56 -0.034787 1 U d -1
Vector 67 Occ=0.000000D+00 E= 9.634119D-01
MO Center= 1.4D-01, 9.5D-11, 5.0D-12, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.947508 1 U d -2 45 -1.868814 1 U d -2
35 1.192842 1 U d -2 50 0.578272 1 U d -2
30 -0.532929 1 U d -2 96 0.330062 2 H py
74 -0.164265 1 U f -3 25 -0.095944 1 U py
19 0.068259 1 U py 76 0.042389 1 U f -1
Vector 68 Occ=0.000000D+00 E= 9.634120D-01
MO Center= 1.4D-01, 5.5D-12, 9.5D-11, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.947508 1 U d 1 48 -1.868813 1 U d 1
38 1.192845 1 U d 1 53 0.578270 1 U d 1
33 -0.532931 1 U d 1 97 -0.330064 2 H pz
79 0.134104 1 U f 2 77 -0.103906 1 U f 0
26 0.095946 1 U pz 20 -0.068260 1 U pz
Vector 69 Occ=0.000000D+00 E= 9.949942D-01
MO Center= 1.6D-01, -6.4D-11, -6.4D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.618156 1 U d 2 49 -1.539261 1 U d 2
5 1.499200 1 U s 4 -1.345758 1 U s
39 0.978432 1 U d 2 42 -0.934202 1 U d 0
47 0.888653 1 U d 0 6 -0.833805 1 U s
89 0.741872 2 H s 90 -0.572397 2 H s
Vector 70 Occ=0.000000D+00 E= 1.097701D+00
MO Center= 1.1D+00, 1.9D-11, 1.9D-11, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -2.735320 1 U px 4 2.647535 1 U s
90 2.228055 2 H s 5 -2.075202 1 U s
49 -1.860172 1 U d 2 95 -1.816749 2 H px
21 1.327330 1 U px 6 -1.100417 1 U s
47 1.073941 1 U d 0 44 0.954729 1 U d 2
Vector 71 Occ=0.000000D+00 E= 1.500030D+00
MO Center= -1.7D-02, 8.3D-12, -8.4D-13, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 4.407571 1 U py 22 -3.662981 1 U py
16 -1.823551 1 U py 25 1.285576 1 U py
10 0.296165 1 U py 67 0.184253 1 U f -3
60 -0.126056 1 U f -3 96 -0.061087 2 H py
28 -0.042127 1 U py 74 -0.038895 1 U f -3
Vector 72 Occ=0.000000D+00 E= 1.500031D+00
MO Center= -1.7D-02, -8.1D-13, 8.3D-12, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.407567 1 U pz 23 -3.662973 1 U pz
17 -1.823549 1 U pz 26 1.285568 1 U pz
11 0.296166 1 U pz 72 0.137910 1 U f 2
70 -0.126241 1 U f 0 65 -0.095937 1 U f 2
63 0.085141 1 U f 0 97 -0.061088 2 H pz
Vector 73 Occ=0.000000D+00 E= 1.665159D+00
MO Center= -2.2D-02, 3.4D-12, 3.1D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.089952 1 U f 0 72 0.830926 1 U f 2
63 -0.715634 1 U f 0 65 -0.545450 1 U f 2
77 -0.479174 1 U f 0 79 -0.364170 1 U f 2
20 0.055274 1 U pz 23 -0.045110 1 U pz
Vector 74 Occ=0.000000D+00 E= 1.665159D+00
MO Center= -2.2D-02, 3.1D-12, 3.4D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.324364 1 U f -1 62 -0.869453 1 U f -1
76 -0.581335 1 U f -1 67 0.352835 1 U f -3
60 -0.231732 1 U f -3 74 -0.155810 1 U f -3
19 -0.055268 1 U py 22 0.045101 1 U py
Vector 75 Occ=0.000000D+00 E= 1.670772D+00
MO Center= 4.3D-02, -1.0D-11, -1.0D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 4.078996 1 U px 21 -3.736262 1 U px
24 1.949475 1 U px 15 -1.652065 1 U px
90 -0.694238 2 H s 73 -0.508859 1 U f 3
6 0.472780 1 U s 71 0.394135 1 U f 1
66 0.343093 1 U f 3 9 0.264516 1 U px
Vector 76 Occ=0.000000D+00 E= 1.710868D+00
MO Center= -1.8D-02, 8.7D-13, 8.7D-13, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.086353 1 U f 1 73 0.841472 1 U f 3
64 -0.710535 1 U f 1 66 -0.550368 1 U f 3
78 -0.491706 1 U f 1 80 -0.380875 1 U f 3
Vector 77 Occ=0.000000D+00 E= 1.718032D+00
MO Center= -1.8D-02, -2.8D-13, -2.8D-13, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.371931 1 U f -2 61 -0.901839 1 U f -2
75 -0.617708 1 U f -2
Vector 78 Occ=0.000000D+00 E= 1.743448D+00
MO Center= -3.5D-02, -2.0D-10, 2.0D-12, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.328428 1 U f -3 60 -0.864178 1 U f -3
19 -0.657990 1 U py 74 -0.658744 1 U f -3
22 0.589543 1 U py 69 -0.356185 1 U f -1
16 0.274697 1 U py 25 -0.252241 1 U py
62 0.231422 1 U f -1 76 0.176103 1 U f -1
Vector 79 Occ=0.000000D+00 E= 1.743448D+00
MO Center= -3.5D-02, 1.4D-12, -2.0D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.095089 1 U f 2 70 -0.832086 1 U f 0
65 -0.712159 1 U f 2 20 -0.658002 1 U pz
23 0.589554 1 U pz 63 0.541469 1 U f 0
79 -0.542621 1 U f 2 77 0.412934 1 U f 0
17 0.274702 1 U pz 26 -0.252246 1 U pz
Vector 80 Occ=0.000000D+00 E= 1.821500D+00
MO Center= 2.7D-01, 1.7D-10, 1.7D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 2.175812 1 U px 21 -1.986584 1 U px
73 0.951859 1 U f 3 15 -0.868769 1 U px
24 0.783651 1 U px 71 -0.737303 1 U f 1
89 -0.683331 2 H s 66 -0.593150 1 U f 3
80 -0.499534 1 U f 3 64 0.459450 1 U f 1
Vector 81 Occ=0.000000D+00 E= 2.407444D+00
MO Center= 1.8D+00, -7.8D-12, -7.8D-12, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.814337 2 H s 88 -1.624781 2 H s
90 -1.304823 2 H s 18 0.937292 1 U px
49 -0.705563 1 U d 2 95 -0.656967 2 H px
21 -0.620175 1 U px 4 0.610960 1 U s
91 0.582626 2 H s 24 -0.415420 1 U px
Vector 82 Occ=0.000000D+00 E= 3.585779D+00
MO Center= 2.0D+00, 6.3D-12, -1.4D-12, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.254622 2 H py 96 -0.826490 2 H py
74 0.181219 1 U f -3 25 0.173169 1 U py
22 -0.140203 1 U py 50 0.120461 1 U d -2
35 -0.097506 1 U d -2 30 0.091899 1 U d -2
45 0.080414 1 U d -2 19 0.063516 1 U py
Vector 83 Occ=0.000000D+00 E= 3.585779D+00
MO Center= 2.0D+00, -1.4D-12, 6.3D-12, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.254622 2 H pz 97 -0.826490 2 H pz
26 0.173169 1 U pz 79 0.147995 1 U f 2
23 -0.140203 1 U pz 53 -0.120461 1 U d 1
77 -0.114589 1 U f 0 38 0.097507 1 U d 1
33 -0.091900 1 U d 1 48 -0.080415 1 U d 1
Vector 84 Occ=0.000000D+00 E= 3.820844D+00
MO Center= 2.0D+00, -8.4D-12, -8.4D-12, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.448690 2 H px 92 -1.335778 2 H px
24 1.275417 1 U px 90 -1.168015 2 H s
6 1.115340 1 U s 39 0.822521 1 U d 2
34 -0.755869 1 U d 2 37 -0.474881 1 U d 0
89 -0.465529 2 H s 49 0.451674 1 U d 2
Vector 85 Occ=0.000000D+00 E= 4.585591D+00
MO Center= -2.1D-02, 2.3D-12, 2.3D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -10.200963 1 U d 0 32 9.442523 1 U d 0
39 -5.889437 1 U d 2 34 5.451558 1 U d 2
42 -2.137712 1 U d 0 44 -1.234190 1 U d 2
47 0.932202 1 U d 0 49 0.538200 1 U d 2
52 -0.263632 1 U d 0 54 -0.152206 1 U d 2
Vector 86 Occ=0.000000D+00 E= 4.595881D+00
MO Center= -2.1D-02, 2.3D-12, 2.3D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -11.778239 1 U d -1 31 10.902736 1 U d -1
41 -2.466617 1 U d -1 46 1.074691 1 U d -1
51 -0.303948 1 U d -1
Vector 87 Occ=0.000000D+00 E= 4.660657D+00
MO Center= -1.3D-02, 1.1D-10, 2.6D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -11.800842 1 U d -2 30 10.920329 1 U d -2
40 -2.483293 1 U d -2 45 1.097370 1 U d -2
50 -0.296682 1 U d -2 96 -0.047973 2 H py
74 0.031014 1 U f -3
Vector 88 Occ=0.000000D+00 E= 4.660658D+00
MO Center= -1.3D-02, 6.5D-13, 1.1D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -11.800841 1 U d 1 33 10.920328 1 U d 1
43 -2.483293 1 U d 1 48 1.097369 1 U d 1
53 -0.296681 1 U d 1 97 0.047973 2 H pz
79 -0.025339 1 U f 2
Vector 89 Occ=0.000000D+00 E= 4.705279D+00
MO Center= -9.2D-03, -8.0D-11, -8.0D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -10.289386 1 U d 2 34 9.512664 1 U d 2
37 5.940487 1 U d 0 32 -5.492054 1 U d 0
44 -2.219330 1 U d 2 42 1.281310 1 U d 0
49 1.113906 1 U d 2 47 -0.643104 1 U d 0
6 0.321261 1 U s 24 0.287767 1 U px
Vector 90 Occ=0.000000D+00 E= 6.761199D+00
MO Center= -2.2D-02, -7.0D-13, 9.3D-12, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 6.666612 1 U pz 11 6.207987 1 U pz
20 -5.820469 1 U pz 14 -3.139458 1 U pz
23 2.483730 1 U pz 16 -0.669580 1 U py
26 -0.656182 1 U pz 10 -0.623516 1 U py
19 0.584595 1 U py 13 0.315320 1 U py
Vector 91 Occ=0.000000D+00 E= 6.761199D+00
MO Center= -2.2D-02, 1.1D-11, 1.4D-12, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.666612 1 U py 10 6.207987 1 U py
19 -5.820470 1 U py 13 -3.139458 1 U py
22 2.483731 1 U py 17 0.669580 1 U pz
25 -0.656183 1 U py 11 0.623516 1 U pz
20 -0.584595 1 U pz 14 -0.315320 1 U pz
Vector 92 Occ=0.000000D+00 E= 6.974524D+00
MO Center= -8.7D-03, 6.8D-12, 6.8D-12, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.866008 1 U px 9 6.340138 1 U px
18 -6.209843 1 U px 12 -3.241957 1 U px
21 2.943903 1 U px 24 -1.116237 1 U px
90 0.493351 2 H s 6 -0.229035 1 U s
54 -0.172211 1 U d 2 5 0.123697 1 U s
Vector 93 Occ=0.000000D+00 E= 2.783391D+01
MO Center= -2.2D-02, 2.6D-14, -4.0D-12, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.147070 1 U pz 17 6.868182 1 U pz
11 -6.157444 1 U pz 20 -4.173298 1 U pz
23 1.514771 1 U pz 26 -0.391500 1 U pz
13 -0.042999 1 U py 16 -0.029104 1 U py
10 0.026093 1 U py
Vector 94 Occ=0.000000D+00 E= 2.783391D+01
MO Center= -2.2D-02, -4.1D-12, -8.5D-15, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.147070 1 U py 16 6.868182 1 U py
10 -6.157444 1 U py 19 -4.173298 1 U py
22 1.514771 1 U py 25 -0.391500 1 U py
14 0.042999 1 U pz 17 0.029104 1 U pz
11 -0.026093 1 U pz
Vector 95 Occ=0.000000D+00 E= 2.809941D+01
MO Center= -1.9D-02, 3.6D-13, 3.6D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.125657 1 U px 15 7.075610 1 U px
9 -6.063896 1 U px 18 -4.450772 1 U px
21 1.789626 1 U px 24 -0.648439 1 U px
90 0.271298 2 H s 6 -0.120283 1 U s
54 -0.100407 1 U d 2 5 0.069736 1 U s
Vector 96 Occ=0.000000D+00 E= 8.711926D+01
MO Center= -2.2D-02, -5.3D-14, -5.3D-14, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 4.064765 1 U s 1 -2.186968 1 U s
2 1.482329 1 U s 4 -1.082817 1 U s
5 0.723065 1 U s 6 -0.259370 1 U s
7 0.141598 1 U s 95 0.040874 2 H px
89 -0.038564 2 H s 49 0.029621 1 U d 2
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 6 7 8 5 9 10
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 24 26 27 15 16 17
overlap 1.000 1.000 1.000 0.977 0.984 0.952 0.952 0.940 0.973 0.964
alpha 21 22 23 24 25 26 27 28 29 30
beta 18 19 22 21 20 23 25 30 28 29
overlap 0.907 0.907 0.907 0.907 0.755 0.998 0.735 0.933 0.936 0.936
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 36 35 37 38 45 46
overlap 0.937 0.822 0.947 0.934 0.887 0.887 0.847 0.847 0.773 0.774
alpha 41 42 43 44 45 46 47 48 49 50
beta 40 41 42 43 44 47 39 50 49 48
overlap 0.998 0.998 0.998 0.767 0.766 0.779 0.594 0.844 0.917 0.910
alpha 51 52 53 54 55 56 57 58 59 60
beta 52 51 53 56 57 59 54 55 58 60
overlap 0.985 0.985 0.959 0.978 0.978 0.986 0.994 0.994 0.997 0.995
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 63 62 64 66 65 67 68 69 70
overlap 0.995 0.998 0.998 0.998 0.997 0.998 0.998 0.998 0.989 0.991
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 75 77 74 73 78 79 76 80
overlap 0.998 0.998 0.999 0.999 0.976 0.976 0.975 0.975 1.000 0.998
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 86 85 87 88 89 91
overlap 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.995
alpha 91 92 93 94 95 96
beta 90 92 94 93 95 96
overlap 0.995 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 6.0061 (Exact = 6.0000)
center of mass
--------------
x = -0.02508346 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 14.776921219012 0.000000000000
0.000000000000 0.000000000000 14.776921219012
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -18.000000 -14.000000 33.000000
1 1 0 0 -1.145052 -1.546457 -2.074221 2.475626
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 0.000000 0.000000 0.000000 0.000000
2 2 0 0 -28.033466 -23.926866 -18.570393 14.463793
2 1 1 0 0.000000 0.000000 -0.000000 0.000000
2 1 0 1 0.000000 0.000000 -0.000000 0.000000
2 0 2 0 -24.321223 -15.868419 -8.452804 0.000000
2 0 1 1 -0.000000 -0.000000 0.000000 0.000000
2 0 0 2 -24.322200 -15.869418 -8.452782 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 32
Alpha electrons : 18
Beta electrons : 14
Charge : 1
Spin multiplicity: 5
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 97
number of shells: 31
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
U 1.75 123 25.0 590
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 168
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=m06-2x formula=H1U1 charge=1 mult=5
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 U -0.041260 0.000000 0.000000 -0.012420 0.000000 0.000000
2 H 3.795960 0.000000 0.000000 0.012420 -0.000000 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 6.65 |
----------------------------------------
| WALL | 0.04 | 6.66 |
----------------------------------------
no constraints, skipping 0.0000000000000000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -476.98380663 0.0D+00 0.01242 0.01242 0.00000 0.00000 184.7
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 2.03057 0.01242
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=H1U1 charge=1 mult=5
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
H 6-311++G(2d,2p) 6 10 4s2p
U stuttgart rsc 1997 25 87 8s7p6d4f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 32
Alpha electrons : 18
Beta electrons : 14
Charge : 1
Spin multiplicity: 5
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 97
number of shells: 31
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
U 1.75 123 25.0 590
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 168
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 : 2.95803E-06
Largest S eigenvalue : 2.95803E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
2.96D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=m06-2x formula=H1U1 charge=1 mult=5
Time after variat. SCF: 186.8
Time prior to 1st pass: 186.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62235206
Stack Space remaining (MW): 62.26 62258292
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -476.9844003540 -4.85D+02 1.24D-04 9.53D-04 193.6
1.53D-04 9.75D-04
d= 0,ls=0.0,diis 2 -476.9844868267 -8.65D-05 5.96D-05 1.05D-05 200.3
6.80D-05 1.26D-05
d= 0,ls=0.0,diis 3 -476.9844922071 -5.38D-06 3.05D-05 8.07D-06 207.0
3.59D-05 9.65D-06
d= 0,ls=0.0,diis 4 -476.9844961346 -3.93D-06 1.40D-05 5.12D-07 214.1
1.95D-05 6.18D-07
d= 0,ls=0.0,diis 5 -476.9844967135 -5.79D-07 8.11D-06 1.60D-07 220.8
7.12D-06 1.35D-07
Total DFT energy = -476.984496713523
One electron energy = -831.807714976415
Coulomb energy = 375.248410363727
Exchange-Corr. energy = -28.927859745525
Nuclear repulsion energy = 8.502667644690
Numeric. integr. density = 32.000006344942
Total iterative time = 34.0s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.245039D+01
MO Center= -2.4D-03, 1.1D-15, 1.1D-15, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.983062 1 U s 2 -0.063530 1 U s
1 -0.052489 1 U s
Vector 2 Occ=1.000000D+00 E=-7.883852D+00
MO Center= -2.4D-03, 5.6D-14, 1.8D-13, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.605280 1 U pz 17 -0.361583 1 U pz
20 -0.072063 1 U pz
Vector 3 Occ=1.000000D+00 E=-7.883852D+00
MO Center= -2.4D-03, 1.8D-13, 5.8D-14, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.605280 1 U py 16 -0.361583 1 U py
19 -0.072063 1 U py
Vector 4 Occ=1.000000D+00 E=-7.837870D+00
MO Center= -2.4D-03, 6.1D-14, 6.1D-14, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.603703 1 U px 15 -0.362232 1 U px
18 -0.068934 1 U px
Vector 5 Occ=1.000000D+00 E=-4.207426D+00
MO Center= -2.4D-03, -5.0D-14, -5.1D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.028679 1 U d -1 31 -0.046476 1 U d -1
41 -0.033349 1 U d -1
Vector 6 Occ=1.000000D+00 E=-4.195889D+00
MO Center= -2.5D-03, 3.0D-13, 1.3D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.019211 1 U d -2 30 -0.037755 1 U d -2
38 0.037335 1 U d 1 40 -0.033397 1 U d -2
Vector 7 Occ=1.000000D+00 E=-4.195889D+00
MO Center= -2.5D-03, 1.3D-13, 3.0D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.019211 1 U d 1 33 -0.037754 1 U d 1
35 -0.037335 1 U d -2 43 -0.033397 1 U d 1
Vector 8 Occ=1.000000D+00 E=-4.192112D+00
MO Center= -2.5D-03, 8.1D-14, 8.1D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.887621 1 U d 0 39 0.512524 1 U d 2
32 -0.035037 1 U d 0
Vector 9 Occ=1.000000D+00 E=-4.186401D+00
MO Center= -2.5D-03, 2.4D-14, 2.6D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.883943 1 U d 2 37 -0.510402 1 U d 0
34 -0.033155 1 U d 2 4 0.027857 1 U s
44 -0.027479 1 U d 2
Vector 10 Occ=1.000000D+00 E=-2.245972D+00
MO Center= -5.1D-03, 1.8D-12, 1.8D-12, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.053134 1 U s 1 -0.559133 1 U s
2 0.527298 1 U s 5 0.457690 1 U s
3 -0.060541 1 U s 34 -0.037743 1 U d 2
Vector 11 Occ=1.000000D+00 E=-1.252843D+00
MO Center= -6.9D-03, -3.3D-12, 7.1D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.665220 1 U py 10 0.478905 1 U py
19 0.472902 1 U py 16 -0.263147 1 U py
25 0.146148 1 U py
Vector 12 Occ=1.000000D+00 E=-1.252843D+00
MO Center= -6.9D-03, 7.2D-12, -3.3D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.665214 1 U pz 11 0.478904 1 U pz
20 0.472904 1 U pz 17 -0.263147 1 U pz
26 0.146154 1 U pz
Vector 13 Occ=1.000000D+00 E=-1.218271D+00
MO Center= 1.7D-02, 7.9D-13, 7.8D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.667479 1 U px 9 0.468880 1 U px
18 0.446281 1 U px 15 -0.253635 1 U px
24 0.143438 1 U px 89 0.034934 2 H s
Vector 14 Occ=1.000000D+00 E=-5.206727D-01
MO Center= 1.4D+00, 5.7D-11, 5.8D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.370363 1 U s 89 0.301480 2 H s
4 -0.278135 1 U s 90 0.230267 2 H s
49 0.215723 1 U d 2 88 0.183922 2 H s
21 -0.170793 1 U px 5 -0.154409 1 U s
47 -0.124554 1 U d 0 1 0.120097 1 U s
Vector 15 Occ=1.000000D+00 E=-5.013062D-01
MO Center= -1.8D-02, -9.8D-13, -8.9D-13, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.743551 1 U f -2 68 0.322684 1 U f -2
75 0.148779 1 U f -2
Vector 16 Occ=1.000000D+00 E=-4.962205D-01
MO Center= -7.7D-02, -9.9D-11, -3.7D-12, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.727197 1 U f -3 67 0.319451 1 U f -3
74 0.158470 1 U f -3 62 -0.089008 1 U f -1
45 -0.065386 1 U d -2 40 -0.039158 1 U d -2
69 -0.038847 1 U f -1 30 -0.038513 1 U d -2
25 0.025996 1 U py
Vector 17 Occ=1.000000D+00 E=-4.962203D-01
MO Center= -7.7D-02, -3.9D-12, -1.0D-10, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.520378 1 U f 0 65 -0.515698 1 U f 2
70 0.228751 1 U f 0 72 -0.226341 1 U f 2
77 0.114240 1 U f 0 79 -0.111304 1 U f 2
48 -0.065388 1 U d 1 43 -0.039159 1 U d 1
33 -0.038513 1 U d 1 26 -0.025980 1 U pz
Vector 18 Occ=1.000000D+00 E=-4.070254D-01
MO Center= -3.6D-02, -7.9D-12, -7.9D-12, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.068343 1 U s 4 -0.516324 1 U s
5 -0.435288 1 U s 49 -0.244873 1 U d 2
1 0.234425 1 U s 2 -0.210257 1 U s
47 0.141421 1 U d 0 7 0.124297 1 U s
34 -0.106655 1 U d 2 54 -0.099249 1 U d 2
Vector 19 Occ=0.000000D+00 E=-2.424832D-01
MO Center= -3.5D-02, 7.8D-11, 7.9D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.476668 1 U d 0 52 0.335581 1 U d 0
49 0.275208 1 U d 2 32 0.246489 1 U d 0
42 0.201879 1 U d 0 54 0.193744 1 U d 2
34 0.142312 1 U d 2 44 0.116564 1 U d 2
Vector 20 Occ=0.000000D+00 E=-2.416861D-01
MO Center= 5.6D-03, 9.4D-11, 9.4D-11, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.537185 1 U d -1 51 0.382478 1 U d -1
31 0.291454 1 U d -1 41 0.258111 1 U d -1
Vector 21 Occ=0.000000D+00 E=-2.296709D-01
MO Center= -3.7D-03, 6.1D-11, -2.2D-11, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.507903 1 U d -2 50 0.395854 1 U d -2
30 0.273839 1 U d -2 40 0.223942 1 U d -2
62 0.162515 1 U f -1 60 0.099500 1 U f -3
69 0.078657 1 U f -1 76 0.055377 1 U f -1
25 -0.052684 1 U py 22 0.046705 1 U py
Vector 22 Occ=0.000000D+00 E=-2.296664D-01
MO Center= -3.7D-03, -2.1D-11, 6.1D-11, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.507888 1 U d 1 53 0.395852 1 U d 1
33 0.273832 1 U d 1 43 0.223942 1 U d 1
63 0.178215 1 U f 0 70 0.079063 1 U f 0
65 0.067575 1 U f 2 26 0.052685 1 U pz
23 -0.046704 1 U pz 77 0.046715 1 U f 0
Vector 23 Occ=0.000000D+00 E=-2.252821D-01
MO Center= 3.7D-02, -1.9D-11, -1.1D-10, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.482763 1 U f 2 63 0.448982 1 U f 0
72 0.227456 1 U f 2 70 0.214984 1 U f 0
62 -0.154634 1 U f -1 77 0.145797 1 U f 0
79 0.145573 1 U f 2 48 -0.126485 1 U d 1
53 -0.100710 1 U d 1 69 -0.073352 1 U f -1
Vector 24 Occ=0.000000D+00 E=-2.252821D-01
MO Center= 3.7D-02, -1.3D-10, -3.4D-11, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.656613 1 U f -1 69 0.311475 1 U f -1
76 0.204373 1 U f -1 45 -0.126454 1 U d -2
65 0.113780 1 U f 2 63 0.105623 1 U f 0
50 -0.100686 1 U d -2 30 -0.068607 1 U d -2
60 0.059310 1 U f -3 40 -0.056004 1 U d -2
Vector 25 Occ=0.000000D+00 E=-2.006287D-01
MO Center= -7.1D-01, 9.0D-11, 9.0D-11, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.411571 1 U f 3 54 0.324111 1 U d 2
64 -0.318557 1 U f 1 7 0.296229 1 U s
90 -0.289719 2 H s 49 0.247560 1 U d 2
73 0.198711 1 U f 3 52 -0.187128 1 U d 0
91 -0.169330 2 H s 21 0.167525 1 U px
Vector 26 Occ=0.000000D+00 E=-1.970294D-01
MO Center= 2.1D-02, -2.6D-11, -2.5D-11, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.553230 1 U f 1 66 0.428362 1 U f 3
71 0.253199 1 U f 1 73 0.196045 1 U f 3
78 0.187075 1 U f 1 80 0.144864 1 U f 3
Vector 27 Occ=0.000000D+00 E=-1.798042D-01
MO Center= -7.9D-02, -3.6D-11, -3.6D-11, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.879857 1 U s 91 -0.749113 2 H s
21 0.453490 1 U px 90 -0.369438 2 H s
66 -0.301394 1 U f 3 54 0.275109 1 U d 2
24 -0.256895 1 U px 64 0.233487 1 U f 1
9 0.171933 1 U px 52 -0.158819 1 U d 0
Vector 28 Occ=0.000000D+00 E=-9.426747D-02
MO Center= -5.4D-01, 1.5D-10, 1.5D-10, r^2= 3.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.054180 1 U s 8 -0.898476 1 U s
7 -0.406974 1 U s 5 -0.299530 1 U s
91 -0.169542 2 H s 4 -0.163398 1 U s
27 0.113075 1 U px 1 0.088778 1 U s
2 -0.075048 1 U s 21 0.062063 1 U px
Vector 29 Occ=0.000000D+00 E=-9.227944D-02
MO Center= -2.8D-01, -6.5D-11, -1.2D-12, r^2= 4.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -0.938070 1 U pz 23 0.868767 1 U pz
29 -0.780668 1 U pz 11 0.231930 1 U pz
20 -0.118920 1 U pz 17 0.065367 1 U pz
58 -0.048167 1 U d 1 14 -0.043703 1 U pz
Vector 30 Occ=0.000000D+00 E=-9.227876D-02
MO Center= -2.8D-01, -2.2D-12, -6.5D-11, r^2= 4.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -0.938046 1 U py 22 0.868746 1 U py
28 -0.780679 1 U py 10 0.231922 1 U py
19 -0.118922 1 U py 16 0.065367 1 U py
55 0.048168 1 U d -2 13 -0.043701 1 U py
Vector 31 Occ=0.000000D+00 E=-6.602487D-02
MO Center= -7.4D-01, 7.3D-11, 7.3D-11, r^2= 6.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.900068 1 U px 90 -0.647073 2 H s
91 0.463934 2 H s 54 0.176933 1 U d 2
21 0.132186 1 U px 59 -0.122320 1 U d 2
6 0.106013 1 U s 49 0.102333 1 U d 2
52 -0.102151 1 U d 0 57 0.070622 1 U d 0
Vector 32 Occ=0.000000D+00 E=-4.931142D-02
MO Center= -9.6D-01, -1.6D-11, -1.6D-11, r^2= 8.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.794734 1 U d 2 91 0.651044 2 H s
90 -0.505260 2 H s 57 -0.458749 1 U d 0
54 0.183329 1 U d 2 7 -0.167724 1 U s
8 -0.125481 1 U s 52 -0.105839 1 U d 0
87 0.098310 1 U f 3 6 0.081974 1 U s
Vector 33 Occ=0.000000D+00 E=-4.862731D-02
MO Center= -6.6D-01, 3.6D-10, 3.6D-10, r^2= 9.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.989476 1 U d -1 82 -0.088963 1 U f -2
46 -0.082314 1 U d -1 51 0.058439 1 U d -1
31 -0.037518 1 U d -1
Vector 34 Occ=0.000000D+00 E=-4.855628D-02
MO Center= -6.7D-01, -1.9D-10, -1.9D-10, r^2= 9.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.857268 1 U d 0 59 0.494859 1 U d 2
47 -0.071319 1 U d 0 85 0.070907 1 U f 1
87 0.054911 1 U f 3 52 0.047405 1 U d 0
49 -0.041173 1 U d 2 32 -0.031637 1 U d 0
54 0.027351 1 U d 2
Vector 35 Occ=0.000000D+00 E=-4.784947D-02
MO Center= -1.4D+00, 4.0D-11, -5.5D-11, r^2= 9.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.977647 1 U d -2 25 0.227808 1 U py
22 -0.201943 1 U py 81 -0.119051 1 U f -3
45 -0.078625 1 U d -2 10 -0.053052 1 U py
50 0.046893 1 U d -2 28 -0.042406 1 U py
30 -0.036022 1 U d -2 83 0.030984 1 U f -1
Vector 36 Occ=0.000000D+00 E=-4.784939D-02
MO Center= -1.4D+00, -5.5D-11, 4.0D-11, r^2= 9.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.977646 1 U d 1 26 -0.227821 1 U pz
23 0.201954 1 U pz 86 0.097399 1 U f 2
48 -0.078624 1 U d 1 84 -0.075145 1 U f 0
11 0.053055 1 U pz 53 0.046890 1 U d 1
29 0.042415 1 U pz 33 -0.036022 1 U d 1
Vector 37 Occ=0.000000D+00 E=-3.593282D-02
MO Center= 4.2D-01, -2.4D-10, 1.0D-10, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.396355 1 U pz 23 -1.226525 1 U pz
29 -0.627859 1 U pz 11 -0.318894 1 U pz
20 0.166850 1 U pz 58 0.112456 1 U d 1
17 -0.091223 1 U pz 86 0.081081 1 U f 2
14 0.061585 1 U pz 84 -0.059714 1 U f 0
Vector 38 Occ=0.000000D+00 E=-3.593184D-02
MO Center= 4.2D-01, 1.0D-10, -2.4D-10, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.396375 1 U py 22 -1.226544 1 U py
28 -0.627844 1 U py 10 -0.318897 1 U py
19 0.166858 1 U py 55 -0.112443 1 U d -2
81 0.096884 1 U f -3 16 -0.091227 1 U py
13 0.061586 1 U py 74 -0.030328 1 U f -3
Vector 39 Occ=0.000000D+00 E=-3.162363D-02
MO Center= -2.1D-03, -6.1D-11, -6.2D-11, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.784185 1 U f 0 86 0.620440 1 U f 2
Vector 40 Occ=0.000000D+00 E=-3.162363D-02
MO Center= -2.1D-03, -6.2D-11, -6.1D-11, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.970708 1 U f -1 81 0.240038 1 U f -3
Vector 41 Occ=0.000000D+00 E=-3.115494D-02
MO Center= 6.6D-01, -5.7D-11, -5.8D-11, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.995989 1 U f -2 56 0.088303 1 U d -1
Vector 42 Occ=0.000000D+00 E=-3.114133D-02
MO Center= 6.6D-01, -5.3D-11, -5.3D-11, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.787293 1 U f 1 87 0.609946 1 U f 3
57 -0.077127 1 U d 0 59 -0.044539 1 U d 2
Vector 43 Occ=0.000000D+00 E=-3.080020D-02
MO Center= 9.7D-01, -8.4D-12, -8.5D-12, r^2= 1.2D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.782703 1 U f 3 85 -0.606391 1 U f 1
91 -0.163144 2 H s 90 0.115035 2 H s
59 -0.080817 1 U d 2 8 0.058078 1 U s
6 0.054023 1 U s 57 0.046669 1 U d 0
54 -0.039566 1 U d 2 21 -0.033417 1 U px
Vector 44 Occ=0.000000D+00 E=-3.072733D-02
MO Center= 1.3D+00, -4.1D-11, 3.1D-11, r^2= 1.2D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.958477 1 U f -3 83 -0.236456 1 U f -1
55 0.132799 1 U d -2 25 -0.107562 1 U py
22 0.093817 1 U py 28 0.064010 1 U py
Vector 45 Occ=0.000000D+00 E=-3.072729D-02
MO Center= 1.3D+00, 3.1D-11, -4.2D-11, r^2= 1.2D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.773864 1 U f 2 84 -0.612968 1 U f 0
58 -0.132797 1 U d 1 26 -0.107527 1 U pz
23 0.093786 1 U pz 29 0.063996 1 U pz
Vector 46 Occ=0.000000D+00 E=-2.029008D-02
MO Center= 3.6D+00, 8.1D-11, 8.1D-11, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.527132 1 U s 91 -1.510168 2 H s
7 -1.317903 1 U s 90 0.997807 2 H s
8 0.940279 1 U s 27 0.421015 1 U px
5 -0.313032 1 U s 54 -0.248764 1 U d 2
59 0.240868 1 U d 2 4 -0.185056 1 U s
Vector 47 Occ=0.000000D+00 E=-1.967192D-03
MO Center= -4.2D-02, -1.5D-11, -1.5D-11, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.413414 1 U s 6 -2.794137 1 U s
91 -2.282093 2 H s 90 1.491297 2 H s
5 0.695973 1 U s 27 0.475464 1 U px
8 -0.443906 1 U s 54 -0.407430 1 U d 2
52 0.235225 1 U d 0 59 0.221860 1 U d 2
Vector 48 Occ=0.000000D+00 E= 6.170650D-02
MO Center= -1.1D-01, -8.0D-12, -7.8D-12, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.918723 1 U d 2 49 -0.758247 1 U d 2
52 -0.530356 1 U d 0 91 -0.441255 2 H s
47 0.437722 1 U d 0 7 0.409999 1 U s
24 -0.361189 1 U px 6 -0.342857 1 U s
34 -0.316619 1 U d 2 21 0.301348 1 U px
Vector 49 Occ=0.000000D+00 E= 7.412406D-02
MO Center= -7.8D-03, 2.8D-11, 2.8D-11, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.207465 1 U d -1 46 -0.852281 1 U d -1
31 -0.352823 1 U d -1 41 -0.172016 1 U d -1
56 -0.147723 1 U d -1 36 0.140111 1 U d -1
Vector 50 Occ=0.000000D+00 E= 7.810715D-02
MO Center= -9.0D-03, -2.8D-11, -2.8D-11, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.048259 1 U d 0 47 -0.760552 1 U d 0
54 0.605151 1 U d 2 49 -0.439055 1 U d 2
32 -0.307747 1 U d 0 34 -0.177655 1 U d 2
42 -0.135492 1 U d 0 37 0.127753 1 U d 0
57 -0.125461 1 U d 0 44 -0.078218 1 U d 2
Vector 51 Occ=0.000000D+00 E= 8.324087D-02
MO Center= 8.6D-03, 1.8D-11, 1.2D-12, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.209415 1 U d -2 45 -0.888654 1 U d -2
30 -0.365291 1 U d -2 40 -0.155663 1 U d -2
35 0.153350 1 U d -2 55 -0.142498 1 U d -2
25 0.039731 1 U py 22 -0.028142 1 U py
Vector 52 Occ=0.000000D+00 E= 8.324171D-02
MO Center= 8.6D-03, 1.2D-12, 1.8D-11, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.209414 1 U d 1 48 -0.888656 1 U d 1
33 -0.365292 1 U d 1 43 -0.155663 1 U d 1
38 0.153351 1 U d 1 58 -0.142496 1 U d 1
26 -0.039735 1 U pz 23 0.028145 1 U pz
Vector 53 Occ=0.000000D+00 E= 1.735400D-01
MO Center= -2.7D-02, -1.4D-11, -1.4D-11, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.831671 1 U px 21 -1.347560 1 U px
54 0.729989 1 U d 2 7 0.607916 1 U s
90 -0.576350 2 H s 91 -0.537543 2 H s
52 -0.421465 1 U d 0 6 0.383312 1 U s
89 -0.330717 2 H s 80 0.326126 1 U f 3
Vector 54 Occ=0.000000D+00 E= 2.802272D-01
MO Center= 1.9D-01, 3.5D-12, -3.5D-11, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.731283 1 U f 2 77 -0.656657 1 U f 0
65 -0.230920 1 U f 2 63 0.205722 1 U f 0
72 -0.168112 1 U f 2 97 0.166582 2 H pz
70 0.145956 1 U f 0 53 0.035508 1 U d 1
48 0.025523 1 U d 1
Vector 55 Occ=0.000000D+00 E= 2.802304D-01
MO Center= 1.9D-01, -3.5D-11, 3.5D-12, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.966922 1 U f -3 60 -0.304035 1 U f -3
67 -0.218329 1 U f -3 76 -0.176148 1 U f -1
96 0.166588 2 H py 62 0.056630 1 U f -1
69 0.043562 1 U f -1 50 -0.035507 1 U d -2
45 -0.025527 1 U d -2
Vector 56 Occ=0.000000D+00 E= 2.911874D-01
MO Center= 6.8D-03, -3.2D-12, -3.1D-12, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.078709 1 U f -2 61 -0.301221 1 U f -2
68 -0.239246 1 U f -2
Vector 57 Occ=0.000000D+00 E= 2.949084D-01
MO Center= -1.6D-03, -2.3D-11, -2.9D-12, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.049045 1 U f -1 62 -0.346336 1 U f -1
69 -0.269606 1 U f -1 74 0.200861 1 U f -3
60 -0.065172 1 U f -3 67 -0.047470 1 U f -3
Vector 58 Occ=0.000000D+00 E= 2.949086D-01
MO Center= -1.6D-03, -2.9D-12, -2.3D-11, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.801113 1 U f 0 79 0.706438 1 U f 2
63 -0.263585 1 U f 0 65 -0.233920 1 U f 2
70 -0.202609 1 U f 0 72 -0.184095 1 U f 2
Vector 59 Occ=0.000000D+00 E= 2.953159D-01
MO Center= 8.1D-03, 1.5D-11, 1.5D-11, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.844228 1 U f 1 80 0.653971 1 U f 3
64 -0.283150 1 U f 1 71 -0.224151 1 U f 1
66 -0.219336 1 U f 3 73 -0.173633 1 U f 3
Vector 60 Occ=0.000000D+00 E= 3.006422D-01
MO Center= 2.2D+00, 4.9D-11, 4.9D-11, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 4.127878 2 H s 91 -2.079733 2 H s
24 -1.687091 1 U px 6 -1.142913 1 U s
89 -1.138752 2 H s 21 0.788830 1 U px
54 -0.686414 1 U d 2 7 0.603988 1 U s
52 0.396304 1 U d 0 80 0.302085 1 U f 3
Vector 61 Occ=0.000000D+00 E= 4.841440D-01
MO Center= -6.3D-02, -6.4D-12, -6.4D-12, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.883047 1 U px 89 -1.762465 2 H s
6 1.259457 1 U s 21 -1.164090 1 U px
80 -1.125797 1 U f 3 78 0.872059 1 U f 1
5 -0.620281 1 U s 54 0.585503 1 U d 2
52 -0.338039 1 U d 0 49 0.305827 1 U d 2
Vector 62 Occ=0.000000D+00 E= 6.907770D-01
MO Center= 1.5D+00, 8.4D-12, 9.5D-13, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.278384 2 H py 74 -0.727725 1 U f -3
25 -0.433731 1 U py 50 -0.391847 1 U d -2
22 0.276745 1 U py 40 -0.233514 1 U d -2
76 0.187109 1 U f -1 67 0.107578 1 U f -3
93 -0.077231 2 H py 35 -0.073651 1 U d -2
Vector 63 Occ=0.000000D+00 E= 6.907773D-01
MO Center= 1.5D+00, 9.5D-13, 8.4D-12, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.278384 2 H pz 79 -0.593561 1 U f 2
77 0.460732 1 U f 0 26 -0.433735 1 U pz
53 0.391848 1 U d 1 23 0.276751 1 U pz
43 0.233519 1 U d 1 72 0.089225 1 U f 2
94 -0.077231 2 H pz 38 0.073654 1 U d 1
Vector 64 Occ=0.000000D+00 E= 8.080473D-01
MO Center= 4.3D-01, 1.3D-11, 1.3D-11, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.518121 1 U s 6 -4.205881 1 U s
4 -3.976566 1 U s 90 2.126592 2 H s
7 1.990782 1 U s 24 -1.977040 1 U px
95 -1.212471 2 H px 91 -0.935396 2 H s
49 -0.864212 1 U d 2 2 -0.815487 1 U s
Vector 65 Occ=0.000000D+00 E= 9.243330D-01
MO Center= 7.4D-04, 2.2D-12, 2.2D-12, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.919394 1 U d -1 46 -1.899694 1 U d -1
36 1.091718 1 U d -1 51 0.729023 1 U d -1
31 -0.447322 1 U d -1 56 -0.037597 1 U d -1
Vector 66 Occ=0.000000D+00 E= 9.321140D-01
MO Center= 1.1D-03, -3.7D-12, -3.7D-12, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.666260 1 U d 0 47 -1.630978 1 U d 0
44 0.962044 1 U d 2 37 0.940192 1 U d 0
49 -0.941686 1 U d 2 52 0.624683 1 U d 0
39 0.542843 1 U d 2 32 -0.379514 1 U d 0
54 0.360663 1 U d 2 34 -0.219127 1 U d 2
Vector 67 Occ=0.000000D+00 E= 9.631035D-01
MO Center= 1.4D-01, -1.6D-11, 4.7D-12, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.926862 1 U d -2 45 -1.927270 1 U d -2
35 1.112839 1 U d -2 50 0.640505 1 U d -2
30 -0.470640 1 U d -2 96 0.322509 2 H py
74 -0.157434 1 U f -3 25 -0.103421 1 U py
22 0.048143 1 U py 76 0.040936 1 U f -1
Vector 68 Occ=0.000000D+00 E= 9.631061D-01
MO Center= 1.4D-01, 4.6D-12, -1.6D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.926861 1 U d 1 48 -1.927271 1 U d 1
38 1.112839 1 U d 1 53 0.640503 1 U d 1
33 -0.470641 1 U d 1 97 -0.322512 2 H pz
79 0.128772 1 U f 2 26 0.103421 1 U pz
77 -0.099395 1 U f 0 23 -0.048140 1 U pz
Vector 69 Occ=0.000000D+00 E= 1.000275D+00
MO Center= 2.3D-01, 8.0D-12, 8.0D-12, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.593930 1 U d 2 49 -1.539561 1 U d 2
5 1.040192 1 U s 4 -0.934729 1 U s
42 -0.920280 1 U d 0 39 0.898770 1 U d 2
47 0.888889 1 U d 0 90 -0.817383 2 H s
89 0.753871 2 H s 54 0.564956 1 U d 2
Vector 70 Occ=0.000000D+00 E= 1.111070D+00
MO Center= 1.0D+00, -1.0D-11, -1.0D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -2.840330 1 U px 4 2.799006 1 U s
5 -2.295103 1 U s 90 2.274496 2 H s
49 -1.876126 1 U d 2 95 -1.820756 2 H px
21 1.373328 1 U px 47 1.083184 1 U d 0
6 -1.034117 1 U s 89 1.023128 2 H s
Vector 71 Occ=0.000000D+00 E= 1.493040D+00
MO Center= -8.2D-04, -8.3D-12, -2.6D-13, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 4.430087 1 U py 22 -3.729583 1 U py
16 -1.822188 1 U py 25 1.343789 1 U py
10 0.289928 1 U py 67 0.123445 1 U f -3
60 -0.074998 1 U f -3 96 -0.048607 2 H py
28 -0.042732 1 U py 74 -0.040623 1 U f -3
Vector 72 Occ=0.000000D+00 E= 1.493043D+00
MO Center= -8.2D-04, -2.7D-13, -8.3D-12, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.430092 1 U pz 23 -3.729590 1 U pz
17 -1.822189 1 U pz 26 1.343794 1 U pz
11 0.289929 1 U pz 72 0.097649 1 U f 2
70 -0.080474 1 U f 0 65 -0.058997 1 U f 2
63 0.049144 1 U f 0 97 -0.048609 2 H pz
Vector 73 Occ=0.000000D+00 E= 1.639947D+00
MO Center= 6.5D-02, -4.5D-12, -4.6D-12, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 4.105162 1 U px 21 -3.770586 1 U px
24 1.942586 1 U px 15 -1.654905 1 U px
90 -0.692716 2 H s 73 -0.497874 1 U f 3
6 0.435030 1 U s 71 0.385632 1 U f 1
66 0.327421 1 U f 3 54 0.277243 1 U d 2
Vector 74 Occ=0.000000D+00 E= 1.664262D+00
MO Center= -1.1D-03, 5.9D-12, 6.2D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.392752 1 U f -2 61 -0.868494 1 U f -2
75 -0.655503 1 U f -2
Vector 75 Occ=0.000000D+00 E= 1.664899D+00
MO Center= -3.8D-03, -2.7D-12, -9.1D-12, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.208263 1 U f -1 62 -0.775087 1 U f -1
67 0.679477 1 U f -3 76 -0.565290 1 U f -1
60 -0.423311 1 U f -3 74 -0.340205 1 U f -3
19 -0.121395 1 U py 22 0.106026 1 U py
16 0.050209 1 U py 25 -0.045004 1 U py
Vector 76 Occ=0.000000D+00 E= 1.664902D+00
MO Center= -3.8D-03, -8.8D-12, -2.7D-12, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.276972 1 U f 0 63 -0.809232 1 U f 0
77 -0.615064 1 U f 0 72 0.539377 1 U f 2
65 -0.353694 1 U f 2 79 -0.238699 1 U f 2
20 0.121192 1 U pz 23 -0.105846 1 U pz
17 -0.050126 1 U pz 26 0.044931 1 U pz
Vector 77 Occ=0.000000D+00 E= 1.682793D+00
MO Center= -2.2D-02, 5.9D-12, 2.2D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.228138 1 U f -3 60 -0.755240 1 U f -3
69 -0.676852 1 U f -1 74 -0.645189 1 U f -3
62 0.428563 1 U f -1 19 -0.416213 1 U py
22 0.376865 1 U py 76 0.334489 1 U f -1
16 0.173547 1 U py 25 -0.166457 1 U py
Vector 78 Occ=0.000000D+00 E= 1.682793D+00
MO Center= -2.2D-02, 2.2D-12, 5.8D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.287070 1 U f 2 65 -0.801226 1 U f 2
79 -0.659485 1 U f 2 70 -0.556699 1 U f 0
20 -0.416205 1 U pz 23 0.376858 1 U pz
63 0.334791 1 U f 0 77 0.305359 1 U f 0
17 0.173544 1 U pz 26 -0.166455 1 U pz
Vector 79 Occ=0.000000D+00 E= 1.692899D+00
MO Center= -6.3D-04, 6.3D-12, 6.4D-12, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.094926 1 U f 1 73 0.848119 1 U f 3
64 -0.698228 1 U f 1 66 -0.540841 1 U f 3
78 -0.511566 1 U f 1 80 -0.396255 1 U f 3
Vector 80 Occ=0.000000D+00 E= 1.804360D+00
MO Center= 2.7D-01, -8.2D-12, -8.2D-12, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 2.110040 1 U px 21 -1.922515 1 U px
73 0.982869 1 U f 3 15 -0.832496 1 U px
71 -0.761330 1 U f 1 24 0.664039 1 U px
66 -0.592485 1 U f 3 89 -0.521935 2 H s
95 -0.514928 2 H px 80 -0.492988 1 U f 3
Vector 81 Occ=0.000000D+00 E= 2.450322D+00
MO Center= 1.8D+00, -1.9D-12, -1.9D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.949559 2 H s 88 -1.649296 2 H s
90 -1.217621 2 H s 18 0.892955 1 U px
49 -0.777050 1 U d 2 95 -0.749633 2 H px
4 0.699721 1 U s 21 -0.578214 1 U px
24 -0.565690 1 U px 91 0.558184 2 H s
Vector 82 Occ=0.000000D+00 E= 3.640571D+00
MO Center= 2.0D+00, 2.6D-13, 1.3D-13, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.256645 2 H py 96 -0.839065 2 H py
74 0.188258 1 U f -3 25 0.177334 1 U py
22 -0.134320 1 U py 50 0.123875 1 U d -2
35 -0.087818 1 U d -2 45 0.084621 1 U d -2
30 0.083772 1 U d -2 19 0.054957 1 U py
Vector 83 Occ=0.000000D+00 E= 3.640572D+00
MO Center= 2.0D+00, 1.3D-13, 2.6D-13, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.256645 2 H pz 97 -0.839065 2 H pz
26 0.177334 1 U pz 79 0.153663 1 U f 2
23 -0.134320 1 U pz 53 -0.123875 1 U d 1
77 -0.119103 1 U f 0 38 0.087817 1 U d 1
48 -0.084622 1 U d 1 33 -0.083771 1 U d 1
Vector 84 Occ=0.000000D+00 E= 3.823009D+00
MO Center= 2.0D+00, 2.4D-11, 2.4D-11, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.469761 2 H px 24 1.332118 1 U px
92 -1.331367 2 H px 39 1.254038 1 U d 2
90 -1.239405 2 H s 6 1.165854 1 U s
34 -1.155859 1 U d 2 37 -0.724016 1 U d 0
32 0.667332 1 U d 0 89 -0.496409 2 H s
Vector 85 Occ=0.000000D+00 E= 4.566966D+00
MO Center= -1.9D-03, -1.1D-12, -1.1D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -11.790993 1 U d -1 31 10.910173 1 U d -1
41 -2.489027 1 U d -1 46 1.100428 1 U d -1
51 -0.315000 1 U d -1
Vector 86 Occ=0.000000D+00 E= 4.571253D+00
MO Center= -1.8D-03, -1.3D-12, -1.3D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -10.211889 1 U d 0 32 9.448841 1 U d 0
39 -5.896028 1 U d 2 34 5.455468 1 U d 2
42 -2.155512 1 U d 0 44 -1.244526 1 U d 2
47 0.953985 1 U d 0 49 0.550804 1 U d 2
52 -0.273172 1 U d 0 54 -0.157720 1 U d 2
Vector 87 Occ=0.000000D+00 E= 4.608880D+00
MO Center= 6.9D-03, -5.1D-11, -9.0D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -11.810717 1 U d -2 30 10.926195 1 U d -2
40 -2.500915 1 U d -2 45 1.117180 1 U d -2
50 -0.305478 1 U d -2 96 -0.050209 2 H py
74 0.031890 1 U f -3 22 -0.025527 1 U py
Vector 88 Occ=0.000000D+00 E= 4.608881D+00
MO Center= 6.9D-03, -1.8D-13, -5.1D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -11.810717 1 U d 1 33 10.926195 1 U d 1
43 -2.500915 1 U d 1 48 1.117180 1 U d 1
53 -0.305478 1 U d 1 97 0.050209 2 H pz
79 -0.026181 1 U f 2 23 0.025528 1 U pz
Vector 89 Occ=0.000000D+00 E= 4.658940D+00
MO Center= 2.9D-02, 2.1D-11, 2.1D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -10.247502 1 U d 2 34 9.471283 1 U d 2
37 5.916590 1 U d 0 32 -5.468425 1 U d 0
44 -2.223780 1 U d 2 42 1.283941 1 U d 0
49 1.144291 1 U d 2 47 -0.660675 1 U d 0
6 0.340981 1 U s 24 0.325779 1 U px
Vector 90 Occ=0.000000D+00 E= 6.719792D+00
MO Center= -2.4D-03, 8.5D-12, 2.6D-13, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.709066 1 U py 10 6.234648 1 U py
19 -5.861304 1 U py 13 -3.145659 1 U py
22 2.508864 1 U py 25 -0.666803 1 U py
35 0.033872 1 U d -2 96 0.031161 2 H py
30 -0.030834 1 U d -2
Vector 91 Occ=0.000000D+00 E= 6.719794D+00
MO Center= -2.4D-03, 2.7D-13, 8.5D-12, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 6.709066 1 U pz 11 6.234648 1 U pz
20 -5.861305 1 U pz 14 -3.145659 1 U pz
23 2.508865 1 U pz 26 -0.666804 1 U pz
38 -0.033873 1 U d 1 97 0.031160 2 H pz
33 0.030834 1 U d 1
Vector 92 Occ=0.000000D+00 E= 6.917585D+00
MO Center= 1.1D-02, -3.1D-12, -3.1D-12, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.883466 1 U px 9 6.337570 1 U px
18 -6.236662 1 U px 12 -3.232696 1 U px
21 2.968634 1 U px 24 -1.135520 1 U px
90 0.518157 2 H s 6 -0.243811 1 U s
54 -0.178273 1 U d 2 5 0.127495 1 U s
Vector 93 Occ=0.000000D+00 E= 2.781232D+01
MO Center= -2.4D-03, -7.0D-13, 1.4D-14, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.149879 1 U py 16 6.863725 1 U py
10 -6.163562 1 U py 19 -4.171762 1 U py
22 1.515452 1 U py 25 -0.392243 1 U py
Vector 94 Occ=0.000000D+00 E= 2.781232D+01
MO Center= -2.4D-03, 1.3D-14, -7.0D-13, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.149879 1 U pz 17 6.863726 1 U pz
11 -6.163561 1 U pz 20 -4.171763 1 U pz
23 1.515452 1 U pz 26 -0.392243 1 U pz
Vector 95 Occ=0.000000D+00 E= 2.806378D+01
MO Center= 6.3D-05, 1.7D-13, 1.7D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.128471 1 U px 15 7.080599 1 U px
9 -6.067362 1 U px 18 -4.462309 1 U px
21 1.799437 1 U px 24 -0.653510 1 U px
90 0.280994 2 H s 6 -0.124867 1 U s
54 -0.102866 1 U d 2 5 0.071728 1 U s
Vector 96 Occ=0.000000D+00 E= 8.713788D+01
MO Center= -2.3D-03, -1.0D-14, -1.0D-14, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 4.064503 1 U s 1 -2.186398 1 U s
2 1.481716 1 U s 4 -1.086884 1 U s
5 0.725534 1 U s 6 -0.250261 1 U s
7 0.138356 1 U s 89 -0.048884 2 H s
95 0.048654 2 H px 49 0.036487 1 U d 2
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.239311D+01
MO Center= -2.4D-03, -5.1D-14, -5.1D-14, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.982729 1 U s 2 -0.063740 1 U s
1 -0.052242 1 U s
Vector 2 Occ=1.000000D+00 E=-7.827588D+00
MO Center= -2.5D-03, 2.1D-13, -9.3D-15, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.600018 1 U pz 17 -0.356038 1 U pz
20 -0.076852 1 U pz
Vector 3 Occ=1.000000D+00 E=-7.827587D+00
MO Center= -2.5D-03, -7.4D-15, 2.1D-13, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.600018 1 U py 16 -0.356038 1 U py
19 -0.076853 1 U py
Vector 4 Occ=1.000000D+00 E=-7.752678D+00
MO Center= -2.4D-03, -4.6D-14, -4.6D-14, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.596011 1 U px 15 -0.353668 1 U px
18 -0.077096 1 U px
Vector 5 Occ=1.000000D+00 E=-4.145279D+00
MO Center= -2.4D-03, 3.7D-13, 3.7D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.879610 1 U d 0 39 0.507835 1 U d 2
32 -0.028479 1 U d 0 42 -0.028600 1 U d 0
Vector 6 Occ=1.000000D+00 E=-4.132750D+00
MO Center= -2.4D-03, -5.4D-14, -5.4D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.011688 1 U d -1 41 -0.034006 1 U d -1
31 -0.029258 1 U d -1
Vector 7 Occ=1.000000D+00 E=-4.076769D+00
MO Center= -2.3D-03, 1.5D-13, 1.5D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.000840 1 U d -2 40 -0.036551 1 U d -2
Vector 8 Occ=1.000000D+00 E=-4.076769D+00
MO Center= -2.3D-03, 1.5D-13, 1.5D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.000839 1 U d 1 43 -0.036551 1 U d 1
Vector 9 Occ=1.000000D+00 E=-4.069437D+00
MO Center= -2.6D-03, 9.2D-15, 9.5D-15, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.864362 1 U d 2 37 -0.499031 1 U d 0
4 0.031366 1 U s 44 -0.031103 1 U d 2
Vector 10 Occ=1.000000D+00 E=-2.202969D+00
MO Center= -6.0D-03, 2.7D-12, 2.7D-12, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.040658 1 U s 1 -0.556206 1 U s
2 0.524425 1 U s 5 0.466263 1 U s
3 -0.061356 1 U s 34 -0.051420 1 U d 2
39 0.033501 1 U d 2 32 0.029688 1 U d 0
Vector 11 Occ=1.000000D+00 E=-1.209357D+00
MO Center= -9.5D-03, 4.9D-12, -1.8D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.666889 1 U py 10 0.485772 1 U py
19 0.464701 1 U py 16 -0.257236 1 U py
25 0.148736 1 U py
Vector 12 Occ=1.000000D+00 E=-1.209354D+00
MO Center= -9.5D-03, -1.8D-12, 4.9D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.666887 1 U pz 11 0.485773 1 U pz
20 0.464706 1 U pz 17 -0.257238 1 U pz
26 0.148734 1 U pz
Vector 13 Occ=1.000000D+00 E=-1.162828D+00
MO Center= 1.5D-02, 4.0D-12, 4.0D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.667351 1 U px 9 0.473424 1 U px
18 0.423191 1 U px 15 -0.240535 1 U px
24 0.157984 1 U px 89 0.033778 2 H s
Vector 14 Occ=1.000000D+00 E=-5.017278D-01
MO Center= 1.4D+00, 1.5D-12, 1.5D-12, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.504471 1 U s 4 -0.306661 1 U s
89 0.303587 2 H s 5 -0.264671 1 U s
90 0.250331 2 H s 88 0.180228 2 H s
21 -0.174447 1 U px 49 0.163687 1 U d 2
1 0.145178 1 U s 2 -0.130781 1 U s
Vector 15 Occ=0.000000D+00 E=-3.186633D-01
MO Center= 2.0D-02, 9.9D-12, 1.0D-11, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.628661 1 U s 7 0.531751 1 U s
5 -0.470694 1 U s 54 -0.309820 1 U d 2
4 -0.226938 1 U s 21 0.180986 1 U px
52 0.178899 1 U d 0 49 -0.159663 1 U d 2
91 -0.147458 2 H s 1 0.142664 1 U s
Vector 16 Occ=0.000000D+00 E=-2.657353D-01
MO Center= -5.8D-02, 2.7D-12, 2.9D-12, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.577405 1 U d 0 54 0.333349 1 U d 2
47 0.271006 1 U d 0 32 0.176958 1 U d 0
42 0.173788 1 U d 0 49 0.156477 1 U d 2
34 0.102168 1 U d 2 44 0.100339 1 U d 2
78 0.029894 1 U f 1
Vector 17 Occ=0.000000D+00 E=-2.637059D-01
MO Center= -5.4D-02, 3.3D-11, 3.3D-11, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.678780 1 U d -1 46 0.303898 1 U d -1
31 0.201672 1 U d -1 41 0.195158 1 U d -1
75 -0.036234 1 U f -2
Vector 18 Occ=0.000000D+00 E=-2.214665D-01
MO Center= -1.6D-01, 1.0D-12, -1.5D-12, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.589895 1 U d -2 45 0.388011 1 U d -2
30 0.217422 1 U d -2 40 0.199621 1 U d -2
22 0.113375 1 U py 25 -0.113710 1 U py
60 -0.032073 1 U f -3 10 0.031627 1 U py
74 -0.029401 1 U f -3
Vector 19 Occ=0.000000D+00 E=-2.214647D-01
MO Center= -1.6D-01, -1.4D-12, 1.2D-12, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.589906 1 U d 1 48 0.387999 1 U d 1
33 0.217419 1 U d 1 43 0.199621 1 U d 1
23 -0.113380 1 U pz 26 0.113715 1 U pz
11 -0.031628 1 U pz 65 0.025899 1 U f 2
Vector 20 Occ=0.000000D+00 E=-2.025788D-01
MO Center= -1.3D+00, 1.2D-11, 1.2D-11, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.889386 1 U s 54 0.662014 1 U d 2
90 -0.646055 2 H s 91 -0.559692 2 H s
52 -0.382215 1 U d 0 21 0.346278 1 U px
6 0.214956 1 U s 9 0.155593 1 U px
5 -0.145738 1 U s 49 0.134091 1 U d 2
Vector 21 Occ=0.000000D+00 E=-1.861629D-01
MO Center= -2.3D-03, -1.2D-11, -1.1D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.538558 1 U f 0 65 0.403319 1 U f 2
77 0.247725 1 U f 0 70 0.240464 1 U f 0
79 0.189981 1 U f 2 72 0.178619 1 U f 2
Vector 22 Occ=0.000000D+00 E=-1.861628D-01
MO Center= -2.3D-03, -1.1D-11, -1.2D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.648650 1 U f -1 76 0.301895 1 U f -1
69 0.288464 1 U f -1 60 0.178784 1 U f -3
67 0.080724 1 U f -3 74 0.079501 1 U f -3
Vector 23 Occ=0.000000D+00 E=-1.474357D-01
MO Center= 2.8D-02, -1.6D-11, -1.6D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.527591 1 U f 1 66 0.408697 1 U f 3
71 0.246753 1 U f 1 78 0.237312 1 U f 1
73 0.191148 1 U f 3 80 0.183837 1 U f 3
52 -0.037605 1 U d 0
Vector 24 Occ=0.000000D+00 E=-1.372890D-01
MO Center= 2.5D-02, -2.5D-13, -2.3D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.662728 1 U f -2 68 0.312163 1 U f -2
75 0.307555 1 U f -2 51 0.039167 1 U d -1
Vector 25 Occ=0.000000D+00 E=-1.313534D-01
MO Center= 3.6D-01, 6.6D-11, 6.7D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 0.836033 2 H s 7 -0.575403 1 U s
66 0.447601 1 U f 3 64 -0.346745 1 U f 1
80 0.255717 1 U f 3 21 -0.210125 1 U px
73 0.204921 1 U f 3 78 -0.198093 1 U f 1
90 -0.197096 2 H s 71 -0.158746 1 U f 1
Vector 26 Occ=0.000000D+00 E=-1.244856D-01
MO Center= 2.4D-02, -6.6D-11, 2.9D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.618915 1 U f -3 74 0.334087 1 U f -3
67 0.282649 1 U f -3 22 0.259694 1 U py
25 -0.220613 1 U py 62 -0.168438 1 U f -1
76 -0.093896 1 U f -1 19 -0.077111 1 U py
69 -0.076001 1 U f -1 10 0.059855 1 U py
Vector 27 Occ=0.000000D+00 E=-1.244851D-01
MO Center= 2.4D-02, 2.7D-12, -6.6D-11, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.512165 1 U f 2 63 -0.386143 1 U f 0
79 0.278820 1 U f 2 23 0.259781 1 U pz
72 0.233167 1 U f 2 26 -0.220701 1 U pz
77 -0.206629 1 U f 0 70 -0.176904 1 U f 0
20 -0.077137 1 U pz 11 0.059875 1 U pz
Vector 28 Occ=0.000000D+00 E=-1.031775D-01
MO Center= 4.8D-02, 1.5D-11, -9.0D-11, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -1.364303 1 U pz 23 1.311402 1 U pz
29 -0.519014 1 U pz 11 0.327758 1 U pz
20 -0.299807 1 U pz 17 0.159314 1 U pz
65 -0.095341 1 U f 2 72 -0.076183 1 U f 2
14 -0.067472 1 U pz 63 0.063928 1 U f 0
Vector 29 Occ=0.000000D+00 E=-1.031757D-01
MO Center= 4.8D-02, -9.0D-11, 1.5D-11, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -1.364290 1 U py 22 1.311387 1 U py
28 -0.519037 1 U py 10 0.327756 1 U py
19 -0.299792 1 U py 16 0.159305 1 U py
60 -0.108885 1 U f -3 67 -0.089245 1 U f -3
74 0.075920 1 U f -3 13 -0.067471 1 U py
Vector 30 Occ=0.000000D+00 E=-8.802358D-02
MO Center= 2.2D-01, 1.3D-10, 1.3D-10, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.914570 1 U s 7 -1.299981 1 U s
5 -0.565949 1 U s 8 -0.551846 1 U s
4 -0.224445 1 U s 1 0.142589 1 U s
91 -0.134801 2 H s 49 -0.130333 1 U d 2
90 0.130933 2 H s 2 -0.117132 1 U s
Vector 31 Occ=0.000000D+00 E=-5.754622D-02
MO Center= 7.3D-01, 3.2D-11, 3.2D-11, r^2= 5.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.848727 1 U px 90 -0.846187 2 H s
6 0.649903 1 U s 91 0.631162 2 H s
7 -0.424980 1 U s 54 0.369485 1 U d 2
52 -0.213336 1 U d 0 5 -0.199709 1 U s
21 0.167852 1 U px 66 -0.125318 1 U f 3
Vector 32 Occ=0.000000D+00 E=-4.860073D-02
MO Center= -3.1D+00, 7.0D-11, 7.0D-11, r^2= 6.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.489288 1 U s 6 -1.250316 1 U s
91 -0.882836 2 H s 59 -0.642447 1 U d 2
90 0.610383 2 H s 54 -0.384294 1 U d 2
57 0.370982 1 U d 0 8 -0.367600 1 U s
27 0.366386 1 U px 5 0.321829 1 U s
Vector 33 Occ=0.000000D+00 E=-4.607422D-02
MO Center= -3.7D-01, 1.7D-09, 1.7D-09, r^2= 7.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.758360 1 U d 0 59 0.437928 1 U d 2
47 -0.422717 1 U d 0 52 0.378970 1 U d 0
49 -0.244067 1 U d 2 54 0.218826 1 U d 2
32 -0.190889 1 U d 0 34 -0.110213 1 U d 2
37 0.102337 1 U d 0 39 0.059085 1 U d 2
Vector 34 Occ=0.000000D+00 E=-4.554717D-02
MO Center= -3.9D-01, -7.6D-10, -7.6D-10, r^2= 8.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.893718 1 U d -1 46 -0.453583 1 U d -1
51 0.394371 1 U d -1 31 -0.205442 1 U d -1
36 0.110468 1 U d -1 82 -0.056918 1 U f -2
41 -0.035254 1 U d -1
Vector 35 Occ=0.000000D+00 E=-4.378107D-02
MO Center= -3.6D+00, 4.3D-10, -8.0D-10, r^2= 6.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.796767 1 U d 1 26 -0.617225 1 U pz
23 0.562106 1 U pz 29 0.493631 1 U pz
11 0.138149 1 U pz 48 -0.126270 1 U d 1
20 -0.119832 1 U pz 53 0.084639 1 U d 1
86 0.069525 1 U f 2 17 0.063178 1 U pz
Vector 36 Occ=0.000000D+00 E=-4.378091D-02
MO Center= -3.6D+00, -7.9D-10, 4.3D-10, r^2= 6.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.796880 1 U d -2 25 0.617082 1 U py
22 -0.561974 1 U py 28 -0.493486 1 U py
10 -0.138118 1 U py 45 -0.126285 1 U d -2
19 0.119798 1 U py 81 -0.085437 1 U f -3
50 0.084649 1 U d -2 16 -0.063160 1 U py
Vector 37 Occ=0.000000D+00 E=-4.184469D-02
MO Center= 2.9D+00, 4.7D-10, -1.1D-09, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -0.826676 1 U pz 23 0.753410 1 U pz
29 0.701085 1 U pz 58 -0.573218 1 U d 1
11 0.183720 1 U pz 20 -0.165520 1 U pz
48 0.095158 1 U d 1 17 0.087028 1 U pz
53 -0.057797 1 U d 1 79 0.050817 1 U f 2
Vector 38 Occ=0.000000D+00 E=-4.184435D-02
MO Center= 2.9D+00, -1.1D-09, 4.7D-10, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -0.826821 1 U py 22 0.753540 1 U py
28 0.701172 1 U py 55 0.573062 1 U d -2
10 0.183753 1 U py 19 -0.165541 1 U py
45 -0.095134 1 U d -2 16 0.087039 1 U py
74 0.063236 1 U f -3 50 0.057783 1 U d -2
Vector 39 Occ=0.000000D+00 E=-3.601794D-02
MO Center= -5.4D-01, 1.1D-10, 1.1D-10, r^2= 6.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.461911 1 U s 6 -2.236532 1 U s
8 -1.100636 1 U s 5 0.563673 1 U s
59 0.397545 1 U d 2 57 -0.229573 1 U d 0
54 -0.196936 1 U d 2 91 -0.182277 2 H s
49 0.152679 1 U d 2 4 0.151299 1 U s
Vector 40 Occ=0.000000D+00 E=-2.882772D-02
MO Center= 3.2D-01, -1.3D-10, -1.3D-10, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.998136 1 U f -2 46 -0.044657 1 U d -1
51 0.042712 1 U d -1 56 0.042421 1 U d -1
Vector 41 Occ=0.000000D+00 E=-2.882132D-02
MO Center= 7.1D-01, -1.5D-11, -1.4D-11, r^2= 1.2D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.794749 1 U f 3 85 -0.595494 1 U f 1
6 0.148741 1 U s 7 -0.149251 1 U s
8 0.099997 1 U s 91 -0.078886 2 H s
59 -0.060535 1 U d 2 90 0.053173 2 H s
5 -0.035155 1 U s 57 0.034301 1 U d 0
Vector 42 Occ=0.000000D+00 E=-2.881853D-02
MO Center= 2.7D-01, -2.2D-10, -2.2D-10, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.798631 1 U f 1 87 0.598602 1 U f 3
47 0.045832 1 U d 0 52 -0.045388 1 U d 0
57 -0.031129 1 U d 0 49 0.026446 1 U d 2
54 -0.025861 1 U d 2
Vector 43 Occ=0.000000D+00 E=-2.879020D-02
MO Center= 1.7D-02, 3.0D-11, 1.2D-10, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.730162 1 U f 2 84 0.682970 1 U f 0
Vector 44 Occ=0.000000D+00 E=-2.879019D-02
MO Center= 1.6D-02, 1.2D-10, 3.1D-11, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.995191 1 U f -1 81 0.095850 1 U f -3
Vector 45 Occ=0.000000D+00 E=-2.877863D-02
MO Center= 7.1D-01, -3.6D-11, 3.8D-11, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.991520 1 U f -3 83 -0.094264 1 U f -1
55 0.079017 1 U d -2 25 0.043567 1 U py
22 -0.039809 1 U py 28 -0.032564 1 U py
Vector 46 Occ=0.000000D+00 E=-2.877855D-02
MO Center= 7.1D-01, 3.7D-11, -3.6D-11, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.728242 1 U f 0 86 -0.679462 1 U f 2
58 0.078977 1 U d 1 26 -0.043551 1 U pz
23 0.039794 1 U pz 29 0.032554 1 U pz
Vector 47 Occ=0.000000D+00 E=-1.979086D-02
MO Center= 4.1D+00, -1.3D-11, -1.3D-11, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.202016 2 H s 90 -1.598086 2 H s
54 0.689488 1 U d 2 7 -0.659024 1 U s
27 -0.546565 1 U px 8 -0.496787 1 U s
59 -0.434634 1 U d 2 52 -0.398514 1 U d 0
6 0.315775 1 U s 57 0.251155 1 U d 0
Vector 48 Occ=0.000000D+00 E=-1.837591D-02
MO Center= 8.7D-02, 1.3D-10, 1.3D-10, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -0.898556 1 U d 0 47 0.854864 1 U d 0
54 -0.519139 1 U d 2 49 0.493649 1 U d 2
57 0.424872 1 U d 0 32 0.374686 1 U d 0
59 0.245514 1 U d 2 34 0.216364 1 U d 2
37 -0.204025 1 U d 0 39 -0.117811 1 U d 2
Vector 49 Occ=0.000000D+00 E=-1.626315D-02
MO Center= 5.3D-02, -1.0D-10, -1.0D-10, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -1.048738 1 U d -1 46 1.013298 1 U d -1
56 0.456511 1 U d -1 31 0.444378 1 U d -1
36 -0.242879 1 U d -1 41 0.071771 1 U d -1
Vector 50 Occ=0.000000D+00 E= 3.593129D-02
MO Center= -3.0D-02, 7.1D-13, -6.7D-10, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.170388 1 U d 1 48 -1.054992 1 U d 1
33 -0.447469 1 U d 1 38 0.240157 1 U d 1
58 -0.197468 1 U d 1 43 -0.076352 1 U d 1
26 -0.057326 1 U pz 97 0.041110 2 H pz
23 0.040360 1 U pz
Vector 51 Occ=0.000000D+00 E= 3.593233D-02
MO Center= -3.0D-02, -6.7D-10, 5.8D-13, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.170393 1 U d -2 45 -1.054987 1 U d -2
30 -0.447464 1 U d -2 35 0.240153 1 U d -2
55 -0.197467 1 U d -2 40 -0.076353 1 U d -2
25 0.057327 1 U py 96 -0.041109 2 H py
22 -0.040361 1 U py
Vector 52 Occ=0.000000D+00 E= 3.836711D-02
MO Center= -3.0D-01, 6.8D-10, 6.8D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.638266 1 U s 91 -1.459035 2 H s
6 -1.123844 1 U s 49 -0.862427 1 U d 2
90 0.757912 2 H s 54 0.718604 1 U d 2
47 0.497911 1 U d 0 52 -0.414868 1 U d 0
34 -0.358764 1 U d 2 5 0.336799 1 U s
Vector 53 Occ=0.000000D+00 E= 1.564508D-01
MO Center= 3.6D-01, -1.9D-12, -1.9D-12, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.854161 1 U px 21 -1.416982 1 U px
90 -0.825173 2 H s 7 0.485220 1 U s
54 0.486295 1 U d 2 6 0.400246 1 U s
80 0.374664 1 U f 3 9 -0.315976 1 U px
18 0.299434 1 U px 91 -0.298252 2 H s
Vector 54 Occ=0.000000D+00 E= 2.115386D-01
MO Center= -2.3D-03, 4.4D-13, 4.4D-13, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.042098 1 U f -1 62 -0.357324 1 U f -1
69 -0.354348 1 U f -1 74 0.266319 1 U f -3
67 -0.089398 1 U f -3 60 -0.088795 1 U f -3
Vector 55 Occ=0.000000D+00 E= 2.115386D-01
MO Center= -2.3D-03, 4.6D-13, 4.2D-13, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.848734 1 U f 0 79 0.660715 1 U f 2
63 -0.289029 1 U f 0 70 -0.287683 1 U f 0
65 -0.228095 1 U f 2 72 -0.225373 1 U f 2
Vector 56 Occ=0.000000D+00 E= 2.756366D-01
MO Center= 1.7D-01, -2.1D-13, -2.7D-11, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.773096 1 U f 2 77 -0.604533 1 U f 0
65 -0.308546 1 U f 2 72 -0.271617 1 U f 2
63 0.238915 1 U f 0 70 0.211692 1 U f 0
97 0.131911 2 H pz 26 0.130233 1 U pz
23 -0.102574 1 U pz 48 0.051819 1 U d 1
Vector 57 Occ=0.000000D+00 E= 2.756383D-01
MO Center= 1.7D-01, -2.7D-11, -2.0D-13, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.951364 1 U f -3 60 -0.377830 1 U f -3
67 -0.333691 1 U f -3 76 -0.240923 1 U f -1
96 0.131914 2 H py 25 0.130217 1 U py
22 -0.102566 1 U py 62 0.097600 1 U f -1
69 0.085078 1 U f -1 45 -0.051818 1 U d -2
Vector 58 Occ=0.000000D+00 E= 2.784134D-01
MO Center= 2.4D-02, 3.9D-12, 3.9D-12, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.843138 1 U f 1 80 0.653070 1 U f 3
64 -0.300254 1 U f 1 71 -0.269136 1 U f 1
66 -0.232574 1 U f 3 73 -0.208466 1 U f 3
52 -0.030614 1 U d 0
Vector 59 Occ=0.000000D+00 E= 2.809658D-01
MO Center= 2.4D-02, -9.0D-13, -9.0D-13, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.066912 1 U f -2 61 -0.380903 1 U f -2
68 -0.349138 1 U f -2 51 0.035693 1 U d -1
Vector 60 Occ=0.000000D+00 E= 3.043094D-01
MO Center= 2.1D+00, 2.3D-11, 2.3D-11, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 4.040228 2 H s 91 -2.063132 2 H s
24 -1.656332 1 U px 6 -1.200763 1 U s
89 -1.097076 2 H s 21 0.783465 1 U px
7 0.678016 1 U s 54 -0.629303 1 U d 2
52 0.363328 1 U d 0 80 0.361894 1 U f 3
Vector 61 Occ=0.000000D+00 E= 4.551435D-01
MO Center= 4.5D-02, 4.8D-14, 5.8D-14, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.976402 1 U px 89 -1.849396 2 H s
6 1.295293 1 U s 21 -1.252696 1 U px
80 -1.123274 1 U f 3 78 0.870073 1 U f 1
5 -0.622723 1 U s 54 0.514728 1 U d 2
49 0.417128 1 U d 2 95 0.316726 2 H px
Vector 62 Occ=0.000000D+00 E= 6.795199D-01
MO Center= 1.5D+00, 8.1D-15, 3.8D-12, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.276338 2 H pz 79 -0.576850 1 U f 2
26 -0.462289 1 U pz 77 0.447542 1 U f 0
53 0.372963 1 U d 1 23 0.278038 1 U pz
43 0.278415 1 U d 1 38 0.121071 1 U d 1
72 0.109120 1 U f 2 70 -0.085140 1 U f 0
Vector 63 Occ=0.000000D+00 E= 6.795200D-01
MO Center= 1.5D+00, 3.8D-12, 1.5D-14, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.276338 2 H py 74 -0.707063 1 U f -3
25 -0.462286 1 U py 50 -0.372964 1 U d -2
22 0.278038 1 U py 40 -0.278412 1 U d -2
76 0.181975 1 U f -1 67 0.134131 1 U f -3
35 -0.121070 1 U d -2 93 -0.077059 2 H py
Vector 64 Occ=0.000000D+00 E= 8.185583D-01
MO Center= 4.7D-01, 1.1D-11, 1.1D-11, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.439959 1 U s 6 -4.131845 1 U s
4 -3.942715 1 U s 90 2.138519 2 H s
24 -1.997303 1 U px 7 1.963351 1 U s
95 -1.228879 2 H px 91 -0.927621 2 H s
49 -0.822175 1 U d 2 2 -0.813682 1 U s
Vector 65 Occ=0.000000D+00 E= 8.917350D-01
MO Center= -4.7D-04, 6.3D-13, 6.2D-13, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.696291 1 U d 0 47 -1.589764 1 U d 0
37 1.043928 1 U d 0 44 0.979298 1 U d 2
49 -0.917775 1 U d 2 39 0.602670 1 U d 2
52 0.566049 1 U d 0 32 -0.462607 1 U d 0
54 0.326803 1 U d 2 34 -0.267061 1 U d 2
Vector 66 Occ=0.000000D+00 E= 8.944652D-01
MO Center= -8.3D-04, -4.1D-12, -4.1D-12, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.961704 1 U d -1 46 -1.833081 1 U d -1
36 1.216120 1 U d -1 51 0.652347 1 U d -1
31 -0.542931 1 U d -1 56 -0.034753 1 U d -1
Vector 67 Occ=0.000000D+00 E= 9.656278D-01
MO Center= 1.6D-01, -1.0D-11, -2.1D-13, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.950244 1 U d -2 45 -1.879556 1 U d -2
35 1.196537 1 U d -2 50 0.577852 1 U d -2
30 -0.536524 1 U d -2 96 0.346408 2 H py
74 -0.174230 1 U f -3 25 -0.104760 1 U py
19 0.063744 1 U py 76 0.045012 1 U f -1
Vector 68 Occ=0.000000D+00 E= 9.656279D-01
MO Center= 1.6D-01, -3.0D-13, -1.0D-11, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.950245 1 U d 1 48 -1.879556 1 U d 1
38 1.196540 1 U d 1 53 0.577850 1 U d 1
33 -0.536526 1 U d 1 97 -0.346410 2 H pz
79 0.142280 1 U f 2 77 -0.110177 1 U f 0
26 0.104761 1 U pz 20 -0.063744 1 U pz
Vector 69 Occ=0.000000D+00 E= 9.977559D-01
MO Center= 1.1D-01, 2.8D-12, 2.8D-12, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -1.792670 1 U d 2 44 1.750080 1 U d 2
39 1.096042 1 U d 2 47 1.034957 1 U d 0
42 -1.010367 1 U d 0 89 0.890582 2 H s
5 0.821982 1 U s 6 -0.744704 1 U s
37 -0.632780 1 U d 0 4 -0.603757 1 U s
Vector 70 Occ=0.000000D+00 E= 1.103371D+00
MO Center= 1.2D+00, -6.8D-12, -6.8D-12, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 2.976687 1 U s 24 -2.748414 1 U px
5 -2.468053 1 U s 90 2.337811 2 H s
95 -1.828277 2 H px 49 -1.610725 1 U d 2
21 1.258830 1 U px 6 -0.970829 1 U s
47 0.929932 1 U d 0 89 0.868626 2 H s
Vector 71 Occ=0.000000D+00 E= 1.500504D+00
MO Center= 1.7D-03, -2.3D-12, -1.1D-13, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 4.409424 1 U py 22 -3.662441 1 U py
16 -1.824886 1 U py 25 1.284188 1 U py
10 0.296080 1 U py 67 0.181032 1 U f -3
60 -0.123614 1 U f -3 96 -0.058391 2 H py
28 -0.042209 1 U py 74 -0.037501 1 U f -3
Vector 72 Occ=0.000000D+00 E= 1.500505D+00
MO Center= 1.7D-03, -1.3D-13, -2.4D-12, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.409421 1 U pz 23 -3.662435 1 U pz
17 -1.824884 1 U pz 26 1.284181 1 U pz
11 0.296081 1 U pz 72 0.134975 1 U f 2
70 -0.124441 1 U f 0 65 -0.093741 1 U f 2
63 0.083752 1 U f 0 97 -0.058392 2 H pz
Vector 73 Occ=0.000000D+00 E= 1.666264D+00
MO Center= -2.3D-03, -7.2D-13, -8.0D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.089502 1 U f 0 72 0.831041 1 U f 2
63 -0.715684 1 U f 0 65 -0.545787 1 U f 2
77 -0.478275 1 U f 0 79 -0.363739 1 U f 2
20 0.056131 1 U pz 23 -0.045772 1 U pz
17 -0.025018 1 U pz
Vector 74 Occ=0.000000D+00 E= 1.666264D+00
MO Center= -2.3D-03, -7.9D-13, -7.2D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.324180 1 U f -1 62 -0.869750 1 U f -1
76 -0.580445 1 U f -1 67 0.352408 1 U f -3
60 -0.231564 1 U f -3 74 -0.155363 1 U f -3
19 -0.056122 1 U py 22 0.045761 1 U py
16 0.025014 1 U py
Vector 75 Occ=0.000000D+00 E= 1.673651D+00
MO Center= 6.0D-02, -3.1D-12, -3.1D-12, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 4.036389 1 U px 21 -3.693008 1 U px
24 1.936411 1 U px 15 -1.633936 1 U px
90 -0.708362 2 H s 73 -0.527342 1 U f 3
6 0.477663 1 U s 71 0.408460 1 U f 1
66 0.353687 1 U f 3 64 -0.273954 1 U f 1
Vector 76 Occ=0.000000D+00 E= 1.712154D+00
MO Center= 1.5D-03, 2.9D-14, 2.3D-14, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.086213 1 U f 1 73 0.841366 1 U f 3
64 -0.710692 1 U f 1 66 -0.550492 1 U f 3
78 -0.491276 1 U f 1 80 -0.380541 1 U f 3
Vector 77 Occ=0.000000D+00 E= 1.719528D+00
MO Center= 1.5D-03, -8.3D-13, -8.4D-13, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.371764 1 U f -2 61 -0.902010 1 U f -2
75 -0.617145 1 U f -2
Vector 78 Occ=0.000000D+00 E= 1.742339D+00
MO Center= -1.4D-02, 1.3D-11, 3.2D-13, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.326913 1 U f -3 60 -0.864938 1 U f -3
74 -0.654209 1 U f -3 19 -0.644608 1 U py
22 0.576490 1 U py 69 -0.355425 1 U f -1
16 0.269633 1 U py 25 -0.246306 1 U py
62 0.231401 1 U f -1 76 0.174748 1 U f -1
Vector 79 Occ=0.000000D+00 E= 1.742340D+00
MO Center= -1.4D-02, 3.7D-13, 1.3D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.093561 1 U f 2 70 -0.831353 1 U f 0
65 -0.712608 1 U f 2 20 -0.644618 1 U pz
23 0.576500 1 U pz 63 0.542083 1 U f 0
79 -0.538773 1 U f 2 77 0.410179 1 U f 0
17 0.269637 1 U pz 26 -0.246310 1 U pz
Vector 80 Occ=0.000000D+00 E= 1.835614D+00
MO Center= 3.1D-01, -1.1D-11, -1.1D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 2.237367 1 U px 21 -2.027470 1 U px
73 0.946554 1 U f 3 15 -0.891371 1 U px
71 -0.733194 1 U f 1 24 0.726591 1 U px
89 -0.608683 2 H s 66 -0.586289 1 U f 3
95 -0.484782 2 H px 80 -0.472196 1 U f 3
Vector 81 Occ=0.000000D+00 E= 2.425112D+00
MO Center= 1.8D+00, -9.4D-13, -9.4D-13, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.922920 2 H s 88 -1.634511 2 H s
90 -1.231491 2 H s 18 0.982837 1 U px
49 -0.765568 1 U d 2 95 -0.744860 2 H px
4 0.704432 1 U s 21 -0.659952 1 U px
91 0.559728 2 H s 24 -0.519214 1 U px
Vector 82 Occ=0.000000D+00 E= 3.592915D+00
MO Center= 2.0D+00, -5.2D-13, 1.2D-13, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.256635 2 H py 96 -0.838990 2 H py
74 0.187595 1 U f -3 25 0.180417 1 U py
22 -0.140603 1 U py 50 0.122149 1 U d -2
45 0.084909 1 U d -2 19 0.061710 1 U py
35 -0.059387 1 U d -2 30 0.056910 1 U d -2
Vector 83 Occ=0.000000D+00 E= 3.592915D+00
MO Center= 2.0D+00, 1.2D-13, -5.2D-13, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.256635 2 H pz 97 -0.838990 2 H pz
26 0.180417 1 U pz 79 0.153202 1 U f 2
23 -0.140603 1 U pz 53 -0.122149 1 U d 1
77 -0.118621 1 U f 0 48 -0.084910 1 U d 1
20 0.061710 1 U pz 38 0.059388 1 U d 1
Vector 84 Occ=0.000000D+00 E= 3.822617D+00
MO Center= 2.0D+00, 2.1D-11, 2.1D-11, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.476224 2 H px 24 1.345917 1 U px
92 -1.332317 2 H px 90 -1.230372 2 H s
39 1.187787 1 U d 2 6 1.175778 1 U s
34 -1.095526 1 U d 2 37 -0.685769 1 U d 0
32 0.632502 1 U d 0 89 -0.523964 2 H s
Vector 85 Occ=0.000000D+00 E= 4.587311D+00
MO Center= -1.9D-03, -6.9D-13, -6.9D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -10.200901 1 U d 0 32 9.442512 1 U d 0
39 -5.889402 1 U d 2 34 5.451552 1 U d 2
42 -2.137591 1 U d 0 44 -1.234120 1 U d 2
47 0.932145 1 U d 0 49 0.538167 1 U d 2
52 -0.263703 1 U d 0 54 -0.152247 1 U d 2
Vector 86 Occ=0.000000D+00 E= 4.597592D+00
MO Center= -1.9D-03, -6.9D-13, -6.9D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -11.778112 1 U d -1 31 10.902688 1 U d -1
41 -2.466403 1 U d -1 46 1.074522 1 U d -1
51 -0.303991 1 U d -1
Vector 87 Occ=0.000000D+00 E= 4.662727D+00
MO Center= 5.9D-03, -4.5D-11, 4.2D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -11.802481 1 U d -2 30 10.921771 1 U d -2
40 -2.484401 1 U d -2 45 1.099940 1 U d -2
50 -0.296620 1 U d -2 96 -0.052563 2 H py
74 0.033015 1 U f -3 38 -0.027249 1 U d 1
33 0.025216 1 U d 1
Vector 88 Occ=0.000000D+00 E= 4.662727D+00
MO Center= 5.9D-03, -2.0D-13, -4.5D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -11.802480 1 U d 1 33 10.921771 1 U d 1
43 -2.484400 1 U d 1 48 1.099939 1 U d 1
53 -0.296620 1 U d 1 97 0.052563 2 H pz
35 0.027249 1 U d -2 79 -0.026976 1 U f 2
30 -0.025216 1 U d -2
Vector 89 Occ=0.000000D+00 E= 4.710687D+00
MO Center= 2.9D-02, 1.8D-11, 1.8D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -10.242039 1 U d 2 34 9.470052 1 U d 2
37 5.913152 1 U d 0 32 -5.467451 1 U d 0
44 -2.203437 1 U d 2 42 1.272135 1 U d 0
49 1.113180 1 U d 2 47 -0.642685 1 U d 0
6 0.345102 1 U s 24 0.312416 1 U px
Vector 90 Occ=0.000000D+00 E= 6.762886D+00
MO Center= -2.4D-03, -4.5D-14, 7.7D-12, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 6.699586 1 U pz 11 6.238903 1 U pz
20 -5.848577 1 U pz 14 -3.154990 1 U pz
23 2.495067 1 U pz 26 -0.659102 1 U pz
97 0.031929 2 H pz 16 -0.031419 1 U py
10 -0.029259 1 U py 38 -0.027907 1 U d 1
Vector 91 Occ=0.000000D+00 E= 6.762886D+00
MO Center= -2.4D-03, 7.7D-12, 2.8D-14, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.699586 1 U py 10 6.238903 1 U py
19 -5.848577 1 U py 13 -3.154990 1 U py
22 2.495067 1 U py 25 -0.659103 1 U py
96 0.031929 2 H py 17 0.031419 1 U pz
11 0.029259 1 U pz 35 0.027907 1 U d -2
Vector 92 Occ=0.000000D+00 E= 6.986782D+00
MO Center= 1.0D-02, -2.8D-12, -2.8D-12, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.874417 1 U px 9 6.344659 1 U px
18 -6.228111 1 U px 12 -3.246286 1 U px
21 2.960860 1 U px 24 -1.131690 1 U px
90 0.514999 2 H s 6 -0.244766 1 U s
54 -0.176334 1 U d 2 5 0.128050 1 U s
Vector 93 Occ=0.000000D+00 E= 2.783567D+01
MO Center= -2.4D-03, -1.9D-15, -5.6D-13, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.147188 1 U pz 17 6.867817 1 U pz
11 -6.157676 1 U pz 20 -4.172775 1 U pz
23 1.514318 1 U pz 26 -0.391357 1 U pz
13 -0.025668 1 U py
Vector 94 Occ=0.000000D+00 E= 2.783567D+01
MO Center= -2.4D-03, -5.6D-13, -4.7D-15, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.147188 1 U py 16 6.867817 1 U py
10 -6.157676 1 U py 19 -4.172775 1 U py
22 1.514318 1 U py 25 -0.391357 1 U py
14 0.025668 1 U pz
Vector 95 Occ=0.000000D+00 E= 2.811403D+01
MO Center= 6.2D-05, 1.2D-13, 1.2D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.124546 1 U px 15 7.086961 1 U px
9 -6.058787 1 U px 18 -4.464824 1 U px
21 1.799183 1 U px 24 -0.653283 1 U px
90 0.280809 2 H s 6 -0.125223 1 U s
54 -0.102647 1 U d 2 5 0.072015 1 U s
Vector 96 Occ=0.000000D+00 E= 8.712923D+01
MO Center= -2.3D-03, -9.9D-15, -9.8D-15, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 4.064564 1 U s 1 -2.186354 1 U s
2 1.481669 1 U s 4 -1.086983 1 U s
5 0.725493 1 U s 6 -0.250179 1 U s
7 0.138330 1 U s 89 -0.048838 2 H s
95 0.048640 2 H px 49 0.036425 1 U d 2
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 6 7 8 5 9 10
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 24 26 27 15 16 17
overlap 1.000 1.000 1.000 0.977 0.984 0.949 0.949 0.940 0.971 0.963
alpha 21 22 23 24 25 26 27 28 29 30
beta 18 19 21 22 20 23 25 30 28 29
overlap 0.945 0.945 0.924 0.924 0.747 0.998 0.730 0.934 0.927 0.927
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 36 35 37 38 43 44
overlap 0.934 0.827 0.947 0.934 0.865 0.865 0.821 0.821 0.989 0.989
alpha 41 42 43 44 45 46 47 48 49 50
beta 40 42 41 45 46 47 39 52 49 48
overlap 0.998 0.998 0.998 0.980 0.980 0.774 0.598 0.850 0.916 0.908
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 50 53 56 57 59 54 55 58 60
overlap 0.984 0.984 0.960 0.977 0.977 0.985 0.993 0.993 0.997 0.995
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 63 62 64 66 65 67 68 69 70
overlap 0.995 0.998 0.998 0.999 0.997 0.998 0.998 0.998 0.986 0.988
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 75 77 74 73 78 79 76 80
overlap 0.998 0.998 0.999 0.999 0.968 0.969 0.967 0.967 1.000 0.998
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 86 85 87 88 89 91
overlap 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 91 92 93 94 95 96
beta 90 92 94 93 95 96
overlap 1.000 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 6.0061 (Exact = 6.0000)
center of mass
--------------
x = 0.01145394 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 14.214772218901 0.000000000000
0.000000000000 0.000000000000 14.214772218901
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -18.000000 -14.000000 33.000000
1 1 0 0 -1.079352 -2.154128 -2.543142 3.617917
1 0 1 0 0.000000 0.000000 -0.000000 0.000000
1 0 0 1 0.000000 0.000000 -0.000000 0.000000
2 2 0 0 -27.989539 -23.701841 -18.419246 14.131549
2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000
2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 2 0 -24.281386 -15.864524 -8.416862 0.000000
2 0 1 1 -0.000000 -0.000000 0.000000 0.000000
2 0 0 2 -24.282160 -15.865314 -8.416846 0.000000
Line search:
step= 1.00 grad=-9.2D-04 hess= 2.3D-04 energy= -476.984497 mode=downhill
new step= 2.03 predicted energy= -476.984737
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 1
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 U 92.0000 0.01778875 0.00000000 0.00000000
2 H 1.0000 1.96911308 0.00000000 0.00000000
Atomic Mass
-----------
U 238.050800
H 1.007825
Effective nuclear repulsion energy (a.u.) 24.9493670091
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
6.8137432395 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=H1U1 charge=1 mult=5
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
H 6-311++G(2d,2p) 6 10 4s2p
U stuttgart rsc 1997 25 87 8s7p6d4f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 32
Alpha electrons : 18
Beta electrons : 14
Charge : 1
Spin multiplicity: 5
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 97
number of shells: 31
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
U 1.75 123 25.0 590
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 168
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 : 2.95027E-06
Largest S eigenvalue : 2.95027E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
2.95D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=m06-2x formula=H1U1 charge=1 mult=5
Time after variat. SCF: 223.5
Time prior to 1st pass: 223.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62235206
Stack Space remaining (MW): 62.26 62258292
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -476.9845796560 -4.86D+02 1.36D-04 1.14D-03 230.2
1.64D-04 1.19D-03
d= 0,ls=0.0,diis 2 -476.9846832170 -1.04D-04 6.63D-05 1.28D-05 236.9
7.06D-05 1.53D-05
d= 0,ls=0.0,diis 3 -476.9846899035 -6.69D-06 3.31D-05 9.67D-06 243.3
3.74D-05 1.13D-05
d= 0,ls=0.0,diis 4 -476.9846945578 -4.65D-06 1.74D-05 7.17D-07 250.1
2.06D-05 7.76D-07
d= 0,ls=0.0,diis 5 -476.9846955148 -9.57D-07 1.21D-05 2.54D-07 256.8
7.52D-06 1.61D-07
d= 0,ls=0.0,diis 6 -476.9846960535 -5.39D-07 8.86D-06 1.55D-07 263.5
3.00D-06 6.59D-08
Total DFT energy = -476.984696053516
One electron energy = -832.215293126965
Coulomb energy = 375.489242425657
Exchange-Corr. energy = -28.936686051022
Nuclear repulsion energy = 8.678040698814
Numeric. integr. density = 31.999983403442
Total iterative time = 39.9s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.244779D+01
MO Center= 1.8D-02, 1.8D-14, 1.8D-14, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.983058 1 U s 2 -0.063532 1 U s
1 -0.052487 1 U s
Vector 2 Occ=1.000000D+00 E=-7.881309D+00
MO Center= 1.8D-02, 8.0D-14, 2.9D-13, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.605264 1 U pz 17 -0.361554 1 U pz
20 -0.072113 1 U pz
Vector 3 Occ=1.000000D+00 E=-7.881309D+00
MO Center= 1.8D-02, 2.9D-13, 8.1D-14, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.605263 1 U py 16 -0.361554 1 U py
19 -0.072113 1 U py
Vector 4 Occ=1.000000D+00 E=-7.835192D+00
MO Center= 1.8D-02, 5.7D-14, 5.7D-14, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.603689 1 U px 15 -0.362189 1 U px
18 -0.068996 1 U px
Vector 5 Occ=1.000000D+00 E=-4.204899D+00
MO Center= 1.8D-02, -3.1D-14, -3.1D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.028697 1 U d -1 31 -0.046509 1 U d -1
41 -0.033376 1 U d -1
Vector 6 Occ=1.000000D+00 E=-4.193369D+00
MO Center= 1.8D-02, 1.2D-13, 2.8D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.019950 1 U d 1 33 -0.037869 1 U d 1
43 -0.033485 1 U d 1
Vector 7 Occ=1.000000D+00 E=-4.193369D+00
MO Center= 1.8D-02, 2.8D-13, 1.2D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.019950 1 U d -2 30 -0.037870 1 U d -2
40 -0.033485 1 U d -2
Vector 8 Occ=1.000000D+00 E=-4.189596D+00
MO Center= 1.8D-02, 1.4D-13, 1.4D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.887748 1 U d 0 39 0.512595 1 U d 2
32 -0.035179 1 U d 0
Vector 9 Occ=1.000000D+00 E=-4.183874D+00
MO Center= 1.8D-02, 2.6D-14, 2.8D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.883828 1 U d 2 37 -0.510333 1 U d 0
34 -0.033074 1 U d 2 4 0.028161 1 U s
44 -0.027523 1 U d 2
Vector 10 Occ=1.000000D+00 E=-2.243959D+00
MO Center= 1.5D-02, 2.0D-12, 2.0D-12, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.052756 1 U s 1 -0.558970 1 U s
2 0.527197 1 U s 5 0.457868 1 U s
3 -0.060569 1 U s 34 -0.038031 1 U d 2
Vector 11 Occ=1.000000D+00 E=-1.250998D+00
MO Center= 1.3D-02, 7.4D-12, -4.6D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.665156 1 U pz 11 0.478765 1 U pz
20 0.472424 1 U pz 17 -0.262932 1 U pz
26 0.146552 1 U pz
Vector 12 Occ=1.000000D+00 E=-1.250998D+00
MO Center= 1.3D-02, -4.5D-12, 7.5D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.665160 1 U py 10 0.478766 1 U py
19 0.472423 1 U py 16 -0.262932 1 U py
25 0.146548 1 U py
Vector 13 Occ=1.000000D+00 E=-1.217592D+00
MO Center= 4.2D-02, 1.5D-12, 1.5D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.666618 1 U px 9 0.467822 1 U px
18 0.444862 1 U px 15 -0.253108 1 U px
24 0.142381 1 U px 89 0.038023 2 H s
88 0.025966 2 H s
Vector 14 Occ=1.000000D+00 E=-5.243583D-01
MO Center= 1.4D+00, 1.3D-11, 1.3D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.358088 1 U s 89 0.301507 2 H s
4 -0.279389 1 U s 90 0.226273 2 H s
49 0.218324 1 U d 2 88 0.185362 2 H s
21 -0.173216 1 U px 5 -0.150826 1 U s
47 -0.126054 1 U d 0 44 0.123389 1 U d 2
Vector 15 Occ=1.000000D+00 E=-4.990123D-01
MO Center= 1.9D-03, 5.0D-13, 6.2D-13, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.743189 1 U f -2 68 0.322722 1 U f -2
75 0.149478 1 U f -2
Vector 16 Occ=1.000000D+00 E=-4.941194D-01
MO Center= -5.5D-02, -6.0D-11, -3.1D-12, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.726623 1 U f -3 67 0.319638 1 U f -3
74 0.159116 1 U f -3 62 -0.090941 1 U f -1
45 -0.063447 1 U d -2 69 -0.039785 1 U f -1
40 -0.038285 1 U d -2 30 -0.037768 1 U d -2
25 0.026620 1 U py
Vector 17 Occ=1.000000D+00 E=-4.941194D-01
MO Center= -5.5D-02, -3.6D-12, -6.1D-11, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.518737 1 U f 0 65 -0.516878 1 U f 2
70 0.228323 1 U f 0 72 -0.227198 1 U f 2
77 0.114437 1 U f 0 79 -0.112102 1 U f 2
48 -0.063448 1 U d 1 43 -0.038285 1 U d 1
33 -0.037769 1 U d 1 26 -0.026609 1 U pz
Vector 18 Occ=1.000000D+00 E=-4.063293D-01
MO Center= -1.7D-02, 7.3D-13, 7.8D-13, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.070954 1 U s 4 -0.515876 1 U s
5 -0.438938 1 U s 49 -0.242526 1 U d 2
1 0.234805 1 U s 2 -0.210657 1 U s
47 0.140055 1 U d 0 7 0.126123 1 U s
34 -0.104504 1 U d 2 54 -0.098250 1 U d 2
Vector 19 Occ=0.000000D+00 E=-2.413195D-01
MO Center= -1.3D-02, 8.7D-11, 8.7D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.476081 1 U d 0 52 0.336870 1 U d 0
49 0.274868 1 U d 2 32 0.246093 1 U d 0
42 0.201308 1 U d 0 54 0.194489 1 U d 2
34 0.142083 1 U d 2 44 0.116232 1 U d 2
Vector 20 Occ=0.000000D+00 E=-2.405084D-01
MO Center= 2.6D-02, 9.3D-11, 9.3D-11, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.536565 1 U d -1 51 0.383926 1 U d -1
31 0.290904 1 U d -1 41 0.257311 1 U d -1
Vector 21 Occ=0.000000D+00 E=-2.288893D-01
MO Center= 3.1D-02, 1.5D-11, -2.7D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.516787 1 U d -2 50 0.403247 1 U d -2
30 0.278286 1 U d -2 40 0.227113 1 U d -2
62 0.109130 1 U f -1 60 0.092158 1 U f -3
69 0.053294 1 U f -1 25 -0.045230 1 U py
22 0.041376 1 U py 76 0.038624 1 U f -1
Vector 22 Occ=0.000000D+00 E=-2.288860D-01
MO Center= 3.1D-02, -2.6D-11, 1.5D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.516785 1 U d 1 53 0.403253 1 U d 1
33 0.278286 1 U d 1 43 0.227117 1 U d 1
63 0.139673 1 U f 0 70 0.060810 1 U f 0
26 0.045225 1 U pz 23 -0.041372 1 U pz
77 0.035176 1 U f 0 65 0.029819 1 U f 2
Vector 23 Occ=0.000000D+00 E=-2.233097D-01
MO Center= 4.5D-02, -1.9D-11, -1.2D-10, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.497794 1 U f 2 63 0.475247 1 U f 0
72 0.235195 1 U f 2 70 0.227107 1 U f 0
77 0.153917 1 U f 0 79 0.152039 1 U f 2
48 -0.089778 1 U d 1 53 -0.071941 1 U d 1
26 0.055918 1 U pz 33 -0.048764 1 U d 1
Vector 24 Occ=0.000000D+00 E=-2.233096D-01
MO Center= 4.5D-02, -1.2D-10, -1.8D-11, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.684568 1 U f -1 69 0.325012 1 U f -1
76 0.214453 1 U f -1 45 -0.089794 1 U d -2
50 -0.071955 1 U d -2 60 0.070854 1 U f -3
25 -0.055902 1 U py 30 -0.048772 1 U d -2
40 -0.039698 1 U d -2 67 0.035505 1 U f -3
Vector 25 Occ=0.000000D+00 E=-1.989689D-01
MO Center= -6.9D-01, 8.3D-11, 8.3D-11, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.412057 1 U f 3 54 0.326723 1 U d 2
64 -0.319032 1 U f 1 7 0.297799 1 U s
90 -0.296158 2 H s 49 0.248138 1 U d 2
73 0.198867 1 U f 3 52 -0.188635 1 U d 0
91 -0.173337 2 H s 21 0.164292 1 U px
Vector 26 Occ=0.000000D+00 E=-1.951367D-01
MO Center= 4.0D-02, -1.7D-11, -1.7D-11, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.552837 1 U f 1 66 0.428126 1 U f 3
71 0.253138 1 U f 1 73 0.196031 1 U f 3
78 0.187900 1 U f 1 80 0.145522 1 U f 3
Vector 27 Occ=0.000000D+00 E=-1.776648D-01
MO Center= -6.2D-02, -2.8D-12, -3.0D-12, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.912797 1 U s 91 -0.788430 2 H s
21 0.457274 1 U px 90 -0.370874 2 H s
66 -0.295744 1 U f 3 54 0.274138 1 U d 2
24 -0.252617 1 U px 64 0.229100 1 U f 1
9 0.173801 1 U px 52 -0.158263 1 U d 0
Vector 28 Occ=0.000000D+00 E=-9.418956D-02
MO Center= -4.7D-01, 3.9D-10, 3.9D-10, r^2= 3.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.046602 1 U s 8 -0.900781 1 U s
7 -0.390909 1 U s 5 -0.297680 1 U s
91 -0.180518 2 H s 4 -0.162275 1 U s
27 0.107821 1 U px 1 0.088106 1 U s
2 -0.074622 1 U s 21 0.061795 1 U px
Vector 29 Occ=0.000000D+00 E=-9.196947D-02
MO Center= -2.6D-01, -6.1D-11, -2.5D-10, r^2= 4.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -0.926799 1 U pz 23 0.859432 1 U pz
29 -0.785932 1 U pz 11 0.229378 1 U pz
20 -0.118124 1 U pz 17 0.064848 1 U pz
58 -0.047650 1 U d 1 14 -0.043196 1 U pz
Vector 30 Occ=0.000000D+00 E=-9.196893D-02
MO Center= -2.6D-01, -2.6D-10, -6.1D-11, r^2= 4.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -0.926779 1 U py 22 0.859415 1 U py
28 -0.785941 1 U py 10 0.229372 1 U py
19 -0.118125 1 U py 16 0.064849 1 U py
55 0.047651 1 U d -2 13 -0.043195 1 U py
Vector 31 Occ=0.000000D+00 E=-6.571377D-02
MO Center= -7.8D-01, 7.6D-11, 7.7D-11, r^2= 6.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.906565 1 U px 90 -0.653290 2 H s
91 0.438956 2 H s 54 0.184850 1 U d 2
21 0.138357 1 U px 59 -0.120268 1 U d 2
6 0.115829 1 U s 52 -0.106722 1 U d 0
49 0.099984 1 U d 2 57 0.069437 1 U d 0
Vector 32 Occ=0.000000D+00 E=-4.930999D-02
MO Center= -9.2D-01, -6.4D-11, -6.5D-11, r^2= 8.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.795630 1 U d 2 91 0.651630 2 H s
90 -0.512515 2 H s 57 -0.459286 1 U d 0
54 0.186966 1 U d 2 7 -0.169220 1 U s
8 -0.125873 1 U s 52 -0.107940 1 U d 0
87 0.096361 1 U f 3 6 0.087558 1 U s
Vector 33 Occ=0.000000D+00 E=-4.862710D-02
MO Center= -6.2D-01, 3.3D-10, 3.3D-10, r^2= 9.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.989825 1 U d -1 82 -0.086285 1 U f -2
46 -0.081884 1 U d -1 51 0.057365 1 U d -1
31 -0.037323 1 U d -1
Vector 34 Occ=0.000000D+00 E=-4.860306D-02
MO Center= -6.3D-01, -1.7D-10, -1.7D-10, r^2= 9.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.857584 1 U d 0 59 0.495060 1 U d 2
47 -0.070919 1 U d 0 85 0.068554 1 U f 1
87 0.053092 1 U f 3 52 0.046473 1 U d 0
49 -0.040943 1 U d 2 32 -0.031464 1 U d 0
54 0.026817 1 U d 2
Vector 35 Occ=0.000000D+00 E=-4.782043D-02
MO Center= -1.4D+00, 3.0D-11, -5.0D-11, r^2= 9.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.979450 1 U d -2 25 0.211675 1 U py
22 -0.187892 1 U py 81 -0.116754 1 U f -3
45 -0.078300 1 U d -2 10 -0.049356 1 U py
50 0.046136 1 U d -2 30 -0.035841 1 U d -2
28 -0.034614 1 U py 83 0.030263 1 U f -1
Vector 36 Occ=0.000000D+00 E=-4.782038D-02
MO Center= -1.4D+00, -5.0D-11, 3.0D-11, r^2= 9.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.979449 1 U d 1 26 -0.211685 1 U pz
23 0.187900 1 U pz 86 0.095422 1 U f 2
48 -0.078300 1 U d 1 84 -0.073770 1 U f 0
11 0.049359 1 U pz 53 0.046134 1 U d 1
33 -0.035841 1 U d 1 29 0.034621 1 U pz
Vector 37 Occ=0.000000D+00 E=-3.537077D-02
MO Center= 3.9D-01, -2.2D-10, 1.5D-10, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.406383 1 U pz 23 -1.236569 1 U pz
29 -0.621167 1 U pz 11 -0.321354 1 U pz
20 0.168997 1 U pz 58 0.100380 1 U d 1
17 -0.092275 1 U pz 86 0.084816 1 U f 2
84 -0.066959 1 U f 0 14 0.062036 1 U pz
Vector 38 Occ=0.000000D+00 E=-3.536995D-02
MO Center= 3.9D-01, 1.5D-10, -2.2D-10, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.406398 1 U py 22 -1.236583 1 U py
28 -0.621155 1 U py 10 -0.321356 1 U py
19 0.169003 1 U py 81 0.104899 1 U f -3
55 -0.100370 1 U d -2 16 -0.092278 1 U py
13 0.062037 1 U py 74 -0.029660 1 U f -3
Vector 39 Occ=0.000000D+00 E=-3.165509D-02
MO Center= 1.8D-02, -7.6D-11, -7.7D-11, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.965696 1 U f -1 81 0.259465 1 U f -3
Vector 40 Occ=0.000000D+00 E=-3.165509D-02
MO Center= 1.8D-02, -7.7D-11, -7.7D-11, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.796479 1 U f 0 86 0.604575 1 U f 2
Vector 41 Occ=0.000000D+00 E=-3.116653D-02
MO Center= 6.6D-01, -8.7D-11, -8.8D-11, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.996225 1 U f -2 56 0.085660 1 U d -1
Vector 42 Occ=0.000000D+00 E=-3.115211D-02
MO Center= 6.6D-01, -9.4D-11, -9.4D-11, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.787517 1 U f 1 87 0.610088 1 U f 3
57 -0.074582 1 U d 0 59 -0.043067 1 U d 2
Vector 43 Occ=0.000000D+00 E=-3.080603D-02
MO Center= 9.7D-01, 8.5D-12, 8.5D-12, r^2= 1.2D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.783049 1 U f 3 85 -0.606627 1 U f 1
91 -0.157485 2 H s 90 0.112380 2 H s
59 -0.079658 1 U d 2 8 0.057006 1 U s
6 0.055519 1 U s 57 0.045997 1 U d 0
54 -0.039529 1 U d 2 7 -0.033093 1 U s
Vector 44 Occ=0.000000D+00 E=-3.075571D-02
MO Center= 1.3D+00, -2.8D-11, 8.6D-11, r^2= 1.2D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.952836 1 U f -3 83 -0.256380 1 U f -1
55 0.130224 1 U d -2 25 -0.121414 1 U py
22 0.106082 1 U py 28 0.069405 1 U py
10 0.027459 1 U py
Vector 45 Occ=0.000000D+00 E=-3.075569D-02
MO Center= 1.3D+00, 8.6D-11, -2.8D-11, r^2= 1.2D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.786166 1 U f 2 84 -0.596300 1 U f 0
58 -0.130223 1 U d 1 26 -0.121380 1 U pz
23 0.106052 1 U pz 29 0.069392 1 U pz
11 0.027452 1 U pz
Vector 46 Occ=0.000000D+00 E=-2.024810D-02
MO Center= 3.6D+00, 1.3D-10, 1.3D-10, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -1.521945 2 H s 6 1.507469 1 U s
7 -1.295085 1 U s 90 1.013809 2 H s
8 0.935749 1 U s 27 0.416360 1 U px
5 -0.314473 1 U s 54 -0.260733 1 U d 2
59 0.241215 1 U d 2 4 -0.185895 1 U s
Vector 47 Occ=0.000000D+00 E=-9.592841D-04
MO Center= -4.3D-02, -5.9D-11, -5.9D-11, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.450141 1 U s 6 -2.841018 1 U s
91 -2.311819 2 H s 90 1.552041 2 H s
5 0.697569 1 U s 27 0.464138 1 U px
8 -0.445505 1 U s 54 -0.445604 1 U d 2
52 0.257266 1 U d 0 59 0.221778 1 U d 2
Vector 48 Occ=0.000000D+00 E= 6.579631D-02
MO Center= -9.6D-02, -5.8D-11, -5.7D-11, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.914018 1 U d 2 49 -0.775373 1 U d 2
91 -0.568974 2 H s 7 0.533608 1 U s
52 -0.527648 1 U d 0 47 0.447617 1 U d 0
6 -0.431602 1 U s 24 -0.321858 1 U px
34 -0.320241 1 U d 2 90 0.273915 2 H s
Vector 49 Occ=0.000000D+00 E= 7.496754D-02
MO Center= 1.2D-02, 2.6D-11, 2.6D-11, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.207336 1 U d -1 46 -0.853969 1 U d -1
31 -0.353270 1 U d -1 41 -0.171508 1 U d -1
56 -0.146939 1 U d -1 36 0.140449 1 U d -1
Vector 50 Occ=0.000000D+00 E= 7.892631D-02
MO Center= 1.1D-02, -2.8D-11, -2.8D-11, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.048097 1 U d 0 47 -0.761883 1 U d 0
54 0.605066 1 U d 2 49 -0.439829 1 U d 2
32 -0.308103 1 U d 0 34 -0.177863 1 U d 2
42 -0.135135 1 U d 0 37 0.127992 1 U d 0
57 -0.124784 1 U d 0 44 -0.078013 1 U d 2
Vector 51 Occ=0.000000D+00 E= 8.424510D-02
MO Center= 2.8D-02, 8.8D-11, 1.2D-12, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.209581 1 U d -2 45 -0.888477 1 U d -2
30 -0.364765 1 U d -2 40 -0.155710 1 U d -2
35 0.152737 1 U d -2 55 -0.141696 1 U d -2
25 0.040548 1 U py 22 -0.028690 1 U py
Vector 52 Occ=0.000000D+00 E= 8.424562D-02
MO Center= 2.8D-02, 1.3D-12, 8.7D-11, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.209580 1 U d 1 48 -0.888478 1 U d 1
33 -0.364766 1 U d 1 43 -0.155710 1 U d 1
38 0.152738 1 U d 1 58 -0.141695 1 U d 1
26 -0.040551 1 U pz 23 0.028691 1 U pz
Vector 53 Occ=0.000000D+00 E= 1.779303D-01
MO Center= 3.7D-02, -1.5D-11, -1.5D-11, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.848264 1 U px 21 -1.348713 1 U px
54 0.697679 1 U d 2 90 -0.586758 2 H s
7 0.577433 1 U s 91 -0.534721 2 H s
6 0.445578 1 U s 52 -0.402809 1 U d 0
89 -0.347038 2 H s 80 0.336932 1 U f 3
Vector 54 Occ=0.000000D+00 E= 2.820246D-01
MO Center= 1.9D-01, 3.5D-12, -8.4D-11, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.735754 1 U f 2 77 -0.660943 1 U f 0
65 -0.231990 1 U f 2 63 0.206973 1 U f 0
72 -0.169723 1 U f 2 97 0.153527 2 H pz
70 0.147570 1 U f 0 53 0.030252 1 U d 1
48 0.027869 1 U d 1
Vector 55 Occ=0.000000D+00 E= 2.820270D-01
MO Center= 1.9D-01, -8.4D-11, 3.5D-12, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.973057 1 U f -3 60 -0.305682 1 U f -3
67 -0.220593 1 U f -3 76 -0.177019 1 U f -1
96 0.153532 2 H py 62 0.056696 1 U f -1
69 0.043837 1 U f -1 50 -0.030252 1 U d -2
45 -0.027872 1 U d -2
Vector 56 Occ=0.000000D+00 E= 2.920754D-01
MO Center= 2.6D-02, -1.3D-12, -1.3D-12, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.078756 1 U f -2 61 -0.301580 1 U f -2
68 -0.239817 1 U f -2
Vector 57 Occ=0.000000D+00 E= 2.960203D-01
MO Center= 1.8D-02, -3.6D-11, -4.7D-12, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.049255 1 U f -1 62 -0.346764 1 U f -1
69 -0.270261 1 U f -1 74 0.199723 1 U f -3
60 -0.065066 1 U f -3 67 -0.047424 1 U f -3
Vector 58 Occ=0.000000D+00 E= 2.960205D-01
MO Center= 1.8D-02, -4.7D-12, -3.6D-11, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.800367 1 U f 0 79 0.707274 1 U f 2
63 -0.263771 1 U f 0 65 -0.234315 1 U f 2
70 -0.202979 1 U f 0 72 -0.184634 1 U f 2
Vector 59 Occ=0.000000D+00 E= 2.962221D-01
MO Center= 2.8D-02, 2.7D-11, 2.7D-11, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.844174 1 U f 1 80 0.653913 1 U f 3
64 -0.283552 1 U f 1 71 -0.224684 1 U f 1
66 -0.219642 1 U f 3 73 -0.174043 1 U f 3
Vector 60 Occ=0.000000D+00 E= 3.015846D-01
MO Center= 2.1D+00, 9.3D-11, 9.3D-11, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 4.203261 2 H s 91 -2.089280 2 H s
24 -1.779229 1 U px 6 -1.225678 1 U s
89 -1.116557 2 H s 21 0.825580 1 U px
54 -0.709975 1 U d 2 7 0.630509 1 U s
52 0.409906 1 U d 0 80 0.295309 1 U f 3
Vector 61 Occ=0.000000D+00 E= 4.873626D-01
MO Center= -6.8D-02, -6.8D-12, -6.8D-12, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.069336 1 U px 89 -1.876010 2 H s
6 1.488009 1 U s 21 -1.219140 1 U px
80 -1.159779 1 U f 3 78 0.898375 1 U f 1
5 -0.719763 1 U s 54 0.601350 1 U d 2
49 0.402352 1 U d 2 52 -0.347188 1 U d 0
Vector 62 Occ=0.000000D+00 E= 6.968040D-01
MO Center= 1.4D+00, 1.7D-11, 1.1D-12, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.303282 2 H py 74 -0.742939 1 U f -3
25 -0.453727 1 U py 50 -0.383531 1 U d -2
22 0.285963 1 U py 40 -0.231646 1 U d -2
76 0.190901 1 U f -1 67 0.108629 1 U f -3
93 -0.077955 2 H py 35 -0.068319 1 U d -2
Vector 63 Occ=0.000000D+00 E= 6.968043D-01
MO Center= 1.4D+00, 1.1D-12, 1.7D-11, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.303282 2 H pz 79 -0.605876 1 U f 2
77 0.470438 1 U f 0 26 -0.453730 1 U pz
53 0.383532 1 U d 1 23 0.285967 1 U pz
43 0.231651 1 U d 1 72 0.089960 1 U f 2
94 -0.077955 2 H pz 38 0.068321 1 U d 1
Vector 64 Occ=0.000000D+00 E= 7.995219D-01
MO Center= 4.7D-01, 1.7D-11, 1.7D-11, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.393145 1 U s 6 -4.275735 1 U s
4 -3.870705 1 U s 90 2.197166 2 H s
24 -2.048227 1 U px 7 2.029018 1 U s
95 -1.257232 2 H px 49 -1.016061 1 U d 2
91 -0.968110 2 H s 2 -0.798358 1 U s
Vector 65 Occ=0.000000D+00 E= 9.258176D-01
MO Center= 2.1D-02, 1.4D-12, 1.4D-12, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.919805 1 U d -1 46 -1.899228 1 U d -1
36 1.092826 1 U d -1 51 0.728598 1 U d -1
31 -0.448143 1 U d -1 56 -0.037557 1 U d -1
Vector 66 Occ=0.000000D+00 E= 9.335289D-01
MO Center= 2.1D-02, -4.0D-12, -4.0D-12, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.666571 1 U d 0 47 -1.630645 1 U d 0
44 0.962214 1 U d 2 37 0.941107 1 U d 0
49 -0.941479 1 U d 2 52 0.624379 1 U d 0
39 0.543363 1 U d 2 32 -0.380200 1 U d 0
54 0.360487 1 U d 2 34 -0.219518 1 U d 2
Vector 67 Occ=0.000000D+00 E= 9.651997D-01
MO Center= 1.6D-01, -2.6D-11, 4.9D-12, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.929706 1 U d -2 45 -1.938950 1 U d -2
35 1.116662 1 U d -2 50 0.640680 1 U d -2
30 -0.474310 1 U d -2 96 0.339046 2 H py
74 -0.167854 1 U f -3 25 -0.112606 1 U py
22 0.054843 1 U py 76 0.043600 1 U f -1
Vector 68 Occ=0.000000D+00 E= 9.652016D-01
MO Center= 1.6D-01, 4.9D-12, -2.6D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.929705 1 U d 1 48 -1.938951 1 U d 1
38 1.116663 1 U d 1 53 0.640678 1 U d 1
33 -0.474311 1 U d 1 97 -0.339049 2 H pz
79 0.137259 1 U f 2 26 0.112606 1 U pz
77 -0.106002 1 U f 0 23 -0.054842 1 U pz
Vector 69 Occ=0.000000D+00 E= 1.005115D+00
MO Center= 1.6D-01, 2.3D-11, 2.3D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -1.762242 1 U d 2 44 1.697078 1 U d 2
47 1.017444 1 U d 0 39 0.985107 1 U d 2
42 -0.979823 1 U d 0 89 0.898555 2 H s
90 -0.592212 2 H s 37 -0.568756 1 U d 0
54 0.554422 1 U d 2 5 0.431450 1 U s
Vector 70 Occ=0.000000D+00 E= 1.117370D+00
MO Center= 1.1D+00, -1.9D-11, -1.9D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.069940 1 U s 24 -2.871550 1 U px
5 -2.629540 1 U s 90 2.408470 2 H s
95 -1.843055 2 H px 49 -1.647880 1 U d 2
21 1.296356 1 U px 89 0.989016 2 H s
6 -0.965666 1 U s 47 0.951403 1 U d 0
Vector 71 Occ=0.000000D+00 E= 1.494331D+00
MO Center= 1.9D-02, -7.0D-12, -1.8D-13, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 4.432032 1 U py 22 -3.729775 1 U py
16 -1.823375 1 U py 25 1.342870 1 U py
10 0.289873 1 U py 67 0.117206 1 U f -3
60 -0.070514 1 U f -3 96 -0.043802 2 H py
28 -0.042769 1 U py 74 -0.039259 1 U f -3
Vector 72 Occ=0.000000D+00 E= 1.494334D+00
MO Center= 1.9D-02, -1.8D-13, -7.1D-12, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.432035 1 U pz 23 -3.729780 1 U pz
17 -1.823374 1 U pz 26 1.342873 1 U pz
11 0.289874 1 U pz 72 0.092576 1 U f 2
70 -0.076522 1 U f 0 65 -0.055351 1 U f 2
63 0.046303 1 U f 0 97 -0.043803 2 H pz
Vector 73 Occ=0.000000D+00 E= 1.644267D+00
MO Center= 8.1D-02, -6.3D-12, -6.4D-12, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 4.046110 1 U px 21 -3.714286 1 U px
24 1.924763 1 U px 15 -1.629847 1 U px
90 -0.712191 2 H s 73 -0.524344 1 U f 3
6 0.445048 1 U s 71 0.406143 1 U f 1
66 0.342898 1 U f 3 54 0.276217 1 U d 2
Vector 74 Occ=0.000000D+00 E= 1.666135D+00
MO Center= 1.9D-02, 2.6D-11, 2.7D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.392646 1 U f -2 61 -0.868681 1 U f -2
75 -0.655273 1 U f -2
Vector 75 Occ=0.000000D+00 E= 1.666506D+00
MO Center= 1.6D-02, -3.5D-12, -3.0D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.176366 1 U f -1 62 -0.754975 1 U f -1
67 0.733908 1 U f -3 76 -0.549762 1 U f -1
60 -0.457444 1 U f -3 74 -0.367370 1 U f -3
19 -0.132784 1 U py 22 0.116054 1 U py
16 0.055126 1 U py 25 -0.049393 1 U py
Vector 76 Occ=0.000000D+00 E= 1.666509D+00
MO Center= 1.6D-02, -2.9D-11, -3.5D-12, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.300497 1 U f 0 63 -0.823918 1 U f 0
77 -0.627046 1 U f 0 72 0.480792 1 U f 2
65 -0.316870 1 U f 2 79 -0.209768 1 U f 2
20 0.132634 1 U pz 23 -0.115921 1 U pz
17 -0.055065 1 U pz 26 0.049339 1 U pz
Vector 77 Occ=0.000000D+00 E= 1.681816D+00
MO Center= 6.5D-05, 2.5D-12, 1.0D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.308880 1 U f 2 65 -0.817037 1 U f 2
79 -0.665266 1 U f 2 70 -0.497200 1 U f 0
20 -0.386850 1 U pz 23 0.349477 1 U pz
63 0.298191 1 U f 0 77 0.273836 1 U f 0
17 0.161862 1 U pz 26 -0.154245 1 U pz
Vector 78 Occ=0.000000D+00 E= 1.681816D+00
MO Center= 6.7D-05, 1.0D-11, 2.5D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.194470 1 U f -3 60 -0.735995 1 U f -3
69 -0.730486 1 U f -1 74 -0.623815 1 U f -3
62 0.463448 1 U f -1 19 -0.386848 1 U py
76 0.358342 1 U f -1 22 0.349475 1 U py
16 0.161861 1 U py 25 -0.154244 1 U py
Vector 79 Occ=0.000000D+00 E= 1.694700D+00
MO Center= 1.9D-02, 5.3D-12, 5.3D-12, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.094831 1 U f 1 73 0.848046 1 U f 3
64 -0.698384 1 U f 1 66 -0.540962 1 U f 3
78 -0.511388 1 U f 1 80 -0.396117 1 U f 3
Vector 80 Occ=0.000000D+00 E= 1.821537D+00
MO Center= 3.1D-01, -1.5D-11, -1.5D-11, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 2.215924 1 U px 21 -2.010030 1 U px
73 0.976666 1 U f 3 15 -0.871968 1 U px
71 -0.756523 1 U f 1 24 0.615572 1 U px
95 -0.608697 2 H px 66 -0.583387 1 U f 3
5 -0.566549 1 U s 4 0.547882 1 U s
Vector 81 Occ=0.000000D+00 E= 2.469597D+00
MO Center= 1.8D+00, -3.4D-12, -3.4D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.080122 2 H s 88 -1.661360 2 H s
90 -1.131845 2 H s 18 0.932870 1 U px
49 -0.842785 1 U d 2 95 -0.845168 2 H px
4 0.803420 1 U s 24 -0.688039 1 U px
21 -0.618762 1 U px 5 -0.564711 1 U s
Vector 82 Occ=0.000000D+00 E= 3.649370D+00
MO Center= 2.0D+00, 4.5D-14, 2.6D-13, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.258861 2 H py 96 -0.853232 2 H py
74 0.195828 1 U f -3 25 0.185570 1 U py
22 -0.135177 1 U py 50 0.126151 1 U d -2
45 0.088070 1 U d -2 19 0.053496 1 U py
76 -0.050504 1 U f -1 67 -0.049487 1 U f -3
Vector 83 Occ=0.000000D+00 E= 3.649371D+00
MO Center= 2.0D+00, 2.6D-13, 4.9D-14, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.258861 2 H pz 97 -0.853232 2 H pz
26 0.185570 1 U pz 79 0.159847 1 U f 2
23 -0.135177 1 U pz 53 -0.126151 1 U d 1
77 -0.123889 1 U f 0 48 -0.088071 1 U d 1
20 0.053496 1 U pz 11 0.047359 1 U pz
Vector 84 Occ=0.000000D+00 E= 3.821952D+00
MO Center= 1.9D+00, 5.3D-11, 5.3D-11, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -1.670982 1 U d 2 34 1.544296 1 U d 2
95 -1.491350 2 H px 24 -1.403483 1 U px
92 1.323531 2 H px 90 1.305920 2 H s
6 -1.227826 1 U s 37 0.964739 1 U d 0
32 -0.891597 1 U d 0 89 0.552724 2 H s
Vector 85 Occ=0.000000D+00 E= 4.569042D+00
MO Center= 1.8D-02, -1.5D-12, -1.5D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -11.790885 1 U d -1 31 10.910140 1 U d -1
41 -2.488830 1 U d -1 46 1.100265 1 U d -1
51 -0.314943 1 U d -1
Vector 86 Occ=0.000000D+00 E= 4.573270D+00
MO Center= 1.8D-02, -1.6D-12, -1.6D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -10.211829 1 U d 0 32 9.448848 1 U d 0
39 -5.895907 1 U d 2 34 5.455391 1 U d 2
42 -2.155363 1 U d 0 44 -1.244421 1 U d 2
47 0.953856 1 U d 0 49 0.550720 1 U d 2
52 -0.273129 1 U d 0 54 -0.157693 1 U d 2
Vector 87 Occ=0.000000D+00 E= 4.611101D+00
MO Center= 2.7D-02, -1.1D-10, 4.0D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -11.812056 1 U d -2 30 10.927407 1 U d -2
40 -2.501897 1 U d -2 45 1.120027 1 U d -2
50 -0.305252 1 U d -2 38 -0.059817 1 U d 1
96 -0.056584 2 H py 33 0.055337 1 U d 1
74 0.034121 1 U f -3 22 -0.025894 1 U py
Vector 88 Occ=0.000000D+00 E= 4.611102D+00
MO Center= 2.7D-02, -7.2D-13, -1.1D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -11.812056 1 U d 1 33 10.927407 1 U d 1
43 -2.501897 1 U d 1 48 1.120027 1 U d 1
53 -0.305252 1 U d 1 35 0.059817 1 U d -2
97 0.056584 2 H pz 30 -0.055337 1 U d -2
79 -0.028003 1 U f 2 23 0.025895 1 U pz
Vector 89 Occ=0.000000D+00 E= 4.670320D+00
MO Center= 8.0D-02, 4.7D-11, 4.7D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -10.178439 1 U d 2 34 9.408182 1 U d 2
37 5.876630 1 U d 0 32 -5.431914 1 U d 0
44 -2.203376 1 U d 2 42 1.272143 1 U d 0
49 1.145353 1 U d 2 47 -0.661280 1 U d 0
6 0.376873 1 U s 24 0.363764 1 U px
Vector 90 Occ=0.000000D+00 E= 6.721979D+00
MO Center= 1.8D-02, 2.0D-11, 2.5D-13, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.708654 1 U py 10 6.234395 1 U py
19 -5.860401 1 U py 13 -3.145434 1 U py
22 2.507960 1 U py 25 -0.666566 1 U py
35 0.032639 1 U d -2 96 0.030891 2 H py
30 -0.029755 1 U d -2
Vector 91 Occ=0.000000D+00 E= 6.721981D+00
MO Center= 1.8D-02, 2.8D-13, 2.0D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 6.708655 1 U pz 11 6.234396 1 U pz
20 -5.860402 1 U pz 14 -3.145434 1 U pz
23 2.507961 1 U pz 26 -0.666566 1 U pz
38 -0.032640 1 U d 1 97 0.030891 2 H pz
33 0.029755 1 U d 1
Vector 92 Occ=0.000000D+00 E= 6.931890D+00
MO Center= 3.0D-02, -7.5D-12, -7.5D-12, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.894725 1 U px 9 6.343412 1 U px
18 -6.260653 1 U px 12 -3.237969 1 U px
21 2.991426 1 U px 24 -1.154815 1 U px
90 0.542699 2 H s 6 -0.263150 1 U s
54 -0.182688 1 U d 2 5 0.134509 1 U s
Vector 93 Occ=0.000000D+00 E= 2.781443D+01
MO Center= 1.8D-02, -1.7D-12, 1.6D-14, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.149935 1 U py 16 6.863317 1 U py
10 -6.163758 1 U py 19 -4.171213 1 U py
22 1.514970 1 U py 25 -0.392069 1 U py
Vector 94 Occ=0.000000D+00 E= 2.781443D+01
MO Center= 1.8D-02, 1.2D-14, -1.7D-12, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.149935 1 U pz 17 6.863317 1 U pz
11 -6.163758 1 U pz 20 -4.171214 1 U pz
23 1.514970 1 U pz 26 -0.392069 1 U pz
Vector 95 Occ=0.000000D+00 E= 2.808097D+01
MO Center= 2.0D-02, 4.4D-13, 4.4D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.127117 1 U px 15 7.094558 1 U px
9 -6.061158 1 U px 18 -4.480013 1 U px
21 1.812269 1 U px 24 -0.660008 1 U px
90 0.291927 2 H s 6 -0.131314 1 U s
54 -0.105356 1 U d 2 5 0.075571 1 U s
Vector 96 Occ=0.000000D+00 E= 8.714985D+01
MO Center= 1.8D-02, -2.5D-14, -2.5D-14, r^2= 7.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 4.064238 1 U s 1 -2.185651 1 U s
2 1.480868 1 U s 4 -1.092356 1 U s
5 0.729509 1 U s 6 -0.239887 1 U s
7 0.134595 1 U s 89 -0.061122 2 H s
95 0.057145 2 H px 24 0.045927 1 U px
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.239053D+01
MO Center= 1.8D-02, -2.6D-14, -2.6D-14, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.982726 1 U s 2 -0.063745 1 U s
1 -0.052236 1 U s
Vector 2 Occ=1.000000D+00 E=-7.825086D+00
MO Center= 1.8D-02, 2.4D-13, 7.8D-14, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.600018 1 U pz 17 -0.356039 1 U pz
20 -0.076864 1 U pz
Vector 3 Occ=1.000000D+00 E=-7.825084D+00
MO Center= 1.8D-02, 8.0D-14, 2.4D-13, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.600018 1 U py 16 -0.356038 1 U py
19 -0.076864 1 U py
Vector 4 Occ=1.000000D+00 E=-7.749996D+00
MO Center= 1.8D-02, -3.2D-14, -3.2D-14, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.596019 1 U px 15 -0.353679 1 U px
18 -0.077093 1 U px
Vector 5 Occ=1.000000D+00 E=-4.142884D+00
MO Center= 1.8D-02, 3.9D-13, 3.9D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.879661 1 U d 0 39 0.507859 1 U d 2
32 -0.028534 1 U d 0 42 -0.028606 1 U d 0
Vector 6 Occ=1.000000D+00 E=-4.130231D+00
MO Center= 1.8D-02, -2.7D-14, -2.6D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.011720 1 U d -1 41 -0.034023 1 U d -1
31 -0.029301 1 U d -1
Vector 7 Occ=1.000000D+00 E=-4.074259D+00
MO Center= 1.8D-02, 1.4D-13, 1.7D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.000811 1 U d -2 40 -0.036571 1 U d -2
Vector 8 Occ=1.000000D+00 E=-4.074259D+00
MO Center= 1.8D-02, 1.7D-13, 1.5D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.000811 1 U d 1 43 -0.036571 1 U d 1
Vector 9 Occ=1.000000D+00 E=-4.066816D+00
MO Center= 1.8D-02, 2.5D-14, 2.5D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.864275 1 U d 2 37 -0.498977 1 U d 0
4 0.031536 1 U s 44 -0.031086 1 U d 2
Vector 10 Occ=1.000000D+00 E=-2.200749D+00
MO Center= 1.4D-02, 3.3D-12, 3.3D-12, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.040152 1 U s 1 -0.556006 1 U s
2 0.524287 1 U s 5 0.466443 1 U s
3 -0.061387 1 U s 34 -0.051793 1 U d 2
39 0.033870 1 U d 2 32 0.029903 1 U d 0
Vector 11 Occ=1.000000D+00 E=-1.207473D+00
MO Center= 1.1D-02, 4.5D-12, -1.3D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.666009 1 U py 10 0.485424 1 U py
19 0.464637 1 U py 16 -0.257269 1 U py
25 0.149829 1 U py
Vector 12 Occ=1.000000D+00 E=-1.207471D+00
MO Center= 1.1D-02, -1.3D-12, 4.5D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.666007 1 U pz 11 0.485424 1 U pz
20 0.464641 1 U pz 17 -0.257271 1 U pz
26 0.149828 1 U pz
Vector 13 Occ=1.000000D+00 E=-1.162124D+00
MO Center= 4.0D-02, 4.6D-12, 4.6D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.666425 1 U px 9 0.472270 1 U px
18 0.421345 1 U px 15 -0.239777 1 U px
24 0.157320 1 U px 89 0.036862 2 H s
88 0.026935 2 H s
Vector 14 Occ=1.000000D+00 E=-5.052340D-01
MO Center= 1.4D+00, -4.0D-12, -4.0D-12, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.495271 1 U s 4 -0.308960 1 U s
89 0.305109 2 H s 5 -0.262411 1 U s
90 0.247095 2 H s 88 0.182127 2 H s
21 -0.178686 1 U px 49 0.166781 1 U d 2
1 0.145935 1 U s 2 -0.131580 1 U s
Vector 15 Occ=0.000000D+00 E=-3.209141D-01
MO Center= 3.8D-02, 1.3D-11, 1.3D-11, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.633320 1 U s 7 0.524807 1 U s
5 -0.478404 1 U s 54 -0.316239 1 U d 2
4 -0.219533 1 U s 52 0.182601 1 U d 0
21 0.176089 1 U px 49 -0.158629 1 U d 2
1 0.141193 1 U s 91 -0.138096 2 H s
Vector 16 Occ=0.000000D+00 E=-2.669175D-01
MO Center= -3.4D-02, 7.1D-12, 7.2D-12, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.584655 1 U d 0 54 0.337539 1 U d 2
47 0.264697 1 U d 0 32 0.174596 1 U d 0
42 0.172105 1 U d 0 49 0.152832 1 U d 2
34 0.100804 1 U d 2 44 0.099367 1 U d 2
78 0.028004 1 U f 1
Vector 17 Occ=0.000000D+00 E=-2.648701D-01
MO Center= -3.2D-02, 3.9D-11, 4.0D-11, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.686965 1 U d -1 46 0.296734 1 U d -1
31 0.199147 1 U d -1 41 0.193047 1 U d -1
75 -0.034195 1 U f -2
Vector 18 Occ=0.000000D+00 E=-2.211509D-01
MO Center= -1.3D-01, -5.0D-11, -1.4D-12, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.593430 1 U d -2 45 0.385625 1 U d -2
30 0.216100 1 U d -2 40 0.198878 1 U d -2
22 0.107202 1 U py 25 -0.107136 1 U py
10 0.030122 1 U py 60 -0.030180 1 U f -3
74 -0.028232 1 U f -3
Vector 19 Occ=0.000000D+00 E=-2.211496D-01
MO Center= -1.3D-01, -1.4D-12, -5.0D-11, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.593439 1 U d 1 48 0.385616 1 U d 1
33 0.216098 1 U d 1 43 0.198878 1 U d 1
23 -0.107205 1 U pz 26 0.107139 1 U pz
11 -0.030123 1 U pz
Vector 20 Occ=0.000000D+00 E=-2.017182D-01
MO Center= -1.3D+00, 5.9D-11, 5.9D-11, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.912602 1 U s 54 0.665897 1 U d 2
90 -0.666250 2 H s 91 -0.585099 2 H s
52 -0.384456 1 U d 0 21 0.342893 1 U px
6 0.240987 1 U s 9 0.156998 1 U px
5 -0.147647 1 U s 49 0.128482 1 U d 2
Vector 21 Occ=0.000000D+00 E=-1.843887D-01
MO Center= 1.8D-02, -1.5D-11, -1.4D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.537747 1 U f 0 65 0.402597 1 U f 2
77 0.250340 1 U f 0 70 0.239513 1 U f 0
79 0.192157 1 U f 2 72 0.177796 1 U f 2
Vector 22 Occ=0.000000D+00 E=-1.843887D-01
MO Center= 1.8D-02, -1.4D-11, -1.5D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.647584 1 U f -1 76 0.305217 1 U f -1
69 0.287232 1 U f -1 60 0.178582 1 U f -3
67 0.080473 1 U f -3 74 0.080235 1 U f -3
Vector 23 Occ=0.000000D+00 E=-1.455854D-01
MO Center= 4.6D-02, -1.5D-11, -1.5D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.526998 1 U f 1 66 0.408226 1 U f 3
71 0.246226 1 U f 1 78 0.239174 1 U f 1
73 0.190734 1 U f 3 80 0.185272 1 U f 3
52 -0.037110 1 U d 0
Vector 24 Occ=0.000000D+00 E=-1.353491D-01
MO Center= 4.3D-02, 1.4D-12, 1.5D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.661976 1 U f -2 68 0.311420 1 U f -2
75 0.309883 1 U f -2 51 0.039413 1 U d -1
Vector 25 Occ=0.000000D+00 E=-1.307442D-01
MO Center= 4.1D-01, 8.4D-11, 8.4D-11, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 0.869880 2 H s 7 -0.588282 1 U s
66 0.442781 1 U f 3 64 -0.342996 1 U f 1
80 0.255264 1 U f 3 90 -0.217265 2 H s
21 -0.210981 1 U px 73 0.202900 1 U f 3
78 -0.197735 1 U f 1 71 -0.157173 1 U f 1
Vector 26 Occ=0.000000D+00 E=-1.231034D-01
MO Center= 3.7D-02, -7.1D-11, 1.5D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.613109 1 U f -3 74 0.340549 1 U f -3
22 0.311997 1 U py 67 0.278128 1 U f -3
25 -0.273945 1 U py 62 -0.166553 1 U f -1
76 -0.095581 1 U f -1 19 -0.090639 1 U py
69 -0.074615 1 U f -1 28 -0.073821 1 U py
Vector 27 Occ=0.000000D+00 E=-1.231032D-01
MO Center= 3.7D-02, 1.1D-12, -7.2D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.507121 1 U f 2 63 -0.382704 1 U f 0
23 0.312072 1 U pz 79 0.284110 1 U f 2
26 -0.274020 1 U pz 72 0.229304 1 U f 2
77 -0.210701 1 U f 0 70 -0.174179 1 U f 0
20 -0.090661 1 U pz 29 -0.073840 1 U pz
Vector 28 Occ=0.000000D+00 E=-1.041499D-01
MO Center= 7.0D-02, 6.9D-12, -1.4D-10, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -1.367628 1 U pz 23 1.315482 1 U pz
29 -0.507268 1 U pz 11 0.328444 1 U pz
20 -0.303261 1 U pz 17 0.161201 1 U pz
65 -0.114884 1 U f 2 72 -0.085984 1 U f 2
63 0.078278 1 U f 0 14 -0.067660 1 U pz
Vector 29 Occ=0.000000D+00 E=-1.041485D-01
MO Center= 7.0D-02, -1.4D-10, 6.9D-12, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -1.367622 1 U py 22 1.315475 1 U py
28 -0.507287 1 U py 10 0.328444 1 U py
19 -0.303251 1 U py 16 0.161195 1 U py
60 -0.132203 1 U f -3 67 -0.100990 1 U f -3
13 -0.067660 1 U py 74 0.066706 1 U f -3
Vector 30 Occ=0.000000D+00 E=-8.695455D-02
MO Center= 2.9D-01, 2.0D-10, 2.0D-10, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.866893 1 U s 7 -1.250974 1 U s
8 -0.561005 1 U s 5 -0.555046 1 U s
4 -0.222052 1 U s 91 -0.165238 2 H s
90 0.157509 2 H s 1 0.140616 1 U s
49 -0.128980 1 U d 2 24 -0.117910 1 U px
Vector 31 Occ=0.000000D+00 E=-5.700843D-02
MO Center= 6.5D-01, -5.8D-11, -5.7D-11, r^2= 5.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.854630 1 U px 90 -0.847715 2 H s
6 0.649635 1 U s 91 0.603757 2 H s
7 -0.392827 1 U s 54 0.375075 1 U d 2
52 -0.216560 1 U d 0 5 -0.192762 1 U s
21 0.166066 1 U px 66 -0.124615 1 U f 3
Vector 32 Occ=0.000000D+00 E=-4.831669D-02
MO Center= -3.1D+00, 8.0D-11, 8.0D-11, r^2= 6.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.461772 1 U s 6 -1.234221 1 U s
91 -0.885133 2 H s 59 -0.650813 1 U d 2
90 0.616307 2 H s 54 -0.384418 1 U d 2
57 0.375803 1 U d 0 27 0.365578 1 U px
8 -0.338519 1 U s 5 0.314230 1 U s
Vector 33 Occ=0.000000D+00 E=-4.592944D-02
MO Center= -3.5D-01, 1.9D-09, 1.9D-09, r^2= 7.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.759684 1 U d 0 59 0.438677 1 U d 2
47 -0.420723 1 U d 0 52 0.374077 1 U d 0
49 -0.242914 1 U d 2 54 0.215997 1 U d 2
32 -0.189804 1 U d 0 34 -0.109587 1 U d 2
37 0.101142 1 U d 0 39 0.058395 1 U d 2
Vector 34 Occ=0.000000D+00 E=-4.535333D-02
MO Center= -3.7D-01, -6.2D-10, -6.2D-10, r^2= 8.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.895774 1 U d -1 46 -0.449645 1 U d -1
51 0.387323 1 U d -1 31 -0.203580 1 U d -1
36 0.108914 1 U d -1 82 -0.058086 1 U f -2
41 -0.035602 1 U d -1
Vector 35 Occ=0.000000D+00 E=-4.370074D-02
MO Center= -3.7D+00, 3.4D-10, -9.8D-10, r^2= 6.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.763464 1 U d 1 26 -0.653046 1 U pz
23 0.595386 1 U pz 29 0.536405 1 U pz
11 0.146011 1 U pz 20 -0.128435 1 U pz
48 -0.120649 1 U d 1 53 0.079719 1 U d 1
17 0.067662 1 U pz 86 0.066878 1 U f 2
Vector 36 Occ=0.000000D+00 E=-4.370057D-02
MO Center= -3.7D+00, -9.7D-10, 3.4D-10, r^2= 6.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.763562 1 U d -2 25 0.652939 1 U py
22 -0.595287 1 U py 28 -0.536292 1 U py
10 -0.145988 1 U py 19 0.128409 1 U py
45 -0.120663 1 U d -2 81 -0.081803 1 U f -3
50 0.079728 1 U d -2 16 -0.067648 1 U py
Vector 37 Occ=0.000000D+00 E=-4.180601D-02
MO Center= 3.0D+00, 3.9D-10, -1.3D-09, r^2= 6.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -0.778656 1 U pz 23 0.710485 1 U pz
29 0.676534 1 U pz 58 -0.617278 1 U d 1
11 0.172914 1 U pz 20 -0.157681 1 U pz
48 0.100960 1 U d 1 17 0.082837 1 U pz
53 -0.062212 1 U d 1 79 0.048345 1 U f 2
Vector 38 Occ=0.000000D+00 E=-4.180577D-02
MO Center= 3.0D+00, -1.3D-09, 3.9D-10, r^2= 6.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -0.778778 1 U py 22 0.710595 1 U py
28 0.676612 1 U py 55 0.617157 1 U d -2
10 0.172942 1 U py 19 -0.157700 1 U py
45 -0.100942 1 U d -2 16 0.082847 1 U py
50 0.062201 1 U d -2 74 0.060128 1 U f -3
Vector 39 Occ=0.000000D+00 E=-3.573787D-02
MO Center= -5.0D-01, 2.3D-10, 2.3D-10, r^2= 5.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 -2.497328 1 U s 6 2.283306 1 U s
8 1.107521 1 U s 5 -0.576033 1 U s
59 -0.377639 1 U d 2 57 0.218070 1 U d 0
54 0.208198 1 U d 2 91 0.184728 2 H s
49 -0.162124 1 U d 2 4 -0.155544 1 U s
Vector 40 Occ=0.000000D+00 E=-2.879249D-02
MO Center= 5.8D-02, -8.5D-11, -2.0D-10, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.881957 1 U f -1 81 0.470655 1 U f -3
Vector 41 Occ=0.000000D+00 E=-2.879247D-02
MO Center= 5.7D-02, -2.0D-10, -8.6D-11, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.911127 1 U f 0 86 0.411363 1 U f 2
Vector 42 Occ=0.000000D+00 E=-2.878024D-02
MO Center= 7.3D-01, 1.1D-10, 1.1D-10, r^2= 1.2D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.786027 1 U f 3 85 -0.606238 1 U f 1
7 -0.167837 1 U s 6 0.166129 1 U s
8 0.108201 1 U s 91 -0.075099 2 H s
59 -0.060495 1 U d 2 90 0.049221 2 H s
5 -0.040108 1 U s 57 0.034845 1 U d 0
Vector 43 Occ=0.000000D+00 E=-2.877623D-02
MO Center= 7.1D-01, -5.2D-10, -2.7D-11, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.878149 1 U f -3 83 -0.470587 1 U f -1
55 0.076912 1 U d -2 25 0.040147 1 U py
22 -0.036761 1 U py 28 -0.029332 1 U py
Vector 44 Occ=0.000000D+00 E=-2.877620D-02
MO Center= 7.1D-01, -2.8D-11, -5.2D-10, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.908734 1 U f 2 84 -0.408400 1 U f 0
58 -0.076959 1 U d 1 26 0.040171 1 U pz
23 -0.036783 1 U pz 29 -0.029349 1 U pz
Vector 45 Occ=0.000000D+00 E=-2.876455D-02
MO Center= 2.8D-01, 3.7D-10, 3.7D-10, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.790195 1 U f 1 87 0.609482 1 U f 3
47 0.048671 1 U d 0 52 -0.047786 1 U d 0
57 -0.030061 1 U d 0 49 0.028104 1 U d 2
54 -0.027554 1 U d 2
Vector 46 Occ=0.000000D+00 E=-2.876335D-02
MO Center= 3.4D-01, 1.7D-10, 1.7D-10, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.998021 1 U f -2 46 -0.047022 1 U d -1
51 0.044663 1 U d -1 56 0.042797 1 U d -1
Vector 47 Occ=0.000000D+00 E=-2.003526D-02
MO Center= 4.0D+00, -3.8D-11, -3.8D-11, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.201686 2 H s 90 -1.618348 2 H s
7 -0.707624 1 U s 54 0.709072 1 U d 2
27 -0.537132 1 U px 8 -0.485100 1 U s
59 -0.438635 1 U d 2 52 -0.409695 1 U d 0
6 0.375503 1 U s 57 0.253403 1 U d 0
Vector 48 Occ=0.000000D+00 E=-1.845526D-02
MO Center= 1.2D-01, 1.5D-10, 1.5D-10, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -0.895600 1 U d 0 47 0.857809 1 U d 0
54 -0.517340 1 U d 2 49 0.495327 1 U d 2
57 0.422584 1 U d 0 32 0.375606 1 U d 0
59 0.244134 1 U d 2 34 0.216886 1 U d 2
37 -0.203369 1 U d 0 39 -0.117428 1 U d 2
Vector 49 Occ=0.000000D+00 E=-1.622394D-02
MO Center= 8.0D-02, -8.6D-11, -8.6D-11, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -1.045700 1 U d -1 46 1.017488 1 U d -1
56 0.452434 1 U d -1 31 0.445988 1 U d -1
36 -0.242628 1 U d -1 41 0.073343 1 U d -1
Vector 50 Occ=0.000000D+00 E= 3.613971D-02
MO Center= -8.6D-03, 5.8D-13, -6.3D-10, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.168766 1 U d 1 48 -1.055992 1 U d 1
33 -0.447722 1 U d 1 38 0.239985 1 U d 1
58 -0.196610 1 U d 1 43 -0.076369 1 U d 1
26 -0.055809 1 U pz 97 0.041889 2 H pz
23 0.038862 1 U pz
Vector 51 Occ=0.000000D+00 E= 3.614050D-02
MO Center= -8.6D-03, -6.3D-10, 2.6D-13, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.168769 1 U d -2 45 -1.055988 1 U d -2
30 -0.447718 1 U d -2 35 0.239982 1 U d -2
55 -0.196609 1 U d -2 40 -0.076370 1 U d -2
25 0.055811 1 U py 96 -0.041888 2 H py
22 -0.038863 1 U py
Vector 52 Occ=0.000000D+00 E= 4.156592D-02
MO Center= -2.5D-01, 6.5D-10, 6.5D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.716364 1 U s 91 -1.552445 2 H s
6 -1.180217 1 U s 49 -0.864252 1 U d 2
90 0.849511 2 H s 54 0.698063 1 U d 2
47 0.498966 1 U d 0 52 -0.403012 1 U d 0
34 -0.354982 1 U d 2 5 0.346139 1 U s
Vector 53 Occ=0.000000D+00 E= 1.616904D-01
MO Center= 3.9D-01, -2.9D-12, -2.9D-12, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.854563 1 U px 21 -1.404036 1 U px
90 -0.884999 2 H s 6 0.467571 1 U s
54 0.468488 1 U d 2 7 0.435552 1 U s
80 0.389503 1 U f 3 9 -0.309466 1 U px
18 0.304789 1 U px 78 -0.301711 1 U f 1
Vector 54 Occ=0.000000D+00 E= 2.104579D-01
MO Center= 1.8D-02, 6.5D-13, 5.5D-13, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.041773 1 U f -1 62 -0.358592 1 U f -1
69 -0.356528 1 U f -1 74 0.265873 1 U f -3
67 -0.089754 1 U f -3 60 -0.088933 1 U f -3
Vector 55 Occ=0.000000D+00 E= 2.104580D-01
MO Center= 1.8D-02, 5.8D-13, 6.2D-13, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.848171 1 U f 0 79 0.660745 1 U f 2
63 -0.289911 1 U f 0 70 -0.289296 1 U f 0
65 -0.229018 1 U f 2 72 -0.226883 1 U f 2
Vector 56 Occ=0.000000D+00 E= 2.768905D-01
MO Center= 1.8D-01, -7.1D-13, -7.0D-11, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.778197 1 U f 2 77 -0.608978 1 U f 0
65 -0.310215 1 U f 2 72 -0.274199 1 U f 2
63 0.240359 1 U f 0 70 0.213811 1 U f 0
26 0.140071 1 U pz 97 0.116268 2 H pz
23 -0.110553 1 U pz 48 0.053142 1 U d 1
Vector 57 Occ=0.000000D+00 E= 2.768917D-01
MO Center= 1.8D-01, -7.1D-11, -7.5D-13, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.957997 1 U f -3 60 -0.379992 1 U f -3
67 -0.336947 1 U f -3 76 -0.242251 1 U f -1
25 0.140059 1 U py 96 0.116270 2 H py
22 -0.110546 1 U py 62 0.098041 1 U f -1
69 0.085827 1 U f -1 45 -0.053141 1 U d -2
Vector 58 Occ=0.000000D+00 E= 2.784245D-01
MO Center= 4.2D-02, 3.3D-12, 3.3D-12, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.842994 1 U f 1 80 0.652964 1 U f 3
64 -0.300904 1 U f 1 71 -0.270341 1 U f 1
66 -0.233078 1 U f 3 73 -0.209401 1 U f 3
52 -0.028471 1 U d 0
Vector 59 Occ=0.000000D+00 E= 2.810799D-01
MO Center= 4.2D-02, 2.3D-13, 2.4D-13, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.066682 1 U f -2 61 -0.381753 1 U f -2
68 -0.350610 1 U f -2 51 0.033464 1 U d -1
Vector 60 Occ=0.000000D+00 E= 3.053771D-01
MO Center= 2.1D+00, 6.1D-11, 6.1D-11, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 4.108206 2 H s 91 -2.076692 2 H s
24 -1.738818 1 U px 6 -1.283556 1 U s
89 -1.071651 2 H s 21 0.813066 1 U px
7 0.712589 1 U s 54 -0.647684 1 U d 2
52 0.373940 1 U d 0 80 0.359499 1 U f 3
Vector 61 Occ=0.000000D+00 E= 4.579302D-01
MO Center= 5.6D-02, -6.4D-13, -6.3D-13, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.161203 1 U px 89 -1.965660 2 H s
6 1.514637 1 U s 21 -1.306266 1 U px
80 -1.152498 1 U f 3 78 0.892712 1 U f 1
5 -0.704924 1 U s 54 0.528054 1 U d 2
49 0.516982 1 U d 2 95 0.349531 2 H px
Vector 62 Occ=0.000000D+00 E= 6.852608D-01
MO Center= 1.5D+00, -7.8D-15, 9.5D-12, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.301224 2 H pz 79 -0.587430 1 U f 2
26 -0.482077 1 U pz 77 0.455796 1 U f 0
53 0.364183 1 U d 1 23 0.286768 1 U pz
43 0.273690 1 U d 1 38 0.113739 1 U d 1
72 0.108106 1 U f 2 70 -0.084368 1 U f 0
Vector 63 Occ=0.000000D+00 E= 6.852609D-01
MO Center= 1.5D+00, 9.5D-12, 1.6D-14, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.301225 2 H py 74 -0.720066 1 U f -3
25 -0.482075 1 U py 50 -0.364184 1 U d -2
22 0.286767 1 U py 40 -0.273688 1 U d -2
76 0.185285 1 U f -1 67 0.132900 1 U f -3
35 -0.113738 1 U d -2 93 -0.078015 2 H py
Vector 64 Occ=0.000000D+00 E= 8.102524D-01
MO Center= 5.0D-01, 1.6D-11, 1.6D-11, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.329028 1 U s 6 -4.225346 1 U s
4 -3.845192 1 U s 90 2.216738 2 H s
24 -2.080626 1 U px 7 2.015867 1 U s
95 -1.276824 2 H px 49 -0.984952 1 U d 2
91 -0.964385 2 H s 2 -0.797946 1 U s
Vector 65 Occ=0.000000D+00 E= 8.934012D-01
MO Center= 1.9D-02, -8.5D-13, -8.7D-13, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.696583 1 U d 0 47 -1.589738 1 U d 0
37 1.044833 1 U d 0 44 0.979475 1 U d 2
49 -0.917773 1 U d 2 39 0.603199 1 U d 2
52 0.566509 1 U d 0 32 -0.463340 1 U d 0
54 0.327067 1 U d 2 34 -0.267489 1 U d 2
Vector 66 Occ=0.000000D+00 E= 8.959558D-01
MO Center= 1.9D-02, -5.6D-12, -5.6D-12, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.962140 1 U d -1 46 -1.832955 1 U d -1
36 1.217505 1 U d -1 51 0.652821 1 U d -1
31 -0.544051 1 U d -1 56 -0.034718 1 U d -1
Vector 67 Occ=0.000000D+00 E= 9.676662D-01
MO Center= 1.8D-01, 2.5D-12, -1.0D-11, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.841840 1 U d 1 48 -1.783566 1 U d 1
38 1.132210 1 U d 1 40 0.651334 1 U d -2
45 -0.630727 1 U d -2 53 0.545364 1 U d 1
33 -0.509646 1 U d 1 35 0.400385 1 U d -2
97 -0.340975 2 H pz 50 0.192859 1 U d -2
Vector 68 Occ=0.000000D+00 E= 9.676662D-01
MO Center= 1.8D-01, -2.0D-11, -7.1D-12, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.841840 1 U d -2 45 -1.783566 1 U d -2
35 1.132208 1 U d -2 43 -0.651334 1 U d 1
48 0.630727 1 U d 1 50 0.545365 1 U d -2
30 -0.509644 1 U d -2 38 -0.400386 1 U d 1
96 0.340974 2 H py 53 -0.192858 1 U d 1
Vector 69 Occ=0.000000D+00 E= 9.970257D-01
MO Center= 9.3D-02, 8.0D-12, 8.0D-12, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -1.963027 1 U d 2 44 1.810399 1 U d 2
39 1.162633 1 U d 2 47 1.133316 1 U d 0
42 -1.045195 1 U d 0 89 1.011436 2 H s
37 -0.671226 1 U d 0 24 -0.660286 1 U px
6 -0.618434 1 U s 34 -0.573867 1 U d 2
Vector 70 Occ=0.000000D+00 E= 1.115102D+00
MO Center= 1.2D+00, -1.3D-11, -1.3D-11, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.154466 1 U s 5 -2.719054 1 U s
24 -2.723210 1 U px 90 2.419980 2 H s
95 -1.820279 2 H px 49 -1.365129 1 U d 2
21 1.161127 1 U px 6 -0.896609 1 U s
89 0.817540 2 H s 91 -0.796551 2 H s
Vector 71 Occ=0.000000D+00 E= 1.501059D+00
MO Center= 2.1D-02, -6.3D-14, 1.9D-13, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.411450 1 U pz 23 -3.661608 1 U pz
17 -1.826399 1 U pz 26 1.282291 1 U pz
11 0.295960 1 U pz 72 0.131510 1 U f 2
70 -0.122601 1 U f 0 65 -0.091117 1 U f 2
63 0.082282 1 U f 0 97 -0.054646 2 H pz
Vector 72 Occ=0.000000D+00 E= 1.501059D+00
MO Center= 2.1D-02, 2.4D-13, -7.0D-14, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 4.411453 1 U py 22 -3.661613 1 U py
16 -1.826401 1 U py 25 1.282296 1 U py
10 0.295959 1 U py 67 0.177455 1 U f -3
60 -0.120845 1 U f -3 96 -0.054646 2 H py
28 -0.042292 1 U py 74 -0.036475 1 U f -3
Vector 73 Occ=0.000000D+00 E= 1.667565D+00
MO Center= 1.8D-02, -1.1D-12, -1.1D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.089290 1 U f 0 72 0.830785 1 U f 2
63 -0.715933 1 U f 0 65 -0.545926 1 U f 2
77 -0.477475 1 U f 0 79 -0.363098 1 U f 2
20 0.058162 1 U pz 23 -0.047436 1 U pz
17 -0.025837 1 U pz
Vector 74 Occ=0.000000D+00 E= 1.667566D+00
MO Center= 1.8D-02, -1.1D-12, -1.1D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.323848 1 U f -1 62 -0.870013 1 U f -1
76 -0.579448 1 U f -1 67 0.352396 1 U f -3
60 -0.231676 1 U f -3 74 -0.155121 1 U f -3
19 -0.058146 1 U py 22 0.047420 1 U py
16 0.025831 1 U py
Vector 75 Occ=0.000000D+00 E= 1.676973D+00
MO Center= 7.6D-02, -7.9D-12, -7.9D-12, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 3.984850 1 U px 21 -3.643574 1 U px
24 1.926793 1 U px 15 -1.612138 1 U px
90 -0.729594 2 H s 73 -0.549076 1 U f 3
6 0.489267 1 U s 71 0.425303 1 U f 1
66 0.366424 1 U f 3 64 -0.283824 1 U f 1
Vector 76 Occ=0.000000D+00 E= 1.713537D+00
MO Center= 2.2D-02, 3.4D-13, 3.3D-13, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.086038 1 U f 1 73 0.841234 1 U f 3
64 -0.710893 1 U f 1 66 -0.550650 1 U f 3
78 -0.490757 1 U f 1 80 -0.380139 1 U f 3
Vector 77 Occ=0.000000D+00 E= 1.721167D+00
MO Center= 2.2D-02, -6.9D-13, -7.0D-13, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.371563 1 U f -2 61 -0.902227 1 U f -2
75 -0.616515 1 U f -2
Vector 78 Occ=0.000000D+00 E= 1.741211D+00
MO Center= 7.2D-03, 2.5D-11, 1.7D-13, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.324962 1 U f -3 60 -0.865635 1 U f -3
74 -0.648172 1 U f -3 19 -0.628889 1 U py
22 0.560929 1 U py 69 -0.355031 1 U f -1
16 0.263636 1 U py 25 -0.238643 1 U py
62 0.231687 1 U f -1 76 0.173206 1 U f -1
Vector 79 Occ=0.000000D+00 E= 1.741212D+00
MO Center= 7.2D-03, 3.4D-13, 2.5D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.092056 1 U f 2 70 -0.830050 1 U f 0
65 -0.713261 1 U f 2 20 -0.628898 1 U pz
23 0.560937 1 U pz 63 0.542457 1 U f 0
79 -0.533857 1 U f 2 77 0.406351 1 U f 0
17 0.263640 1 U pz 26 -0.238646 1 U pz
Vector 80 Occ=0.000000D+00 E= 1.852497D+00
MO Center= 3.4D-01, -2.4D-11, -2.4D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 2.323388 1 U px 21 -2.096821 1 U px
73 0.942009 1 U f 3 15 -0.923006 1 U px
71 -0.729674 1 U f 1 24 0.676221 1 U px
66 -0.578342 1 U f 3 95 -0.573690 2 H px
5 -0.538979 1 U s 4 0.513292 1 U s
Vector 81 Occ=0.000000D+00 E= 2.443250D+00
MO Center= 1.7D+00, -3.1D-12, -3.1D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.055804 2 H s 88 -1.646768 2 H s
90 -1.145427 2 H s 18 1.022861 1 U px
95 -0.843236 2 H px 49 -0.832990 1 U d 2
4 0.810754 1 U s 21 -0.700243 1 U px
24 -0.643513 1 U px 5 -0.572032 1 U s
Vector 82 Occ=0.000000D+00 E= 3.600719D+00
MO Center= 2.0D+00, -3.8D-13, 2.5D-13, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.258805 2 H py 96 -0.852881 2 H py
74 0.195158 1 U f -3 25 0.188571 1 U py
22 -0.141562 1 U py 50 0.124068 1 U d -2
45 0.089001 1 U d -2 19 0.060690 1 U py
67 -0.050574 1 U f -3 76 -0.050428 1 U f -1
Vector 83 Occ=0.000000D+00 E= 3.600719D+00
MO Center= 2.0D+00, 2.5D-13, -3.8D-13, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.258805 2 H pz 97 -0.852881 2 H pz
26 0.188571 1 U pz 79 0.159376 1 U f 2
23 -0.141562 1 U pz 53 -0.124068 1 U d 1
77 -0.123405 1 U f 0 48 -0.089001 1 U d 1
20 0.060690 1 U pz 11 0.046373 1 U pz
Vector 84 Occ=0.000000D+00 E= 3.822421D+00
MO Center= 1.9D+00, 4.8D-11, 4.8D-11, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.582658 1 U d 2 95 1.499572 2 H px
34 -1.463824 1 U d 2 24 1.420042 1 U px
92 -1.325298 2 H px 90 -1.297458 2 H s
6 1.239230 1 U s 37 -0.913749 1 U d 0
32 0.845140 1 U d 0 89 -0.584049 2 H s
Vector 85 Occ=0.000000D+00 E= 4.589263D+00
MO Center= 1.8D-02, -1.0D-12, -1.0D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -10.200831 1 U d 0 32 9.442506 1 U d 0
39 -5.889360 1 U d 2 34 5.451547 1 U d 2
42 -2.137448 1 U d 0 44 -1.234037 1 U d 2
47 0.932090 1 U d 0 49 0.538134 1 U d 2
52 -0.263789 1 U d 0 54 -0.152297 1 U d 2
Vector 86 Occ=0.000000D+00 E= 4.599651D+00
MO Center= 1.8D-02, -9.5D-13, -9.6D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -11.777987 1 U d -1 31 10.902648 1 U d -1
41 -2.466182 1 U d -1 46 1.074372 1 U d -1
51 -0.304057 1 U d -1
Vector 87 Occ=0.000000D+00 E= 4.664874D+00
MO Center= 2.6D-02, -9.7D-11, 2.8D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -11.803713 1 U d -2 30 10.922887 1 U d -2
40 -2.485321 1 U d -2 45 1.102713 1 U d -2
50 -0.296452 1 U d -2 96 -0.058492 2 H py
38 -0.044178 1 U d 1 33 0.040882 1 U d 1
74 0.035186 1 U f -3 22 -0.025106 1 U py
Vector 88 Occ=0.000000D+00 E= 4.664874D+00
MO Center= 2.6D-02, -4.5D-13, -9.8D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -11.803712 1 U d 1 33 10.922887 1 U d 1
43 -2.485321 1 U d 1 48 1.102712 1 U d 1
53 -0.296452 1 U d 1 97 0.058492 2 H pz
35 0.044178 1 U d -2 30 -0.040882 1 U d -2
79 -0.028743 1 U f 2 23 0.025106 1 U pz
Vector 89 Occ=0.000000D+00 E= 4.721831D+00
MO Center= 7.7D-02, 4.0D-11, 4.0D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -10.179176 1 U d 2 34 9.412588 1 U d 2
37 5.876855 1 U d 0 32 -5.434273 1 U d 0
44 -2.184695 1 U d 2 42 1.261314 1 U d 0
49 1.113555 1 U d 2 47 -0.642902 1 U d 0
6 0.377898 1 U s 24 0.347155 1 U px
Vector 90 Occ=0.000000D+00 E= 6.764850D+00
MO Center= 1.8D-02, -6.4D-14, 1.8D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 6.699097 1 U pz 11 6.238684 1 U pz
20 -5.847375 1 U pz 14 -3.154760 1 U pz
23 2.493780 1 U pz 26 -0.658628 1 U pz
97 0.031620 2 H pz 38 -0.026366 1 U d 1
Vector 91 Occ=0.000000D+00 E= 6.764851D+00
MO Center= 1.8D-02, 1.8D-11, 1.7D-14, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.699097 1 U py 10 6.238684 1 U py
19 -5.847375 1 U py 13 -3.154760 1 U py
22 2.493781 1 U py 25 -0.658628 1 U py
96 0.031620 2 H py 35 0.026367 1 U d -2
Vector 92 Occ=0.000000D+00 E= 7.000647D+00
MO Center= 3.0D-02, -6.7D-12, -6.7D-12, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.885585 1 U px 9 6.350505 1 U px
18 -6.251716 1 U px 12 -3.251500 1 U px
21 2.983158 1 U px 24 -1.150522 1 U px
90 0.539187 2 H s 6 -0.263781 1 U s
54 -0.180631 1 U d 2 5 0.134931 1 U s
Vector 93 Occ=0.000000D+00 E= 2.783776D+01
MO Center= 1.8D-02, -9.9D-16, -1.4D-12, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.147272 1 U pz 17 6.867388 1 U pz
11 -6.157902 1 U pz 20 -4.172177 1 U pz
23 1.513782 1 U pz 26 -0.391150 1 U pz
Vector 94 Occ=0.000000D+00 E= 2.783776D+01
MO Center= 1.8D-02, -1.4D-12, -5.9D-15, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.147272 1 U py 16 6.867388 1 U py
10 -6.157902 1 U py 19 -4.172177 1 U py
22 1.513782 1 U py 25 -0.391150 1 U py
Vector 95 Occ=0.000000D+00 E= 2.813123D+01
MO Center= 2.0D-02, 3.4D-13, 3.4D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.123204 1 U px 15 7.100868 1 U px
9 -6.052609 1 U px 18 -4.482445 1 U px
21 1.811940 1 U px 24 -0.659744 1 U px
90 0.291713 2 H s 6 -0.131649 1 U s
54 -0.105121 1 U d 2 5 0.075823 1 U s
Vector 96 Occ=0.000000D+00 E= 8.714124D+01
MO Center= 1.8D-02, -2.5D-14, -2.5D-14, r^2= 7.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 4.064299 1 U s 1 -2.185608 1 U s
2 1.480821 1 U s 4 -1.092450 1 U s
5 0.729461 1 U s 6 -0.239803 1 U s
7 0.134568 1 U s 89 -0.061071 2 H s
95 0.057130 2 H px 24 0.045893 1 U px
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 6 8 7 5 9 10
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 12 11 13 14 24 26 27 15 16 17
overlap 1.000 1.000 1.000 0.977 0.983 0.943 0.943 0.939 0.970 0.961
alpha 21 22 23 24 25 26 27 28 29 30
beta 18 19 21 22 20 23 25 30 28 29
overlap 0.961 0.961 0.967 0.967 0.740 0.998 0.725 0.935 0.914 0.914
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 36 35 37 38 40 41
overlap 0.933 0.835 0.948 0.934 0.830 0.830 0.783 0.783 0.974 0.975
alpha 41 42 43 44 45 46 47 48 49 50
beta 46 45 42 43 44 47 39 52 49 48
overlap 0.999 0.998 0.997 0.964 0.965 0.767 0.603 0.856 0.915 0.907
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 50 53 56 57 59 54 55 58 60
overlap 0.984 0.984 0.962 0.976 0.976 0.985 0.993 0.993 0.997 0.994
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 63 62 64 66 65 68 67 69 70
overlap 0.995 0.998 0.998 0.999 0.997 0.998 0.941 0.941 0.987 0.989
alpha 71 72 73 74 75 76 77 78 79 80
beta 72 71 75 77 74 73 79 78 76 80
overlap 0.998 0.998 0.999 0.999 0.956 0.956 0.955 0.955 1.000 0.998
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 86 85 87 88 89 91
overlap 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 91 92 93 94 95 96
beta 90 92 94 93 95 96
overlap 1.000 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 6.0062 (Exact = 6.0000)
center of mass
--------------
x = 0.04916151 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 13.646049640251 0.000000000000
0.000000000000 0.000000000000 13.646049640251
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -18.000000 -14.000000 33.000000
1 1 0 0 -1.010076 -2.781426 -3.025441 4.796792
1 0 1 0 0.000000 0.000000 -0.000000 0.000000
1 0 0 1 0.000000 0.000000 -0.000000 0.000000
2 2 0 0 -27.942466 -23.524250 -18.300844 13.882628
2 1 1 0 -0.000000 -0.000000 0.000000 0.000000
2 1 0 1 -0.000000 -0.000000 0.000000 0.000000
2 0 2 0 -24.239249 -15.859417 -8.379833 0.000000
2 0 1 1 -0.000000 -0.000000 0.000000 0.000000
2 0 0 2 -24.239811 -15.859988 -8.379823 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 32
Alpha electrons : 18
Beta electrons : 14
Charge : 1
Spin multiplicity: 5
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 97
number of shells: 31
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
U 1.75 123 25.0 590
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 168
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=m06-2x formula=H1U1 charge=1 mult=5
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 U 0.033616 0.000000 0.000000 0.001100 0.000000 0.000000
2 H 3.721084 0.000000 0.000000 -0.001100 -0.000000 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 6.17 |
----------------------------------------
| WALL | 0.04 | 6.17 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -476.98469605 -8.9D-04 0.00110 0.00110 0.04323 0.07488 275.0
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.95132 -0.00110
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=H1U1 charge=1 mult=5
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
H 6-311++G(2d,2p) 6 10 4s2p
U stuttgart rsc 1997 25 87 8s7p6d4f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 32
Alpha electrons : 18
Beta electrons : 14
Charge : 1
Spin multiplicity: 5
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 97
number of shells: 31
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
U 1.75 123 25.0 590
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 168
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 : 2.95158E-06
Largest S eigenvalue : 2.95158E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
2.95D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=m06-2x formula=H1U1 charge=1 mult=5
Time after variat. SCF: 277.1
Time prior to 1st pass: 277.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62235206
Stack Space remaining (MW): 62.26 62258292
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -476.9846993346 -4.86D+02 2.32D-05 3.07D-05 283.8
2.61D-05 3.21D-05
d= 0,ls=0.0,diis 2 -476.9847024551 -3.12D-06 1.28D-05 4.42D-07 290.5
1.11D-05 4.21D-07
d= 0,ls=0.0,diis 3 -476.9847030075 -5.52D-07 7.14D-06 3.91D-07 297.5
5.71D-06 3.31D-07
Total DFT energy = -476.984703007545
One electron energy = -832.151469105835
Coulomb energy = 375.452764847408
Exchange-Corr. energy = -28.935470146905
Nuclear repulsion energy = 8.649471397787
Numeric. integr. density = 31.999987096430
Total iterative time = 20.4s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.244813D+01
MO Center= 1.5D-02, 2.0D-14, 2.0D-14, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.983059 1 U s 2 -0.063531 1 U s
1 -0.052487 1 U s
Vector 2 Occ=1.000000D+00 E=-7.881663D+00
MO Center= 1.4D-02, 7.9D-14, 2.6D-13, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.605262 1 U pz 17 -0.361546 1 U pz
20 -0.072120 1 U pz
Vector 3 Occ=1.000000D+00 E=-7.881663D+00
MO Center= 1.4D-02, 2.6D-13, 7.9D-14, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.605262 1 U py 16 -0.361546 1 U py
19 -0.072120 1 U py
Vector 4 Occ=1.000000D+00 E=-7.835509D+00
MO Center= 1.5D-02, 5.7D-14, 5.7D-14, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.603687 1 U px 15 -0.362188 1 U px
18 -0.068993 1 U px
Vector 5 Occ=1.000000D+00 E=-4.205249D+00
MO Center= 1.4D-02, -3.9D-14, -4.0D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.028690 1 U d -1 31 -0.046504 1 U d -1
41 -0.033378 1 U d -1
Vector 6 Occ=1.000000D+00 E=-4.193706D+00
MO Center= 1.4D-02, 1.2D-13, 2.5D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.019945 1 U d 1 33 -0.037864 1 U d 1
43 -0.033484 1 U d 1
Vector 7 Occ=1.000000D+00 E=-4.193706D+00
MO Center= 1.4D-02, 2.5D-13, 1.2D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.019946 1 U d -2 30 -0.037865 1 U d -2
40 -0.033484 1 U d -2
Vector 8 Occ=1.000000D+00 E=-4.189920D+00
MO Center= 1.4D-02, 1.3D-13, 1.3D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.887753 1 U d 0 39 0.512599 1 U d 2
32 -0.035184 1 U d 0
Vector 9 Occ=1.000000D+00 E=-4.184205D+00
MO Center= 1.4D-02, 3.9D-14, 4.1D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.883855 1 U d 2 37 -0.510349 1 U d 0
34 -0.033098 1 U d 2 4 0.028147 1 U s
44 -0.027518 1 U d 2
Vector 10 Occ=1.000000D+00 E=-2.244265D+00
MO Center= 1.2D-02, 1.7D-12, 1.6D-12, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.052794 1 U s 1 -0.558992 1 U s
2 0.527208 1 U s 5 0.457863 1 U s
3 -0.060567 1 U s 34 -0.038042 1 U d 2
Vector 11 Occ=1.000000D+00 E=-1.251294D+00
MO Center= 1.0D-02, 7.2D-12, -4.3D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.665192 1 U pz 11 0.478800 1 U pz
20 0.472505 1 U pz 17 -0.262965 1 U pz
26 0.146463 1 U pz
Vector 12 Occ=1.000000D+00 E=-1.251293D+00
MO Center= 1.0D-02, -4.3D-12, 7.2D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.665196 1 U py 10 0.478801 1 U py
19 0.472504 1 U py 16 -0.262965 1 U py
25 0.146459 1 U py
Vector 13 Occ=1.000000D+00 E=-1.217629D+00
MO Center= 3.8D-02, 1.2D-12, 1.2D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.666767 1 U px 9 0.467984 1 U px
18 0.445058 1 U px 15 -0.253181 1 U px
24 0.142588 1 U px 89 0.037497 2 H s
88 0.025568 2 H s
Vector 14 Occ=1.000000D+00 E=-5.237064D-01
MO Center= 1.4D+00, 1.7D-11, 1.8D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.360189 1 U s 89 0.301396 2 H s
4 -0.279161 1 U s 90 0.226819 2 H s
49 0.217959 1 U d 2 88 0.185073 2 H s
21 -0.172718 1 U px 5 -0.151458 1 U s
47 -0.125843 1 U d 0 44 0.122778 1 U d 2
Vector 15 Occ=1.000000D+00 E=-4.993192D-01
MO Center= -1.4D-03, 1.0D-12, 1.2D-12, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.743225 1 U f -2 68 0.322719 1 U f -2
75 0.149390 1 U f -2
Vector 16 Occ=1.000000D+00 E=-4.943920D-01
MO Center= -5.8D-02, -5.9D-11, -1.8D-12, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.725898 1 U f -3 67 0.319271 1 U f -3
74 0.158848 1 U f -3 62 -0.091949 1 U f -1
45 -0.063575 1 U d -2 69 -0.040214 1 U f -1
40 -0.038333 1 U d -2 30 -0.037780 1 U d -2
25 0.026656 1 U py
Vector 17 Occ=1.000000D+00 E=-4.943920D-01
MO Center= -5.8D-02, -7.5D-12, -6.5D-11, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.517544 1 U f 0 65 -0.517233 1 U f 2
70 0.227770 1 U f 0 72 -0.227314 1 U f 2
77 0.114104 1 U f 0 79 -0.112093 1 U f 2
48 -0.063575 1 U d 1 43 -0.038334 1 U d 1
33 -0.037780 1 U d 1 60 -0.030647 1 U f -3
Vector 18 Occ=1.000000D+00 E=-4.064144D-01
MO Center= -2.0D-02, 1.6D-13, 2.4D-13, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.070491 1 U s 4 -0.515857 1 U s
5 -0.438431 1 U s 49 -0.242778 1 U d 2
1 0.234725 1 U s 2 -0.210574 1 U s
47 0.140195 1 U d 0 7 0.126027 1 U s
34 -0.104763 1 U d 2 54 -0.098327 1 U d 2
Vector 19 Occ=0.000000D+00 E=-2.414694D-01
MO Center= -1.6D-02, 8.8D-11, 8.8D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.476122 1 U d 0 52 0.336717 1 U d 0
49 0.274891 1 U d 2 32 0.246167 1 U d 0
42 0.201402 1 U d 0 54 0.194401 1 U d 2
34 0.142126 1 U d 2 44 0.116285 1 U d 2
Vector 20 Occ=0.000000D+00 E=-2.406858D-01
MO Center= 2.3D-02, 8.8D-11, 8.8D-11, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.536659 1 U d -1 51 0.383708 1 U d -1
31 0.290973 1 U d -1 41 0.257421 1 U d -1
Vector 21 Occ=0.000000D+00 E=-2.289908D-01
MO Center= 2.6D-02, 1.6D-11, -3.1D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.516169 1 U d -2 50 0.402758 1 U d -2
30 0.278027 1 U d -2 40 0.226957 1 U d -2
62 0.113230 1 U f -1 60 0.093042 1 U f -3
69 0.055254 1 U f -1 25 -0.046016 1 U py
22 0.042004 1 U py 76 0.039937 1 U f -1
Vector 22 Occ=0.000000D+00 E=-2.289880D-01
MO Center= 2.7D-02, -3.0D-11, 1.6D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.516168 1 U d 1 53 0.402763 1 U d 1
33 0.278027 1 U d 1 43 0.226961 1 U d 1
63 0.142879 1 U f 0 70 0.062315 1 U f 0
26 0.046010 1 U pz 23 -0.041999 1 U pz
77 0.036082 1 U f 0 65 0.032515 1 U f 2
Vector 23 Occ=0.000000D+00 E=-2.236062D-01
MO Center= 4.2D-02, -9.4D-12, -1.3D-10, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.496975 1 U f 2 63 0.475100 1 U f 0
72 0.234755 1 U f 2 70 0.227078 1 U f 0
77 0.153864 1 U f 0 79 0.151573 1 U f 2
48 -0.092994 1 U d 1 53 -0.074440 1 U d 1
26 0.055274 1 U pz 33 -0.050503 1 U d 1
Vector 24 Occ=0.000000D+00 E=-2.236060D-01
MO Center= 4.2D-02, -1.3D-10, -8.8D-12, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.683829 1 U f -1 69 0.324645 1 U f -1
76 0.214052 1 U f -1 45 -0.093014 1 U d -2
50 -0.074457 1 U d -2 60 0.071236 1 U f -3
25 -0.055261 1 U py 30 -0.050514 1 U d -2
40 -0.041147 1 U d -2 67 0.035750 1 U f -3
Vector 25 Occ=0.000000D+00 E=-1.992445D-01
MO Center= -6.9D-01, 8.0D-11, 8.0D-11, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.411723 1 U f 3 54 0.326628 1 U d 2
64 -0.318808 1 U f 1 7 0.297721 1 U s
90 -0.295278 2 H s 49 0.248125 1 U d 2
73 0.198714 1 U f 3 52 -0.188580 1 U d 0
91 -0.172993 2 H s 21 0.165124 1 U px
Vector 26 Occ=0.000000D+00 E=-1.954247D-01
MO Center= 3.7D-02, -1.1D-11, -1.1D-11, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.552863 1 U f 1 66 0.428169 1 U f 3
71 0.253153 1 U f 1 73 0.196054 1 U f 3
78 0.187767 1 U f 1 80 0.145425 1 U f 3
Vector 27 Occ=0.000000D+00 E=-1.779951D-01
MO Center= -6.4D-02, -6.3D-12, -6.5D-12, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.907284 1 U s 91 -0.781997 2 H s
21 0.456767 1 U px 90 -0.370595 2 H s
66 -0.296855 1 U f 3 54 0.274146 1 U d 2
24 -0.253288 1 U px 64 0.229957 1 U f 1
9 0.173521 1 U px 52 -0.158269 1 U d 0
Vector 28 Occ=0.000000D+00 E=-9.419994D-02
MO Center= -4.8D-01, 3.2D-10, 3.1D-10, r^2= 3.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.047251 1 U s 8 -0.900631 1 U s
7 -0.392883 1 U s 5 -0.297857 1 U s
91 -0.178723 2 H s 4 -0.162405 1 U s
27 0.108660 1 U px 1 0.088185 1 U s
2 -0.074667 1 U s 21 0.061781 1 U px
Vector 29 Occ=0.000000D+00 E=-9.201998D-02
MO Center= -2.6D-01, -6.1D-11, -1.8D-10, r^2= 4.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -0.928444 1 U pz 23 0.860799 1 U pz
29 -0.785173 1 U pz 11 0.229743 1 U pz
20 -0.118275 1 U pz 17 0.064943 1 U pz
58 -0.047706 1 U d 1 14 -0.043269 1 U pz
Vector 30 Occ=0.000000D+00 E=-9.201947D-02
MO Center= -2.6D-01, -1.8D-10, -6.2D-11, r^2= 4.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -0.928426 1 U py 22 0.860784 1 U py
28 -0.785182 1 U py 10 0.229738 1 U py
19 -0.118275 1 U py 16 0.064943 1 U py
55 0.047707 1 U d -2 13 -0.043269 1 U py
Vector 31 Occ=0.000000D+00 E=-6.576577D-02
MO Center= -7.7D-01, 7.2D-11, 7.3D-11, r^2= 6.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.905625 1 U px 90 -0.652145 2 H s
91 0.442682 2 H s 54 0.183653 1 U d 2
21 0.137409 1 U px 59 -0.120544 1 U d 2
6 0.114175 1 U s 52 -0.106031 1 U d 0
49 0.100278 1 U d 2 57 0.069596 1 U d 0
Vector 32 Occ=0.000000D+00 E=-4.931265D-02
MO Center= -9.2D-01, -6.1D-11, -6.1D-11, r^2= 8.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.795532 1 U d 2 91 0.651254 2 H s
90 -0.511089 2 H s 57 -0.459240 1 U d 0
54 0.186291 1 U d 2 7 -0.168871 1 U s
8 -0.125719 1 U s 52 -0.107551 1 U d 0
87 0.096583 1 U f 3 6 0.086528 1 U s
Vector 33 Occ=0.000000D+00 E=-4.862945D-02
MO Center= -6.3D-01, 3.3D-10, 3.3D-10, r^2= 9.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.989782 1 U d -1 82 -0.086598 1 U f -2
46 -0.081943 1 U d -1 51 0.057520 1 U d -1
31 -0.037348 1 U d -1
Vector 34 Occ=0.000000D+00 E=-4.860151D-02
MO Center= -6.3D-01, -1.7D-10, -1.6D-10, r^2= 9.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.857540 1 U d 0 59 0.495045 1 U d 2
47 -0.070973 1 U d 0 85 0.068831 1 U f 1
87 0.053308 1 U f 3 52 0.046599 1 U d 0
49 -0.040974 1 U d 2 32 -0.031489 1 U d 0
54 0.026891 1 U d 2
Vector 35 Occ=0.000000D+00 E=-4.782693D-02
MO Center= -1.4D+00, 3.2D-11, -5.1D-11, r^2= 9.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.979221 1 U d -2 25 0.213862 1 U py
22 -0.189796 1 U py 81 -0.117017 1 U f -3
45 -0.078343 1 U d -2 10 -0.049857 1 U py
50 0.046232 1 U d -2 30 -0.035864 1 U d -2
28 -0.035683 1 U py 83 0.030348 1 U f -1
Vector 36 Occ=0.000000D+00 E=-4.782688D-02
MO Center= -1.4D+00, -5.1D-11, 3.2D-11, r^2= 9.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.979220 1 U d 1 26 -0.213871 1 U pz
23 0.189804 1 U pz 86 0.095650 1 U f 2
48 -0.078342 1 U d 1 84 -0.073926 1 U f 0
11 0.049860 1 U pz 53 0.046230 1 U d 1
29 0.035690 1 U pz 33 -0.035864 1 U d 1
Vector 37 Occ=0.000000D+00 E=-3.545654D-02
MO Center= 3.9D-01, -2.2D-10, 1.3D-10, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.405001 1 U pz 23 -1.235180 1 U pz
29 -0.622160 1 U pz 11 -0.321006 1 U pz
20 0.168734 1 U pz 58 0.102051 1 U d 1
17 -0.092150 1 U pz 86 0.084063 1 U f 2
84 -0.065930 1 U f 0 14 0.061973 1 U pz
Vector 38 Occ=0.000000D+00 E=-3.545578D-02
MO Center= 3.9D-01, 1.3D-10, -2.2D-10, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.405014 1 U py 22 -1.235193 1 U py
28 -0.622148 1 U py 10 -0.321007 1 U py
19 0.168739 1 U py 81 0.103621 1 U f -3
55 -0.102041 1 U d -2 16 -0.092152 1 U py
13 0.061974 1 U py 74 -0.029796 1 U f -3
Vector 39 Occ=0.000000D+00 E=-3.165323D-02
MO Center= 1.5D-02, -7.2D-11, -7.3D-11, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.775632 1 U f 0 86 0.590429 1 U f 2
83 0.215364 1 U f -1 81 0.057547 1 U f -3
Vector 40 Occ=0.000000D+00 E=-3.165323D-02
MO Center= 1.5D-02, -7.3D-11, -7.3D-11, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.941746 1 U f -1 81 0.251644 1 U f -3
84 -0.177375 1 U f 0 86 -0.135023 1 U f 2
Vector 41 Occ=0.000000D+00 E=-3.116700D-02
MO Center= 6.6D-01, -7.8D-11, -7.8D-11, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.996198 1 U f -2 56 0.085969 1 U d -1
Vector 42 Occ=0.000000D+00 E=-3.115193D-02
MO Center= 6.6D-01, -8.3D-11, -8.3D-11, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.787498 1 U f 1 87 0.610062 1 U f 3
57 -0.074883 1 U d 0 59 -0.043240 1 U d 2
Vector 43 Occ=0.000000D+00 E=-3.080667D-02
MO Center= 9.7D-01, 6.0D-12, 5.7D-12, r^2= 1.2D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.783016 1 U f 3 85 -0.606591 1 U f 1
91 -0.158166 2 H s 90 0.112652 2 H s
59 -0.079784 1 U d 2 8 0.057078 1 U s
6 0.055231 1 U s 57 0.046069 1 U d 0
54 -0.039494 1 U d 2 7 -0.032582 1 U s
Vector 44 Occ=0.000000D+00 E=-3.075457D-02
MO Center= 1.3D+00, -3.0D-11, 7.3D-11, r^2= 1.2D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.953304 1 U f -3 83 -0.255019 1 U f -1
55 0.130515 1 U d -2 25 -0.119217 1 U py
22 0.104137 1 U py 28 0.068555 1 U py
10 0.026954 1 U py
Vector 45 Occ=0.000000D+00 E=-3.075455D-02
MO Center= 1.3D+00, 7.3D-11, -3.0D-11, r^2= 1.2D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.785378 1 U f 2 84 -0.597501 1 U f 0
58 -0.130514 1 U d 1 26 -0.119188 1 U pz
23 0.104111 1 U pz 29 0.068543 1 U pz
11 0.026947 1 U pz
Vector 46 Occ=0.000000D+00 E=-2.024884D-02
MO Center= 3.6D+00, 1.2D-10, 1.2D-10, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -1.520942 2 H s 6 1.509966 1 U s
7 -1.297703 1 U s 90 1.011792 2 H s
8 0.936204 1 U s 27 0.417189 1 U px
5 -0.314019 1 U s 54 -0.258948 1 U d 2
59 0.241161 1 U d 2 4 -0.185788 1 U s
Vector 47 Occ=0.000000D+00 E=-1.099506D-03
MO Center= -4.4D-02, -5.2D-11, -5.2D-11, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.444643 1 U s 6 -2.833955 1 U s
91 -2.306619 2 H s 90 1.542050 2 H s
5 0.697586 1 U s 27 0.465706 1 U px
8 -0.445421 1 U s 54 -0.439784 1 U d 2
52 0.253906 1 U d 0 59 0.221722 1 U d 2
Vector 48 Occ=0.000000D+00 E= 6.516813D-02
MO Center= -9.8D-02, -4.5D-11, -4.5D-11, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.914544 1 U d 2 49 -0.772794 1 U d 2
91 -0.549063 2 H s 52 -0.527962 1 U d 0
7 0.514798 1 U s 47 0.446136 1 U d 0
6 -0.418557 1 U s 24 -0.328545 1 U px
34 -0.319753 1 U d 2 21 0.257674 1 U px
Vector 49 Occ=0.000000D+00 E= 7.483410D-02
MO Center= 9.2D-03, 2.6D-11, 2.6D-11, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.207360 1 U d -1 46 -0.853731 1 U d -1
31 -0.353192 1 U d -1 41 -0.171573 1 U d -1
56 -0.147051 1 U d -1 36 0.140389 1 U d -1
Vector 50 Occ=0.000000D+00 E= 7.879252D-02
MO Center= 8.1D-03, -2.7D-11, -2.7D-11, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.048095 1 U d 0 47 -0.761672 1 U d 0
54 0.605075 1 U d 2 49 -0.439715 1 U d 2
32 -0.308056 1 U d 0 34 -0.177840 1 U d 2
42 -0.135221 1 U d 0 37 0.127945 1 U d 0
57 -0.124877 1 U d 0 44 -0.078064 1 U d 2
Vector 51 Occ=0.000000D+00 E= 8.409664D-02
MO Center= 2.5D-02, 7.2D-11, 1.3D-12, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.209546 1 U d -2 45 -0.888528 1 U d -2
30 -0.364849 1 U d -2 40 -0.155716 1 U d -2
35 0.152820 1 U d -2 55 -0.141799 1 U d -2
25 0.040421 1 U py 22 -0.028603 1 U py
Vector 52 Occ=0.000000D+00 E= 8.409705D-02
MO Center= 2.5D-02, 1.4D-12, 7.2D-11, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.209546 1 U d 1 48 -0.888529 1 U d 1
33 -0.364850 1 U d 1 43 -0.155717 1 U d 1
38 0.152820 1 U d 1 58 -0.141799 1 U d 1
26 -0.040423 1 U pz 23 0.028604 1 U pz
Vector 53 Occ=0.000000D+00 E= 1.772341D-01
MO Center= 2.6D-02, -1.4D-11, -1.4D-11, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.845101 1 U px 21 -1.348432 1 U px
54 0.702801 1 U d 2 7 0.583003 1 U s
90 -0.583902 2 H s 91 -0.535999 2 H s
6 0.434719 1 U s 52 -0.405766 1 U d 0
89 -0.344339 2 H s 80 0.335409 1 U f 3
Vector 54 Occ=0.000000D+00 E= 2.817712D-01
MO Center= 1.9D-01, 3.7D-12, -7.4D-11, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.736075 1 U f 2 77 -0.659006 1 U f 0
65 -0.232119 1 U f 2 63 0.206426 1 U f 0
72 -0.169698 1 U f 2 97 0.155701 2 H pz
70 0.147075 1 U f 0 53 0.031094 1 U d 1
48 0.027543 1 U d 1
Vector 55 Occ=0.000000D+00 E= 2.817733D-01
MO Center= 1.9D-01, -7.4D-11, 3.7D-12, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.971726 1 U f -3 60 -0.305330 1 U f -3
67 -0.220187 1 U f -3 76 -0.178440 1 U f -1
96 0.155705 2 H py 62 0.057127 1 U f -1
69 0.044116 1 U f -1 50 -0.031093 1 U d -2
45 -0.027545 1 U d -2
Vector 56 Occ=0.000000D+00 E= 2.919391D-01
MO Center= 2.3D-02, -8.3D-13, -8.2D-13, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.078756 1 U f -2 61 -0.301528 1 U f -2
68 -0.239760 1 U f -2
Vector 57 Occ=0.000000D+00 E= 2.958533D-01
MO Center= 1.5D-02, -3.0D-11, -5.2D-12, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.048964 1 U f -1 62 -0.346604 1 U f -1
69 -0.270114 1 U f -1 74 0.201345 1 U f -3
60 -0.065613 1 U f -3 67 -0.047848 1 U f -3
Vector 58 Occ=0.000000D+00 E= 2.958534D-01
MO Center= 1.5D-02, -5.2D-12, -3.0D-11, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.801484 1 U f 0 79 0.706037 1 U f 2
63 -0.264109 1 U f 0 65 -0.233849 1 U f 2
70 -0.203227 1 U f 0 72 -0.184255 1 U f 2
Vector 59 Occ=0.000000D+00 E= 2.960867D-01
MO Center= 2.5D-02, 2.1D-11, 2.1D-11, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.844192 1 U f 1 80 0.653924 1 U f 3
64 -0.283485 1 U f 1 71 -0.224624 1 U f 1
66 -0.219590 1 U f 3 73 -0.173996 1 U f 3
Vector 60 Occ=0.000000D+00 E= 3.014307D-01
MO Center= 2.1D+00, 8.3D-11, 8.3D-11, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 4.191087 2 H s 91 -2.087675 2 H s
24 -1.764588 1 U px 6 -1.212105 1 U s
89 -1.120216 2 H s 21 0.819906 1 U px
54 -0.706342 1 U d 2 7 0.625976 1 U s
52 0.407808 1 U d 0 80 0.296335 1 U f 3
Vector 61 Occ=0.000000D+00 E= 4.868650D-01
MO Center= -6.7D-02, -6.2D-12, -6.2D-12, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.039175 1 U px 89 -1.857136 2 H s
6 1.450151 1 U s 21 -1.211137 1 U px
80 -1.154338 1 U f 3 78 0.894159 1 U f 1
5 -0.703760 1 U s 54 0.599098 1 U d 2
49 0.386292 1 U d 2 52 -0.345888 1 U d 0
Vector 62 Occ=0.000000D+00 E= 6.958460D-01
MO Center= 1.4D+00, 1.4D-11, 1.1D-12, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.299183 2 H py 74 -0.740543 1 U f -3
25 -0.450504 1 U py 50 -0.384949 1 U d -2
22 0.284582 1 U py 40 -0.231971 1 U d -2
76 0.190288 1 U f -1 67 0.108539 1 U f -3
93 -0.077850 2 H py 35 -0.069140 1 U d -2
Vector 63 Occ=0.000000D+00 E= 6.958462D-01
MO Center= 1.4D+00, 1.1D-12, 1.4D-11, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.299182 2 H pz 79 -0.603923 1 U f 2
77 0.468920 1 U f 0 26 -0.450507 1 U pz
53 0.384950 1 U d 1 23 0.284586 1 U pz
43 0.231974 1 U d 1 72 0.089887 1 U f 2
94 -0.077850 2 H pz 38 0.069141 1 U d 1
Vector 64 Occ=0.000000D+00 E= 8.009147D-01
MO Center= 4.6D-01, 1.7D-11, 1.7D-11, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.415820 1 U s 6 -4.266213 1 U s
4 -3.889571 1 U s 90 2.186105 2 H s
24 -2.037958 1 U px 7 2.023607 1 U s
95 -1.250355 2 H px 49 -0.992703 1 U d 2
91 -0.963037 2 H s 2 -0.801440 1 U s
Vector 65 Occ=0.000000D+00 E= 9.256111D-01
MO Center= 1.8D-02, 1.3D-12, 1.2D-12, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.919753 1 U d -1 46 -1.899292 1 U d -1
36 1.092697 1 U d -1 51 0.728655 1 U d -1
31 -0.448049 1 U d -1 56 -0.037562 1 U d -1
Vector 66 Occ=0.000000D+00 E= 9.332725D-01
MO Center= 1.8D-02, -3.8D-12, -3.8D-12, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.666532 1 U d 0 47 -1.630722 1 U d 0
44 0.962185 1 U d 2 37 0.941024 1 U d 0
49 -0.941517 1 U d 2 52 0.624439 1 U d 0
39 0.543312 1 U d 2 32 -0.380148 1 U d 0
54 0.360520 1 U d 2 34 -0.219486 1 U d 2
Vector 67 Occ=0.000000D+00 E= 9.649001D-01
MO Center= 1.6D-01, -2.4D-11, 5.0D-12, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.929253 1 U d -2 45 -1.937010 1 U d -2
35 1.116093 1 U d -2 50 0.640607 1 U d -2
30 -0.473758 1 U d -2 96 0.336431 2 H py
74 -0.166187 1 U f -3 25 -0.111140 1 U py
22 0.053811 1 U py 76 0.043181 1 U f -1
Vector 68 Occ=0.000000D+00 E= 9.649017D-01
MO Center= 1.6D-01, 5.0D-12, -2.4D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.929253 1 U d 1 48 -1.937011 1 U d 1
38 1.116093 1 U d 1 53 0.640606 1 U d 1
33 -0.473759 1 U d 1 97 -0.336433 2 H pz
79 0.135907 1 U f 2 26 0.111140 1 U pz
77 -0.104940 1 U f 0 23 -0.053809 1 U pz
Vector 69 Occ=0.000000D+00 E= 1.004649D+00
MO Center= 1.7D-01, 2.0D-11, 2.0D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -1.730421 1 U d 2 44 1.684427 1 U d 2
47 0.999068 1 U d 0 39 0.973862 1 U d 2
42 -0.972514 1 U d 0 89 0.876362 2 H s
90 -0.628376 2 H s 37 -0.562262 1 U d 0
54 0.556929 1 U d 2 5 0.530367 1 U s
Vector 70 Occ=0.000000D+00 E= 1.116002D+00
MO Center= 1.1D+00, -1.7D-11, -1.7D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.035605 1 U s 24 -2.869638 1 U px
5 -2.584286 1 U s 90 2.388709 2 H s
95 -1.840773 2 H px 49 -1.685554 1 U d 2
21 1.311052 1 U px 89 0.995467 2 H s
6 -0.973782 1 U s 47 0.973154 1 U d 0
Vector 71 Occ=0.000000D+00 E= 1.494142D+00
MO Center= 1.6D-02, -7.6D-12, -1.6D-13, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 4.431684 1 U py 22 -3.729714 1 U py
16 -1.823159 1 U py 25 1.343011 1 U py
10 0.289891 1 U py 67 0.118324 1 U f -3
60 -0.071301 1 U f -3 96 -0.044628 2 H py
28 -0.042763 1 U py 74 -0.039498 1 U f -3
Vector 72 Occ=0.000000D+00 E= 1.494144D+00
MO Center= 1.6D-02, -1.6D-13, -7.6D-12, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.431686 1 U pz 23 -3.729718 1 U pz
17 -1.823159 1 U pz 26 1.343014 1 U pz
11 0.289892 1 U pz 72 0.093511 1 U f 2
70 -0.077215 1 U f 0 65 -0.056013 1 U f 2
63 0.046788 1 U f 0 97 -0.044629 2 H pz
Vector 73 Occ=0.000000D+00 E= 1.643621D+00
MO Center= 7.9D-02, -5.9D-12, -5.9D-12, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 4.055994 1 U px 21 -3.723429 1 U px
24 1.927014 1 U px 15 -1.634048 1 U px
90 -0.708481 2 H s 73 -0.519984 1 U f 3
6 0.442839 1 U s 71 0.402768 1 U f 1
66 0.340334 1 U f 3 54 0.276418 1 U d 2
Vector 74 Occ=0.000000D+00 E= 1.665900D+00
MO Center= 1.6D-02, 3.2D-11, 3.3D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.392656 1 U f -2 61 -0.868663 1 U f -2
75 -0.655292 1 U f -2
Vector 75 Occ=0.000000D+00 E= 1.666301D+00
MO Center= 1.3D-02, -3.4D-12, -3.6D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.183571 1 U f -1 62 -0.759560 1 U f -1
67 0.722032 1 U f -3 76 -0.553249 1 U f -1
60 -0.450077 1 U f -3 74 -0.361396 1 U f -3
19 -0.130104 1 U py 22 0.113689 1 U py
16 0.053989 1 U py 25 -0.048375 1 U py
Vector 76 Occ=0.000000D+00 E= 1.666303D+00
MO Center= 1.3D-02, -3.5D-11, -3.4D-12, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.295530 1 U f 0 63 -0.820907 1 U f 0
77 -0.624463 1 U f 0 72 0.493731 1 U f 2
65 -0.324988 1 U f 2 79 -0.216169 1 U f 2
20 0.129975 1 U pz 23 -0.113575 1 U pz
17 -0.053937 1 U pz 26 0.048328 1 U pz
Vector 77 Occ=0.000000D+00 E= 1.681979D+00
MO Center= -3.5D-03, 2.8D-12, 8.8D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.304265 1 U f 2 65 -0.813732 1 U f 2
79 -0.663925 1 U f 2 70 -0.510266 1 U f 0
20 -0.392388 1 U pz 23 0.354611 1 U pz
63 0.306316 1 U f 0 77 0.280631 1 U f 0
17 0.164075 1 U pz 26 -0.156543 1 U pz
Vector 78 Occ=0.000000D+00 E= 1.681979D+00
MO Center= -3.5D-03, 8.8D-12, 2.8D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.201990 1 U f -3 60 -0.740406 1 U f -3
69 -0.718812 1 U f -1 74 -0.628374 1 U f -3
62 0.455843 1 U f -1 19 -0.392386 1 U py
22 0.354610 1 U py 76 0.353109 1 U f -1
16 0.164074 1 U py 25 -0.156542 1 U py
Vector 79 Occ=0.000000D+00 E= 1.694459D+00
MO Center= 1.6D-02, 6.3D-12, 6.3D-12, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.094837 1 U f 1 73 0.848052 1 U f 3
64 -0.698373 1 U f 1 66 -0.540955 1 U f 3
78 -0.511404 1 U f 1 80 -0.396129 1 U f 3
Vector 80 Occ=0.000000D+00 E= 1.818692D+00
MO Center= 3.0D-01, -1.3D-11, -1.3D-11, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 2.197762 1 U px 21 -1.994345 1 U px
73 0.977600 1 U f 3 15 -0.865246 1 U px
71 -0.757246 1 U f 1 24 0.622847 1 U px
95 -0.593614 2 H px 66 -0.584918 1 U f 3
5 -0.551760 1 U s 4 0.532432 1 U s
Vector 81 Occ=0.000000D+00 E= 2.466658D+00
MO Center= 1.8D+00, -2.9D-12, -2.9D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.057761 2 H s 88 -1.659324 2 H s
90 -1.146296 2 H s 18 0.926855 1 U px
49 -0.831885 1 U d 2 95 -0.829357 2 H px
4 0.786133 1 U s 24 -0.667313 1 U px
21 -0.612167 1 U px 5 -0.546960 1 U s
Vector 82 Occ=0.000000D+00 E= 3.648042D+00
MO Center= 2.0D+00, -9.4D-14, 2.3D-13, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.258500 2 H py 96 -0.850881 2 H py
74 0.194542 1 U f -3 25 0.184197 1 U py
22 -0.134995 1 U py 50 0.125768 1 U d -2
45 0.087570 1 U d -2 19 0.053663 1 U py
76 -0.050171 1 U f -1 67 -0.048840 1 U f -3
Vector 83 Occ=0.000000D+00 E= 3.648042D+00
MO Center= 2.0D+00, 2.3D-13, -8.9D-14, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.258500 2 H pz 97 -0.850881 2 H pz
26 0.184198 1 U pz 79 0.158796 1 U f 2
23 -0.134995 1 U pz 53 -0.125768 1 U d 1
77 -0.123075 1 U f 0 48 -0.087570 1 U d 1
20 0.053663 1 U pz 11 0.046468 1 U pz
Vector 84 Occ=0.000000D+00 E= 3.822234D+00
MO Center= 1.9D+00, 4.7D-11, 4.7D-11, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.603806 1 U d 2 34 -1.481634 1 U d 2
95 1.488317 2 H px 24 1.392085 1 U px
92 -1.325049 2 H px 90 -1.295165 2 H s
6 1.217907 1 U s 37 -0.925956 1 U d 0
32 0.855420 1 U d 0 89 -0.543825 2 H s
Vector 85 Occ=0.000000D+00 E= 4.568730D+00
MO Center= 1.5D-02, -1.4D-12, -1.4D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -11.790898 1 U d -1 31 10.910144 1 U d -1
41 -2.488853 1 U d -1 46 1.100285 1 U d -1
51 -0.314950 1 U d -1
Vector 86 Occ=0.000000D+00 E= 4.572973D+00
MO Center= 1.5D-02, -1.6D-12, -1.6D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -10.211847 1 U d 0 32 9.448858 1 U d 0
39 -5.895894 1 U d 2 34 5.455376 1 U d 2
42 -2.155382 1 U d 0 44 -1.244427 1 U d 2
47 0.953868 1 U d 0 49 0.550724 1 U d 2
52 -0.273134 1 U d 0 54 -0.157696 1 U d 2
Vector 87 Occ=0.000000D+00 E= 4.610822D+00
MO Center= 2.4D-02, -9.6D-11, 2.7D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -11.806771 1 U d -2 30 10.922522 1 U d -2
40 -2.500668 1 U d -2 45 1.119068 1 U d -2
38 -0.351602 1 U d 1 33 0.325269 1 U d 1
50 -0.305167 1 U d -2 43 -0.074469 1 U d 1
96 -0.055428 2 H py 74 0.033736 1 U f -3
Vector 88 Occ=0.000000D+00 E= 4.610822D+00
MO Center= 2.4D-02, -3.2D-12, -1.0D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -11.806771 1 U d 1 33 10.922522 1 U d 1
43 -2.500668 1 U d 1 48 1.119068 1 U d 1
35 0.351602 1 U d -2 30 -0.325269 1 U d -2
53 -0.305167 1 U d 1 40 0.074469 1 U d -2
97 0.055428 2 H pz 45 -0.033325 1 U d -2
Vector 89 Occ=0.000000D+00 E= 4.668142D+00
MO Center= 7.1D-02, 4.2D-11, 4.2D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -10.190528 1 U d 2 34 9.419292 1 U d 2
37 5.883586 1 U d 0 32 -5.438306 1 U d 0
44 -2.206796 1 U d 2 42 1.274112 1 U d 0
49 1.145117 1 U d 2 47 -0.661142 1 U d 0
6 0.370575 1 U s 24 0.357049 1 U px
Vector 90 Occ=0.000000D+00 E= 6.721721D+00
MO Center= 1.5D-02, 1.8D-11, 2.4D-13, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.708729 1 U py 10 6.234429 1 U py
19 -5.860556 1 U py 13 -3.145462 1 U py
22 2.508113 1 U py 25 -0.666608 1 U py
35 0.032823 1 U d -2 96 0.030937 2 H py
30 -0.029915 1 U d -2
Vector 91 Occ=0.000000D+00 E= 6.721722D+00
MO Center= 1.5D-02, 2.8D-13, 1.8D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 6.708729 1 U pz 11 6.234429 1 U pz
20 -5.860557 1 U pz 14 -3.145462 1 U pz
23 2.508114 1 U pz 26 -0.666609 1 U pz
38 -0.032824 1 U d 1 97 0.030937 2 H pz
33 0.029915 1 U d 1
Vector 92 Occ=0.000000D+00 E= 6.929661D+00
MO Center= 2.7D-02, -6.5D-12, -6.5D-12, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.892737 1 U px 9 6.342390 1 U px
18 -6.256448 1 U px 12 -3.237068 1 U px
21 2.987408 1 U px 24 -1.151524 1 U px
90 0.538644 2 H s 6 -0.259861 1 U s
54 -0.181982 1 U d 2 5 0.133204 1 U s
Vector 93 Occ=0.000000D+00 E= 2.781415D+01
MO Center= 1.4D-02, -1.5D-12, 1.6D-14, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.149921 1 U py 16 6.863372 1 U py
10 -6.163728 1 U py 19 -4.171296 1 U py
22 1.515048 1 U py 25 -0.392099 1 U py
Vector 94 Occ=0.000000D+00 E= 2.781415D+01
MO Center= 1.4D-02, 1.1D-14, -1.5D-12, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.149921 1 U pz 17 6.863372 1 U pz
11 -6.163728 1 U pz 20 -4.171297 1 U pz
23 1.515048 1 U pz 26 -0.392099 1 U pz
Vector 95 Occ=0.000000D+00 E= 2.807819D+01
MO Center= 1.6D-02, 3.8D-13, 3.8D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.127350 1 U px 15 7.092170 1 U px
9 -6.062216 1 U px 18 -4.476957 1 U px
21 1.810004 1 U px 24 -0.658861 1 U px
90 0.290098 2 H s 6 -0.130184 1 U s
54 -0.104947 1 U d 2 5 0.074846 1 U s
Vector 96 Occ=0.000000D+00 E= 8.714790D+01
MO Center= 1.5D-02, -2.2D-14, -2.2D-14, r^2= 7.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 4.064285 1 U s 1 -2.185779 1 U s
2 1.481016 1 U s 4 -1.091394 1 U s
5 0.728761 1 U s 6 -0.241609 1 U s
7 0.135224 1 U s 89 -0.059044 2 H s
95 0.055752 2 H px 24 0.044130 1 U px
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.239086D+01
MO Center= 1.5D-02, -2.3D-14, -2.3D-14, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.982726 1 U s 2 -0.063744 1 U s
1 -0.052237 1 U s
Vector 2 Occ=1.000000D+00 E=-7.825441D+00
MO Center= 1.4D-02, 2.3D-13, 5.9D-14, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.600020 1 U pz 17 -0.356039 1 U pz
20 -0.076862 1 U pz
Vector 3 Occ=1.000000D+00 E=-7.825439D+00
MO Center= 1.4D-02, 6.0D-14, 2.3D-13, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.600020 1 U py 16 -0.356039 1 U py
19 -0.076862 1 U py
Vector 4 Occ=1.000000D+00 E=-7.750284D+00
MO Center= 1.5D-02, -2.7D-14, -2.7D-14, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.596013 1 U px 15 -0.353677 1 U px
18 -0.077092 1 U px
Vector 5 Occ=1.000000D+00 E=-4.143288D+00
MO Center= 1.4D-02, 3.8D-13, 3.8D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.879666 1 U d 0 39 0.507860 1 U d 2
32 -0.028536 1 U d 0 42 -0.028601 1 U d 0
Vector 6 Occ=1.000000D+00 E=-4.130554D+00
MO Center= 1.4D-02, -3.5D-14, -3.4D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.011706 1 U d -1 41 -0.034024 1 U d -1
31 -0.029287 1 U d -1
Vector 7 Occ=1.000000D+00 E=-4.074561D+00
MO Center= 1.5D-02, 1.2D-13, 1.6D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.000643 1 U d -2 40 -0.036563 1 U d -2
Vector 8 Occ=1.000000D+00 E=-4.074561D+00
MO Center= 1.5D-02, 1.8D-13, 1.4D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.000642 1 U d 1 43 -0.036563 1 U d 1
Vector 9 Occ=1.000000D+00 E=-4.067110D+00
MO Center= 1.4D-02, 3.4D-14, 3.5D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.864285 1 U d 2 37 -0.498980 1 U d 0
4 0.031544 1 U s 44 -0.031090 1 U d 2
Vector 10 Occ=1.000000D+00 E=-2.201033D+00
MO Center= 1.1D-02, 3.1D-12, 3.1D-12, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.040189 1 U s 1 -0.556028 1 U s
2 0.524298 1 U s 5 0.466443 1 U s
3 -0.061385 1 U s 34 -0.051789 1 U d 2
39 0.033843 1 U d 2 32 0.029901 1 U d 0
Vector 11 Occ=1.000000D+00 E=-1.207749D+00
MO Center= 7.4D-03, 4.7D-12, -1.4D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.666135 1 U py 10 0.485467 1 U py
19 0.464630 1 U py 16 -0.257258 1 U py
25 0.149684 1 U py
Vector 12 Occ=1.000000D+00 E=-1.207747D+00
MO Center= 7.4D-03, -1.4D-12, 4.7D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.666134 1 U pz 11 0.485467 1 U pz
20 0.464633 1 U pz 17 -0.257260 1 U pz
26 0.149683 1 U pz
Vector 13 Occ=1.000000D+00 E=-1.162126D+00
MO Center= 3.6D-02, 4.2D-12, 4.2D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.666577 1 U px 9 0.472443 1 U px
18 0.421604 1 U px 15 -0.239887 1 U px
24 0.157461 1 U px 89 0.036376 2 H s
88 0.026511 2 H s
Vector 14 Occ=1.000000D+00 E=-5.047021D-01
MO Center= 1.4D+00, -3.4D-12, -3.4D-12, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.496445 1 U s 4 -0.308409 1 U s
89 0.304940 2 H s 5 -0.262708 1 U s
90 0.247672 2 H s 88 0.181871 2 H s
21 -0.178018 1 U px 49 0.166287 1 U d 2
1 0.145743 1 U s 2 -0.131389 1 U s
Vector 15 Occ=0.000000D+00 E=-3.206085D-01
MO Center= 3.5D-02, 1.4D-11, 1.4D-11, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.632292 1 U s 7 0.526237 1 U s
5 -0.477178 1 U s 54 -0.315375 1 U d 2
4 -0.220667 1 U s 52 0.182100 1 U d 0
21 0.176871 1 U px 49 -0.158687 1 U d 2
1 0.141417 1 U s 91 -0.139661 2 H s
Vector 16 Occ=0.000000D+00 E=-2.667800D-01
MO Center= -3.8D-02, 7.2D-12, 7.4D-12, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.583693 1 U d 0 54 0.336986 1 U d 2
47 0.265490 1 U d 0 32 0.174857 1 U d 0
42 0.172402 1 U d 0 49 0.153288 1 U d 2
34 0.100955 1 U d 2 44 0.099538 1 U d 2
78 0.028324 1 U f 1
Vector 17 Occ=0.000000D+00 E=-2.647240D-01
MO Center= -3.5D-02, 3.9D-11, 3.9D-11, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.685934 1 U d -1 46 0.297603 1 U d -1
31 0.199411 1 U d -1 41 0.193370 1 U d -1
75 -0.034545 1 U f -2
Vector 18 Occ=0.000000D+00 E=-2.212063D-01
MO Center= -1.4D-01, -4.1D-11, -2.2D-12, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.593120 1 U d -2 45 0.385765 1 U d -2
30 0.216199 1 U d -2 40 0.198972 1 U d -2
22 0.108305 1 U py 25 -0.108301 1 U py
60 -0.030595 1 U f -3 10 0.030402 1 U py
74 -0.028513 1 U f -3
Vector 19 Occ=0.000000D+00 E=-2.212052D-01
MO Center= -1.4D-01, -2.2D-12, -4.0D-11, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.593128 1 U d 1 48 0.385757 1 U d 1
33 0.216197 1 U d 1 43 0.198972 1 U d 1
23 -0.108307 1 U pz 26 0.108304 1 U pz
11 -0.030403 1 U pz
Vector 20 Occ=0.000000D+00 E=-2.019001D-01
MO Center= -1.3D+00, 5.1D-11, 5.0D-11, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.909152 1 U s 54 0.665750 1 U d 2
90 -0.663383 2 H s 91 -0.580866 2 H s
52 -0.384371 1 U d 0 21 0.343269 1 U px
6 0.236741 1 U s 9 0.156756 1 U px
5 -0.147475 1 U s 49 0.129064 1 U d 2
Vector 21 Occ=0.000000D+00 E=-1.846629D-01
MO Center= 1.5D-02, -1.5D-11, -1.4D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.537994 1 U f 0 65 0.402535 1 U f 2
77 0.249988 1 U f 0 70 0.239717 1 U f 0
79 0.191772 1 U f 2 72 0.177844 1 U f 2
Vector 22 Occ=0.000000D+00 E=-1.846628D-01
MO Center= 1.5D-02, -1.4D-11, -1.6D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.647687 1 U f -1 76 0.304696 1 U f -1
69 0.287395 1 U f -1 60 0.178813 1 U f -3
67 0.080604 1 U f -3 74 0.080192 1 U f -3
Vector 23 Occ=0.000000D+00 E=-1.458447D-01
MO Center= 4.3D-02, -1.4D-11, -1.3D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.527081 1 U f 1 66 0.408284 1 U f 3
71 0.246302 1 U f 1 78 0.238915 1 U f 1
73 0.190789 1 U f 3 80 0.185068 1 U f 3
52 -0.037296 1 U d 0
Vector 24 Occ=0.000000D+00 E=-1.355895D-01
MO Center= 4.0D-02, 2.6D-12, 2.7D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.662057 1 U f -2 68 0.311511 1 U f -2
75 0.309606 1 U f -2 51 0.039499 1 U d -1
Vector 25 Occ=0.000000D+00 E=-1.307804D-01
MO Center= 4.0D-01, 7.7D-11, 7.8D-11, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 0.865118 2 H s 7 -0.586210 1 U s
66 0.443449 1 U f 3 64 -0.343506 1 U f 1
80 0.255443 1 U f 3 90 -0.214531 2 H s
21 -0.210729 1 U px 73 0.203168 1 U f 3
78 -0.197870 1 U f 1 71 -0.157378 1 U f 1
Vector 26 Occ=0.000000D+00 E=-1.232411D-01
MO Center= 3.5D-02, -6.6D-11, 1.7D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.613944 1 U f -3 74 0.339621 1 U f -3
22 0.304231 1 U py 67 0.278787 1 U f -3
25 -0.266003 1 U py 62 -0.167011 1 U f -1
76 -0.095463 1 U f -1 19 -0.088597 1 U py
69 -0.074901 1 U f -1 28 -0.071588 1 U py
Vector 27 Occ=0.000000D+00 E=-1.232409D-01
MO Center= 3.5D-02, 1.2D-12, -6.7D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.507996 1 U f 2 63 -0.383083 1 U f 0
23 0.304293 1 U pz 79 0.283449 1 U f 2
26 -0.266065 1 U pz 72 0.229934 1 U f 2
77 -0.210038 1 U f 0 70 -0.174525 1 U f 0
20 -0.088615 1 U pz 29 -0.071604 1 U pz
Vector 28 Occ=0.000000D+00 E=-1.040080D-01
MO Center= 6.6D-02, 8.1D-12, -1.3D-10, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -1.367210 1 U pz 23 1.314960 1 U pz
29 -0.509086 1 U pz 11 0.328361 1 U pz
20 -0.302783 1 U pz 17 0.160938 1 U pz
65 -0.112037 1 U f 2 72 -0.084555 1 U f 2
63 0.076085 1 U f 0 14 -0.067635 1 U pz
Vector 29 Occ=0.000000D+00 E=-1.040067D-01
MO Center= 6.6D-02, -1.3D-10, 8.1D-12, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -1.367204 1 U py 22 1.314953 1 U py
28 -0.509102 1 U py 10 0.328360 1 U py
19 -0.302774 1 U py 16 0.160933 1 U py
60 -0.128732 1 U f -3 67 -0.099238 1 U f -3
74 0.068091 1 U f -3 13 -0.067635 1 U py
Vector 30 Occ=0.000000D+00 E=-8.713095D-02
MO Center= 2.8D-01, 1.9D-10, 1.9D-10, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.875741 1 U s 7 -1.259944 1 U s
5 -0.557131 1 U s 8 -0.559202 1 U s
4 -0.222526 1 U s 91 -0.159908 2 H s
90 0.152853 2 H s 1 0.141003 1 U s
49 -0.129331 1 U d 2 24 -0.117336 1 U px
Vector 31 Occ=0.000000D+00 E=-5.708506D-02
MO Center= 6.7D-01, -4.5D-11, -4.5D-11, r^2= 5.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.853140 1 U px 90 -0.848623 2 H s
6 0.650062 1 U s 91 0.609567 2 H s
7 -0.398646 1 U s 54 0.375030 1 U d 2
52 -0.216533 1 U d 0 5 -0.194006 1 U s
21 0.166242 1 U px 66 -0.124958 1 U f 3
Vector 32 Occ=0.000000D+00 E=-4.837015D-02
MO Center= -3.1D+00, 6.8D-11, 6.8D-11, r^2= 6.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.466642 1 U s 6 -1.236610 1 U s
91 -0.884921 2 H s 59 -0.649043 1 U d 2
90 0.614976 2 H s 54 -0.384368 1 U d 2
57 0.374778 1 U d 0 27 0.366973 1 U px
8 -0.343765 1 U s 5 0.315392 1 U s
Vector 33 Occ=0.000000D+00 E=-4.597006D-02
MO Center= -3.5D-01, 1.8D-09, 1.8D-09, r^2= 7.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.759081 1 U d 0 59 0.438324 1 U d 2
47 -0.421841 1 U d 0 52 0.375608 1 U d 0
49 -0.243560 1 U d 2 54 0.216879 1 U d 2
32 -0.190331 1 U d 0 34 -0.109891 1 U d 2
37 0.101517 1 U d 0 39 0.058612 1 U d 2
Vector 34 Occ=0.000000D+00 E=-4.539205D-02
MO Center= -3.8D-01, -6.6D-10, -6.6D-10, r^2= 8.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.895221 1 U d -1 46 -0.450786 1 U d -1
51 0.388849 1 U d -1 31 -0.204102 1 U d -1
36 0.109278 1 U d -1 82 -0.058246 1 U f -2
41 -0.035583 1 U d -1
Vector 35 Occ=0.000000D+00 E=-4.371663D-02
MO Center= -3.7D+00, 3.4D-10, -9.5D-10, r^2= 6.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.766429 1 U d 1 26 -0.650849 1 U pz
23 0.593301 1 U pz 29 0.532469 1 U pz
11 0.145544 1 U pz 20 -0.127779 1 U pz
48 -0.121221 1 U d 1 53 0.080307 1 U d 1
17 0.067323 1 U pz 86 0.067074 1 U f 2
Vector 36 Occ=0.000000D+00 E=-4.371648D-02
MO Center= -3.7D+00, -9.5D-10, 3.4D-10, r^2= 6.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.766516 1 U d -2 25 0.650752 1 U py
22 -0.593212 1 U py 28 -0.532367 1 U py
10 -0.145523 1 U py 19 0.127756 1 U py
45 -0.121233 1 U d -2 81 -0.082057 1 U f -3
50 0.080315 1 U d -2 16 -0.067310 1 U py
Vector 37 Occ=0.000000D+00 E=-4.180190D-02
MO Center= 3.0D+00, 4.3D-10, -1.2D-09, r^2= 6.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -0.783605 1 U pz 23 0.714878 1 U pz
29 0.678514 1 U pz 58 -0.613488 1 U d 1
11 0.174029 1 U pz 20 -0.158434 1 U pz
48 0.100633 1 U d 1 17 0.083242 1 U pz
53 -0.061909 1 U d 1 79 0.048562 1 U f 2
Vector 38 Occ=0.000000D+00 E=-4.180167D-02
MO Center= 3.0D+00, -1.2D-09, 4.3D-10, r^2= 6.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -0.783715 1 U py 22 0.714976 1 U py
28 0.678584 1 U py 55 0.613379 1 U d -2
10 0.174054 1 U py 19 -0.158451 1 U py
45 -0.100616 1 U d -2 16 0.083251 1 U py
50 0.061899 1 U d -2 74 0.060407 1 U f -3
Vector 39 Occ=0.000000D+00 E=-3.579962D-02
MO Center= -5.1D-01, 2.2D-10, 2.2D-10, r^2= 6.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 -2.491142 1 U s 6 2.275206 1 U s
8 1.106036 1 U s 5 -0.573966 1 U s
59 -0.381346 1 U d 2 57 0.220206 1 U d 0
54 0.206801 1 U d 2 91 0.185555 2 H s
49 -0.160659 1 U d 2 4 -0.154780 1 U s
Vector 40 Occ=0.000000D+00 E=-2.879402D-02
MO Center= 4.6D-02, -8.7D-11, -1.9D-10, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.894676 1 U f -1 81 0.446103 1 U f -3
Vector 41 Occ=0.000000D+00 E=-2.879401D-02
MO Center= 4.5D-02, -1.9D-10, -8.9D-11, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.899594 1 U f 0 86 0.436109 1 U f 2
Vector 42 Occ=0.000000D+00 E=-2.878222D-02
MO Center= 7.3D-01, 9.3D-11, 9.0D-11, r^2= 1.2D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.785900 1 U f 3 85 -0.606417 1 U f 1
7 -0.167492 1 U s 6 0.165529 1 U s
8 0.107636 1 U s 91 -0.074024 2 H s
59 -0.061066 1 U d 2 90 0.048574 2 H s
5 -0.039871 1 U s 57 0.035183 1 U d 0
Vector 43 Occ=0.000000D+00 E=-2.877796D-02
MO Center= 7.1D-01, -4.9D-10, -4.0D-11, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.890853 1 U f -3 83 -0.445928 1 U f -1
55 0.077670 1 U d -2 25 0.040306 1 U py
22 -0.036902 1 U py 28 -0.029395 1 U py
Vector 44 Occ=0.000000D+00 E=-2.877794D-02
MO Center= 7.1D-01, -3.5D-11, -4.9D-10, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.897108 1 U f 2 84 -0.433199 1 U f 0
58 -0.077706 1 U d 1 26 0.040324 1 U pz
23 -0.036918 1 U pz 29 -0.029409 1 U pz
Vector 45 Occ=0.000000D+00 E=-2.876710D-02
MO Center= 2.8D-01, 3.7D-10, 3.8D-10, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.789820 1 U f 1 87 0.609467 1 U f 3
47 0.048947 1 U d 0 52 -0.048117 1 U d 0
57 -0.030068 1 U d 0 49 0.028263 1 U d 2
54 -0.027749 1 U d 2
Vector 46 Occ=0.000000D+00 E=-2.876689D-02
MO Center= 3.4D-01, 1.8D-10, 1.9D-10, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.997722 1 U f -2 46 -0.047172 1 U d -1
51 0.044861 1 U d -1 56 0.042854 1 U d -1
Vector 47 Occ=0.000000D+00 E=-2.001179D-02
MO Center= 4.1D+00, -3.2D-11, -3.2D-11, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.200452 2 H s 90 -1.614214 2 H s
54 0.705904 1 U d 2 7 -0.696749 1 U s
27 -0.538623 1 U px 8 -0.487899 1 U s
59 -0.438070 1 U d 2 52 -0.407843 1 U d 0
6 0.363235 1 U s 57 0.253065 1 U d 0
Vector 48 Occ=0.000000D+00 E=-1.849459D-02
MO Center= 1.2D-01, 1.4D-10, 1.4D-10, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -0.895622 1 U d 0 47 0.856983 1 U d 0
54 -0.517331 1 U d 2 49 0.494844 1 U d 2
57 0.423673 1 U d 0 32 0.375303 1 U d 0
59 0.244751 1 U d 2 34 0.216708 1 U d 2
37 -0.203377 1 U d 0 39 -0.117432 1 U d 2
Vector 49 Occ=0.000000D+00 E=-1.626277D-02
MO Center= 7.7D-02, -8.9D-11, -8.9D-11, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -1.045855 1 U d -1 46 1.016702 1 U d -1
56 0.453520 1 U d -1 31 0.445673 1 U d -1
36 -0.242626 1 U d -1 41 0.073078 1 U d -1
Vector 50 Occ=0.000000D+00 E= 3.606839D-02
MO Center= -1.2D-02, 7.7D-13, -6.1D-10, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.168917 1 U d 1 48 -1.055982 1 U d 1
33 -0.447744 1 U d 1 38 0.240058 1 U d 1
58 -0.196824 1 U d 1 43 -0.076328 1 U d 1
26 -0.056098 1 U pz 97 0.041798 2 H pz
23 0.039149 1 U pz
Vector 51 Occ=0.000000D+00 E= 3.606909D-02
MO Center= -1.2D-02, -6.2D-10, 3.5D-13, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.168920 1 U d -2 45 -1.055978 1 U d -2
30 -0.447740 1 U d -2 35 0.240055 1 U d -2
55 -0.196824 1 U d -2 40 -0.076329 1 U d -2
25 0.056100 1 U py 96 -0.041797 2 H py
22 -0.039150 1 U py
Vector 52 Occ=0.000000D+00 E= 4.104286D-02
MO Center= -2.6D-01, 6.3D-10, 6.3D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.704178 1 U s 91 -1.538285 2 H s
6 -1.171401 1 U s 49 -0.864012 1 U d 2
90 0.835254 2 H s 54 0.700954 1 U d 2
47 0.498828 1 U d 0 52 -0.404682 1 U d 0
34 -0.355655 1 U d 2 5 0.344964 1 U s
Vector 53 Occ=0.000000D+00 E= 1.608388D-01
MO Center= 3.9D-01, -2.7D-12, -2.7D-12, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.854325 1 U px 21 -1.406181 1 U px
90 -0.874927 2 H s 54 0.470994 1 U d 2
6 0.456691 1 U s 7 0.443394 1 U s
80 0.387185 1 U f 3 9 -0.310539 1 U px
18 0.303979 1 U px 78 -0.299916 1 U f 1
Vector 54 Occ=0.000000D+00 E= 2.106176D-01
MO Center= 1.5D-02, 2.7D-13, 1.5D-13, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.041807 1 U f -1 62 -0.358402 1 U f -1
69 -0.356199 1 U f -1 74 0.265993 1 U f -3
67 -0.089698 1 U f -3 60 -0.088921 1 U f -3
Vector 55 Occ=0.000000D+00 E= 2.106177D-01
MO Center= 1.5D-02, 1.9D-13, 2.3D-13, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.848285 1 U f 0 79 0.660702 1 U f 2
63 -0.289783 1 U f 0 70 -0.289049 1 U f 0
65 -0.228877 1 U f 2 72 -0.226659 1 U f 2
Vector 56 Occ=0.000000D+00 E= 2.767080D-01
MO Center= 1.8D-01, -5.9D-13, -6.2D-11, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.777346 1 U f 2 77 -0.608189 1 U f 0
65 -0.310000 1 U f 2 72 -0.273848 1 U f 2
63 0.240141 1 U f 0 70 0.213480 1 U f 0
26 0.138518 1 U pz 97 0.118830 2 H pz
23 -0.109354 1 U pz 48 0.053096 1 U d 1
Vector 57 Occ=0.000000D+00 E= 2.767091D-01
MO Center= 1.8D-01, -6.2D-11, -6.4D-13, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.956851 1 U f -3 60 -0.379688 1 U f -3
67 -0.336470 1 U f -3 76 -0.242066 1 U f -1
25 0.138508 1 U py 96 0.118831 2 H py
22 -0.109348 1 U py 62 0.098006 1 U f -1
69 0.085753 1 U f -1 45 -0.053095 1 U d -2
Vector 58 Occ=0.000000D+00 E= 2.784110D-01
MO Center= 3.9D-02, 3.4D-12, 3.4D-12, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.843015 1 U f 1 80 0.652982 1 U f 3
64 -0.300810 1 U f 1 71 -0.270182 1 U f 1
66 -0.233006 1 U f 3 73 -0.209278 1 U f 3
52 -0.028816 1 U d 0
Vector 59 Occ=0.000000D+00 E= 2.810522D-01
MO Center= 3.9D-02, -1.5D-15, 6.1D-15, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.066706 1 U f -2 61 -0.381656 1 U f -2
68 -0.350440 1 U f -2 51 0.033828 1 U d -1
Vector 60 Occ=0.000000D+00 E= 3.051855D-01
MO Center= 2.1D+00, 5.3D-11, 5.3D-11, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 4.097132 2 H s 91 -2.074600 2 H s
24 -1.725397 1 U px 6 -1.270120 1 U s
89 -1.075858 2 H s 21 0.808333 1 U px
7 0.707132 1 U s 54 -0.644620 1 U d 2
52 0.372172 1 U d 0 80 0.359791 1 U f 3
Vector 61 Occ=0.000000D+00 E= 4.574761D-01
MO Center= 5.4D-02, -5.0D-13, -4.9D-13, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.131302 1 U px 89 -1.946285 2 H s
6 1.478581 1 U s 21 -1.298474 1 U px
80 -1.147866 1 U f 3 78 0.889125 1 U f 1
5 -0.692036 1 U s 54 0.525970 1 U d 2
49 0.500548 1 U d 2 95 0.344285 2 H px
Vector 62 Occ=0.000000D+00 E= 6.843336D-01
MO Center= 1.5D+00, 2.0D-14, 8.3D-12, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.297100 2 H pz 79 -0.585746 1 U f 2
26 -0.478899 1 U pz 77 0.454483 1 U f 0
53 0.365679 1 U d 1 23 0.285498 1 U pz
43 0.274597 1 U d 1 38 0.114982 1 U d 1
72 0.108337 1 U f 2 70 -0.084541 1 U f 0
Vector 63 Occ=0.000000D+00 E= 6.843337D-01
MO Center= 1.5D+00, 8.4D-12, 4.2D-14, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.297100 2 H py 74 -0.717997 1 U f -3
25 -0.478898 1 U py 50 -0.365680 1 U d -2
22 0.285498 1 U py 40 -0.274595 1 U d -2
76 0.184758 1 U f -1 67 0.133177 1 U f -3
35 -0.114981 1 U d -2 93 -0.077858 2 H py
Vector 64 Occ=0.000000D+00 E= 8.116177D-01
MO Center= 4.9D-01, 1.5D-11, 1.5D-11, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.349842 1 U s 6 -4.212016 1 U s
4 -3.863176 1 U s 90 2.204320 2 H s
24 -2.068148 1 U px 7 2.008237 1 U s
95 -1.269391 2 H px 49 -0.959769 1 U d 2
91 -0.958642 2 H s 2 -0.800902 1 U s
Vector 65 Occ=0.000000D+00 E= 8.931489D-01
MO Center= 1.6D-02, -6.4D-13, -6.6D-13, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.696524 1 U d 0 47 -1.589733 1 U d 0
37 1.044652 1 U d 0 44 0.979446 1 U d 2
49 -0.917777 1 U d 2 39 0.603099 1 U d 2
52 0.566414 1 U d 0 32 -0.463192 1 U d 0
54 0.327013 1 U d 2 34 -0.267406 1 U d 2
Vector 66 Occ=0.000000D+00 E= 8.957498D-01
MO Center= 1.6D-02, -5.4D-12, -5.4D-12, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.962084 1 U d -1 46 -1.832953 1 U d -1
36 1.217336 1 U d -1 51 0.652719 1 U d -1
31 -0.543913 1 U d -1 56 -0.034723 1 U d -1
Vector 67 Occ=0.000000D+00 E= 9.673961D-01
MO Center= 1.7D-01, -2.2D-13, -1.5D-11, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.952819 1 U d 1 48 -1.889490 1 U d 1
38 1.200123 1 U d 1 53 0.578176 1 U d 1
33 -0.539911 1 U d 1 97 -0.359285 2 H pz
79 0.148787 1 U f 2 77 -0.115179 1 U f 0
26 0.112292 1 U pz 20 -0.058643 1 U pz
Vector 68 Occ=0.000000D+00 E= 9.673962D-01
MO Center= 1.7D-01, -1.6D-11, -6.7D-13, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.952819 1 U d -2 45 -1.889490 1 U d -2
35 1.200122 1 U d -2 50 0.578177 1 U d -2
30 -0.539910 1 U d -2 96 0.359284 2 H py
74 -0.182169 1 U f -3 25 -0.112291 1 U py
19 0.058643 1 U py 76 0.047094 1 U f -1
Vector 69 Occ=0.000000D+00 E= 9.973760D-01
MO Center= 9.5D-02, 6.8D-12, 6.8D-12, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -1.942082 1 U d 2 44 1.805251 1 U d 2
39 1.155486 1 U d 2 47 1.121228 1 U d 0
42 -1.042227 1 U d 0 89 0.994756 2 H s
37 -0.667102 1 U d 0 6 -0.640955 1 U s
24 -0.622329 1 U px 34 -0.567254 1 U d 2
Vector 70 Occ=0.000000D+00 E= 1.112916D+00
MO Center= 1.2D+00, -1.2D-11, -1.2D-11, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.134927 1 U s 24 -2.728262 1 U px
5 -2.687704 1 U s 90 2.408372 2 H s
95 -1.822054 2 H px 49 -1.401382 1 U d 2
21 1.177660 1 U px 6 -0.904143 1 U s
89 0.824474 2 H s 47 0.809077 1 U d 0
Vector 71 Occ=0.000000D+00 E= 1.500977D+00
MO Center= 1.8D-02, -9.1D-14, -5.2D-13, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.411200 1 U pz 23 -3.661778 1 U pz
17 -1.826198 1 U pz 26 1.282606 1 U pz
11 0.295979 1 U pz 72 0.132029 1 U f 2
70 -0.123009 1 U f 0 65 -0.091518 1 U f 2
63 0.082580 1 U f 0 97 -0.055293 2 H pz
Vector 72 Occ=0.000000D+00 E= 1.500977D+00
MO Center= 1.8D-02, -4.7D-13, -9.8D-14, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 4.411203 1 U py 22 -3.661783 1 U py
16 -1.826199 1 U py 25 1.282610 1 U py
10 0.295978 1 U py 67 0.178095 1 U f -3
60 -0.121326 1 U f -3 96 -0.055293 2 H py
28 -0.042280 1 U py 74 -0.036652 1 U f -3
Vector 73 Occ=0.000000D+00 E= 1.667360D+00
MO Center= 1.5D-02, -1.1D-12, -1.1D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.089461 1 U f 0 72 0.830638 1 U f 2
63 -0.715982 1 U f 0 65 -0.545793 1 U f 2
77 -0.477673 1 U f 0 79 -0.363096 1 U f 2
20 0.058303 1 U pz 23 -0.047557 1 U pz
17 -0.025911 1 U pz
Vector 74 Occ=0.000000D+00 E= 1.667361D+00
MO Center= 1.5D-02, -1.1D-12, -1.1D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.323837 1 U f -1 62 -0.869937 1 U f -1
76 -0.579568 1 U f -1 67 0.352619 1 U f -3
60 -0.231795 1 U f -3 74 -0.155277 1 U f -3
19 -0.058285 1 U py 22 0.047539 1 U py
16 0.025904 1 U py
Vector 75 Occ=0.000000D+00 E= 1.676472D+00
MO Center= 7.4D-02, -6.9D-12, -6.9D-12, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 3.993328 1 U px 21 -3.651478 1 U px
24 1.927821 1 U px 15 -1.615750 1 U px
90 -0.725681 2 H s 73 -0.545552 1 U f 3
6 0.486918 1 U s 71 0.422576 1 U f 1
66 0.364354 1 U f 3 64 -0.282224 1 U f 1
Vector 76 Occ=0.000000D+00 E= 1.713334D+00
MO Center= 1.8D-02, 3.3D-13, 3.3D-13, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.086059 1 U f 1 73 0.841252 1 U f 3
64 -0.710867 1 U f 1 66 -0.550631 1 U f 3
78 -0.490823 1 U f 1 80 -0.380190 1 U f 3
Vector 77 Occ=0.000000D+00 E= 1.720952D+00
MO Center= 1.8D-02, -7.0D-13, -7.1D-13, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.371585 1 U f -2 61 -0.902205 1 U f -2
75 -0.616589 1 U f -2
Vector 78 Occ=0.000000D+00 E= 1.741458D+00
MO Center= 3.7D-03, 2.3D-11, 2.2D-13, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.325205 1 U f -3 60 -0.865488 1 U f -3
74 -0.649172 1 U f -3 19 -0.631566 1 U py
22 0.563573 1 U py 69 -0.355321 1 U f -1
16 0.264676 1 U py 25 -0.239968 1 U py
62 0.231800 1 U f -1 76 0.173564 1 U f -1
Vector 79 Occ=0.000000D+00 E= 1.741458D+00
MO Center= 3.7D-03, 4.6D-13, 2.3D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.092434 1 U f 2 70 -0.830064 1 U f 0
65 -0.713262 1 U f 2 20 -0.631574 1 U pz
23 0.563581 1 U pz 63 0.542272 1 U f 0
79 -0.534753 1 U f 2 77 0.406922 1 U f 0
17 0.264680 1 U pz 26 -0.239971 1 U pz
Vector 80 Occ=0.000000D+00 E= 1.849701D+00
MO Center= 3.4D-01, -2.2D-11, -2.2D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 2.308614 1 U px 21 -2.084294 1 U px
73 0.942567 1 U f 3 15 -0.917621 1 U px
71 -0.730105 1 U f 1 24 0.684040 1 U px
66 -0.579633 1 U f 3 95 -0.559260 2 H px
89 -0.529858 2 H s 5 -0.525379 1 U s
Vector 81 Occ=0.000000D+00 E= 2.440313D+00
MO Center= 1.7D+00, -2.6D-12, -2.6D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.033022 2 H s 88 -1.644614 2 H s
90 -1.159950 2 H s 18 1.017225 1 U px
95 -0.827032 2 H px 49 -0.821860 1 U d 2
4 0.793154 1 U s 21 -0.694027 1 U px
24 -0.622351 1 U px 5 -0.554114 1 U s
Vector 82 Occ=0.000000D+00 E= 3.599456D+00
MO Center= 2.0D+00, -3.8D-13, 2.3D-13, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.258452 2 H py 96 -0.850589 2 H py
74 0.193875 1 U f -3 25 0.187212 1 U py
22 -0.141363 1 U py 50 0.123748 1 U d -2
45 0.088380 1 U d -2 19 0.060785 1 U py
67 -0.049876 1 U f -3 76 -0.050097 1 U f -1
Vector 83 Occ=0.000000D+00 E= 3.599456D+00
MO Center= 2.0D+00, 2.3D-13, -3.8D-13, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.258452 2 H pz 97 -0.850589 2 H pz
26 0.187212 1 U pz 79 0.158329 1 U f 2
23 -0.141363 1 U pz 53 -0.123748 1 U d 1
77 -0.122594 1 U f 0 48 -0.088380 1 U d 1
20 0.060785 1 U pz 11 0.045544 1 U pz
Vector 84 Occ=0.000000D+00 E= 3.822619D+00
MO Center= 1.9D+00, 4.2D-11, 4.2D-11, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.519071 1 U d 2 95 1.496239 2 H px
24 1.408163 1 U px 34 -1.404436 1 U d 2
92 -1.326664 2 H px 90 -1.286531 2 H s
6 1.229036 1 U s 37 -0.877037 1 U d 0
32 0.810853 1 U d 0 89 -0.574571 2 H s
Vector 85 Occ=0.000000D+00 E= 4.588937D+00
MO Center= 1.5D-02, -9.6D-13, -9.6D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -10.200849 1 U d 0 32 9.442513 1 U d 0
39 -5.889360 1 U d 2 34 5.451543 1 U d 2
42 -2.137477 1 U d 0 44 -1.234052 1 U d 2
47 0.932105 1 U d 0 49 0.538141 1 U d 2
52 -0.263776 1 U d 0 54 -0.152289 1 U d 2
Vector 86 Occ=0.000000D+00 E= 4.599382D+00
MO Center= 1.5D-02, -9.3D-13, -9.4D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -11.778002 1 U d -1 31 10.902653 1 U d -1
41 -2.466207 1 U d -1 46 1.074389 1 U d -1
51 -0.304044 1 U d -1
Vector 87 Occ=0.000000D+00 E= 4.664612D+00
MO Center= 2.3D-02, -8.7D-11, 3.6D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -11.803483 1 U d -2 30 10.922679 1 U d -2
40 -2.485162 1 U d -2 45 1.102240 1 U d -2
50 -0.296480 1 U d -2 96 -0.057452 2 H py
38 -0.056924 1 U d 1 33 0.052676 1 U d 1
74 0.034833 1 U f -3 22 -0.025089 1 U py
Vector 88 Occ=0.000000D+00 E= 4.664613D+00
MO Center= 2.3D-02, -4.8D-13, -8.7D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -11.803482 1 U d 1 33 10.922679 1 U d 1
43 -2.485162 1 U d 1 48 1.102239 1 U d 1
53 -0.296480 1 U d 1 97 0.057452 2 H pz
35 0.056924 1 U d -2 30 -0.052676 1 U d -2
79 -0.028456 1 U f 2 23 0.025089 1 U pz
Vector 89 Occ=0.000000D+00 E= 4.719745D+00
MO Center= 6.9D-02, 3.6D-11, 3.6D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -10.190119 1 U d 2 34 9.422651 1 U d 2
37 5.883164 1 U d 0 32 -5.440074 1 U d 0
44 -2.187810 1 U d 2 42 1.263110 1 U d 0
49 1.113415 1 U d 2 47 -0.642820 1 U d 0
6 0.372131 1 U s 24 0.341008 1 U px
Vector 90 Occ=0.000000D+00 E= 6.764579D+00
MO Center= 1.4D-02, -4.9D-14, 1.6D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 6.699187 1 U pz 11 6.238732 1 U pz
20 -5.847569 1 U pz 14 -3.154801 1 U pz
23 2.493984 1 U pz 26 -0.658703 1 U pz
97 0.031670 2 H pz 38 -0.026645 1 U d 1
Vector 91 Occ=0.000000D+00 E= 6.764580D+00
MO Center= 1.4D-02, 1.6D-11, 7.4D-15, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.699187 1 U py 10 6.238732 1 U py
19 -5.847569 1 U py 13 -3.154801 1 U py
22 2.493984 1 U py 25 -0.658704 1 U py
96 0.031670 2 H py 35 0.026645 1 U d -2
Vector 92 Occ=0.000000D+00 E= 6.998469D+00
MO Center= 2.7D-02, -5.8D-12, -5.8D-12, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.883607 1 U px 9 6.349486 1 U px
18 -6.247566 1 U px 12 -3.250612 1 U px
21 2.979215 1 U px 24 -1.147304 1 U px
90 0.535187 2 H s 6 -0.260549 1 U s
54 -0.179941 1 U d 2 5 0.133649 1 U s
Vector 93 Occ=0.000000D+00 E= 2.783748D+01
MO Center= 1.4D-02, -1.6D-15, -1.2D-12, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.147266 1 U pz 17 6.867459 1 U pz
11 -6.157872 1 U pz 20 -4.172275 1 U pz
23 1.513871 1 U pz 26 -0.391186 1 U pz
Vector 94 Occ=0.000000D+00 E= 2.783748D+01
MO Center= 1.4D-02, -1.2D-12, -5.1D-15, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.147266 1 U py 16 6.867459 1 U py
10 -6.157872 1 U py 19 -4.172275 1 U py
22 1.513871 1 U py 25 -0.391186 1 U py
Vector 95 Occ=0.000000D+00 E= 2.812847D+01
MO Center= 1.6D-02, 2.9D-13, 2.8D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.123433 1 U px 15 7.098489 1 U px
9 -6.053660 1 U px 18 -4.479401 1 U px
21 1.809686 1 U px 24 -0.658603 1 U px
90 0.289888 2 H s 6 -0.130522 1 U s
54 -0.104714 1 U d 2 5 0.075104 1 U s
Vector 96 Occ=0.000000D+00 E= 8.713929D+01
MO Center= 1.5D-02, -2.2D-14, -2.2D-14, r^2= 7.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 4.064346 1 U s 1 -2.185736 1 U s
2 1.480969 1 U s 4 -1.091489 1 U s
5 0.728715 1 U s 6 -0.241526 1 U s
7 0.135197 1 U s 89 -0.058993 2 H s
95 0.055737 2 H px 24 0.044096 1 U px
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 6 8 7 5 9 10
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 12 11 13 14 24 26 27 15 16 17
overlap 1.000 1.000 1.000 0.977 0.983 0.944 0.944 0.939 0.970 0.962
alpha 21 22 23 24 25 26 27 28 29 30
beta 18 19 21 22 20 23 25 30 28 29
overlap 0.960 0.960 0.966 0.966 0.741 0.998 0.726 0.935 0.916 0.916
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 36 35 37 38 41 40
overlap 0.933 0.833 0.948 0.934 0.833 0.833 0.787 0.787 0.955 0.955
alpha 41 42 43 44 45 46 47 48 49 50
beta 46 45 42 43 44 47 39 52 49 48
overlap 0.998 0.998 0.997 0.970 0.970 0.769 0.603 0.855 0.915 0.907
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 50 53 56 57 59 54 55 58 60
overlap 0.984 0.984 0.961 0.976 0.976 0.985 0.993 0.993 0.997 0.994
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 63 62 64 66 65 68 67 69 70
overlap 0.995 0.998 0.998 0.999 0.997 0.998 0.998 0.998 0.987 0.988
alpha 71 72 73 74 75 76 77 78 79 80
beta 72 71 75 77 74 73 79 78 76 80
overlap 0.998 0.998 0.999 0.999 0.959 0.959 0.958 0.958 1.000 0.998
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 86 85 87 88 89 91
overlap 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 91 92 93 94 95 96
beta 90 92 94 93 95 96
overlap 1.000 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 6.0063 (Exact = 6.0000)
center of mass
--------------
x = 0.04312299 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 13.736344627052 0.000000000000
0.000000000000 0.000000000000 13.736344627052
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -18.000000 -14.000000 33.000000
1 1 0 0 -1.020966 -2.680217 -2.948754 4.608006
1 0 1 0 0.000000 0.000000 -0.000000 0.000000
1 0 0 1 0.000000 0.000000 -0.000000 0.000000
2 2 0 0 -27.952266 -23.549185 -18.319154 13.916072
2 1 1 0 -0.000000 -0.000000 0.000000 0.000000
2 1 0 1 -0.000000 -0.000000 0.000000 0.000000
2 0 2 0 -24.245085 -15.859592 -8.385493 0.000000
2 0 1 1 0.000000 0.000000 0.000000 0.000000
2 0 0 2 -24.245567 -15.860082 -8.385485 0.000000
Line search:
step= 1.00 grad=-1.3D-05 hess= 6.4D-06 energy= -476.984703 mode=accept
new step= 1.00 predicted energy= -476.984703
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 2
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 U 92.0000 0.01456613 0.00000000 0.00000000
2 H 1.0000 1.97233570 0.00000000 0.00000000
Atomic Mass
-----------
U 238.050800
H 1.007825
Effective nuclear repulsion energy (a.u.) 24.8672302686
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
6.2595646530 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=H1U1 charge=1 mult=5
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
H 6-311++G(2d,2p) 6 10 4s2p
U stuttgart rsc 1997 25 87 8s7p6d4f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 32
Alpha electrons : 18
Beta electrons : 14
Charge : 1
Spin multiplicity: 5
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 97
number of shells: 31
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
U 1.75 123 25.0 590
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 168
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 : 2.95158E-06
Largest S eigenvalue : 2.95158E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
2.95D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=m06-2x formula=H1U1 charge=1 mult=5
Time after variat. SCF: 300.3
Time prior to 1st pass: 300.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62235206
Stack Space remaining (MW): 62.26 62258292
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -476.9847033531 -4.86D+02 9.30D-06 1.71D-07 307.0
2.66D-06 6.23D-08
d= 0,ls=0.0,diis 2 -476.9847038385 -4.85D-07 4.28D-06 1.85D-07 313.7
8.07D-07 5.69D-08
Total DFT energy = -476.984703838491
One electron energy = -832.150215929270
Coulomb energy = 375.451424348110
Exchange-Corr. energy = -28.935383655118
Nuclear repulsion energy = 8.649471397787
Numeric. integr. density = 31.999987095567
Total iterative time = 13.4s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.244816D+01
MO Center= 1.5D-02, 2.0D-14, 2.0D-14, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.983059 1 U s 2 -0.063532 1 U s
1 -0.052487 1 U s
Vector 2 Occ=1.000000D+00 E=-7.881698D+00
MO Center= 1.4D-02, 7.9D-14, 2.6D-13, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.605260 1 U pz 17 -0.361541 1 U pz
20 -0.072126 1 U pz
Vector 3 Occ=1.000000D+00 E=-7.881697D+00
MO Center= 1.4D-02, 2.6D-13, 7.9D-14, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.605260 1 U py 16 -0.361541 1 U py
19 -0.072126 1 U py
Vector 4 Occ=1.000000D+00 E=-7.835518D+00
MO Center= 1.5D-02, 5.5D-14, 5.5D-14, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.603686 1 U px 15 -0.362184 1 U px
18 -0.068994 1 U px
Vector 5 Occ=1.000000D+00 E=-4.205283D+00
MO Center= 1.4D-02, -4.3D-14, -4.3D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.028688 1 U d -1 31 -0.046502 1 U d -1
41 -0.033380 1 U d -1
Vector 6 Occ=1.000000D+00 E=-4.193730D+00
MO Center= 1.4D-02, 1.2D-13, 2.4D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.019941 1 U d 1 33 -0.037861 1 U d 1
43 -0.033488 1 U d 1
Vector 7 Occ=1.000000D+00 E=-4.193730D+00
MO Center= 1.4D-02, 2.4D-13, 1.2D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.019941 1 U d -2 30 -0.037861 1 U d -2
40 -0.033488 1 U d -2
Vector 8 Occ=1.000000D+00 E=-4.189939D+00
MO Center= 1.4D-02, 1.3D-13, 1.3D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.887761 1 U d 0 39 0.512604 1 U d 2
32 -0.035192 1 U d 0
Vector 9 Occ=1.000000D+00 E=-4.184221D+00
MO Center= 1.4D-02, 4.4D-14, 4.6D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.883851 1 U d 2 37 -0.510348 1 U d 0
34 -0.033095 1 U d 2 4 0.028167 1 U s
44 -0.027519 1 U d 2
Vector 10 Occ=1.000000D+00 E=-2.244301D+00
MO Center= 1.2D-02, 1.5D-12, 1.5D-12, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.052800 1 U s 1 -0.558994 1 U s
2 0.527210 1 U s 5 0.457861 1 U s
3 -0.060567 1 U s 34 -0.038068 1 U d 2
Vector 11 Occ=1.000000D+00 E=-1.251332D+00
MO Center= 1.0D-02, 7.1D-12, -4.3D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.665199 1 U pz 11 0.478810 1 U pz
20 0.472516 1 U pz 17 -0.262966 1 U pz
26 0.146446 1 U pz
Vector 12 Occ=1.000000D+00 E=-1.251331D+00
MO Center= 1.0D-02, -4.2D-12, 7.1D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.665203 1 U py 10 0.478810 1 U py
19 0.472515 1 U py 16 -0.262965 1 U py
25 0.146443 1 U py
Vector 13 Occ=1.000000D+00 E=-1.217639D+00
MO Center= 3.8D-02, 1.1D-12, 1.1D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.666775 1 U px 9 0.467987 1 U px
18 0.445055 1 U px 15 -0.253179 1 U px
24 0.142579 1 U px 89 0.037497 2 H s
88 0.025567 2 H s
Vector 14 Occ=1.000000D+00 E=-5.237234D-01
MO Center= 1.4D+00, 1.7D-11, 1.7D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.360166 1 U s 89 0.301415 2 H s
4 -0.279150 1 U s 90 0.226839 2 H s
49 0.217941 1 U d 2 88 0.185084 2 H s
21 -0.172759 1 U px 5 -0.151446 1 U s
47 -0.125832 1 U d 0 44 0.122767 1 U d 2
Vector 15 Occ=1.000000D+00 E=-4.993410D-01
MO Center= -1.4D-03, 1.4D-12, 1.6D-12, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.743230 1 U f -2 68 0.322718 1 U f -2
75 0.149379 1 U f -2
Vector 16 Occ=1.000000D+00 E=-4.944020D-01
MO Center= -5.8D-02, -4.4D-12, -6.0D-11, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.517458 1 U f 0 65 -0.518148 1 U f 2
70 0.227734 1 U f 0 72 -0.227716 1 U f 2
77 0.114082 1 U f 0 79 -0.112280 1 U f 2
48 -0.063639 1 U d 1 43 -0.038361 1 U d 1
33 -0.037809 1 U d 1 26 -0.026715 1 U pz
Vector 17 Occ=1.000000D+00 E=-4.944020D-01
MO Center= -5.8D-02, -6.2D-11, -6.6D-12, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.726390 1 U f -3 67 0.319489 1 U f -3
74 0.158946 1 U f -3 62 -0.092723 1 U f -1
45 -0.063639 1 U d -2 69 -0.040553 1 U f -1
40 -0.038360 1 U d -2 30 -0.037809 1 U d -2
25 0.026723 1 U py
Vector 18 Occ=1.000000D+00 E=-4.064250D-01
MO Center= -2.0D-02, 6.6D-13, 7.6D-13, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.070523 1 U s 4 -0.515881 1 U s
5 -0.438421 1 U s 49 -0.242785 1 U d 2
1 0.234731 1 U s 2 -0.210580 1 U s
47 0.140197 1 U d 0 7 0.126005 1 U s
34 -0.104751 1 U d 2 54 -0.098306 1 U d 2
Vector 19 Occ=0.000000D+00 E=-2.414747D-01
MO Center= -1.6D-02, 9.0D-11, 9.1D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.476121 1 U d 0 52 0.336711 1 U d 0
49 0.274891 1 U d 2 32 0.246184 1 U d 0
42 0.201414 1 U d 0 54 0.194398 1 U d 2
34 0.142135 1 U d 2 44 0.116292 1 U d 2
Vector 20 Occ=0.000000D+00 E=-2.407085D-01
MO Center= 2.3D-02, 8.6D-11, 8.6D-11, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.536686 1 U d -1 51 0.383671 1 U d -1
31 0.290983 1 U d -1 41 0.257423 1 U d -1
Vector 21 Occ=0.000000D+00 E=-2.289959D-01
MO Center= 2.7D-02, 1.5D-11, -3.3D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.516274 1 U d -2 50 0.402834 1 U d -2
30 0.278097 1 U d -2 40 0.227014 1 U d -2
62 0.112364 1 U f -1 60 0.093073 1 U f -3
69 0.054844 1 U f -1 25 -0.045904 1 U py
22 0.041933 1 U py 76 0.039668 1 U f -1
Vector 22 Occ=0.000000D+00 E=-2.289933D-01
MO Center= 2.7D-02, -3.2D-11, 1.5D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.516275 1 U d 1 53 0.402840 1 U d 1
33 0.278098 1 U d 1 43 0.227018 1 U d 1
63 0.142370 1 U f 0 70 0.062077 1 U f 0
26 0.045898 1 U pz 23 -0.041928 1 U pz
77 0.035925 1 U f 0 65 0.031807 1 U f 2
Vector 23 Occ=0.000000D+00 E=-2.236388D-01
MO Center= 4.2D-02, -4.6D-12, -1.3D-10, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.496563 1 U f 2 63 0.475737 1 U f 0
72 0.234568 1 U f 2 70 0.227375 1 U f 0
77 0.154048 1 U f 0 79 0.151450 1 U f 2
48 -0.092409 1 U d 1 53 -0.073952 1 U d 1
26 0.055203 1 U pz 33 -0.050187 1 U d 1
Vector 24 Occ=0.000000D+00 E=-2.236386D-01
MO Center= 4.2D-02, -1.3D-10, -4.0D-12, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.683893 1 U f -1 69 0.324680 1 U f -1
76 0.214067 1 U f -1 45 -0.092433 1 U d -2
50 -0.073972 1 U d -2 60 0.071989 1 U f -3
25 -0.055191 1 U py 30 -0.050200 1 U d -2
40 -0.040902 1 U d -2 67 0.036099 1 U f -3
Vector 25 Occ=0.000000D+00 E=-1.992503D-01
MO Center= -6.9D-01, 7.8D-11, 7.8D-11, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.411674 1 U f 3 54 0.326686 1 U d 2
64 -0.318788 1 U f 1 7 0.297805 1 U s
90 -0.295347 2 H s 49 0.248150 1 U d 2
73 0.198688 1 U f 3 52 -0.188613 1 U d 0
91 -0.173073 2 H s 21 0.165159 1 U px
Vector 26 Occ=0.000000D+00 E=-1.954537D-01
MO Center= 3.7D-02, -8.6D-12, -8.1D-12, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.552861 1 U f 1 66 0.428180 1 U f 3
71 0.253158 1 U f 1 73 0.196064 1 U f 3
78 0.187752 1 U f 1 80 0.145417 1 U f 3
Vector 27 Occ=0.000000D+00 E=-1.779933D-01
MO Center= -6.4D-02, -6.9D-12, -7.1D-12, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.907349 1 U s 91 -0.781990 2 H s
21 0.456731 1 U px 90 -0.370533 2 H s
66 -0.296918 1 U f 3 54 0.274113 1 U d 2
24 -0.253252 1 U px 64 0.230003 1 U f 1
9 0.173502 1 U px 52 -0.158251 1 U d 0
Vector 28 Occ=0.000000D+00 E=-9.420045D-02
MO Center= -4.8D-01, 3.0D-10, 3.0D-10, r^2= 3.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.047377 1 U s 8 -0.900567 1 U s
7 -0.392997 1 U s 5 -0.297880 1 U s
91 -0.178804 2 H s 4 -0.162416 1 U s
27 0.108645 1 U px 1 0.088191 1 U s
2 -0.074672 1 U s 21 0.061787 1 U px
Vector 29 Occ=0.000000D+00 E=-9.202467D-02
MO Center= -2.6D-01, -6.1D-11, -1.6D-10, r^2= 4.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -0.928652 1 U pz 23 0.860970 1 U pz
29 -0.785083 1 U pz 11 0.229789 1 U pz
20 -0.118295 1 U pz 17 0.064957 1 U pz
58 -0.047708 1 U d 1 14 -0.043279 1 U pz
Vector 30 Occ=0.000000D+00 E=-9.202418D-02
MO Center= -2.6D-01, -1.6D-10, -6.1D-11, r^2= 4.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -0.928635 1 U py 22 0.860955 1 U py
28 -0.785091 1 U py 10 0.229784 1 U py
19 -0.118295 1 U py 16 0.064956 1 U py
55 0.047709 1 U d -2 13 -0.043278 1 U py
Vector 31 Occ=0.000000D+00 E=-6.576502D-02
MO Center= -7.7D-01, 7.2D-11, 7.2D-11, r^2= 6.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.905608 1 U px 90 -0.652201 2 H s
91 0.442766 2 H s 54 0.183665 1 U d 2
21 0.137404 1 U px 59 -0.120532 1 U d 2
6 0.114115 1 U s 52 -0.106038 1 U d 0
49 0.100283 1 U d 2 57 0.069589 1 U d 0
Vector 32 Occ=0.000000D+00 E=-4.931267D-02
MO Center= -9.2D-01, -6.2D-11, -6.2D-11, r^2= 8.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.795521 1 U d 2 91 0.651321 2 H s
90 -0.511133 2 H s 57 -0.459239 1 U d 0
54 0.186308 1 U d 2 7 -0.168864 1 U s
8 -0.125757 1 U s 52 -0.107561 1 U d 0
87 0.096585 1 U f 3 6 0.086519 1 U s
Vector 33 Occ=0.000000D+00 E=-4.862902D-02
MO Center= -6.3D-01, 3.3D-10, 3.3D-10, r^2= 9.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.989779 1 U d -1 82 -0.086616 1 U f -2
46 -0.081951 1 U d -1 51 0.057539 1 U d -1
31 -0.037351 1 U d -1
Vector 34 Occ=0.000000D+00 E=-4.860105D-02
MO Center= -6.3D-01, -1.6D-10, -1.6D-10, r^2= 9.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.857535 1 U d 0 59 0.495047 1 U d 2
47 -0.070980 1 U d 0 85 0.068845 1 U f 1
87 0.053319 1 U f 3 52 0.046611 1 U d 0
49 -0.040979 1 U d 2 32 -0.031493 1 U d 0
54 0.026900 1 U d 2
Vector 35 Occ=0.000000D+00 E=-4.782642D-02
MO Center= -1.4D+00, 3.1D-11, -5.3D-11, r^2= 9.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.979200 1 U d -2 25 0.214067 1 U py
22 -0.189973 1 U py 81 -0.117034 1 U f -3
45 -0.078347 1 U d -2 10 -0.049903 1 U py
50 0.046242 1 U d -2 28 -0.035793 1 U py
30 -0.035868 1 U d -2 83 0.030352 1 U f -1
Vector 36 Occ=0.000000D+00 E=-4.782638D-02
MO Center= -1.4D+00, -5.2D-11, 3.1D-11, r^2= 9.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.979199 1 U d 1 26 -0.214076 1 U pz
23 0.189981 1 U pz 86 0.095663 1 U f 2
48 -0.078347 1 U d 1 84 -0.073937 1 U f 0
11 0.049905 1 U pz 53 0.046241 1 U d 1
29 0.035799 1 U pz 33 -0.035868 1 U d 1
Vector 37 Occ=0.000000D+00 E=-3.546654D-02
MO Center= 3.9D-01, -2.2D-10, 1.3D-10, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.404852 1 U pz 23 -1.235026 1 U pz
29 -0.622276 1 U pz 11 -0.320967 1 U pz
20 0.168707 1 U pz 58 0.102212 1 U d 1
17 -0.092139 1 U pz 86 0.083973 1 U f 2
84 -0.065848 1 U f 0 14 0.061966 1 U pz
Vector 38 Occ=0.000000D+00 E=-3.546581D-02
MO Center= 3.9D-01, 1.3D-10, -2.2D-10, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.404865 1 U py 22 -1.235038 1 U py
28 -0.622265 1 U py 10 -0.320969 1 U py
19 0.168712 1 U py 81 0.103500 1 U f -3
55 -0.102202 1 U d -2 16 -0.092141 1 U py
13 0.061967 1 U py 74 -0.029812 1 U f -3
Vector 39 Occ=0.000000D+00 E=-3.165300D-02
MO Center= 1.5D-02, -7.3D-11, -7.3D-11, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.795611 1 U f 0 86 0.605635 1 U f 2
Vector 40 Occ=0.000000D+00 E=-3.165300D-02
MO Center= 1.5D-02, -7.3D-11, -7.3D-11, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.966003 1 U f -1 81 0.258126 1 U f -3
Vector 41 Occ=0.000000D+00 E=-3.116663D-02
MO Center= 6.6D-01, -7.7D-11, -7.7D-11, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.996196 1 U f -2 56 0.085987 1 U d -1
Vector 42 Occ=0.000000D+00 E=-3.115156D-02
MO Center= 6.6D-01, -8.2D-11, -8.3D-11, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.787500 1 U f 1 87 0.610057 1 U f 3
57 -0.074898 1 U d 0 59 -0.043248 1 U d 2
Vector 43 Occ=0.000000D+00 E=-3.080635D-02
MO Center= 9.7D-01, 6.0D-12, 5.8D-12, r^2= 1.2D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.783018 1 U f 3 85 -0.606586 1 U f 1
91 -0.158235 2 H s 90 0.112699 2 H s
59 -0.079776 1 U d 2 8 0.057116 1 U s
6 0.055245 1 U s 57 0.046064 1 U d 0
54 -0.039506 1 U d 2 7 -0.032590 1 U s
Vector 44 Occ=0.000000D+00 E=-3.075414D-02
MO Center= 1.3D+00, -3.0D-11, 7.4D-11, r^2= 1.2D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.953314 1 U f -3 83 -0.255022 1 U f -1
55 0.130533 1 U d -2 25 -0.118994 1 U py
22 0.103938 1 U py 28 0.068476 1 U py
10 0.026903 1 U py
Vector 45 Occ=0.000000D+00 E=-3.075413D-02
MO Center= 1.3D+00, 7.3D-11, -2.9D-11, r^2= 1.2D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.785388 1 U f 2 84 -0.597507 1 U f 0
58 -0.130532 1 U d 1 26 -0.118966 1 U pz
23 0.103914 1 U pz 29 0.068465 1 U pz
11 0.026896 1 U pz
Vector 46 Occ=0.000000D+00 E=-2.025288D-02
MO Center= 3.6D+00, 1.2D-10, 1.2D-10, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -1.520709 2 H s 6 1.510114 1 U s
7 -1.297932 1 U s 90 1.011600 2 H s
8 0.936278 1 U s 27 0.417195 1 U px
5 -0.314046 1 U s 54 -0.258897 1 U d 2
59 0.241169 1 U d 2 4 -0.185788 1 U s
Vector 47 Occ=0.000000D+00 E=-1.100840D-03
MO Center= -4.4D-02, -5.2D-11, -5.2D-11, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.444524 1 U s 6 -2.833846 1 U s
91 -2.306732 2 H s 90 1.542165 2 H s
5 0.697565 1 U s 27 0.465732 1 U px
8 -0.445369 1 U s 54 -0.439815 1 U d 2
52 0.253924 1 U d 0 59 0.221750 1 U d 2
Vector 48 Occ=0.000000D+00 E= 6.516018D-02
MO Center= -9.8D-02, -4.3D-11, -4.3D-11, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.914552 1 U d 2 49 -0.772804 1 U d 2
91 -0.549028 2 H s 52 -0.527972 1 U d 0
7 0.514745 1 U s 47 0.446145 1 U d 0
6 -0.418519 1 U s 24 -0.328526 1 U px
34 -0.319751 1 U d 2 21 0.257662 1 U px
Vector 49 Occ=0.000000D+00 E= 7.482390D-02
MO Center= 9.2D-03, 2.5D-11, 2.5D-11, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.207368 1 U d -1 46 -0.853708 1 U d -1
31 -0.353182 1 U d -1 41 -0.171571 1 U d -1
56 -0.147064 1 U d -1 36 0.140385 1 U d -1
Vector 50 Occ=0.000000D+00 E= 7.878093D-02
MO Center= 8.1D-03, -2.6D-11, -2.6D-11, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.048089 1 U d 0 47 -0.761642 1 U d 0
54 0.605075 1 U d 2 49 -0.439701 1 U d 2
32 -0.308055 1 U d 0 34 -0.177841 1 U d 2
42 -0.135240 1 U d 0 37 0.127940 1 U d 0
57 -0.124888 1 U d 0 44 -0.078075 1 U d 2
Vector 51 Occ=0.000000D+00 E= 8.408480D-02
MO Center= 2.5D-02, 7.1D-11, 1.4D-12, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.209550 1 U d -2 45 -0.888515 1 U d -2
30 -0.364858 1 U d -2 40 -0.155715 1 U d -2
35 0.152830 1 U d -2 55 -0.141811 1 U d -2
25 0.040423 1 U py 22 -0.028599 1 U py
Vector 52 Occ=0.000000D+00 E= 8.408515D-02
MO Center= 2.5D-02, 1.4D-12, 7.1D-11, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.209550 1 U d 1 48 -0.888516 1 U d 1
33 -0.364859 1 U d 1 43 -0.155716 1 U d 1
38 0.152831 1 U d 1 58 -0.141811 1 U d 1
26 -0.040425 1 U pz 23 0.028600 1 U pz
Vector 53 Occ=0.000000D+00 E= 1.772217D-01
MO Center= 2.6D-02, -1.4D-11, -1.4D-11, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.845063 1 U px 21 -1.348397 1 U px
54 0.702774 1 U d 2 7 0.583042 1 U s
90 -0.583878 2 H s 91 -0.536022 2 H s
6 0.434663 1 U s 52 -0.405750 1 U d 0
89 -0.344305 2 H s 80 0.335434 1 U f 3
Vector 54 Occ=0.000000D+00 E= 2.817647D-01
MO Center= 1.9D-01, 3.8D-12, -7.3D-11, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.736561 1 U f 2 77 -0.658450 1 U f 0
65 -0.232248 1 U f 2 63 0.206266 1 U f 0
72 -0.169792 1 U f 2 97 0.155712 2 H pz
70 0.146962 1 U f 0 53 0.031093 1 U d 1
48 0.027542 1 U d 1
Vector 55 Occ=0.000000D+00 E= 2.817667D-01
MO Center= 1.9D-01, -7.4D-11, 3.9D-12, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.971586 1 U f -3 60 -0.305284 1 U f -3
67 -0.220156 1 U f -3 76 -0.179154 1 U f -1
96 0.155715 2 H py 62 0.057323 1 U f -1
69 0.044256 1 U f -1 50 -0.031092 1 U d -2
45 -0.027544 1 U d -2
Vector 56 Occ=0.000000D+00 E= 2.919246D-01
MO Center= 2.3D-02, -7.1D-13, -7.0D-13, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.078758 1 U f -2 61 -0.301518 1 U f -2
68 -0.239758 1 U f -2
Vector 57 Occ=0.000000D+00 E= 2.958377D-01
MO Center= 1.5D-02, -3.0D-11, -5.5D-12, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.048844 1 U f -1 62 -0.346559 1 U f -1
69 -0.270076 1 U f -1 74 0.201999 1 U f -3
60 -0.065856 1 U f -3 67 -0.048038 1 U f -3
Vector 58 Occ=0.000000D+00 E= 2.958379D-01
MO Center= 1.5D-02, -5.5D-12, -3.0D-11, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.801934 1 U f 0 79 0.705534 1 U f 2
63 -0.264275 1 U f 0 65 -0.233663 1 U f 2
70 -0.203356 1 U f 0 72 -0.184107 1 U f 2
Vector 59 Occ=0.000000D+00 E= 2.960814D-01
MO Center= 2.5D-02, 2.1D-11, 2.1D-11, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.844196 1 U f 1 80 0.653925 1 U f 3
64 -0.283477 1 U f 1 71 -0.224620 1 U f 1
66 -0.219583 1 U f 3 73 -0.173993 1 U f 3
Vector 60 Occ=0.000000D+00 E= 3.014284D-01
MO Center= 2.1D+00, 8.3D-11, 8.3D-11, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 4.191088 2 H s 91 -2.087677 2 H s
24 -1.764565 1 U px 6 -1.212059 1 U s
89 -1.120236 2 H s 21 0.819891 1 U px
54 -0.706317 1 U d 2 7 0.625959 1 U s
52 0.407793 1 U d 0 80 0.296316 1 U f 3
Vector 61 Occ=0.000000D+00 E= 4.868640D-01
MO Center= -6.7D-02, -6.1D-12, -6.1D-12, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.039222 1 U px 89 -1.857105 2 H s
6 1.450121 1 U s 21 -1.211178 1 U px
80 -1.154333 1 U f 3 78 0.894154 1 U f 1
5 -0.703723 1 U s 54 0.599116 1 U d 2
49 0.386277 1 U d 2 52 -0.345899 1 U d 0
Vector 62 Occ=0.000000D+00 E= 6.958415D-01
MO Center= 1.4D+00, 1.4D-11, 1.1D-12, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.299181 2 H py 74 -0.740548 1 U f -3
25 -0.450511 1 U py 50 -0.384949 1 U d -2
22 0.284593 1 U py 40 -0.231975 1 U d -2
76 0.190285 1 U f -1 67 0.108540 1 U f -3
93 -0.077851 2 H py 35 -0.069141 1 U d -2
Vector 63 Occ=0.000000D+00 E= 6.958416D-01
MO Center= 1.4D+00, 1.1D-12, 1.4D-11, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.299181 2 H pz 79 -0.603924 1 U f 2
77 0.468927 1 U f 0 26 -0.450514 1 U pz
53 0.384950 1 U d 1 23 0.284597 1 U pz
43 0.231979 1 U d 1 72 0.089879 1 U f 2
94 -0.077851 2 H pz 38 0.069143 1 U d 1
Vector 64 Occ=0.000000D+00 E= 8.009012D-01
MO Center= 4.6D-01, 1.7D-11, 1.7D-11, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.415877 1 U s 6 -4.266215 1 U s
4 -3.889625 1 U s 90 2.186064 2 H s
24 -2.037932 1 U px 7 2.023606 1 U s
95 -1.250322 2 H px 49 -0.992661 1 U d 2
91 -0.963015 2 H s 2 -0.801450 1 U s
Vector 65 Occ=0.000000D+00 E= 9.256000D-01
MO Center= 1.8D-02, 1.1D-12, 1.1D-12, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.919748 1 U d -1 46 -1.899292 1 U d -1
36 1.092673 1 U d -1 51 0.728658 1 U d -1
31 -0.448027 1 U d -1 56 -0.037562 1 U d -1
Vector 66 Occ=0.000000D+00 E= 9.332337D-01
MO Center= 1.8D-02, -3.8D-12, -3.8D-12, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.666528 1 U d 0 47 -1.630737 1 U d 0
44 0.962180 1 U d 2 37 0.941019 1 U d 0
49 -0.941522 1 U d 2 52 0.624451 1 U d 0
39 0.543307 1 U d 2 32 -0.380146 1 U d 0
54 0.360527 1 U d 2 34 -0.219484 1 U d 2
Vector 67 Occ=0.000000D+00 E= 9.648808D-01
MO Center= 1.6D-01, -2.3D-11, 5.1D-12, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.929248 1 U d -2 45 -1.937014 1 U d -2
35 1.116080 1 U d -2 50 0.640606 1 U d -2
30 -0.473748 1 U d -2 96 0.336437 2 H py
74 -0.166188 1 U f -3 25 -0.111116 1 U py
22 0.053759 1 U py 76 0.043185 1 U f -1
Vector 68 Occ=0.000000D+00 E= 9.648822D-01
MO Center= 1.6D-01, 5.0D-12, -2.3D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.929247 1 U d 1 48 -1.937015 1 U d 1
38 1.116080 1 U d 1 53 0.640605 1 U d 1
33 -0.473748 1 U d 1 97 -0.336440 2 H pz
79 0.135910 1 U f 2 26 0.111116 1 U pz
77 -0.104938 1 U f 0 23 -0.053757 1 U pz
Vector 69 Occ=0.000000D+00 E= 1.004648D+00
MO Center= 1.7D-01, 2.0D-11, 2.0D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -1.730447 1 U d 2 44 1.684440 1 U d 2
47 0.999080 1 U d 0 39 0.973872 1 U d 2
42 -0.972519 1 U d 0 89 0.876375 2 H s
90 -0.628339 2 H s 37 -0.562266 1 U d 0
54 0.556928 1 U d 2 5 0.530355 1 U s
Vector 70 Occ=0.000000D+00 E= 1.115998D+00
MO Center= 1.1D+00, -1.7D-11, -1.7D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.035541 1 U s 24 -2.869650 1 U px
5 -2.584214 1 U s 90 2.388741 2 H s
95 -1.840796 2 H px 49 -1.685546 1 U d 2
21 1.311032 1 U px 89 0.995462 2 H s
6 -0.973848 1 U s 47 0.973149 1 U d 0
Vector 71 Occ=0.000000D+00 E= 1.494117D+00
MO Center= 1.6D-02, -7.7D-12, -1.4D-13, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 4.431645 1 U py 22 -3.729696 1 U py
16 -1.823131 1 U py 25 1.343007 1 U py
10 0.289901 1 U py 67 0.118394 1 U f -3
60 -0.071340 1 U f -3 96 -0.044623 2 H py
28 -0.042763 1 U py 74 -0.039534 1 U f -3
Vector 72 Occ=0.000000D+00 E= 1.494119D+00
MO Center= 1.6D-02, -1.5D-13, -7.7D-12, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.431646 1 U pz 23 -3.729699 1 U pz
17 -1.823130 1 U pz 26 1.343009 1 U pz
11 0.289902 1 U pz 72 0.093582 1 U f 2
70 -0.077251 1 U f 0 65 -0.056055 1 U f 2
63 0.046806 1 U f 0 97 -0.044624 2 H pz
Vector 73 Occ=0.000000D+00 E= 1.643620D+00
MO Center= 7.9D-02, -5.9D-12, -6.0D-12, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 4.055986 1 U px 21 -3.723429 1 U px
24 1.927033 1 U px 15 -1.634040 1 U px
90 -0.708491 2 H s 73 -0.519988 1 U f 3
6 0.442844 1 U s 71 0.402773 1 U f 1
66 0.340331 1 U f 3 54 0.276415 1 U d 2
Vector 74 Occ=0.000000D+00 E= 1.665896D+00
MO Center= 1.6D-02, 3.7D-11, 3.8D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.392657 1 U f -2 61 -0.868661 1 U f -2
75 -0.655290 1 U f -2
Vector 75 Occ=0.000000D+00 E= 1.666291D+00
MO Center= 1.3D-02, -3.4D-12, -4.2D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.184269 1 U f -1 62 -0.760009 1 U f -1
67 0.720851 1 U f -3 76 -0.553592 1 U f -1
60 -0.449373 1 U f -3 74 -0.360770 1 U f -3
19 -0.129742 1 U py 22 0.113363 1 U py
16 0.053843 1 U py 25 -0.048232 1 U py
Vector 76 Occ=0.000000D+00 E= 1.666294D+00
MO Center= 1.3D-02, -4.0D-11, -3.4D-12, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.295027 1 U f 0 63 -0.820628 1 U f 0
77 -0.624181 1 U f 0 72 0.494994 1 U f 2
65 -0.325767 1 U f 2 79 -0.216817 1 U f 2
20 0.129624 1 U pz 23 -0.113258 1 U pz
17 -0.053795 1 U pz 26 0.048189 1 U pz
Vector 77 Occ=0.000000D+00 E= 1.681953D+00
MO Center= -3.5D-03, 3.1D-12, 8.5D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.303792 1 U f 2 65 -0.813400 1 U f 2
79 -0.663725 1 U f 2 70 -0.511508 1 U f 0
20 -0.392753 1 U pz 23 0.354925 1 U pz
63 0.307113 1 U f 0 77 0.281227 1 U f 0
17 0.164221 1 U pz 26 -0.156663 1 U pz
Vector 78 Occ=0.000000D+00 E= 1.681954D+00
MO Center= -3.5D-03, 8.4D-12, 3.0D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.202690 1 U f -3 60 -0.740837 1 U f -3
69 -0.717666 1 U f -1 74 -0.628727 1 U f -3
62 0.455085 1 U f -1 19 -0.392751 1 U py
22 0.354924 1 U py 76 0.352581 1 U f -1
16 0.164220 1 U py 25 -0.156662 1 U py
Vector 79 Occ=0.000000D+00 E= 1.694443D+00
MO Center= 1.6D-02, 6.7D-12, 6.7D-12, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.094836 1 U f 1 73 0.848052 1 U f 3
64 -0.698375 1 U f 1 66 -0.540956 1 U f 3
78 -0.511404 1 U f 1 80 -0.396130 1 U f 3
Vector 80 Occ=0.000000D+00 E= 1.818686D+00
MO Center= 3.0D-01, -1.3D-11, -1.3D-11, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 2.197764 1 U px 21 -1.994351 1 U px
73 0.977593 1 U f 3 15 -0.865247 1 U px
71 -0.757240 1 U f 1 24 0.622863 1 U px
95 -0.593603 2 H px 66 -0.584917 1 U f 3
5 -0.551716 1 U s 4 0.532384 1 U s
Vector 81 Occ=0.000000D+00 E= 2.466634D+00
MO Center= 1.8D+00, -2.9D-12, -2.9D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.057773 2 H s 88 -1.659319 2 H s
90 -1.146276 2 H s 18 0.926886 1 U px
49 -0.831904 1 U d 2 95 -0.829388 2 H px
4 0.786146 1 U s 24 -0.667329 1 U px
21 -0.612190 1 U px 5 -0.546970 1 U s
Vector 82 Occ=0.000000D+00 E= 3.648028D+00
MO Center= 2.0D+00, -6.6D-14, 2.3D-13, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.258499 2 H py 96 -0.850879 2 H py
74 0.194541 1 U f -3 25 0.184196 1 U py
22 -0.134994 1 U py 50 0.125768 1 U d -2
45 0.087569 1 U d -2 19 0.053662 1 U py
76 -0.050171 1 U f -1 67 -0.048840 1 U f -3
Vector 83 Occ=0.000000D+00 E= 3.648029D+00
MO Center= 2.0D+00, 2.3D-13, -6.1D-14, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.258499 2 H pz 97 -0.850879 2 H pz
26 0.184196 1 U pz 79 0.158795 1 U f 2
23 -0.134994 1 U pz 53 -0.125768 1 U d 1
77 -0.123075 1 U f 0 48 -0.087569 1 U d 1
20 0.053662 1 U pz 11 0.046469 1 U pz
Vector 84 Occ=0.000000D+00 E= 3.822246D+00
MO Center= 1.9D+00, 4.7D-11, 4.7D-11, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.603824 1 U d 2 34 -1.481650 1 U d 2
95 1.488307 2 H px 24 1.392070 1 U px
92 -1.325049 2 H px 90 -1.295170 2 H s
6 1.217892 1 U s 37 -0.925966 1 U d 0
32 0.855429 1 U d 0 89 -0.543790 2 H s
Vector 85 Occ=0.000000D+00 E= 4.568695D+00
MO Center= 1.5D-02, -1.5D-12, -1.5D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -11.790901 1 U d -1 31 10.910145 1 U d -1
41 -2.488857 1 U d -1 46 1.100289 1 U d -1
51 -0.314952 1 U d -1
Vector 86 Occ=0.000000D+00 E= 4.572942D+00
MO Center= 1.5D-02, -1.6D-12, -1.6D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -10.211853 1 U d 0 32 9.448864 1 U d 0
39 -5.895883 1 U d 2 34 5.455366 1 U d 2
42 -2.155385 1 U d 0 44 -1.244426 1 U d 2
47 0.953868 1 U d 0 49 0.550723 1 U d 2
52 -0.273134 1 U d 0 54 -0.157696 1 U d 2
Vector 87 Occ=0.000000D+00 E= 4.610810D+00
MO Center= 2.4D-02, 1.4D-12, -9.8D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -11.810548 1 U d 1 33 10.926015 1 U d 1
43 -2.501470 1 U d 1 48 1.119427 1 U d 1
53 -0.305264 1 U d 1 35 -0.185620 1 U d -2
30 0.171718 1 U d -2 97 0.055446 2 H pz
40 -0.039314 1 U d -2 79 -0.027698 1 U f 2
Vector 88 Occ=0.000000D+00 E= 4.610810D+00
MO Center= 2.4D-02, -1.0D-10, -1.7D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -11.810548 1 U d -2 30 10.926015 1 U d -2
40 -2.501470 1 U d -2 45 1.119427 1 U d -2
50 -0.305264 1 U d -2 38 0.185620 1 U d 1
33 -0.171718 1 U d 1 96 -0.055446 2 H py
43 0.039314 1 U d 1 74 0.033748 1 U f -3
Vector 89 Occ=0.000000D+00 E= 4.668129D+00
MO Center= 7.1D-02, 4.2D-11, 4.2D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -10.190531 1 U d 2 34 9.419294 1 U d 2
37 5.883574 1 U d 0 32 -5.438295 1 U d 0
44 -2.206795 1 U d 2 42 1.274108 1 U d 0
49 1.145116 1 U d 2 47 -0.661140 1 U d 0
6 0.370581 1 U s 24 0.357041 1 U px
Vector 90 Occ=0.000000D+00 E= 6.721714D+00
MO Center= 1.5D-02, 1.8D-11, 2.4D-13, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.708734 1 U py 10 6.234427 1 U py
19 -5.860567 1 U py 13 -3.145461 1 U py
22 2.508121 1 U py 25 -0.666611 1 U py
35 0.032832 1 U d -2 96 0.030937 2 H py
30 -0.029922 1 U d -2
Vector 91 Occ=0.000000D+00 E= 6.721715D+00
MO Center= 1.5D-02, 2.8D-13, 1.8D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 6.708734 1 U pz 11 6.234427 1 U pz
20 -5.860568 1 U pz 14 -3.145461 1 U pz
23 2.508122 1 U pz 26 -0.666611 1 U pz
38 -0.032833 1 U d 1 97 0.030937 2 H pz
33 0.029923 1 U d 1
Vector 92 Occ=0.000000D+00 E= 6.929664D+00
MO Center= 2.7D-02, -6.5D-12, -6.5D-12, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.892738 1 U px 9 6.342391 1 U px
18 -6.256451 1 U px 12 -3.237070 1 U px
21 2.987411 1 U px 24 -1.151524 1 U px
90 0.538645 2 H s 6 -0.259864 1 U s
54 -0.181982 1 U d 2 5 0.133210 1 U s
Vector 93 Occ=0.000000D+00 E= 2.781412D+01
MO Center= 1.4D-02, -1.5D-12, 1.7D-14, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.149906 1 U py 16 6.863362 1 U py
10 -6.163719 1 U py 19 -4.171291 1 U py
22 1.515046 1 U py 25 -0.392099 1 U py
Vector 94 Occ=0.000000D+00 E= 2.781412D+01
MO Center= 1.4D-02, 1.0D-14, -1.5D-12, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.149906 1 U pz 17 6.863362 1 U pz
11 -6.163719 1 U pz 20 -4.171292 1 U pz
23 1.515046 1 U pz 26 -0.392099 1 U pz
Vector 95 Occ=0.000000D+00 E= 2.807818D+01
MO Center= 1.6D-02, 3.8D-13, 3.7D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.127349 1 U px 15 7.092171 1 U px
9 -6.062215 1 U px 18 -4.476958 1 U px
21 1.810004 1 U px 24 -0.658861 1 U px
90 0.290098 2 H s 6 -0.130184 1 U s
54 -0.104947 1 U d 2 5 0.074847 1 U s
Vector 96 Occ=0.000000D+00 E= 8.714787D+01
MO Center= 1.5D-02, -2.3D-14, -2.2D-14, r^2= 7.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 4.064285 1 U s 1 -2.185779 1 U s
2 1.481016 1 U s 4 -1.091394 1 U s
5 0.728761 1 U s 6 -0.241609 1 U s
7 0.135224 1 U s 89 -0.059044 2 H s
95 0.055752 2 H px 24 0.044130 1 U px
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.239089D+01
MO Center= 1.5D-02, -2.2D-14, -2.2D-14, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.982726 1 U s 2 -0.063744 1 U s
1 -0.052237 1 U s
Vector 2 Occ=1.000000D+00 E=-7.825482D+00
MO Center= 1.4D-02, 2.3D-13, 5.9D-14, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.600021 1 U pz 17 -0.356039 1 U pz
20 -0.076862 1 U pz
Vector 3 Occ=1.000000D+00 E=-7.825480D+00
MO Center= 1.4D-02, 6.0D-14, 2.3D-13, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.600021 1 U py 16 -0.356039 1 U py
19 -0.076862 1 U py
Vector 4 Occ=1.000000D+00 E=-7.750283D+00
MO Center= 1.5D-02, -2.6D-14, -2.6D-14, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.596011 1 U px 15 -0.353674 1 U px
18 -0.077093 1 U px
Vector 5 Occ=1.000000D+00 E=-4.143361D+00
MO Center= 1.4D-02, 3.7D-13, 3.7D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.879673 1 U d 0 39 0.507863 1 U d 2
32 -0.028541 1 U d 0 42 -0.028599 1 U d 0
Vector 6 Occ=1.000000D+00 E=-4.130575D+00
MO Center= 1.4D-02, -3.6D-14, -3.6D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.011702 1 U d -1 41 -0.034025 1 U d -1
31 -0.029283 1 U d -1
Vector 7 Occ=1.000000D+00 E=-4.074573D+00
MO Center= 1.5D-02, 1.1D-13, 1.6D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.000023 1 U d -2 38 0.040963 1 U d 1
40 -0.036542 1 U d -2
Vector 8 Occ=1.000000D+00 E=-4.074573D+00
MO Center= 1.5D-02, 1.9D-13, 1.4D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.000023 1 U d 1 35 -0.040963 1 U d -2
43 -0.036542 1 U d 1
Vector 9 Occ=1.000000D+00 E=-4.067116D+00
MO Center= 1.4D-02, 3.8D-14, 3.8D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.864284 1 U d 2 37 -0.498978 1 U d 0
4 0.031560 1 U s 44 -0.031091 1 U d 2
Vector 10 Occ=1.000000D+00 E=-2.201058D+00
MO Center= 1.1D-02, 3.1D-12, 3.1D-12, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.040198 1 U s 1 -0.556030 1 U s
2 0.524300 1 U s 5 0.466440 1 U s
3 -0.061384 1 U s 34 -0.051810 1 U d 2
39 0.033856 1 U d 2 32 0.029914 1 U d 0
Vector 11 Occ=1.000000D+00 E=-1.207779D+00
MO Center= 7.4D-03, 4.7D-12, -1.4D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.666153 1 U py 10 0.485474 1 U py
19 0.464628 1 U py 16 -0.257255 1 U py
25 0.149661 1 U py
Vector 12 Occ=1.000000D+00 E=-1.207778D+00
MO Center= 7.4D-03, -1.4D-12, 4.7D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.666152 1 U pz 11 0.485475 1 U pz
20 0.464631 1 U pz 17 -0.257256 1 U pz
26 0.149660 1 U pz
Vector 13 Occ=1.000000D+00 E=-1.162125D+00
MO Center= 3.6D-02, 4.0D-12, 4.0D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.666583 1 U px 9 0.472449 1 U px
18 0.421603 1 U px 15 -0.239885 1 U px
24 0.157457 1 U px 89 0.036369 2 H s
88 0.026507 2 H s
Vector 14 Occ=1.000000D+00 E=-5.046840D-01
MO Center= 1.4D+00, -3.5D-12, -3.5D-12, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.496594 1 U s 4 -0.308478 1 U s
89 0.304907 2 H s 5 -0.262752 1 U s
90 0.247677 2 H s 88 0.181857 2 H s
21 -0.178029 1 U px 49 0.166246 1 U d 2
1 0.145771 1 U s 2 -0.131414 1 U s
Vector 15 Occ=0.000000D+00 E=-3.205687D-01
MO Center= 3.5D-02, 1.4D-11, 1.4D-11, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.632306 1 U s 7 0.526255 1 U s
5 -0.477078 1 U s 54 -0.315257 1 U d 2
4 -0.220759 1 U s 52 0.182031 1 U d 0
21 0.176911 1 U px 49 -0.158761 1 U d 2
1 0.141433 1 U s 91 -0.139736 2 H s
Vector 16 Occ=0.000000D+00 E=-2.667596D-01
MO Center= -3.8D-02, 7.8D-12, 8.0D-12, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.583520 1 U d 0 54 0.336887 1 U d 2
47 0.265651 1 U d 0 32 0.174923 1 U d 0
42 0.172433 1 U d 0 49 0.153380 1 U d 2
34 0.100992 1 U d 2 44 0.099556 1 U d 2
78 0.028333 1 U f 1
Vector 17 Occ=0.000000D+00 E=-2.646968D-01
MO Center= -3.5D-02, 3.9D-11, 4.0D-11, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.685773 1 U d -1 46 0.297762 1 U d -1
31 0.199475 1 U d -1 41 0.193386 1 U d -1
75 -0.034557 1 U f -2
Vector 18 Occ=0.000000D+00 E=-2.211985D-01
MO Center= -1.4D-01, -4.2D-11, -2.7D-12, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.593053 1 U d -2 45 0.385830 1 U d -2
30 0.216229 1 U d -2 40 0.198976 1 U d -2
22 0.108349 1 U py 25 -0.108343 1 U py
10 0.030405 1 U py 60 -0.030552 1 U f -3
74 -0.028467 1 U f -3
Vector 19 Occ=0.000000D+00 E=-2.211975D-01
MO Center= -1.4D-01, -2.7D-12, -4.1D-11, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.593060 1 U d 1 48 0.385823 1 U d 1
33 0.216227 1 U d 1 43 0.198976 1 U d 1
23 -0.108351 1 U pz 26 0.108346 1 U pz
11 -0.030406 1 U pz
Vector 20 Occ=0.000000D+00 E=-2.018857D-01
MO Center= -1.3D+00, 5.1D-11, 5.0D-11, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.909206 1 U s 54 0.665685 1 U d 2
90 -0.663305 2 H s 91 -0.580893 2 H s
52 -0.384332 1 U d 0 21 0.343269 1 U px
6 0.236554 1 U s 9 0.156745 1 U px
5 -0.147419 1 U s 49 0.129130 1 U d 2
Vector 21 Occ=0.000000D+00 E=-1.846995D-01
MO Center= 1.5D-02, -1.6D-11, -1.5D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.538078 1 U f 0 65 0.402458 1 U f 2
77 0.249963 1 U f 0 70 0.239765 1 U f 0
79 0.191701 1 U f 2 72 0.177816 1 U f 2
Vector 22 Occ=0.000000D+00 E=-1.846994D-01
MO Center= 1.5D-02, -1.5D-11, -1.6D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.647677 1 U f -1 76 0.304625 1 U f -1
69 0.287402 1 U f -1 60 0.178926 1 U f -3
67 0.080659 1 U f -3 74 0.080215 1 U f -3
Vector 23 Occ=0.000000D+00 E=-1.458687D-01
MO Center= 4.3D-02, -1.3D-11, -1.3D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.527094 1 U f 1 66 0.408291 1 U f 3
71 0.246313 1 U f 1 78 0.238886 1 U f 1
73 0.190796 1 U f 3 80 0.185044 1 U f 3
52 -0.037210 1 U d 0
Vector 24 Occ=0.000000D+00 E=-1.355963D-01
MO Center= 4.0D-02, 3.3D-12, 3.4D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.662060 1 U f -2 68 0.311519 1 U f -2
75 0.309592 1 U f -2 51 0.039400 1 U d -1
Vector 25 Occ=0.000000D+00 E=-1.307718D-01
MO Center= 4.0D-01, 7.7D-11, 7.8D-11, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 0.865122 2 H s 7 -0.586369 1 U s
66 0.443459 1 U f 3 64 -0.343510 1 U f 1
80 0.255419 1 U f 3 90 -0.214570 2 H s
21 -0.210735 1 U px 73 0.203180 1 U f 3
78 -0.197850 1 U f 1 71 -0.157385 1 U f 1
Vector 26 Occ=0.000000D+00 E=-1.232413D-01
MO Center= 3.5D-02, -6.6D-11, 1.8D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.613995 1 U f -3 74 0.339549 1 U f -3
22 0.303429 1 U py 67 0.278837 1 U f -3
25 -0.265170 1 U py 62 -0.167131 1 U f -1
76 -0.095510 1 U f -1 19 -0.088392 1 U py
69 -0.074963 1 U f -1 28 -0.071367 1 U py
Vector 27 Occ=0.000000D+00 E=-1.232411D-01
MO Center= 3.5D-02, 1.2D-12, -6.7D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.508123 1 U f 2 63 -0.383050 1 U f 0
23 0.303485 1 U pz 79 0.283442 1 U f 2
26 -0.265226 1 U pz 72 0.230014 1 U f 2
77 -0.209951 1 U f 0 70 -0.174527 1 U f 0
20 -0.088408 1 U pz 29 -0.071381 1 U pz
Vector 28 Occ=0.000000D+00 E=-1.039946D-01
MO Center= 6.6D-02, 8.0D-12, -1.3D-10, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -1.367182 1 U pz 23 1.314912 1 U pz
29 -0.509255 1 U pz 11 0.328357 1 U pz
20 -0.302721 1 U pz 17 0.160906 1 U pz
65 -0.111770 1 U f 2 72 -0.084423 1 U f 2
63 0.075837 1 U f 0 14 -0.067634 1 U pz
Vector 29 Occ=0.000000D+00 E=-1.039933D-01
MO Center= 6.6D-02, -1.3D-10, 8.0D-12, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -1.367175 1 U py 22 1.314905 1 U py
28 -0.509270 1 U py 10 0.328357 1 U py
19 -0.302713 1 U py 16 0.160901 1 U py
60 -0.128375 1 U f -3 67 -0.099060 1 U f -3
74 0.068248 1 U f -3 13 -0.067633 1 U py
Vector 30 Occ=0.000000D+00 E=-8.713923D-02
MO Center= 2.8D-01, 1.9D-10, 1.9D-10, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.875822 1 U s 7 -1.260027 1 U s
5 -0.557133 1 U s 8 -0.559229 1 U s
4 -0.222530 1 U s 91 -0.159735 2 H s
90 0.152641 2 H s 1 0.141003 1 U s
49 -0.129363 1 U d 2 24 -0.117330 1 U px
Vector 31 Occ=0.000000D+00 E=-5.708686D-02
MO Center= 6.7D-01, -4.5D-11, -4.5D-11, r^2= 5.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.853277 1 U px 90 -0.848369 2 H s
6 0.649703 1 U s 91 0.609140 2 H s
7 -0.398217 1 U s 54 0.374851 1 U d 2
52 -0.216429 1 U d 0 5 -0.193918 1 U s
21 0.166272 1 U px 66 -0.124944 1 U f 3
Vector 32 Occ=0.000000D+00 E=-4.837019D-02
MO Center= -3.1D+00, 6.6D-11, 6.6D-11, r^2= 6.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.466684 1 U s 6 -1.236685 1 U s
91 -0.884796 2 H s 59 -0.649115 1 U d 2
90 0.615019 2 H s 54 -0.384355 1 U d 2
57 0.374818 1 U d 0 27 0.366713 1 U px
8 -0.343897 1 U s 5 0.315399 1 U s
Vector 33 Occ=0.000000D+00 E=-4.597252D-02
MO Center= -3.5D-01, 1.8D-09, 1.8D-09, r^2= 7.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.759120 1 U d 0 59 0.438344 1 U d 2
47 -0.421735 1 U d 0 52 0.375578 1 U d 0
49 -0.243499 1 U d 2 54 0.216861 1 U d 2
32 -0.190284 1 U d 0 34 -0.109864 1 U d 2
37 0.101498 1 U d 0 39 0.058601 1 U d 2
Vector 34 Occ=0.000000D+00 E=-4.539182D-02
MO Center= -3.8D-01, -6.4D-10, -6.4D-10, r^2= 8.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.895292 1 U d -1 46 -0.450600 1 U d -1
51 0.388720 1 U d -1 31 -0.204019 1 U d -1
36 0.109240 1 U d -1 82 -0.058295 1 U f -2
41 -0.035560 1 U d -1
Vector 35 Occ=0.000000D+00 E=-4.371779D-02
MO Center= -3.7D+00, 3.2D-10, -9.6D-10, r^2= 6.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.766692 1 U d 1 26 -0.650665 1 U pz
23 0.593120 1 U pz 29 0.532129 1 U pz
11 0.145504 1 U pz 20 -0.127718 1 U pz
48 -0.121229 1 U d 1 53 0.080309 1 U d 1
17 0.067291 1 U pz 86 0.067060 1 U f 2
Vector 36 Occ=0.000000D+00 E=-4.371765D-02
MO Center= -3.7D+00, -9.6D-10, 3.2D-10, r^2= 6.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.766775 1 U d -2 25 0.650572 1 U py
22 -0.593035 1 U py 28 -0.532032 1 U py
10 -0.145484 1 U py 19 0.127696 1 U py
45 -0.121241 1 U d -2 81 -0.082038 1 U f -3
50 0.080316 1 U d -2 16 -0.067280 1 U py
Vector 37 Occ=0.000000D+00 E=-4.180299D-02
MO Center= 3.0D+00, 4.3D-10, -1.2D-09, r^2= 6.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -0.784033 1 U pz 23 0.715254 1 U pz
29 0.678677 1 U pz 58 -0.613171 1 U d 1
11 0.174127 1 U pz 20 -0.158487 1 U pz
48 0.100579 1 U d 1 17 0.083271 1 U pz
53 -0.061874 1 U d 1 79 0.048592 1 U f 2
Vector 38 Occ=0.000000D+00 E=-4.180277D-02
MO Center= 3.0D+00, -1.2D-09, 4.4D-10, r^2= 6.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -0.784137 1 U py 22 0.715347 1 U py
28 0.678743 1 U py 55 0.613067 1 U d -2
10 0.174151 1 U py 19 -0.158504 1 U py
45 -0.100563 1 U d -2 16 0.083280 1 U py
50 0.061865 1 U d -2 74 0.060448 1 U f -3
Vector 39 Occ=0.000000D+00 E=-3.580209D-02
MO Center= -5.1D-01, 2.2D-10, 2.2D-10, r^2= 6.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 -2.491127 1 U s 6 2.275173 1 U s
8 1.106017 1 U s 5 -0.573939 1 U s
59 -0.381367 1 U d 2 57 0.220216 1 U d 0
54 0.206797 1 U d 2 91 0.185542 2 H s
49 -0.160632 1 U d 2 4 -0.154770 1 U s
Vector 40 Occ=0.000000D+00 E=-2.879476D-02
MO Center= 5.1D-02, -8.8D-11, -2.0D-10, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.888270 1 U f -1 81 0.458677 1 U f -3
Vector 41 Occ=0.000000D+00 E=-2.879475D-02
MO Center= 5.0D-02, -2.0D-10, -8.9D-11, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.905712 1 U f 0 86 0.423204 1 U f 2
Vector 42 Occ=0.000000D+00 E=-2.878254D-02
MO Center= 7.3D-01, 1.0D-10, 9.8D-11, r^2= 1.2D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.785855 1 U f 3 85 -0.606474 1 U f 1
7 -0.167562 1 U s 6 0.165573 1 U s
8 0.107617 1 U s 91 -0.073902 2 H s
59 -0.061118 1 U d 2 90 0.048490 2 H s
5 -0.039880 1 U s 57 0.035217 1 U d 0
Vector 43 Occ=0.000000D+00 E=-2.877873D-02
MO Center= 7.1D-01, -5.3D-10, -4.1D-11, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.884448 1 U f -3 83 -0.458558 1 U f -1
55 0.077385 1 U d -2 25 0.040190 1 U py
22 -0.036794 1 U py 28 -0.029314 1 U py
Vector 44 Occ=0.000000D+00 E=-2.877871D-02
MO Center= 7.1D-01, -3.9D-11, -5.3D-10, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.903270 1 U f 2 84 -0.420261 1 U f 0
58 -0.077421 1 U d 1 26 0.040208 1 U pz
23 -0.036810 1 U pz 29 -0.029327 1 U pz
Vector 45 Occ=0.000000D+00 E=-2.876811D-02
MO Center= 2.8D-01, 4.0D-10, 4.1D-10, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.790001 1 U f 1 87 0.609698 1 U f 3
47 0.048897 1 U d 0 52 -0.048074 1 U d 0
57 -0.030094 1 U d 0 49 0.028234 1 U d 2
54 -0.027726 1 U d 2
Vector 46 Occ=0.000000D+00 E=-2.876719D-02
MO Center= 3.4D-01, 1.9D-10, 1.9D-10, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.998001 1 U f -2 46 -0.047174 1 U d -1
51 0.044866 1 U d -1 56 0.042928 1 U d -1
Vector 47 Occ=0.000000D+00 E=-2.000412D-02
MO Center= 4.0D+00, -3.2D-11, -3.2D-11, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.200798 2 H s 90 -1.614527 2 H s
54 0.705972 1 U d 2 7 -0.697050 1 U s
27 -0.538600 1 U px 8 -0.487826 1 U s
59 -0.437960 1 U d 2 52 -0.407866 1 U d 0
6 0.363459 1 U s 57 0.252993 1 U d 0
Vector 48 Occ=0.000000D+00 E=-1.848917D-02
MO Center= 1.1D-01, 1.4D-10, 1.4D-10, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -0.895755 1 U d 0 47 0.856964 1 U d 0
54 -0.517393 1 U d 2 49 0.494829 1 U d 2
57 0.423608 1 U d 0 32 0.375296 1 U d 0
59 0.244704 1 U d 2 34 0.216703 1 U d 2
37 -0.203385 1 U d 0 39 -0.117436 1 U d 2
Vector 49 Occ=0.000000D+00 E=-1.624983D-02
MO Center= 7.7D-02, -8.8D-11, -8.8D-11, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -1.046011 1 U d -1 46 1.016735 1 U d -1
56 0.453374 1 U d -1 31 0.445685 1 U d -1
36 -0.242649 1 U d -1 41 0.073059 1 U d -1
Vector 50 Occ=0.000000D+00 E= 3.608342D-02
MO Center= -1.2D-02, 7.6D-13, -6.2D-10, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.168950 1 U d 1 48 -1.055951 1 U d 1
33 -0.447730 1 U d 1 38 0.240052 1 U d 1
58 -0.196802 1 U d 1 43 -0.076329 1 U d 1
26 -0.056144 1 U pz 97 0.041782 2 H pz
23 0.039183 1 U pz
Vector 51 Occ=0.000000D+00 E= 3.608407D-02
MO Center= -1.2D-02, -6.2D-10, 2.7D-13, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.168953 1 U d -2 45 -1.055947 1 U d -2
30 -0.447727 1 U d -2 35 0.240050 1 U d -2
55 -0.196801 1 U d -2 40 -0.076329 1 U d -2
25 0.056145 1 U py 96 -0.041781 2 H py
22 -0.039184 1 U py
Vector 52 Occ=0.000000D+00 E= 4.105450D-02
MO Center= -2.6D-01, 6.3D-10, 6.3D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.704041 1 U s 91 -1.538129 2 H s
6 -1.171322 1 U s 49 -0.864058 1 U d 2
90 0.835086 2 H s 54 0.701085 1 U d 2
47 0.498855 1 U d 0 52 -0.404758 1 U d 0
34 -0.355677 1 U d 2 5 0.344967 1 U s
Vector 53 Occ=0.000000D+00 E= 1.608473D-01
MO Center= 3.9D-01, -2.8D-12, -2.8D-12, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.854407 1 U px 21 -1.406201 1 U px
90 -0.875030 2 H s 54 0.470998 1 U d 2
6 0.456760 1 U s 7 0.443340 1 U s
80 0.387139 1 U f 3 9 -0.310544 1 U px
18 0.303963 1 U px 78 -0.299880 1 U f 1
Vector 54 Occ=0.000000D+00 E= 2.106333D-01
MO Center= 1.5D-02, 1.6D-13, 3.7D-14, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.041806 1 U f -1 62 -0.358380 1 U f -1
69 -0.356158 1 U f -1 74 0.266025 1 U f -3
67 -0.089688 1 U f -3 60 -0.088921 1 U f -3
Vector 55 Occ=0.000000D+00 E= 2.106333D-01
MO Center= 1.5D-02, 7.9D-14, 1.2D-13, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.848308 1 U f 0 79 0.660684 1 U f 2
63 -0.289769 1 U f 0 70 -0.289015 1 U f 0
65 -0.228860 1 U f 2 72 -0.226633 1 U f 2
Vector 56 Occ=0.000000D+00 E= 2.767124D-01
MO Center= 1.8D-01, -5.8D-13, -6.2D-11, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.777368 1 U f 2 77 -0.608171 1 U f 0
65 -0.310005 1 U f 2 72 -0.273854 1 U f 2
63 0.240128 1 U f 0 70 0.213461 1 U f 0
26 0.138481 1 U pz 97 0.118831 2 H pz
23 -0.109345 1 U pz 48 0.053066 1 U d 1
Vector 57 Occ=0.000000D+00 E= 2.767135D-01
MO Center= 1.8D-01, -6.2D-11, -6.3D-13, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.956850 1 U f -3 60 -0.379680 1 U f -3
67 -0.336459 1 U f -3 76 -0.242097 1 U f -1
25 0.138471 1 U py 96 0.118832 2 H py
22 -0.109338 1 U py 62 0.098019 1 U f -1
69 0.085770 1 U f -1 45 -0.053065 1 U d -2
Vector 58 Occ=0.000000D+00 E= 2.784220D-01
MO Center= 3.9D-02, 3.4D-12, 3.4D-12, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.843017 1 U f 1 80 0.652984 1 U f 3
64 -0.300799 1 U f 1 71 -0.270159 1 U f 1
66 -0.232997 1 U f 3 73 -0.209261 1 U f 3
52 -0.028849 1 U d 0
Vector 59 Occ=0.000000D+00 E= 2.810654D-01
MO Center= 3.9D-02, 5.2D-14, 6.1D-14, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.066703 1 U f -2 61 -0.381656 1 U f -2
68 -0.350422 1 U f -2 51 0.033862 1 U d -1
Vector 60 Occ=0.000000D+00 E= 3.051901D-01
MO Center= 2.1D+00, 5.3D-11, 5.3D-11, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 4.097118 2 H s 91 -2.074565 2 H s
24 -1.725397 1 U px 6 -1.270055 1 U s
89 -1.075866 2 H s 21 0.808330 1 U px
7 0.707069 1 U s 54 -0.644623 1 U d 2
52 0.372173 1 U d 0 80 0.359802 1 U f 3
Vector 61 Occ=0.000000D+00 E= 4.574913D-01
MO Center= 5.4D-02, -4.9D-13, -4.7D-13, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.131250 1 U px 89 -1.946274 2 H s
6 1.478565 1 U s 21 -1.298446 1 U px
80 -1.147876 1 U f 3 78 0.889134 1 U f 1
5 -0.692077 1 U s 54 0.525993 1 U d 2
49 0.500518 1 U d 2 95 0.344284 2 H px
Vector 62 Occ=0.000000D+00 E= 6.843327D-01
MO Center= 1.5D+00, 3.8D-14, 8.4D-12, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.297100 2 H pz 79 -0.585747 1 U f 2
26 -0.478902 1 U pz 77 0.454483 1 U f 0
53 0.365691 1 U d 1 23 0.285497 1 U pz
43 0.274596 1 U d 1 38 0.114991 1 U d 1
72 0.108336 1 U f 2 70 -0.084538 1 U f 0
Vector 63 Occ=0.000000D+00 E= 6.843328D-01
MO Center= 1.5D+00, 8.4D-12, 6.1D-14, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.297100 2 H py 74 -0.717998 1 U f -3
25 -0.478901 1 U py 50 -0.365692 1 U d -2
22 0.285497 1 U py 40 -0.274594 1 U d -2
76 0.184759 1 U f -1 67 0.133175 1 U f -3
35 -0.114990 1 U d -2 93 -0.077859 2 H py
Vector 64 Occ=0.000000D+00 E= 8.116131D-01
MO Center= 4.9D-01, 1.5D-11, 1.5D-11, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.349866 1 U s 6 -4.212057 1 U s
4 -3.863168 1 U s 90 2.204313 2 H s
24 -2.068196 1 U px 7 2.008228 1 U s
95 -1.269388 2 H px 49 -0.959819 1 U d 2
91 -0.958625 2 H s 2 -0.800898 1 U s
Vector 65 Occ=0.000000D+00 E= 8.931197D-01
MO Center= 1.6D-02, -7.3D-13, -7.5D-13, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.696511 1 U d 0 47 -1.589742 1 U d 0
37 1.044606 1 U d 0 44 0.979440 1 U d 2
49 -0.917785 1 U d 2 39 0.603074 1 U d 2
52 0.566419 1 U d 0 32 -0.463155 1 U d 0
54 0.327016 1 U d 2 34 -0.267386 1 U d 2
Vector 66 Occ=0.000000D+00 E= 8.957325D-01
MO Center= 1.6D-02, -5.4D-12, -5.5D-12, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.962081 1 U d -1 46 -1.832954 1 U d -1
36 1.217321 1 U d -1 51 0.652719 1 U d -1
31 -0.543900 1 U d -1 56 -0.034723 1 U d -1
Vector 67 Occ=0.000000D+00 E= 9.673905D-01
MO Center= 1.7D-01, -2.7D-13, -1.5D-11, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.952975 1 U d 1 48 -1.889648 1 U d 1
38 1.200205 1 U d 1 53 0.578230 1 U d 1
33 -0.539941 1 U d 1 97 -0.359314 2 H pz
79 0.148798 1 U f 2 77 -0.115187 1 U f 0
26 0.112279 1 U pz 20 -0.058714 1 U pz
Vector 68 Occ=0.000000D+00 E= 9.673906D-01
MO Center= 1.7D-01, -1.5D-11, -5.5D-13, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.952975 1 U d -2 45 -1.889648 1 U d -2
35 1.200204 1 U d -2 50 0.578231 1 U d -2
30 -0.539940 1 U d -2 96 0.359313 2 H py
74 -0.182182 1 U f -3 25 -0.112278 1 U py
19 0.058714 1 U py 76 0.047097 1 U f -1
Vector 69 Occ=0.000000D+00 E= 9.973723D-01
MO Center= 9.5D-02, 6.8D-12, 6.8D-12, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -1.942088 1 U d 2 44 1.805254 1 U d 2
39 1.155490 1 U d 2 47 1.121233 1 U d 0
42 -1.042231 1 U d 0 89 0.994762 2 H s
37 -0.667105 1 U d 0 6 -0.640848 1 U s
24 -0.622321 1 U px 34 -0.567256 1 U d 2
Vector 70 Occ=0.000000D+00 E= 1.112918D+00
MO Center= 1.2D+00, -1.2D-11, -1.2D-11, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.134928 1 U s 24 -2.728211 1 U px
5 -2.687720 1 U s 90 2.408313 2 H s
95 -1.822059 2 H px 49 -1.401339 1 U d 2
21 1.177590 1 U px 6 -0.904116 1 U s
89 0.824495 2 H s 47 0.809054 1 U d 0
Vector 71 Occ=0.000000D+00 E= 1.500962D+00
MO Center= 1.8D-02, -1.0D-13, -5.7D-13, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.411189 1 U pz 23 -3.661803 1 U pz
17 -1.826183 1 U pz 26 1.282639 1 U pz
11 0.295984 1 U pz 72 0.132013 1 U f 2
70 -0.123071 1 U f 0 65 -0.091505 1 U f 2
63 0.082612 1 U f 0 97 -0.055298 2 H pz
Vector 72 Occ=0.000000D+00 E= 1.500963D+00
MO Center= 1.8D-02, -5.2D-13, -1.1D-13, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 4.411192 1 U py 22 -3.661807 1 U py
16 -1.826185 1 U py 25 1.282643 1 U py
10 0.295983 1 U py 67 0.178134 1 U f -3
60 -0.121343 1 U f -3 96 -0.055298 2 H py
28 -0.042280 1 U py 74 -0.036677 1 U f -3
Vector 73 Occ=0.000000D+00 E= 1.667335D+00
MO Center= 1.5D-02, -1.1D-12, -1.2D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.089545 1 U f 0 72 0.830538 1 U f 2
63 -0.716025 1 U f 0 65 -0.545724 1 U f 2
77 -0.477730 1 U f 0 79 -0.363053 1 U f 2
20 0.058556 1 U pz 23 -0.047768 1 U pz
17 -0.026023 1 U pz
Vector 74 Occ=0.000000D+00 E= 1.667336D+00
MO Center= 1.5D-02, -1.2D-12, -1.1D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.323810 1 U f -1 62 -0.869910 1 U f -1
76 -0.579569 1 U f -1 67 0.352746 1 U f -3
60 -0.231870 1 U f -3 74 -0.155348 1 U f -3
19 -0.058535 1 U py 22 0.047749 1 U py
16 0.026014 1 U py
Vector 75 Occ=0.000000D+00 E= 1.676475D+00
MO Center= 7.3D-02, -6.9D-12, -6.9D-12, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 3.993318 1 U px 21 -3.651477 1 U px
24 1.927834 1 U px 15 -1.615739 1 U px
90 -0.725695 2 H s 73 -0.545554 1 U f 3
6 0.486914 1 U s 71 0.422580 1 U f 1
66 0.364351 1 U f 3 64 -0.282222 1 U f 1
Vector 76 Occ=0.000000D+00 E= 1.713319D+00
MO Center= 1.8D-02, 3.4D-13, 3.3D-13, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.086062 1 U f 1 73 0.841255 1 U f 3
64 -0.710864 1 U f 1 66 -0.550629 1 U f 3
78 -0.490833 1 U f 1 80 -0.380198 1 U f 3
Vector 77 Occ=0.000000D+00 E= 1.720949D+00
MO Center= 1.8D-02, -7.1D-13, -7.3D-13, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.371588 1 U f -2 61 -0.902202 1 U f -2
75 -0.616601 1 U f -2
Vector 78 Occ=0.000000D+00 E= 1.741459D+00
MO Center= 3.7D-03, 2.3D-11, 2.4D-13, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.325151 1 U f -3 60 -0.865451 1 U f -3
74 -0.649150 1 U f -3 19 -0.631620 1 U py
22 0.563615 1 U py 69 -0.355444 1 U f -1
16 0.264702 1 U py 25 -0.239978 1 U py
62 0.231884 1 U f -1 76 0.173617 1 U f -1
Vector 79 Occ=0.000000D+00 E= 1.741459D+00
MO Center= 3.7D-03, 5.8D-13, 2.3D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.092499 1 U f 2 70 -0.829945 1 U f 0
65 -0.713305 1 U f 2 20 -0.631628 1 U pz
23 0.563622 1 U pz 63 0.542190 1 U f 0
79 -0.534782 1 U f 2 77 0.406872 1 U f 0
17 0.264706 1 U pz 26 -0.239981 1 U pz
Vector 80 Occ=0.000000D+00 E= 1.849704D+00
MO Center= 3.4D-01, -2.2D-11, -2.2D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 2.308605 1 U px 21 -2.084285 1 U px
73 0.942561 1 U f 3 15 -0.917621 1 U px
71 -0.730101 1 U f 1 24 0.684036 1 U px
66 -0.579630 1 U f 3 95 -0.559262 2 H px
89 -0.529914 2 H s 5 -0.525302 1 U s
Vector 81 Occ=0.000000D+00 E= 2.440280D+00
MO Center= 1.7D+00, -2.6D-12, -2.6D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.032999 2 H s 88 -1.644606 2 H s
90 -1.159967 2 H s 18 1.017281 1 U px
95 -0.827014 2 H px 49 -0.821851 1 U d 2
4 0.793147 1 U s 21 -0.694084 1 U px
24 -0.622306 1 U px 5 -0.554114 1 U s
Vector 82 Occ=0.000000D+00 E= 3.599404D+00
MO Center= 2.0D+00, -3.9D-13, 2.3D-13, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.258452 2 H py 96 -0.850589 2 H py
74 0.193875 1 U f -3 25 0.187215 1 U py
22 -0.141368 1 U py 50 0.123750 1 U d -2
45 0.088377 1 U d -2 19 0.060790 1 U py
67 -0.049878 1 U f -3 76 -0.050097 1 U f -1
Vector 83 Occ=0.000000D+00 E= 3.599404D+00
MO Center= 2.0D+00, 2.3D-13, -3.9D-13, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.258452 2 H pz 97 -0.850589 2 H pz
26 0.187215 1 U pz 79 0.158329 1 U f 2
23 -0.141368 1 U pz 53 -0.123750 1 U d 1
77 -0.122594 1 U f 0 48 -0.088377 1 U d 1
20 0.060790 1 U pz 11 0.045546 1 U pz
Vector 84 Occ=0.000000D+00 E= 3.822641D+00
MO Center= 1.9D+00, 4.2D-11, 4.2D-11, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.519108 1 U d 2 95 1.496241 2 H px
24 1.408170 1 U px 34 -1.404471 1 U d 2
92 -1.326663 2 H px 90 -1.286517 2 H s
6 1.229040 1 U s 37 -0.877059 1 U d 0
32 0.810873 1 U d 0 89 -0.574596 2 H s
Vector 85 Occ=0.000000D+00 E= 4.588882D+00
MO Center= 1.5D-02, -9.7D-13, -9.7D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -10.200855 1 U d 0 32 9.442517 1 U d 0
39 -5.889359 1 U d 2 34 5.451540 1 U d 2
42 -2.137485 1 U d 0 44 -1.234055 1 U d 2
47 0.932112 1 U d 0 49 0.538145 1 U d 2
52 -0.263777 1 U d 0 54 -0.152290 1 U d 2
Vector 86 Occ=0.000000D+00 E= 4.599366D+00
MO Center= 1.5D-02, -9.4D-13, -9.5D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -11.778004 1 U d -1 31 10.902653 1 U d -1
41 -2.466210 1 U d -1 46 1.074391 1 U d -1
51 -0.304043 1 U d -1
Vector 87 Occ=0.000000D+00 E= 4.664605D+00
MO Center= 2.3D-02, -8.6D-11, 4.5D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -11.803427 1 U d -2 30 10.922627 1 U d -2
40 -2.485152 1 U d -2 45 1.102237 1 U d -2
50 -0.296479 1 U d -2 38 -0.067786 1 U d 1
33 0.062728 1 U d 1 96 -0.057453 2 H py
74 0.034832 1 U f -3 22 -0.025076 1 U py
Vector 88 Occ=0.000000D+00 E= 4.664605D+00
MO Center= 2.3D-02, -5.5D-13, -8.7D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -11.803427 1 U d 1 33 10.922626 1 U d 1
43 -2.485152 1 U d 1 48 1.102236 1 U d 1
53 -0.296479 1 U d 1 35 0.067786 1 U d -2
30 -0.062728 1 U d -2 97 0.057453 2 H pz
79 -0.028456 1 U f 2 23 0.025076 1 U pz
Vector 89 Occ=0.000000D+00 E= 4.719740D+00
MO Center= 6.9D-02, 3.6D-11, 3.6D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -10.190115 1 U d 2 34 9.422647 1 U d 2
37 5.883157 1 U d 0 32 -5.440067 1 U d 0
44 -2.187809 1 U d 2 42 1.263109 1 U d 0
49 1.113416 1 U d 2 47 -0.642820 1 U d 0
6 0.372136 1 U s 24 0.341001 1 U px
Vector 90 Occ=0.000000D+00 E= 6.764546D+00
MO Center= 1.4D-02, -4.6D-14, 1.6D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 6.699193 1 U pz 11 6.238734 1 U pz
20 -5.847581 1 U pz 14 -3.154803 1 U pz
23 2.493995 1 U pz 26 -0.658709 1 U pz
97 0.031671 2 H pz 38 -0.026663 1 U d 1
Vector 91 Occ=0.000000D+00 E= 6.764547D+00
MO Center= 1.4D-02, 1.6D-11, 4.1D-15, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.699193 1 U py 10 6.238735 1 U py
19 -5.847581 1 U py 13 -3.154803 1 U py
22 2.493995 1 U py 25 -0.658710 1 U py
96 0.031671 2 H py 35 0.026663 1 U d -2
Vector 92 Occ=0.000000D+00 E= 6.998475D+00
MO Center= 2.7D-02, -5.9D-12, -5.9D-12, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.883606 1 U px 9 6.349488 1 U px
18 -6.247570 1 U px 12 -3.250617 1 U px
21 2.979219 1 U px 24 -1.147307 1 U px
90 0.535188 2 H s 6 -0.260554 1 U s
54 -0.179940 1 U d 2 5 0.133654 1 U s
Vector 93 Occ=0.000000D+00 E= 2.783744D+01
MO Center= 1.4D-02, -1.7D-15, -1.2D-12, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.147268 1 U pz 17 6.867461 1 U pz
11 -6.157872 1 U pz 20 -4.172277 1 U pz
23 1.513872 1 U pz 26 -0.391187 1 U pz
Vector 94 Occ=0.000000D+00 E= 2.783744D+01
MO Center= 1.4D-02, -1.2D-12, -5.0D-15, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.147268 1 U py 16 6.867461 1 U py
10 -6.157872 1 U py 19 -4.172277 1 U py
22 1.513873 1 U py 25 -0.391187 1 U py
Vector 95 Occ=0.000000D+00 E= 2.812846D+01
MO Center= 1.6D-02, 2.8D-13, 2.8D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.123432 1 U px 15 7.098492 1 U px
9 -6.053657 1 U px 18 -4.479403 1 U px
21 1.809687 1 U px 24 -0.658604 1 U px
90 0.289888 2 H s 6 -0.130523 1 U s
54 -0.104714 1 U d 2 5 0.075105 1 U s
Vector 96 Occ=0.000000D+00 E= 8.713926D+01
MO Center= 1.5D-02, -2.2D-14, -2.2D-14, r^2= 7.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 4.064346 1 U s 1 -2.185736 1 U s
2 1.480969 1 U s 4 -1.091490 1 U s
5 0.728715 1 U s 6 -0.241526 1 U s
7 0.135197 1 U s 89 -0.058993 2 H s
95 0.055737 2 H px 24 0.044096 1 U px
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 6 8 7 5 9 10
overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.999 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 12 11 13 14 24 27 26 15 16 17
overlap 1.000 1.000 1.000 0.977 0.983 0.944 0.944 0.939 0.970 0.962
alpha 21 22 23 24 25 26 27 28 29 30
beta 18 19 21 22 20 23 25 30 28 29
overlap 0.960 0.960 0.966 0.966 0.742 0.998 0.726 0.935 0.916 0.916
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 36 35 37 38 41 40
overlap 0.933 0.833 0.948 0.934 0.833 0.833 0.787 0.787 0.977 0.977
alpha 41 42 43 44 45 46 47 48 49 50
beta 46 45 42 43 44 47 39 52 49 48
overlap 0.999 0.998 0.998 0.967 0.968 0.769 0.603 0.855 0.915 0.907
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 50 53 56 57 59 54 55 58 60
overlap 0.984 0.984 0.961 0.976 0.976 0.985 0.993 0.993 0.997 0.994
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 63 62 64 66 65 68 67 69 70
overlap 0.995 0.998 0.998 0.999 0.997 0.998 0.998 0.998 0.987 0.988
alpha 71 72 73 74 75 76 77 78 79 80
beta 72 71 75 77 74 73 79 78 76 80
overlap 0.998 0.998 0.999 0.999 0.960 0.960 0.958 0.958 1.000 0.998
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 86 85 88 87 89 91
overlap 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 91 92 93 94 95 96
beta 90 92 94 93 95 96
overlap 1.000 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 6.0062 (Exact = 6.0000)
center of mass
--------------
x = 0.04312299 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 13.736344627052 0.000000000000
0.000000000000 0.000000000000 13.736344627052
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -18.000000 -14.000000 33.000000
1 1 0 0 -1.021123 -2.680380 -2.948748 4.608006
1 0 1 0 0.000000 0.000000 -0.000000 0.000000
1 0 0 1 0.000000 0.000000 -0.000000 0.000000
2 2 0 0 -27.953080 -23.550255 -18.318897 13.916072
2 1 1 0 -0.000000 -0.000000 0.000000 0.000000
2 1 0 1 -0.000000 -0.000000 0.000000 0.000000
2 0 2 0 -24.244891 -15.859038 -8.385853 0.000000
2 0 1 1 0.000000 0.000000 0.000000 0.000000
2 0 0 2 -24.245332 -15.859486 -8.385846 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 32
Alpha electrons : 18
Beta electrons : 14
Charge : 1
Spin multiplicity: 5
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 97
number of shells: 31
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
U 1.75 123 25.0 590
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 168
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=m06-2x formula=H1U1 charge=1 mult=5
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 U 0.027526 0.000000 0.000000 -0.000131 -0.000000 -0.000000
2 H 3.727174 0.000000 0.000000 0.000131 0.000000 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 4.85 |
----------------------------------------
| WALL | 0.04 | 4.86 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -476.98470384 -7.8D-06 0.00013 0.00013 0.00352 0.00609 323.8
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.95777 0.00013
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=H1U1 charge=1 mult=5
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
H 6-311++G(2d,2p) 6 10 4s2p
U stuttgart rsc 1997 25 87 8s7p6d4f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 32
Alpha electrons : 18
Beta electrons : 14
Charge : 1
Spin multiplicity: 5
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 97
number of shells: 31
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
U 1.75 123 25.0 590
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 168
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 : 2.95144E-06
Largest S eigenvalue : 2.95144E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
2.95D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=m06-2x formula=H1U1 charge=1 mult=5
Time after variat. SCF: 325.9
Time prior to 1st pass: 325.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62235206
Stack Space remaining (MW): 62.26 62258292
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -476.9847041189 -4.86D+02 1.02D-05 5.33D-07 332.6
2.45D-06 4.05D-07
d= 0,ls=0.0,diis 2 -476.9847047084 -5.89D-07 1.02D-05 2.08D-07 339.2
1.58D-06 5.42D-08
d= 0,ls=0.0,diis 3 -476.9847053237 -6.15D-07 1.23D-08 2.28D-07 346.0
1.36D-09 5.28D-08
Total DFT energy = -476.984705323714
One electron energy = -832.156464096365
Coulomb energy = 375.454791257846
Exchange-Corr. energy = -28.935529972667
Nuclear repulsion energy = 8.652497487472
Numeric. integr. density = 31.999986689836
Total iterative time = 20.1s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.244813D+01
MO Center= 1.5D-02, 2.3D-14, 2.4D-14, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.983059 1 U s 2 -0.063532 1 U s
1 -0.052487 1 U s
Vector 2 Occ=1.000000D+00 E=-7.881676D+00
MO Center= 1.5D-02, 8.3D-14, 2.6D-13, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.605257 1 U pz 17 -0.361532 1 U pz
20 -0.072136 1 U pz
Vector 3 Occ=1.000000D+00 E=-7.881675D+00
MO Center= 1.5D-02, 2.6D-13, 8.3D-14, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.605257 1 U py 16 -0.361532 1 U py
19 -0.072136 1 U py
Vector 4 Occ=1.000000D+00 E=-7.835456D+00
MO Center= 1.5D-02, 5.6D-14, 5.6D-14, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.603684 1 U px 15 -0.362179 1 U px
18 -0.068997 1 U px
Vector 5 Occ=1.000000D+00 E=-4.205260D+00
MO Center= 1.5D-02, -4.7D-14, -4.7D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.028687 1 U d -1 31 -0.046503 1 U d -1
41 -0.033383 1 U d -1
Vector 6 Occ=1.000000D+00 E=-4.193696D+00
MO Center= 1.5D-02, 1.2D-13, 2.2D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.019939 1 U d 1 33 -0.037863 1 U d 1
43 -0.033494 1 U d 1
Vector 7 Occ=1.000000D+00 E=-4.193696D+00
MO Center= 1.5D-02, 2.2D-13, 1.2D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.019940 1 U d -2 30 -0.037863 1 U d -2
40 -0.033494 1 U d -2
Vector 8 Occ=1.000000D+00 E=-4.189895D+00
MO Center= 1.5D-02, 1.4D-13, 1.4D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.887777 1 U d 0 39 0.512615 1 U d 2
32 -0.035210 1 U d 0
Vector 9 Occ=1.000000D+00 E=-4.184175D+00
MO Center= 1.5D-02, 5.6D-14, 5.8D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.883847 1 U d 2 37 -0.510347 1 U d 0
34 -0.033093 1 U d 2 4 0.028200 1 U s
44 -0.027520 1 U d 2
Vector 10 Occ=1.000000D+00 E=-2.244298D+00
MO Center= 1.2D-02, 1.3D-12, 1.3D-12, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.052797 1 U s 1 -0.558992 1 U s
2 0.527209 1 U s 5 0.457863 1 U s
3 -0.060567 1 U s 34 -0.038111 1 U d 2
Vector 11 Occ=1.000000D+00 E=-1.251337D+00
MO Center= 1.0D-02, 6.9D-12, -4.3D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.665204 1 U pz 11 0.478817 1 U pz
20 0.472518 1 U pz 17 -0.262961 1 U pz
26 0.146437 1 U pz
Vector 12 Occ=1.000000D+00 E=-1.251336D+00
MO Center= 1.0D-02, -4.2D-12, 6.9D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.665206 1 U py 10 0.478817 1 U py
19 0.472517 1 U py 16 -0.262961 1 U py
25 0.146434 1 U py
Vector 13 Occ=1.000000D+00 E=-1.217626D+00
MO Center= 3.8D-02, 1.0D-12, 1.0D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.666767 1 U px 9 0.467967 1 U px
18 0.445025 1 U px 15 -0.253169 1 U px
24 0.142554 1 U px 89 0.037552 2 H s
88 0.025607 2 H s
Vector 14 Occ=1.000000D+00 E=-5.237886D-01
MO Center= 1.4D+00, 1.6D-11, 1.6D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.359952 1 U s 89 0.301424 2 H s
4 -0.279164 1 U s 90 0.226784 2 H s
49 0.217973 1 U d 2 88 0.185120 2 H s
21 -0.172822 1 U px 5 -0.151385 1 U s
47 -0.125850 1 U d 0 44 0.122824 1 U d 2
Vector 15 Occ=1.000000D+00 E=-4.993124D-01
MO Center= -1.1D-03, 2.1D-12, 2.3D-12, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.743227 1 U f -2 68 0.322718 1 U f -2
75 0.149382 1 U f -2
Vector 16 Occ=1.000000D+00 E=-4.943645D-01
MO Center= -5.8D-02, -6.5D-12, -5.9D-11, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.516744 1 U f 0 65 -0.518928 1 U f 2
70 0.227431 1 U f 0 72 -0.228067 1 U f 2
77 0.113939 1 U f 0 79 -0.112453 1 U f 2
48 -0.063633 1 U d 1 43 -0.038352 1 U d 1
33 -0.037809 1 U d 1 26 -0.026797 1 U pz
Vector 17 Occ=1.000000D+00 E=-4.943644D-01
MO Center= -5.8D-02, -5.9D-11, -7.5D-12, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.726303 1 U f -3 67 0.319465 1 U f -3
74 0.158939 1 U f -3 62 -0.093774 1 U f -1
45 -0.063633 1 U d -2 69 -0.041015 1 U f -1
40 -0.038352 1 U d -2 30 -0.037808 1 U d -2
25 0.026803 1 U py
Vector 18 Occ=1.000000D+00 E=-4.064201D-01
MO Center= -2.0D-02, 2.0D-12, 2.1D-12, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.070579 1 U s 4 -0.515882 1 U s
5 -0.438481 1 U s 49 -0.242761 1 U d 2
1 0.234741 1 U s 2 -0.210590 1 U s
47 0.140181 1 U d 0 7 0.126024 1 U s
34 -0.104700 1 U d 2 54 -0.098283 1 U d 2
Vector 19 Occ=0.000000D+00 E=-2.414535D-01
MO Center= -1.6D-02, 9.5D-11, 9.5D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.476098 1 U d 0 52 0.336739 1 U d 0
49 0.274877 1 U d 2 32 0.246195 1 U d 0
42 0.201414 1 U d 0 54 0.194414 1 U d 2
34 0.142142 1 U d 2 44 0.116291 1 U d 2
Vector 20 Occ=0.000000D+00 E=-2.407105D-01
MO Center= 2.3D-02, 8.3D-11, 8.3D-11, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.536706 1 U d -1 51 0.383661 1 U d -1
31 0.290978 1 U d -1 41 0.257406 1 U d -1
Vector 21 Occ=0.000000D+00 E=-2.289819D-01
MO Center= 2.8D-02, 1.2D-11, -3.5D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.516536 1 U d -2 50 0.403055 1 U d -2
30 0.278248 1 U d -2 40 0.227124 1 U d -2
62 0.110266 1 U f -1 60 0.093006 1 U f -3
69 0.053852 1 U f -1 25 -0.045665 1 U py
22 0.041786 1 U py 76 0.039017 1 U f -1
Vector 22 Occ=0.000000D+00 E=-2.289797D-01
MO Center= 2.8D-02, -3.5D-11, 1.2D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.516538 1 U d 1 53 0.403061 1 U d 1
33 0.278250 1 U d 1 43 0.227129 1 U d 1
63 0.141027 1 U f 0 70 0.061440 1 U f 0
26 0.045658 1 U pz 23 -0.041781 1 U pz
77 0.035507 1 U f 0 65 0.030184 1 U f 2
Vector 23 Occ=0.000000D+00 E=-2.236297D-01
MO Center= 4.2D-02, 1.9D-12, -1.4D-10, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.495961 1 U f 2 63 0.476855 1 U f 0
72 0.234305 1 U f 2 70 0.227896 1 U f 0
77 0.154383 1 U f 0 79 0.151306 1 U f 2
48 -0.090927 1 U d 1 53 -0.072756 1 U d 1
26 0.055161 1 U pz 33 -0.049388 1 U d 1
Vector 24 Occ=0.000000D+00 E=-2.236294D-01
MO Center= 4.2D-02, -1.4D-10, 2.6D-12, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.684102 1 U f -1 69 0.324790 1 U f -1
76 0.214158 1 U f -1 45 -0.090956 1 U d -2
60 0.073238 1 U f -3 50 -0.072780 1 U d -2
25 -0.055151 1 U py 30 -0.049404 1 U d -2
40 -0.040263 1 U d -2 67 0.036669 1 U f -3
Vector 25 Occ=0.000000D+00 E=-1.992261D-01
MO Center= -6.9D-01, 7.7D-11, 7.7D-11, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.411579 1 U f 3 54 0.326815 1 U d 2
64 -0.318740 1 U f 1 7 0.298059 1 U s
90 -0.295586 2 H s 49 0.248203 1 U d 2
73 0.198648 1 U f 3 52 -0.188687 1 U d 0
91 -0.173331 2 H s 21 0.165216 1 U px
Vector 26 Occ=0.000000D+00 E=-1.954447D-01
MO Center= 3.7D-02, -4.6D-12, -4.0D-12, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.552845 1 U f 1 66 0.428185 1 U f 3
71 0.253164 1 U f 1 73 0.196077 1 U f 3
78 0.187749 1 U f 1 80 0.145419 1 U f 3
Vector 27 Occ=0.000000D+00 E=-1.779458D-01
MO Center= -6.4D-02, -7.4D-12, -7.6D-12, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.907944 1 U s 91 -0.782691 2 H s
21 0.456728 1 U px 90 -0.370427 2 H s
66 -0.296944 1 U f 3 54 0.274009 1 U d 2
24 -0.253101 1 U px 64 0.230020 1 U f 1
9 0.173503 1 U px 52 -0.158192 1 U d 0
Vector 28 Occ=0.000000D+00 E=-9.419930D-02
MO Center= -4.8D-01, 2.7D-10, 2.6D-10, r^2= 3.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.047362 1 U s 8 -0.900563 1 U s
7 -0.392830 1 U s 5 -0.297876 1 U s
91 -0.179000 2 H s 4 -0.162401 1 U s
27 0.108573 1 U px 1 0.088184 1 U s
2 -0.074668 1 U s 21 0.061803 1 U px
Vector 29 Occ=0.000000D+00 E=-9.202392D-02
MO Center= -2.6D-01, -6.1D-11, -1.3D-10, r^2= 4.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -0.928660 1 U pz 23 0.860975 1 U pz
29 -0.785086 1 U pz 11 0.229789 1 U pz
20 -0.118304 1 U pz 17 0.064963 1 U pz
58 -0.047705 1 U d 1 14 -0.043278 1 U pz
Vector 30 Occ=0.000000D+00 E=-9.202346D-02
MO Center= -2.6D-01, -1.3D-10, -6.1D-11, r^2= 4.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -0.928644 1 U py 22 0.860961 1 U py
28 -0.785094 1 U py 10 0.229784 1 U py
19 -0.118304 1 U py 16 0.064962 1 U py
55 0.047706 1 U d -2 13 -0.043278 1 U py
Vector 31 Occ=0.000000D+00 E=-6.575781D-02
MO Center= -7.7D-01, 7.3D-11, 7.3D-11, r^2= 6.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.905720 1 U px 90 -0.652278 2 H s
91 0.442265 2 H s 54 0.183787 1 U d 2
21 0.137507 1 U px 59 -0.120538 1 U d 2
6 0.114183 1 U s 52 -0.106109 1 U d 0
49 0.100246 1 U d 2 57 0.069593 1 U d 0
Vector 32 Occ=0.000000D+00 E=-4.931160D-02
MO Center= -9.2D-01, -6.4D-11, -6.4D-11, r^2= 8.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.795524 1 U d 2 91 0.651343 2 H s
90 -0.511305 2 H s 57 -0.459247 1 U d 0
54 0.186389 1 U d 2 7 -0.168861 1 U s
8 -0.125772 1 U s 52 -0.107608 1 U d 0
87 0.096582 1 U f 3 6 0.086617 1 U s
Vector 33 Occ=0.000000D+00 E=-4.862853D-02
MO Center= -6.3D-01, 3.3D-10, 3.3D-10, r^2= 9.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.989780 1 U d -1 82 -0.086604 1 U f -2
46 -0.081950 1 U d -1 51 0.057536 1 U d -1
31 -0.037350 1 U d -1
Vector 34 Occ=0.000000D+00 E=-4.860052D-02
MO Center= -6.3D-01, -1.6D-10, -1.5D-10, r^2= 9.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.857534 1 U d 0 59 0.495052 1 U d 2
47 -0.070979 1 U d 0 85 0.068834 1 U f 1
87 0.053312 1 U f 3 52 0.046604 1 U d 0
49 -0.040978 1 U d 2 32 -0.031495 1 U d 0
54 0.026897 1 U d 2
Vector 35 Occ=0.000000D+00 E=-4.782554D-02
MO Center= -1.4D+00, 2.8D-11, -5.4D-11, r^2= 9.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.979206 1 U d -2 25 0.214023 1 U py
22 -0.189933 1 U py 81 -0.117024 1 U f -3
45 -0.078342 1 U d -2 10 -0.049892 1 U py
50 0.046234 1 U d -2 28 -0.035775 1 U py
30 -0.035866 1 U d -2 83 0.030349 1 U f -1
Vector 36 Occ=0.000000D+00 E=-4.782551D-02
MO Center= -1.4D+00, -5.4D-11, 2.8D-11, r^2= 9.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.979205 1 U d 1 26 -0.214032 1 U pz
23 0.189941 1 U pz 86 0.095655 1 U f 2
48 -0.078341 1 U d 1 84 -0.073931 1 U f 0
11 0.049894 1 U pz 53 0.046233 1 U d 1
29 0.035782 1 U pz 33 -0.035866 1 U d 1
Vector 37 Occ=0.000000D+00 E=-3.546598D-02
MO Center= 3.9D-01, -2.2D-10, 1.2D-10, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.404878 1 U pz 23 -1.235049 1 U pz
29 -0.622274 1 U pz 11 -0.320971 1 U pz
20 0.168723 1 U pz 58 0.102182 1 U d 1
17 -0.092149 1 U pz 86 0.083976 1 U f 2
84 -0.065832 1 U f 0 14 0.061967 1 U pz
Vector 38 Occ=0.000000D+00 E=-3.546527D-02
MO Center= 3.9D-01, 1.2D-10, -2.2D-10, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.404890 1 U py 22 -1.235061 1 U py
28 -0.622263 1 U py 10 -0.320973 1 U py
19 0.168728 1 U py 81 0.103488 1 U f -3
55 -0.102173 1 U d -2 16 -0.092151 1 U py
13 0.061967 1 U py 74 -0.029818 1 U f -3
Vector 39 Occ=0.000000D+00 E=-3.165271D-02
MO Center= 1.5D-02, -7.4D-11, -7.4D-11, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.795648 1 U f 0 86 0.605659 1 U f 2
Vector 40 Occ=0.000000D+00 E=-3.165271D-02
MO Center= 1.5D-02, -7.4D-11, -7.4D-11, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.966045 1 U f -1 81 0.258139 1 U f -3
Vector 41 Occ=0.000000D+00 E=-3.116627D-02
MO Center= 6.6D-01, -7.8D-11, -7.8D-11, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.996197 1 U f -2 56 0.085974 1 U d -1
Vector 42 Occ=0.000000D+00 E=-3.115120D-02
MO Center= 6.6D-01, -8.3D-11, -8.5D-11, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.787504 1 U f 1 87 0.610053 1 U f 3
57 -0.074888 1 U d 0 59 -0.043241 1 U d 2
Vector 43 Occ=0.000000D+00 E=-3.080583D-02
MO Center= 9.7D-01, 6.2D-12, 6.1D-12, r^2= 1.2D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.783023 1 U f 3 85 -0.606582 1 U f 1
91 -0.158175 2 H s 90 0.112687 2 H s
59 -0.079785 1 U d 2 8 0.057115 1 U s
6 0.055278 1 U s 57 0.046068 1 U d 0
54 -0.039516 1 U d 2 7 -0.032650 1 U s
Vector 44 Occ=0.000000D+00 E=-3.075376D-02
MO Center= 1.3D+00, -3.0D-11, 7.5D-11, r^2= 1.2D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.953316 1 U f -3 83 -0.255022 1 U f -1
55 0.130519 1 U d -2 25 -0.118988 1 U py
22 0.103933 1 U py 28 0.068475 1 U py
10 0.026901 1 U py
Vector 45 Occ=0.000000D+00 E=-3.075374D-02
MO Center= 1.3D+00, 7.5D-11, -2.9D-11, r^2= 1.2D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.785390 1 U f 2 84 -0.597506 1 U f 0
58 -0.130518 1 U d 1 26 -0.118961 1 U pz
23 0.103910 1 U pz 29 0.068465 1 U pz
11 0.026895 1 U pz
Vector 46 Occ=0.000000D+00 E=-2.025276D-02
MO Center= 3.6D+00, 1.3D-10, 1.3D-10, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -1.520575 2 H s 6 1.510116 1 U s
7 -1.298013 1 U s 90 1.011679 2 H s
8 0.936293 1 U s 27 0.417060 1 U px
5 -0.314156 1 U s 54 -0.259056 1 U d 2
59 0.241147 1 U d 2 4 -0.185810 1 U s
Vector 47 Occ=0.000000D+00 E=-1.084120D-03
MO Center= -4.3D-02, -5.3D-11, -5.3D-11, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.444937 1 U s 6 -2.834435 1 U s
91 -2.307453 2 H s 90 1.543398 2 H s
5 0.697535 1 U s 27 0.465582 1 U px
8 -0.445286 1 U s 54 -0.440504 1 U d 2
52 0.254322 1 U d 0 59 0.221778 1 U d 2
Vector 48 Occ=0.000000D+00 E= 6.522724D-02
MO Center= -9.8D-02, -4.1D-11, -4.1D-11, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.914488 1 U d 2 49 -0.773106 1 U d 2
91 -0.551195 2 H s 52 -0.527941 1 U d 0
7 0.516805 1 U s 47 0.446324 1 U d 0
6 -0.419965 1 U s 24 -0.327785 1 U px
34 -0.319800 1 U d 2 90 0.260175 2 H s
Vector 49 Occ=0.000000D+00 E= 7.483125D-02
MO Center= 9.5D-03, 2.5D-11, 2.5D-11, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.207376 1 U d -1 46 -0.853725 1 U d -1
31 -0.353181 1 U d -1 41 -0.171553 1 U d -1
56 -0.147061 1 U d -1 36 0.140389 1 U d -1
Vector 50 Occ=0.000000D+00 E= 7.878615D-02
MO Center= 8.5D-03, -2.6D-11, -2.6D-11, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.048073 1 U d 0 47 -0.761637 1 U d 0
54 0.605071 1 U d 2 49 -0.439703 1 U d 2
32 -0.308064 1 U d 0 34 -0.177848 1 U d 2
42 -0.135257 1 U d 0 37 0.127939 1 U d 0
57 -0.124884 1 U d 0 44 -0.078086 1 U d 2
Vector 51 Occ=0.000000D+00 E= 8.409521D-02
MO Center= 2.5D-02, 7.1D-11, 1.4D-12, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.209554 1 U d -2 45 -0.888502 1 U d -2
30 -0.364858 1 U d -2 40 -0.155717 1 U d -2
35 0.152829 1 U d -2 55 -0.141805 1 U d -2
25 0.040451 1 U py 22 -0.028615 1 U py
Vector 52 Occ=0.000000D+00 E= 8.409549D-02
MO Center= 2.5D-02, 1.5D-12, 7.0D-11, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.209553 1 U d 1 48 -0.888502 1 U d 1
33 -0.364859 1 U d 1 43 -0.155718 1 U d 1
38 0.152829 1 U d 1 58 -0.141805 1 U d 1
26 -0.040453 1 U pz 23 0.028617 1 U pz
Vector 53 Occ=0.000000D+00 E= 1.772895D-01
MO Center= 2.7D-02, -1.4D-11, -1.5D-11, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.845332 1 U px 21 -1.348387 1 U px
54 0.702193 1 U d 2 7 0.582450 1 U s
90 -0.584148 2 H s 91 -0.535907 2 H s
6 0.435791 1 U s 52 -0.405414 1 U d 0
89 -0.344530 2 H s 80 0.335642 1 U f 3
Vector 54 Occ=0.000000D+00 E= 2.817947D-01
MO Center= 1.9D-01, 4.1D-12, -7.4D-11, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.737386 1 U f 2 77 -0.657692 1 U f 0
65 -0.232468 1 U f 2 63 0.206048 1 U f 0
72 -0.169970 1 U f 2 97 0.155481 2 H pz
70 0.146823 1 U f 0 53 0.030995 1 U d 1
48 0.027573 1 U d 1
Vector 55 Occ=0.000000D+00 E= 2.817965D-01
MO Center= 1.9D-01, -7.4D-11, 4.1D-12, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.971494 1 U f -3 60 -0.305247 1 U f -3
67 -0.220156 1 U f -3 76 -0.180258 1 U f -1
96 0.155483 2 H py 62 0.057627 1 U f -1
69 0.044479 1 U f -1 50 -0.030994 1 U d -2
45 -0.027576 1 U d -2
Vector 56 Occ=0.000000D+00 E= 2.919285D-01
MO Center= 2.4D-02, -5.6D-13, -5.6D-13, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.078763 1 U f -2 61 -0.301513 1 U f -2
68 -0.239771 1 U f -2
Vector 57 Occ=0.000000D+00 E= 2.958462D-01
MO Center= 1.6D-02, -3.1D-11, -6.0D-12, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.048664 1 U f -1 62 -0.346501 1 U f -1
69 -0.270036 1 U f -1 74 0.202973 1 U f -3
60 -0.066221 1 U f -3 67 -0.048325 1 U f -3
Vector 58 Occ=0.000000D+00 E= 2.958463D-01
MO Center= 1.6D-02, -5.9D-12, -3.1D-11, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.802601 1 U f 0 79 0.704787 1 U f 2
63 -0.264531 1 U f 0 65 -0.233391 1 U f 2
70 -0.203560 1 U f 0 72 -0.183898 1 U f 2
Vector 59 Occ=0.000000D+00 E= 2.960971D-01
MO Center= 2.5D-02, 2.2D-11, 2.2D-11, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.844200 1 U f 1 80 0.653926 1 U f 3
64 -0.283474 1 U f 1 71 -0.224630 1 U f 1
66 -0.219581 1 U f 3 73 -0.174000 1 U f 3
Vector 60 Occ=0.000000D+00 E= 3.014537D-01
MO Center= 2.1D+00, 8.4D-11, 8.4D-11, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 4.192379 2 H s 91 -2.087832 2 H s
24 -1.766134 1 U px 6 -1.213494 1 U s
89 -1.119863 2 H s 21 0.820519 1 U px
54 -0.706688 1 U d 2 7 0.626434 1 U s
52 0.408008 1 U d 0 80 0.296196 1 U f 3
Vector 61 Occ=0.000000D+00 E= 4.869197D-01
MO Center= -6.7D-02, -6.1D-12, -6.1D-12, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.042519 1 U px 89 -1.859094 2 H s
6 1.454158 1 U s 21 -1.212125 1 U px
80 -1.154906 1 U f 3 78 0.894596 1 U f 1
5 -0.705443 1 U s 54 0.599387 1 U d 2
49 0.387968 1 U d 2 52 -0.346055 1 U d 0
Vector 62 Occ=0.000000D+00 E= 6.959511D-01
MO Center= 1.4D+00, 1.4D-11, 1.1D-12, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.299615 2 H py 74 -0.740797 1 U f -3
25 -0.450858 1 U py 50 -0.384800 1 U d -2
22 0.284751 1 U py 40 -0.231952 1 U d -2
76 0.190339 1 U f -1 67 0.108555 1 U f -3
93 -0.077863 2 H py 35 -0.069053 1 U d -2
Vector 63 Occ=0.000000D+00 E= 6.959513D-01
MO Center= 1.4D+00, 1.1D-12, 1.4D-11, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.299614 2 H pz 79 -0.604120 1 U f 2
77 0.469091 1 U f 0 26 -0.450860 1 U pz
53 0.384801 1 U d 1 23 0.284754 1 U pz
43 0.231955 1 U d 1 72 0.089877 1 U f 2
94 -0.077863 2 H pz 38 0.069055 1 U d 1
Vector 64 Occ=0.000000D+00 E= 8.007503D-01
MO Center= 4.6D-01, 1.8D-11, 1.8D-11, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.413566 1 U s 6 -4.267218 1 U s
4 -3.887718 1 U s 90 2.187155 2 H s
24 -2.038939 1 U px 7 2.024190 1 U s
95 -1.251018 2 H px 49 -0.995121 1 U d 2
91 -0.963527 2 H s 2 -0.801141 1 U s
Vector 65 Occ=0.000000D+00 E= 9.256274D-01
MO Center= 1.8D-02, 8.2D-13, 7.7D-13, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.919751 1 U d -1 46 -1.899278 1 U d -1
36 1.092670 1 U d -1 51 0.728650 1 U d -1
31 -0.448018 1 U d -1 56 -0.037562 1 U d -1
Vector 66 Occ=0.000000D+00 E= 9.332171D-01
MO Center= 1.8D-02, -3.8D-12, -3.9D-12, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.666530 1 U d 0 47 -1.630750 1 U d 0
44 0.962178 1 U d 2 37 0.941037 1 U d 0
49 -0.941524 1 U d 2 52 0.624460 1 U d 0
39 0.543315 1 U d 2 32 -0.380163 1 U d 0
54 0.360531 1 U d 2 34 -0.219492 1 U d 2
Vector 67 Occ=0.000000D+00 E= 9.649017D-01
MO Center= 1.6D-01, -2.3D-11, 5.1D-12, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.929293 1 U d -2 45 -1.937225 1 U d -2
35 1.116145 1 U d -2 50 0.640613 1 U d -2
30 -0.473811 1 U d -2 96 0.336725 2 H py
74 -0.166365 1 U f -3 25 -0.111272 1 U py
22 0.053860 1 U py 76 0.043232 1 U f -1
Vector 68 Occ=0.000000D+00 E= 9.649029D-01
MO Center= 1.6D-01, 5.1D-12, -2.3D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.929292 1 U d 1 48 -1.937226 1 U d 1
38 1.116145 1 U d 1 53 0.640612 1 U d 1
33 -0.473812 1 U d 1 97 -0.336727 2 H pz
79 0.136056 1 U f 2 26 0.111272 1 U pz
77 -0.105049 1 U f 0 23 -0.053859 1 U pz
Vector 69 Occ=0.000000D+00 E= 1.004719D+00
MO Center= 1.7D-01, 2.1D-11, 2.1D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -1.733905 1 U d 2 44 1.685864 1 U d 2
47 1.001074 1 U d 0 39 0.975141 1 U d 2
42 -0.973338 1 U d 0 89 0.878762 2 H s
90 -0.624463 2 H s 37 -0.562997 1 U d 0
54 0.556665 1 U d 2 5 0.519840 1 U s
Vector 70 Occ=0.000000D+00 E= 1.116144D+00
MO Center= 1.1D+00, -1.7D-11, -1.7D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.039264 1 U s 24 -2.869971 1 U px
5 -2.589068 1 U s 90 2.390923 2 H s
95 -1.841088 2 H px 49 -1.681565 1 U d 2
21 1.309578 1 U px 89 0.994799 2 H s
6 -0.973034 1 U s 47 0.970850 1 U d 0
Vector 71 Occ=0.000000D+00 E= 1.494122D+00
MO Center= 1.6D-02, -7.9D-12, -1.0D-13, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 4.431629 1 U py 22 -3.729671 1 U py
16 -1.823116 1 U py 25 1.342979 1 U py
10 0.289912 1 U py 67 0.118370 1 U f -3
60 -0.071308 1 U f -3 96 -0.044525 2 H py
28 -0.042764 1 U py 74 -0.039558 1 U f -3
Vector 72 Occ=0.000000D+00 E= 1.494124D+00
MO Center= 1.6D-02, -1.1D-13, -7.9D-12, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.431630 1 U pz 23 -3.729674 1 U pz
17 -1.823115 1 U pz 26 1.342981 1 U pz
11 0.289913 1 U pz 72 0.093589 1 U f 2
70 -0.077217 1 U f 0 65 -0.056049 1 U f 2
63 0.046772 1 U f 0 97 -0.044526 2 H pz
Vector 73 Occ=0.000000D+00 E= 1.643710D+00
MO Center= 7.9D-02, -6.1D-12, -6.1D-12, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 4.054926 1 U px 21 -3.722427 1 U px
24 1.926746 1 U px 15 -1.633588 1 U px
90 -0.708847 2 H s 73 -0.520455 1 U f 3
6 0.443085 1 U s 71 0.403137 1 U f 1
66 0.340599 1 U f 3 54 0.276393 1 U d 2
Vector 74 Occ=0.000000D+00 E= 1.665940D+00
MO Center= 1.6D-02, 4.6D-11, 4.7D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.392654 1 U f -2 61 -0.868665 1 U f -2
75 -0.655281 1 U f -2
Vector 75 Occ=0.000000D+00 E= 1.666326D+00
MO Center= 1.3D-02, -3.4D-12, -5.1D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.184609 1 U f -1 62 -0.760238 1 U f -1
67 0.720250 1 U f -3 76 -0.553763 1 U f -1
60 -0.449050 1 U f -3 74 -0.360417 1 U f -3
19 -0.129421 1 U py 22 0.113070 1 U py
16 0.053721 1 U py 25 -0.048106 1 U py
Vector 76 Occ=0.000000D+00 E= 1.666328D+00
MO Center= 1.3D-02, -4.9D-11, -3.4D-12, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.294766 1 U f 0 63 -0.820516 1 U f 0
77 -0.624009 1 U f 0 72 0.495616 1 U f 2
65 -0.326136 1 U f 2 79 -0.217160 1 U f 2
20 0.129317 1 U pz 23 -0.112977 1 U pz
17 -0.053678 1 U pz 26 0.048068 1 U pz
Vector 77 Occ=0.000000D+00 E= 1.681917D+00
MO Center= -3.2D-03, 3.4D-12, 8.1D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.303541 1 U f 2 65 -0.813232 1 U f 2
79 -0.663555 1 U f 2 70 -0.512085 1 U f 0
20 -0.392707 1 U pz 23 0.354848 1 U pz
63 0.307513 1 U f 0 77 0.281448 1 U f 0
17 0.164203 1 U pz 26 -0.156598 1 U pz
Vector 78 Occ=0.000000D+00 E= 1.681918D+00
MO Center= -3.2D-03, 8.1D-12, 3.4D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.203001 1 U f -3 60 -0.741056 1 U f -3
69 -0.717101 1 U f -1 74 -0.628802 1 U f -3
62 0.454699 1 U f -1 19 -0.392705 1 U py
22 0.354846 1 U py 76 0.352304 1 U f -1
16 0.164202 1 U py 25 -0.156597 1 U py
Vector 79 Occ=0.000000D+00 E= 1.694470D+00
MO Center= 1.7D-02, 7.2D-12, 7.3D-12, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.094831 1 U f 1 73 0.848049 1 U f 3
64 -0.698383 1 U f 1 66 -0.540963 1 U f 3
78 -0.511399 1 U f 1 80 -0.396126 1 U f 3
Vector 80 Occ=0.000000D+00 E= 1.819000D+00
MO Center= 3.0D-01, -1.3D-11, -1.3D-11, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 2.199673 1 U px 21 -1.995990 1 U px
73 0.977486 1 U f 3 15 -0.865959 1 U px
71 -0.757157 1 U f 1 24 0.622096 1 U px
95 -0.595193 2 H px 66 -0.584758 1 U f 3
5 -0.553266 1 U s 4 0.534011 1 U s
Vector 81 Occ=0.000000D+00 E= 2.466945D+00
MO Center= 1.8D+00, -2.9D-12, -2.9D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.060123 2 H s 88 -1.659529 2 H s
90 -1.144744 2 H s 18 0.927574 1 U px
49 -0.833066 1 U d 2 95 -0.831076 2 H px
4 0.787989 1 U s 24 -0.669506 1 U px
21 -0.612925 1 U px 5 -0.548852 1 U s
Vector 82 Occ=0.000000D+00 E= 3.648174D+00
MO Center= 2.0D+00, -2.0D-14, 2.4D-13, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.258538 2 H py 96 -0.851126 2 H py
74 0.194675 1 U f -3 25 0.184340 1 U py
22 -0.135011 1 U py 50 0.125808 1 U d -2
45 0.087621 1 U d -2 19 0.053642 1 U py
76 -0.050206 1 U f -1 67 -0.048907 1 U f -3
Vector 83 Occ=0.000000D+00 E= 3.648174D+00
MO Center= 2.0D+00, 2.4D-13, -1.4D-14, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.258538 2 H pz 97 -0.851126 2 H pz
26 0.184340 1 U pz 79 0.158905 1 U f 2
23 -0.135011 1 U pz 53 -0.125808 1 U d 1
77 -0.123159 1 U f 0 48 -0.087622 1 U d 1
20 0.053642 1 U pz 11 0.046564 1 U pz
Vector 84 Occ=0.000000D+00 E= 3.822237D+00
MO Center= 1.9D+00, 4.7D-11, 4.7D-11, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.610987 1 U d 2 34 -1.488331 1 U d 2
95 1.488629 2 H px 24 1.393268 1 U px
92 -1.324891 2 H px 90 -1.296305 2 H s
6 1.218933 1 U s 37 -0.930102 1 U d 0
32 0.859287 1 U d 0 89 -0.544723 2 H s
Vector 85 Occ=0.000000D+00 E= 4.568703D+00
MO Center= 1.5D-02, -1.5D-12, -1.5D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -11.790901 1 U d -1 31 10.910145 1 U d -1
41 -2.488858 1 U d -1 46 1.100290 1 U d -1
51 -0.314952 1 U d -1
Vector 86 Occ=0.000000D+00 E= 4.572956D+00
MO Center= 1.5D-02, -1.6D-12, -1.6D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -10.211858 1 U d 0 32 9.448870 1 U d 0
39 -5.895867 1 U d 2 34 5.455352 1 U d 2
42 -2.155386 1 U d 0 44 -1.244422 1 U d 2
47 0.953866 1 U d 0 49 0.550720 1 U d 2
52 -0.273134 1 U d 0 54 -0.157695 1 U d 2
Vector 87 Occ=0.000000D+00 E= 4.610853D+00
MO Center= 2.4D-02, 3.7D-13, -1.0D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -11.811883 1 U d 1 33 10.927249 1 U d 1
43 -2.501765 1 U d 1 48 1.119600 1 U d 1
53 -0.305292 1 U d 1 35 -0.058645 1 U d -2
97 0.055570 2 H pz 30 0.054253 1 U d -2
79 -0.027734 1 U f 2 23 0.025882 1 U pz
Vector 88 Occ=0.000000D+00 E= 4.610853D+00
MO Center= 2.4D-02, -1.0D-10, -6.2D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -11.811883 1 U d -2 30 10.927249 1 U d -2
40 -2.501765 1 U d -2 45 1.119600 1 U d -2
50 -0.305293 1 U d -2 38 0.058645 1 U d 1
96 -0.055570 2 H py 33 -0.054253 1 U d 1
74 0.033792 1 U f -3 22 -0.025882 1 U py
Vector 89 Occ=0.000000D+00 E= 4.668363D+00
MO Center= 7.2D-02, 4.2D-11, 4.2D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -10.189265 1 U d 2 34 9.418134 1 U d 2
37 5.882824 1 U d 0 32 -5.437607 1 U d 0
44 -2.206429 1 U d 2 42 1.273893 1 U d 0
49 1.145136 1 U d 2 47 -0.661149 1 U d 0
6 0.371252 1 U s 24 0.357750 1 U px
Vector 90 Occ=0.000000D+00 E= 6.721769D+00
MO Center= 1.5D-02, 1.8D-11, 2.3D-13, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.708733 1 U py 10 6.234417 1 U py
19 -5.860565 1 U py 13 -3.145454 1 U py
22 2.508115 1 U py 25 -0.666610 1 U py
35 0.032783 1 U d -2 96 0.030932 2 H py
30 -0.029877 1 U d -2
Vector 91 Occ=0.000000D+00 E= 6.721770D+00
MO Center= 1.5D-02, 2.8D-13, 1.8D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 6.708733 1 U pz 11 6.234417 1 U pz
20 -5.860565 1 U pz 14 -3.145454 1 U pz
23 2.508116 1 U pz 26 -0.666610 1 U pz
38 -0.032783 1 U d 1 97 0.030932 2 H pz
33 0.029878 1 U d 1
Vector 92 Occ=0.000000D+00 E= 6.929941D+00
MO Center= 2.7D-02, -6.7D-12, -6.7D-12, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.892947 1 U px 9 6.342497 1 U px
18 -6.256891 1 U px 12 -3.237163 1 U px
21 2.987830 1 U px 24 -1.151869 1 U px
90 0.539072 2 H s 6 -0.260209 1 U s
54 -0.182057 1 U d 2 5 0.133343 1 U s
Vector 93 Occ=0.000000D+00 E= 2.781414D+01
MO Center= 1.5D-02, -1.5D-12, 2.4D-14, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.149638 1 U py 16 6.863172 1 U py
10 -6.163561 1 U py 19 -4.171172 1 U py
22 1.514998 1 U py 25 -0.392086 1 U py
14 -0.077728 1 U pz 17 -0.052560 1 U pz
11 0.047202 1 U pz 20 0.031944 1 U pz
Vector 94 Occ=0.000000D+00 E= 2.781414D+01
MO Center= 1.5D-02, 1.9D-15, -1.5D-12, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.149638 1 U pz 17 6.863172 1 U pz
11 -6.163561 1 U pz 20 -4.171172 1 U pz
23 1.514998 1 U pz 26 -0.392086 1 U pz
13 0.077728 1 U py 16 0.052560 1 U py
10 -0.047202 1 U py 19 -0.031944 1 U py
Vector 95 Occ=0.000000D+00 E= 2.807848D+01
MO Center= 1.7D-02, 3.8D-13, 3.8D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.127326 1 U px 15 7.092421 1 U px
9 -6.062105 1 U px 18 -4.477278 1 U px
21 1.810241 1 U px 24 -0.658981 1 U px
90 0.290291 2 H s 6 -0.130302 1 U s
54 -0.104991 1 U d 2 5 0.074922 1 U s
Vector 96 Occ=0.000000D+00 E= 8.714807D+01
MO Center= 1.5D-02, -2.3D-14, -2.3D-14, r^2= 7.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 4.064280 1 U s 1 -2.185765 1 U s
2 1.481000 1 U s 4 -1.091494 1 U s
5 0.728838 1 U s 6 -0.241427 1 U s
7 0.135157 1 U s 89 -0.059262 2 H s
95 0.055899 2 H px 24 0.044320 1 U px
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.239086D+01
MO Center= 1.5D-02, -1.8D-14, -1.8D-14, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.982726 1 U s 2 -0.063745 1 U s
1 -0.052237 1 U s
Vector 2 Occ=1.000000D+00 E=-7.825470D+00
MO Center= 1.5D-02, 2.3D-13, 6.3D-14, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.600022 1 U pz 17 -0.356040 1 U pz
20 -0.076862 1 U pz
Vector 3 Occ=1.000000D+00 E=-7.825468D+00
MO Center= 1.5D-02, 6.4D-14, 2.3D-13, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.600022 1 U py 16 -0.356040 1 U py
19 -0.076862 1 U py
Vector 4 Occ=1.000000D+00 E=-7.750207D+00
MO Center= 1.5D-02, -2.3D-14, -2.3D-14, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.596008 1 U px 15 -0.353673 1 U px
18 -0.077094 1 U px
Vector 5 Occ=1.000000D+00 E=-4.143398D+00
MO Center= 1.5D-02, 3.7D-13, 3.7D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.879687 1 U d 0 39 0.507869 1 U d 2
32 -0.028553 1 U d 0 42 -0.028596 1 U d 0
Vector 6 Occ=1.000000D+00 E=-4.130535D+00
MO Center= 1.5D-02, -3.5D-14, -3.4D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.011700 1 U d -1 41 -0.034026 1 U d -1
31 -0.029282 1 U d -1
Vector 7 Occ=1.000000D+00 E=-4.074522D+00
MO Center= 1.5D-02, 1.3D-13, 8.0D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.991580 1 U d 1 35 0.135964 1 U d -2
43 -0.036235 1 U d 1
Vector 8 Occ=1.000000D+00 E=-4.074522D+00
MO Center= 1.5D-02, 1.7D-13, 2.2D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.991580 1 U d -2 38 -0.135964 1 U d 1
40 -0.036235 1 U d -2
Vector 9 Occ=1.000000D+00 E=-4.067054D+00
MO Center= 1.5D-02, 4.3D-14, 4.4D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.864282 1 U d 2 37 -0.498975 1 U d 0
4 0.031587 1 U s 44 -0.031092 1 U d 2
Vector 10 Occ=1.000000D+00 E=-2.201033D+00
MO Center= 1.1D-02, 3.1D-12, 3.1D-12, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.040191 1 U s 1 -0.556028 1 U s
2 0.524298 1 U s 5 0.466444 1 U s
3 -0.061385 1 U s 34 -0.051850 1 U d 2
39 0.033884 1 U d 2 32 0.029937 1 U d 0
Vector 11 Occ=1.000000D+00 E=-1.207772D+00
MO Center= 7.8D-03, 4.7D-12, -1.3D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.666151 1 U py 10 0.485473 1 U py
19 0.464626 1 U py 16 -0.257253 1 U py
25 0.149662 1 U py
Vector 12 Occ=1.000000D+00 E=-1.207772D+00
MO Center= 7.8D-03, -1.3D-12, 4.7D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.666150 1 U pz 11 0.485474 1 U pz
20 0.464629 1 U pz 17 -0.257255 1 U pz
26 0.149661 1 U pz
Vector 13 Occ=1.000000D+00 E=-1.162097D+00
MO Center= 3.6D-02, 3.9D-12, 3.9D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.666570 1 U px 9 0.472429 1 U px
18 0.421564 1 U px 15 -0.239870 1 U px
24 0.157446 1 U px 89 0.036418 2 H s
88 0.026549 2 H s
Vector 14 Occ=1.000000D+00 E=-5.047145D-01
MO Center= 1.4D+00, -3.8D-12, -3.8D-12, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.496566 1 U s 4 -0.308565 1 U s
89 0.304895 2 H s 5 -0.262764 1 U s
90 0.247615 2 H s 88 0.181875 2 H s
21 -0.178095 1 U px 49 0.166276 1 U d 2
1 0.145806 1 U s 2 -0.131447 1 U s
Vector 15 Occ=0.000000D+00 E=-3.205755D-01
MO Center= 3.5D-02, 1.6D-11, 1.6D-11, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.632395 1 U s 7 0.526146 1 U s
5 -0.477132 1 U s 54 -0.315275 1 U d 2
4 -0.220701 1 U s 52 0.182040 1 U d 0
21 0.176872 1 U px 49 -0.158800 1 U d 2
1 0.141420 1 U s 91 -0.139631 2 H s
Vector 16 Occ=0.000000D+00 E=-2.667670D-01
MO Center= -3.8D-02, 9.4D-12, 9.6D-12, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.583495 1 U d 0 54 0.336873 1 U d 2
47 0.265675 1 U d 0 32 0.174936 1 U d 0
42 0.172439 1 U d 0 49 0.153394 1 U d 2
34 0.101000 1 U d 2 44 0.099559 1 U d 2
78 0.028317 1 U f 1
Vector 17 Occ=0.000000D+00 E=-2.646951D-01
MO Center= -3.5D-02, 4.1D-11, 4.1D-11, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.685799 1 U d -1 46 0.297751 1 U d -1
31 0.199475 1 U d -1 41 0.193359 1 U d -1
75 -0.034545 1 U f -2
Vector 18 Occ=0.000000D+00 E=-2.211843D-01
MO Center= -1.4D-01, -4.3D-11, -3.1D-12, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.593067 1 U d -2 45 0.385834 1 U d -2
30 0.216223 1 U d -2 40 0.198961 1 U d -2
22 0.108305 1 U py 25 -0.108295 1 U py
10 0.030393 1 U py 60 -0.030525 1 U f -3
74 -0.028440 1 U f -3
Vector 19 Occ=0.000000D+00 E=-2.211835D-01
MO Center= -1.4D-01, -3.1D-12, -4.2D-11, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.593073 1 U d 1 48 0.385827 1 U d 1
33 0.216221 1 U d 1 43 0.198961 1 U d 1
23 -0.108307 1 U pz 26 0.108298 1 U pz
11 -0.030394 1 U pz
Vector 20 Occ=0.000000D+00 E=-2.018613D-01
MO Center= -1.3D+00, 5.1D-11, 5.0D-11, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.909585 1 U s 54 0.665703 1 U d 2
90 -0.663595 2 H s 91 -0.581327 2 H s
52 -0.384343 1 U d 0 21 0.343222 1 U px
6 0.236899 1 U s 9 0.156764 1 U px
5 -0.147416 1 U s 49 0.129081 1 U d 2
Vector 21 Occ=0.000000D+00 E=-1.847037D-01
MO Center= 1.5D-02, -1.7D-11, -1.6D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.538178 1 U f 0 65 0.402327 1 U f 2
77 0.249996 1 U f 0 70 0.239808 1 U f 0
79 0.191657 1 U f 2 72 0.177753 1 U f 2
Vector 22 Occ=0.000000D+00 E=-1.847036D-01
MO Center= 1.5D-02, -1.6D-11, -1.7D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.647636 1 U f -1 76 0.304611 1 U f -1
69 0.287379 1 U f -1 60 0.179083 1 U f -3
67 0.080730 1 U f -3 74 0.080268 1 U f -3
Vector 23 Occ=0.000000D+00 E=-1.458547D-01
MO Center= 4.3D-02, -1.2D-11, -1.1D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.527094 1 U f 1 66 0.408287 1 U f 3
71 0.246313 1 U f 1 78 0.238892 1 U f 1
73 0.190795 1 U f 3 80 0.185046 1 U f 3
52 -0.037191 1 U d 0
Vector 24 Occ=0.000000D+00 E=-1.355559D-01
MO Center= 4.1D-02, 4.1D-12, 4.2D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.662043 1 U f -2 68 0.311510 1 U f -2
75 0.309631 1 U f -2 51 0.039406 1 U d -1
Vector 25 Occ=0.000000D+00 E=-1.307454D-01
MO Center= 4.0D-01, 7.8D-11, 7.9D-11, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 0.865809 2 H s 7 -0.586693 1 U s
66 0.443363 1 U f 3 64 -0.343431 1 U f 1
80 0.255401 1 U f 3 90 -0.214980 2 H s
21 -0.210751 1 U px 73 0.203145 1 U f 3
78 -0.197834 1 U f 1 71 -0.157356 1 U f 1
Vector 26 Occ=0.000000D+00 E=-1.232047D-01
MO Center= 3.5D-02, -6.6D-11, 2.0D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.613872 1 U f -3 74 0.339601 1 U f -3
22 0.303878 1 U py 67 0.278767 1 U f -3
25 -0.265607 1 U py 62 -0.167240 1 U f -1
76 -0.095617 1 U f -1 19 -0.088506 1 U py
69 -0.075008 1 U f -1 28 -0.071524 1 U py
Vector 27 Occ=0.000000D+00 E=-1.232046D-01
MO Center= 3.5D-02, 9.0D-13, -6.7D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.508135 1 U f 2 63 -0.382885 1 U f 0
23 0.303926 1 U pz 79 0.283559 1 U f 2
26 -0.265655 1 U pz 72 0.230008 1 U f 2
77 -0.209926 1 U f 0 70 -0.174444 1 U f 0
20 -0.088521 1 U pz 29 -0.071536 1 U pz
Vector 28 Occ=0.000000D+00 E=-1.039985D-01
MO Center= 6.7D-02, 7.6D-12, -1.4D-10, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -1.367168 1 U pz 23 1.314888 1 U pz
29 -0.509173 1 U pz 11 0.328353 1 U pz
20 -0.302718 1 U pz 17 0.160906 1 U pz
65 -0.111976 1 U f 2 72 -0.084525 1 U f 2
63 0.075915 1 U f 0 14 -0.067633 1 U pz
Vector 29 Occ=0.000000D+00 E=-1.039973D-01
MO Center= 6.7D-02, -1.4D-10, 7.6D-12, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -1.367161 1 U py 22 1.314881 1 U py
28 -0.509187 1 U py 10 0.328352 1 U py
19 -0.302710 1 U py 16 0.160902 1 U py
60 -0.128566 1 U f -3 67 -0.099155 1 U f -3
74 0.068172 1 U f -3 13 -0.067632 1 U py
Vector 30 Occ=0.000000D+00 E=-8.712394D-02
MO Center= 2.8D-01, 2.0D-10, 2.0D-10, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.875048 1 U s 7 -1.259294 1 U s
5 -0.556948 1 U s 8 -0.559423 1 U s
4 -0.222491 1 U s 91 -0.160023 2 H s
90 0.152923 2 H s 1 0.140970 1 U s
49 -0.129355 1 U d 2 24 -0.117407 1 U px
Vector 31 Occ=0.000000D+00 E=-5.707746D-02
MO Center= 6.7D-01, -4.8D-11, -4.7D-11, r^2= 5.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.853541 1 U px 90 -0.848067 2 H s
6 0.649399 1 U s 91 0.608124 2 H s
7 -0.397288 1 U s 54 0.374766 1 U d 2
52 -0.216379 1 U d 0 5 -0.193713 1 U s
21 0.166272 1 U px 66 -0.124920 1 U f 3
Vector 32 Occ=0.000000D+00 E=-4.836461D-02
MO Center= -3.1D+00, 6.4D-11, 6.3D-11, r^2= 6.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.466311 1 U s 6 -1.236552 1 U s
91 -0.884766 2 H s 59 -0.649325 1 U d 2
90 0.615191 2 H s 54 -0.384353 1 U d 2
57 0.374938 1 U d 0 27 0.366421 1 U px
8 -0.343494 1 U s 5 0.315294 1 U s
Vector 33 Occ=0.000000D+00 E=-4.597069D-02
MO Center= -3.5D-01, 1.8D-09, 1.8D-09, r^2= 7.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.759143 1 U d 0 59 0.438354 1 U d 2
47 -0.421676 1 U d 0 52 0.375542 1 U d 0
49 -0.243464 1 U d 2 54 0.216839 1 U d 2
32 -0.190255 1 U d 0 34 -0.109847 1 U d 2
37 0.101474 1 U d 0 39 0.058587 1 U d 2
Vector 34 Occ=0.000000D+00 E=-4.538745D-02
MO Center= -3.8D-01, -6.2D-10, -6.2D-10, r^2= 8.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.895401 1 U d -1 46 -0.450360 1 U d -1
51 0.388463 1 U d -1 31 -0.203909 1 U d -1
36 0.109177 1 U d -1 82 -0.058285 1 U f -2
41 -0.035545 1 U d -1
Vector 35 Occ=0.000000D+00 E=-4.371594D-02
MO Center= -3.7D+00, 2.8D-10, -9.8D-10, r^2= 6.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.766745 1 U d 1 26 -0.650532 1 U pz
23 0.593000 1 U pz 29 0.532106 1 U pz
11 0.145474 1 U pz 20 -0.127695 1 U pz
48 -0.121208 1 U d 1 53 0.080268 1 U d 1
17 0.067280 1 U pz 86 0.067055 1 U f 2
Vector 36 Occ=0.000000D+00 E=-4.371580D-02
MO Center= -3.7D+00, -9.7D-10, 2.8D-10, r^2= 6.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.766823 1 U d -2 25 0.650445 1 U py
22 -0.592920 1 U py 28 -0.532015 1 U py
10 -0.145455 1 U py 19 0.127675 1 U py
45 -0.121219 1 U d -2 81 -0.082032 1 U f -3
50 0.080275 1 U d -2 16 -0.067269 1 U py
Vector 37 Occ=0.000000D+00 E=-4.180281D-02
MO Center= 3.0D+00, 4.4D-10, -1.1D-09, r^2= 6.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -0.784010 1 U pz 23 0.715235 1 U pz
29 0.678739 1 U pz 58 -0.613122 1 U d 1
11 0.174122 1 U pz 20 -0.158486 1 U pz
48 0.100534 1 U d 1 17 0.083271 1 U pz
53 -0.061841 1 U d 1 79 0.048601 1 U f 2
Vector 38 Occ=0.000000D+00 E=-4.180260D-02
MO Center= 3.0D+00, -1.1D-09, 4.5D-10, r^2= 6.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -0.784107 1 U py 22 0.715323 1 U py
28 0.678802 1 U py 55 0.613025 1 U d -2
10 0.174145 1 U py 19 -0.158501 1 U py
45 -0.100519 1 U d -2 16 0.083279 1 U py
50 0.061832 1 U d -2 74 0.060464 1 U f -3
Vector 39 Occ=0.000000D+00 E=-3.579671D-02
MO Center= -5.1D-01, 2.3D-10, 2.3D-10, r^2= 6.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 -2.491708 1 U s 6 2.275903 1 U s
8 1.106138 1 U s 5 -0.574115 1 U s
59 -0.381047 1 U d 2 57 0.220029 1 U d 0
54 0.206930 1 U d 2 91 0.185491 2 H s
49 -0.160764 1 U d 2 4 -0.154837 1 U s
Vector 40 Occ=0.000000D+00 E=-2.879474D-02
MO Center= 5.1D-02, -9.3D-11, -2.2D-10, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.888064 1 U f -1 81 0.459075 1 U f -3
Vector 41 Occ=0.000000D+00 E=-2.879473D-02
MO Center= 5.0D-02, -2.1D-10, -9.6D-11, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.905998 1 U f 0 86 0.422589 1 U f 2
Vector 42 Occ=0.000000D+00 E=-2.878254D-02
MO Center= 7.3D-01, 9.3D-11, 9.6D-11, r^2= 1.2D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.785732 1 U f 3 85 -0.606632 1 U f 1
7 -0.167598 1 U s 6 0.165624 1 U s
8 0.107649 1 U s 91 -0.073958 2 H s
59 -0.061085 1 U d 2 90 0.048524 2 H s
5 -0.039901 1 U s 57 0.035205 1 U d 0
Vector 43 Occ=0.000000D+00 E=-2.877875D-02
MO Center= 7.1D-01, -5.6D-10, -5.6D-11, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.884243 1 U f -3 83 -0.458957 1 U f -1
55 0.077349 1 U d -2 25 0.040210 1 U py
22 -0.036813 1 U py 28 -0.029333 1 U py
Vector 44 Occ=0.000000D+00 E=-2.877873D-02
MO Center= 7.1D-01, -5.4D-11, -5.7D-10, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.903559 1 U f 2 84 -0.419645 1 U f 0
58 -0.077381 1 U d 1 26 0.040225 1 U pz
23 -0.036827 1 U pz 29 -0.029345 1 U pz
Vector 45 Occ=0.000000D+00 E=-2.876814D-02
MO Center= 2.8D-01, 4.5D-10, 4.5D-10, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.789881 1 U f 1 87 0.609856 1 U f 3
47 0.048876 1 U d 0 52 -0.048054 1 U d 0
57 -0.030078 1 U d 0 49 0.028222 1 U d 2
54 -0.027717 1 U d 2
Vector 46 Occ=0.000000D+00 E=-2.876720D-02
MO Center= 3.4D-01, 2.2D-10, 2.3D-10, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.998003 1 U f -2 46 -0.047117 1 U d -1
51 0.044805 1 U d -1 56 0.042948 1 U d -1
Vector 47 Occ=0.000000D+00 E=-1.999999D-02
MO Center= 4.0D+00, -3.2D-11, -3.2D-11, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.201092 2 H s 90 -1.615185 2 H s
54 0.706392 1 U d 2 7 -0.698175 1 U s
27 -0.538386 1 U px 8 -0.487531 1 U s
59 -0.437938 1 U d 2 52 -0.408088 1 U d 0
6 0.364716 1 U s 57 0.252971 1 U d 0
Vector 48 Occ=0.000000D+00 E=-1.848853D-02
MO Center= 1.2D-01, 1.4D-10, 1.4D-10, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -0.895786 1 U d 0 47 0.856956 1 U d 0
54 -0.517394 1 U d 2 49 0.494820 1 U d 2
57 0.423574 1 U d 0 32 0.375287 1 U d 0
59 0.244675 1 U d 2 34 0.216696 1 U d 2
37 -0.203366 1 U d 0 39 -0.117424 1 U d 2
Vector 49 Occ=0.000000D+00 E=-1.623734D-02
MO Center= 7.7D-02, -8.7D-11, -8.7D-11, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -1.046087 1 U d -1 46 1.016855 1 U d -1
56 0.453158 1 U d -1 31 0.445731 1 U d -1
36 -0.242666 1 U d -1 41 0.073073 1 U d -1
Vector 50 Occ=0.000000D+00 E= 3.610235D-02
MO Center= -1.2D-02, 7.6D-13, -6.2D-10, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.168944 1 U d 1 48 -1.055952 1 U d 1
33 -0.447724 1 U d 1 38 0.240044 1 U d 1
58 -0.196759 1 U d 1 43 -0.076328 1 U d 1
26 -0.056135 1 U pz 97 0.041783 2 H pz
23 0.039170 1 U pz
Vector 51 Occ=0.000000D+00 E= 3.610295D-02
MO Center= -1.2D-02, -6.2D-10, 1.6D-13, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.168946 1 U d -2 45 -1.055949 1 U d -2
30 -0.447722 1 U d -2 35 0.240042 1 U d -2
55 -0.196758 1 U d -2 40 -0.076328 1 U d -2
25 0.056137 1 U py 96 -0.041782 2 H py
22 -0.039171 1 U py
Vector 52 Occ=0.000000D+00 E= 4.112443D-02
MO Center= -2.6D-01, 6.4D-10, 6.3D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.705260 1 U s 91 -1.539631 2 H s
6 -1.172233 1 U s 49 -0.864126 1 U d 2
90 0.836609 2 H s 54 0.700811 1 U d 2
47 0.498894 1 U d 0 52 -0.404601 1 U d 0
34 -0.355616 1 U d 2 5 0.345117 1 U s
Vector 53 Occ=0.000000D+00 E= 1.609491D-01
MO Center= 3.9D-01, -2.9D-12, -2.9D-12, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.854458 1 U px 21 -1.405972 1 U px
90 -0.876219 2 H s 54 0.470710 1 U d 2
6 0.458044 1 U s 7 0.442372 1 U s
80 0.387369 1 U f 3 9 -0.310428 1 U px
18 0.304045 1 U px 78 -0.300058 1 U f 1
Vector 54 Occ=0.000000D+00 E= 2.106273D-01
MO Center= 1.5D-02, -1.1D-13, -2.6D-13, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.041797 1 U f -1 62 -0.358379 1 U f -1
69 -0.356159 1 U f -1 74 0.266062 1 U f -3
67 -0.089686 1 U f -3 60 -0.088926 1 U f -3
Vector 55 Occ=0.000000D+00 E= 2.106273D-01
MO Center= 1.5D-02, -2.1D-13, -1.6D-13, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.848329 1 U f 0 79 0.660656 1 U f 2
63 -0.289771 1 U f 0 70 -0.289013 1 U f 0
65 -0.228857 1 U f 2 72 -0.226637 1 U f 2
Vector 56 Occ=0.000000D+00 E= 2.767458D-01
MO Center= 1.8D-01, -6.0D-13, -6.3D-11, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.777490 1 U f 2 77 -0.608222 1 U f 0
65 -0.310047 1 U f 2 72 -0.273917 1 U f 2
63 0.240139 1 U f 0 70 0.213478 1 U f 0
26 0.138638 1 U pz 97 0.118548 2 H pz
23 -0.109496 1 U pz 48 0.053071 1 U d 1
Vector 57 Occ=0.000000D+00 E= 2.767468D-01
MO Center= 1.8D-01, -6.3D-11, -6.6D-13, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.956964 1 U f -3 60 -0.379714 1 U f -3
67 -0.336511 1 U f -3 76 -0.242165 1 U f -1
25 0.138629 1 U py 96 0.118550 2 H py
22 -0.109490 1 U py 62 0.098046 1 U f -1
69 0.085811 1 U f -1 45 -0.053070 1 U d -2
Vector 58 Occ=0.000000D+00 E= 2.784324D-01
MO Center= 4.0D-02, 3.4D-12, 3.4D-12, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.843017 1 U f 1 80 0.652985 1 U f 3
64 -0.300800 1 U f 1 71 -0.270163 1 U f 1
66 -0.232998 1 U f 3 73 -0.209264 1 U f 3
52 -0.028838 1 U d 0
Vector 59 Occ=0.000000D+00 E= 2.810816D-01
MO Center= 4.0D-02, 1.3D-13, 1.4D-13, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.066694 1 U f -2 61 -0.381677 1 U f -2
68 -0.350440 1 U f -2 51 0.033848 1 U d -1
Vector 60 Occ=0.000000D+00 E= 3.052235D-01
MO Center= 2.1D+00, 5.4D-11, 5.4D-11, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 4.098255 2 H s 91 -2.074734 2 H s
24 -1.726831 1 U px 6 -1.271453 1 U s
89 -1.075425 2 H s 21 0.808857 1 U px
7 0.707613 1 U s 54 -0.644943 1 U d 2
52 0.372358 1 U d 0 80 0.359781 1 U f 3
Vector 61 Occ=0.000000D+00 E= 4.575541D-01
MO Center= 5.4D-02, -4.8D-13, -4.6D-13, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.134436 1 U px 89 -1.948322 2 H s
6 1.482419 1 U s 21 -1.299319 1 U px
80 -1.148370 1 U f 3 78 0.889517 1 U f 1
5 -0.693517 1 U s 54 0.526239 1 U d 2
49 0.502237 1 U d 2 95 0.344852 2 H px
Vector 62 Occ=0.000000D+00 E= 6.844409D-01
MO Center= 1.5D+00, 6.3D-14, 8.5D-12, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.297536 2 H pz 79 -0.585918 1 U f 2
26 -0.479236 1 U pz 77 0.454616 1 U f 0
53 0.365544 1 U d 1 23 0.285634 1 U pz
43 0.274516 1 U d 1 38 0.114876 1 U d 1
72 0.108314 1 U f 2 70 -0.084519 1 U f 0
Vector 63 Occ=0.000000D+00 E= 6.844410D-01
MO Center= 1.5D+00, 8.5D-12, 8.7D-14, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.297536 2 H py 74 -0.718207 1 U f -3
25 -0.479235 1 U py 50 -0.365545 1 U d -2
22 0.285634 1 U py 40 -0.274514 1 U d -2
76 0.184813 1 U f -1 67 0.133146 1 U f -3
35 -0.114875 1 U d -2 93 -0.077877 2 H py
Vector 64 Occ=0.000000D+00 E= 8.114725D-01
MO Center= 4.9D-01, 1.5D-11, 1.5D-11, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.347746 1 U s 6 -4.213488 1 U s
4 -3.861334 1 U s 90 2.205570 2 H s
24 -2.069476 1 U px 7 2.009042 1 U s
95 -1.270154 2 H px 49 -0.962509 1 U d 2
91 -0.959208 2 H s 2 -0.800597 1 U s
Vector 65 Occ=0.000000D+00 E= 8.931224D-01
MO Center= 1.6D-02, -9.1D-13, -9.3D-13, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.696500 1 U d 0 47 -1.589754 1 U d 0
37 1.044572 1 U d 0 44 0.979437 1 U d 2
49 -0.917795 1 U d 2 39 0.603057 1 U d 2
52 0.566434 1 U d 0 32 -0.463128 1 U d 0
54 0.327025 1 U d 2 34 -0.267372 1 U d 2
Vector 66 Occ=0.000000D+00 E= 8.957492D-01
MO Center= 1.6D-02, -5.6D-12, -5.6D-12, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.962087 1 U d -1 46 -1.832951 1 U d -1
36 1.217342 1 U d -1 51 0.652727 1 U d -1
31 -0.543916 1 U d -1 56 -0.034722 1 U d -1
Vector 67 Occ=0.000000D+00 E= 9.674266D-01
MO Center= 1.7D-01, -2.9D-13, -1.5D-11, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.953088 1 U d 1 48 -1.889918 1 U d 1
38 1.200315 1 U d 1 53 0.578265 1 U d 1
33 -0.540027 1 U d 1 97 -0.359582 2 H pz
79 0.148932 1 U f 2 77 -0.115290 1 U f 0
26 0.112439 1 U pz 20 -0.058620 1 U pz
Vector 68 Occ=0.000000D+00 E= 9.674267D-01
MO Center= 1.7D-01, -1.5D-11, -4.7D-13, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.953088 1 U d -2 45 -1.889918 1 U d -2
35 1.200314 1 U d -2 50 0.578266 1 U d -2
30 -0.540026 1 U d -2 96 0.359581 2 H py
74 -0.182346 1 U f -3 25 -0.112439 1 U py
19 0.058620 1 U py 76 0.047140 1 U f -1
Vector 69 Occ=0.000000D+00 E= 9.973508D-01
MO Center= 9.5D-02, 6.9D-12, 6.9D-12, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -1.944404 1 U d 2 44 1.805873 1 U d 2
39 1.156323 1 U d 2 47 1.122572 1 U d 0
42 -1.042590 1 U d 0 89 0.996587 2 H s
37 -0.667586 1 U d 0 6 -0.638441 1 U s
24 -0.626494 1 U px 34 -0.568011 1 U d 2
Vector 70 Occ=0.000000D+00 E= 1.113157D+00
MO Center= 1.2D+00, -1.2D-11, -1.2D-11, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.137082 1 U s 24 -2.727698 1 U px
5 -2.691126 1 U s 90 2.409564 2 H s
95 -1.821897 2 H px 49 -1.397439 1 U d 2
21 1.175841 1 U px 6 -0.903295 1 U s
89 0.823761 2 H s 47 0.806803 1 U d 0
Vector 71 Occ=0.000000D+00 E= 1.500959D+00
MO Center= 1.8D-02, -1.2D-13, -7.5D-13, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.411207 1 U pz 23 -3.661798 1 U pz
17 -1.826193 1 U pz 26 1.282626 1 U pz
11 0.295985 1 U pz 72 0.131927 1 U f 2
70 -0.123130 1 U f 0 65 -0.091441 1 U f 2
63 0.082634 1 U f 0 97 -0.055228 2 H pz
Vector 72 Occ=0.000000D+00 E= 1.500960D+00
MO Center= 1.8D-02, -7.0D-13, -1.3D-13, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 4.411210 1 U py 22 -3.661802 1 U py
16 -1.826195 1 U py 25 1.282629 1 U py
10 0.295985 1 U py 67 0.178128 1 U f -3
60 -0.121321 1 U f -3 96 -0.055227 2 H py
28 -0.042281 1 U py 74 -0.036698 1 U f -3
Vector 73 Occ=0.000000D+00 E= 1.667334D+00
MO Center= 1.5D-02, -1.2D-12, -1.3D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.089661 1 U f 0 72 0.830383 1 U f 2
63 -0.716096 1 U f 0 65 -0.545628 1 U f 2
77 -0.477791 1 U f 0 79 -0.362971 1 U f 2
20 0.058964 1 U pz 23 -0.048108 1 U pz
17 -0.026201 1 U pz
Vector 74 Occ=0.000000D+00 E= 1.667334D+00
MO Center= 1.5D-02, -1.2D-12, -1.2D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.323759 1 U f -1 62 -0.869877 1 U f -1
76 -0.579542 1 U f -1 67 0.352932 1 U f -3
60 -0.231985 1 U f -3 74 -0.155446 1 U f -3
19 -0.058940 1 U py 22 0.048087 1 U py
16 0.026191 1 U py
Vector 75 Occ=0.000000D+00 E= 1.676545D+00
MO Center= 7.4D-02, -7.0D-12, -7.0D-12, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 3.992324 1 U px 21 -3.650533 1 U px
24 1.927669 1 U px 15 -1.615318 1 U px
90 -0.726103 2 H s 73 -0.545968 1 U f 3
6 0.487161 1 U s 71 0.422903 1 U f 1
66 0.364590 1 U f 3 64 -0.282409 1 U f 1
Vector 76 Occ=0.000000D+00 E= 1.713332D+00
MO Center= 1.9D-02, 3.3D-13, 3.1D-13, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.086061 1 U f 1 73 0.841254 1 U f 3
64 -0.710864 1 U f 1 66 -0.550630 1 U f 3
78 -0.490831 1 U f 1 80 -0.380196 1 U f 3
Vector 77 Occ=0.000000D+00 E= 1.720986D+00
MO Center= 1.9D-02, -7.6D-13, -7.7D-13, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.371585 1 U f -2 61 -0.902206 1 U f -2
75 -0.616597 1 U f -2
Vector 78 Occ=0.000000D+00 E= 1.741451D+00
MO Center= 4.1D-03, 2.3D-11, 1.4D-13, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.324931 1 U f -3 60 -0.865343 1 U f -3
74 -0.648954 1 U f -3 19 -0.631375 1 U py
22 0.563360 1 U py 69 -0.355591 1 U f -1
16 0.264615 1 U py 25 -0.239838 1 U py
62 0.231996 1 U f -1 76 0.173652 1 U f -1
Vector 79 Occ=0.000000D+00 E= 1.741451D+00
MO Center= 4.1D-03, 8.9D-13, 2.4D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.092482 1 U f 2 70 -0.829680 1 U f 0
65 -0.713328 1 U f 2 20 -0.631384 1 U pz
23 0.563368 1 U pz 63 0.542036 1 U f 0
79 -0.534690 1 U f 2 77 0.406695 1 U f 0
17 0.264619 1 U pz 26 -0.239842 1 U pz
Vector 80 Occ=0.000000D+00 E= 1.850024D+00
MO Center= 3.4D-01, -2.2D-11, -2.2D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 2.310315 1 U px 21 -2.085729 1 U px
73 0.942472 1 U f 3 15 -0.918262 1 U px
71 -0.730031 1 U f 1 24 0.683282 1 U px
66 -0.579480 1 U f 3 95 -0.560774 2 H px
5 -0.526711 1 U s 89 -0.528191 2 H s
Vector 81 Occ=0.000000D+00 E= 2.440591D+00
MO Center= 1.7D+00, -2.7D-12, -2.7D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.035374 2 H s 88 -1.644825 2 H s
90 -1.158446 2 H s 18 1.017947 1 U px
95 -0.828718 2 H px 49 -0.823022 1 U d 2
4 0.795010 1 U s 21 -0.694798 1 U px
24 -0.624499 1 U px 5 -0.556007 1 U s
Vector 82 Occ=0.000000D+00 E= 3.599522D+00
MO Center= 2.0D+00, -3.8D-13, 2.3D-13, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.258490 2 H py 96 -0.850829 2 H py
74 0.194010 1 U f -3 25 0.187359 1 U py
22 -0.141391 1 U py 50 0.123784 1 U d -2
45 0.088441 1 U d -2 19 0.060781 1 U py
67 -0.049951 1 U f -3 76 -0.050132 1 U f -1
Vector 83 Occ=0.000000D+00 E= 3.599522D+00
MO Center= 2.0D+00, 2.3D-13, -3.8D-13, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.258490 2 H pz 97 -0.850829 2 H pz
26 0.187359 1 U pz 79 0.158439 1 U f 2
23 -0.141391 1 U pz 53 -0.123784 1 U d 1
77 -0.122679 1 U f 0 48 -0.088441 1 U d 1
20 0.060781 1 U pz 11 0.045634 1 U pz
Vector 84 Occ=0.000000D+00 E= 3.822645D+00
MO Center= 1.9D+00, 4.3D-11, 4.3D-11, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.525881 1 U d 2 95 1.496602 2 H px
24 1.409434 1 U px 34 -1.410795 1 U d 2
92 -1.326521 2 H px 90 -1.287662 2 H s
6 1.230122 1 U s 37 -0.880970 1 U d 0
32 0.814525 1 U d 0 89 -0.575624 2 H s
Vector 85 Occ=0.000000D+00 E= 4.588857D+00
MO Center= 1.5D-02, -1.0D-12, -1.0D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -10.200861 1 U d 0 32 9.442522 1 U d 0
39 -5.889355 1 U d 2 34 5.451536 1 U d 2
42 -2.137492 1 U d 0 44 -1.234057 1 U d 2
47 0.932119 1 U d 0 49 0.538148 1 U d 2
52 -0.263780 1 U d 0 54 -0.152291 1 U d 2
Vector 86 Occ=0.000000D+00 E= 4.599399D+00
MO Center= 1.5D-02, -9.8D-13, -9.9D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -11.778002 1 U d -1 31 10.902653 1 U d -1
41 -2.466206 1 U d -1 46 1.074389 1 U d -1
51 -0.304044 1 U d -1
Vector 87 Occ=0.000000D+00 E= 4.664650D+00
MO Center= 2.3D-02, -8.7D-11, 6.5D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -11.803289 1 U d -2 30 10.922498 1 U d -2
40 -2.485134 1 U d -2 45 1.102270 1 U d -2
50 -0.296471 1 U d -2 38 -0.091118 1 U d 1
33 0.084319 1 U d 1 96 -0.057563 2 H py
74 0.034870 1 U f -3 22 -0.025087 1 U py
Vector 88 Occ=0.000000D+00 E= 4.664650D+00
MO Center= 2.3D-02, -7.1D-13, -8.9D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -11.803289 1 U d 1 33 10.922498 1 U d 1
43 -2.485133 1 U d 1 48 1.102270 1 U d 1
53 -0.296471 1 U d 1 35 0.091118 1 U d -2
30 -0.084319 1 U d -2 97 0.057563 2 H pz
79 -0.028486 1 U f 2 23 0.025087 1 U pz
Vector 89 Occ=0.000000D+00 E= 4.719980D+00
MO Center= 7.0D-02, 3.6D-11, 3.6D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -10.188965 1 U d 2 34 9.421591 1 U d 2
37 5.882485 1 U d 0 32 -5.439450 1 U d 0
44 -2.187477 1 U d 2 42 1.262916 1 U d 0
49 1.113426 1 U d 2 47 -0.642826 1 U d 0
6 0.372751 1 U s 24 0.341650 1 U px
Vector 90 Occ=0.000000D+00 E= 6.764556D+00
MO Center= 1.5D-02, -4.4D-14, 1.6D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 6.699189 1 U pz 11 6.238731 1 U pz
20 -5.847570 1 U pz 14 -3.154798 1 U pz
23 2.493981 1 U pz 26 -0.658705 1 U pz
97 0.031666 2 H pz 38 -0.026619 1 U d 1
Vector 91 Occ=0.000000D+00 E= 6.764557D+00
MO Center= 1.5D-02, 1.6D-11, -4.6D-16, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.699189 1 U py 10 6.238731 1 U py
19 -5.847569 1 U py 13 -3.154799 1 U py
22 2.493981 1 U py 25 -0.658706 1 U py
96 0.031666 2 H py 35 0.026619 1 U d -2
Vector 92 Occ=0.000000D+00 E= 6.998741D+00
MO Center= 2.7D-02, -6.0D-12, -6.0D-12, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.883810 1 U px 9 6.349596 1 U px
18 -6.247999 1 U px 12 -3.250712 1 U px
21 2.979627 1 U px 24 -1.147644 1 U px
90 0.535609 2 H s 6 -0.260892 1 U s
54 -0.180014 1 U d 2 5 0.133784 1 U s
Vector 93 Occ=0.000000D+00 E= 2.783745D+01
MO Center= 1.5D-02, -1.8D-15, -1.2D-12, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.147271 1 U pz 17 6.867455 1 U pz
11 -6.157878 1 U pz 20 -4.172268 1 U pz
23 1.513864 1 U pz 26 -0.391184 1 U pz
Vector 94 Occ=0.000000D+00 E= 2.783745D+01
MO Center= 1.5D-02, -1.2D-12, -4.9D-15, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.147271 1 U py 16 6.867455 1 U py
10 -6.157878 1 U py 19 -4.172268 1 U py
22 1.513864 1 U py 25 -0.391184 1 U py
Vector 95 Occ=0.000000D+00 E= 2.812878D+01
MO Center= 1.7D-02, 2.8D-13, 2.8D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.123407 1 U px 15 7.098742 1 U px
9 -6.053545 1 U px 18 -4.479722 1 U px
21 1.809922 1 U px 24 -0.658723 1 U px
90 0.290081 2 H s 6 -0.130641 1 U s
54 -0.104757 1 U d 2 5 0.075179 1 U s
Vector 96 Occ=0.000000D+00 E= 8.713947D+01
MO Center= 1.5D-02, -2.2D-14, -2.2D-14, r^2= 7.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 4.064341 1 U s 1 -2.185722 1 U s
2 1.480953 1 U s 4 -1.091590 1 U s
5 0.728792 1 U s 6 -0.241344 1 U s
7 0.135131 1 U s 89 -0.059212 2 H s
95 0.055885 2 H px 24 0.044286 1 U px
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 6 7 8 5 9 10
overlap 1.000 1.000 1.000 1.000 1.000 0.991 0.991 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 12 11 13 14 24 27 26 15 16 17
overlap 1.000 1.000 1.000 0.977 0.983 0.944 0.944 0.939 0.970 0.962
alpha 21 22 23 24 25 26 27 28 29 30
beta 18 19 21 22 20 23 25 30 28 29
overlap 0.961 0.961 0.967 0.967 0.742 0.998 0.726 0.935 0.916 0.916
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 36 35 37 38 41 40
overlap 0.933 0.834 0.948 0.934 0.834 0.833 0.787 0.787 0.977 0.977
alpha 41 42 43 44 45 46 47 48 49 50
beta 46 45 42 43 44 47 39 52 49 48
overlap 0.999 0.998 0.997 0.967 0.967 0.768 0.603 0.855 0.915 0.907
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 50 53 56 57 59 54 55 58 60
overlap 0.984 0.984 0.961 0.976 0.976 0.985 0.993 0.993 0.997 0.994
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 63 62 64 66 65 68 67 69 70
overlap 0.995 0.998 0.998 0.999 0.997 0.998 0.998 0.998 0.987 0.988
alpha 71 72 73 74 75 76 77 78 79 80
beta 72 71 75 77 74 73 79 78 76 80
overlap 0.998 0.998 0.999 0.999 0.960 0.960 0.958 0.958 1.000 0.998
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 86 85 88 87 89 91
overlap 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 91 92 93 94 95 96
beta 90 92 94 93 95 96
overlap 1.000 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 6.0062 (Exact = 6.0000)
center of mass
--------------
x = 0.04376448 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 13.726738119328 0.000000000000
0.000000000000 0.000000000000 13.726738119328
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -18.000000 -14.000000 33.000000
1 1 0 0 -1.019743 -2.691017 -2.956788 4.628061
1 0 1 0 0.000000 0.000000 -0.000000 0.000000
1 0 0 1 0.000000 0.000000 -0.000000 0.000000
2 2 0 0 -27.953068 -23.548743 -18.316728 13.912403
2 1 1 0 -0.000000 -0.000000 0.000000 0.000000
2 1 0 1 -0.000000 -0.000000 0.000000 0.000000
2 0 2 0 -24.244093 -15.858511 -8.385582 0.000000
2 0 1 1 0.000000 0.000000 0.000000 0.000000
2 0 0 2 -24.244481 -15.858905 -8.385577 0.000000
Line search:
step= 1.00 grad=-1.7D-07 hess=-1.3D-06 energy= -476.984705 mode=accept
new step= 1.00 predicted energy= -476.984705
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 3
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 U 92.0000 0.01490848 0.00000000 0.00000000
2 H 1.0000 1.97199335 0.00000000 0.00000000
Atomic Mass
-----------
U 238.050800
H 1.007825
Effective nuclear repulsion energy (a.u.) 24.8759302765
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
6.3184371046 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=H1U1 charge=1 mult=5
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
H 6-311++G(2d,2p) 6 10 4s2p
U stuttgart rsc 1997 25 87 8s7p6d4f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 32
Alpha electrons : 18
Beta electrons : 14
Charge : 1
Spin multiplicity: 5
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 97
number of shells: 31
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
U 1.75 123 25.0 590
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 168
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 : 2.95144E-06
Largest S eigenvalue : 2.95144E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
2.95D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=m06-2x formula=H1U1 charge=1 mult=5
Time after variat. SCF: 348.7
Time prior to 1st pass: 348.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62235206
Stack Space remaining (MW): 62.26 62258292
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -476.9847053229 -4.86D+02 1.11D-05 2.28D-07 355.4
1.21D-06 5.28D-08
d= 0,ls=0.0,diis 2 -476.9847060265 -7.04D-07 7.54D-07 2.53D-07 362.1
8.71D-08 5.55D-08
Total DFT energy = -476.984706026533
One electron energy = -832.156773263338
Coulomb energy = 375.455149920339
Exchange-Corr. energy = -28.935580171005
Nuclear repulsion energy = 8.652497487472
Numeric. integr. density = 31.999986688651
Total iterative time = 13.3s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.244814D+01
MO Center= 1.5D-02, 2.1D-14, 2.1D-14, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.983059 1 U s 2 -0.063532 1 U s
1 -0.052487 1 U s
Vector 2 Occ=1.000000D+00 E=-7.881688D+00
MO Center= 1.5D-02, 8.0D-14, 2.6D-13, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.605255 1 U pz 17 -0.361528 1 U pz
20 -0.072141 1 U pz
Vector 3 Occ=1.000000D+00 E=-7.881687D+00
MO Center= 1.5D-02, 2.6D-13, 8.1D-14, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.605255 1 U py 16 -0.361528 1 U py
19 -0.072141 1 U py
Vector 4 Occ=1.000000D+00 E=-7.835450D+00
MO Center= 1.5D-02, 5.3D-14, 5.3D-14, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.603683 1 U px 15 -0.362176 1 U px
18 -0.068998 1 U px
Vector 5 Occ=1.000000D+00 E=-4.205271D+00
MO Center= 1.5D-02, -5.0D-14, -5.0D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.028685 1 U d -1 31 -0.046501 1 U d -1
41 -0.033385 1 U d -1
Vector 6 Occ=1.000000D+00 E=-4.193702D+00
MO Center= 1.5D-02, 1.2D-13, 2.1D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.019938 1 U d 1 33 -0.037862 1 U d 1
43 -0.033496 1 U d 1
Vector 7 Occ=1.000000D+00 E=-4.193702D+00
MO Center= 1.5D-02, 2.1D-13, 1.2D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.019938 1 U d -2 30 -0.037863 1 U d -2
40 -0.033496 1 U d -2
Vector 8 Occ=1.000000D+00 E=-4.189896D+00
MO Center= 1.5D-02, 1.4D-13, 1.4D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.887785 1 U d 0 39 0.512621 1 U d 2
32 -0.035217 1 U d 0
Vector 9 Occ=1.000000D+00 E=-4.184176D+00
MO Center= 1.5D-02, 6.0D-14, 6.2D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.883845 1 U d 2 37 -0.510347 1 U d 0
34 -0.033092 1 U d 2 4 0.028213 1 U s
44 -0.027521 1 U d 2
Vector 10 Occ=1.000000D+00 E=-2.244313D+00
MO Center= 1.2D-02, 1.2D-12, 1.2D-12, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.052801 1 U s 1 -0.558993 1 U s
2 0.527210 1 U s 5 0.457862 1 U s
3 -0.060567 1 U s 34 -0.038131 1 U d 2
Vector 11 Occ=1.000000D+00 E=-1.251353D+00
MO Center= 1.0D-02, 6.8D-12, -4.2D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.665205 1 U pz 11 0.478823 1 U pz
20 0.472524 1 U pz 17 -0.262960 1 U pz
26 0.146429 1 U pz
Vector 12 Occ=1.000000D+00 E=-1.251353D+00
MO Center= 1.0D-02, -4.2D-12, 6.8D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.665208 1 U py 10 0.478823 1 U py
19 0.472523 1 U py 16 -0.262960 1 U py
25 0.146426 1 U py
Vector 13 Occ=1.000000D+00 E=-1.217625D+00
MO Center= 3.8D-02, 9.9D-13, 9.8D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.666768 1 U px 9 0.467965 1 U px
18 0.445019 1 U px 15 -0.253166 1 U px
24 0.142554 1 U px 89 0.037556 2 H s
88 0.025609 2 H s
Vector 14 Occ=1.000000D+00 E=-5.238104D-01
MO Center= 1.4D+00, 1.6D-11, 1.6D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.359912 1 U s 89 0.301433 2 H s
4 -0.279142 1 U s 90 0.226784 2 H s
49 0.217969 1 U d 2 88 0.185125 2 H s
21 -0.172837 1 U px 5 -0.151368 1 U s
47 -0.125848 1 U d 0 44 0.122823 1 U d 2
Vector 15 Occ=1.000000D+00 E=-4.993161D-01
MO Center= -1.1D-03, 2.5D-12, 2.6D-12, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.743228 1 U f -2 68 0.322717 1 U f -2
75 0.149380 1 U f -2
Vector 16 Occ=1.000000D+00 E=-4.943616D-01
MO Center= -5.8D-02, -7.4D-12, -5.8D-11, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.519313 1 U f 2 63 0.516362 1 U f 0
70 0.227265 1 U f 0 72 -0.228238 1 U f 2
77 0.113858 1 U f 0 79 -0.112532 1 U f 2
48 -0.063621 1 U d 1 43 -0.038340 1 U d 1
33 -0.037797 1 U d 1 26 -0.026834 1 U pz
Vector 17 Occ=1.000000D+00 E=-4.943615D-01
MO Center= -5.8D-02, -5.9D-11, -8.2D-12, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.726238 1 U f -3 67 0.319439 1 U f -3
74 0.158923 1 U f -3 62 -0.094311 1 U f -1
45 -0.063621 1 U d -2 69 -0.041251 1 U f -1
40 -0.038340 1 U d -2 30 -0.037796 1 U d -2
25 0.026840 1 U py
Vector 18 Occ=1.000000D+00 E=-4.064212D-01
MO Center= -2.0D-02, 2.6D-12, 2.8D-12, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.070580 1 U s 4 -0.515884 1 U s
5 -0.438487 1 U s 49 -0.242757 1 U d 2
1 0.234743 1 U s 2 -0.210591 1 U s
47 0.140177 1 U d 0 7 0.126019 1 U s
34 -0.104687 1 U d 2 54 -0.098287 1 U d 2
Vector 19 Occ=0.000000D+00 E=-2.414492D-01
MO Center= -1.6D-02, 9.6D-11, 9.7D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.476088 1 U d 0 52 0.336750 1 U d 0
49 0.274871 1 U d 2 32 0.246206 1 U d 0
42 0.201420 1 U d 0 54 0.194421 1 U d 2
34 0.142148 1 U d 2 44 0.116294 1 U d 2
Vector 20 Occ=0.000000D+00 E=-2.407195D-01
MO Center= 2.3D-02, 8.1D-11, 8.1D-11, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.536717 1 U d -1 51 0.383648 1 U d -1
31 0.290981 1 U d -1 41 0.257405 1 U d -1
Vector 21 Occ=0.000000D+00 E=-2.289821D-01
MO Center= 2.8D-02, 1.1D-11, -3.7D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.516654 1 U d -2 50 0.403152 1 U d -2
30 0.278324 1 U d -2 40 0.227184 1 U d -2
62 0.109293 1 U f -1 60 0.092964 1 U f -3
69 0.053391 1 U f -1 25 -0.045508 1 U py
22 0.041673 1 U py 76 0.038711 1 U f -1
Vector 22 Occ=0.000000D+00 E=-2.289799D-01
MO Center= 2.8D-02, -3.6D-11, 1.1D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.516657 1 U d 1 53 0.403159 1 U d 1
33 0.278325 1 U d 1 43 0.227188 1 U d 1
63 0.140396 1 U f 0 70 0.061142 1 U f 0
26 0.045501 1 U pz 23 -0.041668 1 U pz
77 0.035318 1 U f 0 65 0.029438 1 U f 2
Vector 23 Occ=0.000000D+00 E=-2.236416D-01
MO Center= 4.1D-02, 5.9D-12, -1.4D-10, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.495648 1 U f 2 63 0.477412 1 U f 0
72 0.234165 1 U f 2 70 0.228153 1 U f 0
77 0.154543 1 U f 0 79 0.151223 1 U f 2
48 -0.090242 1 U d 1 53 -0.072199 1 U d 1
26 0.055135 1 U pz 33 -0.049020 1 U d 1
Vector 24 Occ=0.000000D+00 E=-2.236413D-01
MO Center= 4.1D-02, -1.4D-10, 6.7D-12, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.684194 1 U f -1 69 0.324837 1 U f -1
76 0.214190 1 U f -1 45 -0.090274 1 U d -2
60 0.073868 1 U f -3 50 -0.072225 1 U d -2
25 -0.055126 1 U py 30 -0.049037 1 U d -2
40 -0.039969 1 U d -2 67 0.036957 1 U f -3
Vector 25 Occ=0.000000D+00 E=-1.992204D-01
MO Center= -6.9D-01, 7.6D-11, 7.6D-11, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.411581 1 U f 3 54 0.326821 1 U d 2
64 -0.318753 1 U f 1 7 0.298030 1 U s
90 -0.295571 2 H s 49 0.248210 1 U d 2
73 0.198645 1 U f 3 52 -0.188691 1 U d 0
91 -0.173313 2 H s 21 0.165176 1 U px
Vector 26 Occ=0.000000D+00 E=-1.954577D-01
MO Center= 3.7D-02, -2.4D-12, -1.8D-12, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.552844 1 U f 1 66 0.428192 1 U f 3
71 0.253168 1 U f 1 73 0.196084 1 U f 3
78 0.187742 1 U f 1 80 0.145416 1 U f 3
Vector 27 Occ=0.000000D+00 E=-1.779432D-01
MO Center= -6.4D-02, -7.7D-12, -7.9D-12, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.907972 1 U s 91 -0.782732 2 H s
21 0.456724 1 U px 90 -0.370426 2 H s
66 -0.296929 1 U f 3 54 0.273985 1 U d 2
24 -0.253072 1 U px 64 0.230007 1 U f 1
9 0.173501 1 U px 52 -0.158178 1 U d 0
Vector 28 Occ=0.000000D+00 E=-9.419913D-02
MO Center= -4.8D-01, 2.5D-10, 2.4D-10, r^2= 3.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.047308 1 U s 8 -0.900559 1 U s
7 -0.392758 1 U s 5 -0.297857 1 U s
91 -0.179115 2 H s 4 -0.162407 1 U s
27 0.108521 1 U px 1 0.088184 1 U s
2 -0.074668 1 U s 21 0.061763 1 U px
Vector 29 Occ=0.000000D+00 E=-9.202622D-02
MO Center= -2.6D-01, -6.1D-11, -1.0D-10, r^2= 4.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -0.928737 1 U pz 23 0.861040 1 U pz
29 -0.785055 1 U pz 11 0.229806 1 U pz
20 -0.118315 1 U pz 17 0.064971 1 U pz
58 -0.047686 1 U d 1 14 -0.043282 1 U pz
Vector 30 Occ=0.000000D+00 E=-9.202576D-02
MO Center= -2.6D-01, -1.1D-10, -6.1D-11, r^2= 4.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -0.928721 1 U py 22 0.861026 1 U py
28 -0.785063 1 U py 10 0.229802 1 U py
19 -0.118316 1 U py 16 0.064970 1 U py
55 0.047687 1 U d -2 13 -0.043281 1 U py
Vector 31 Occ=0.000000D+00 E=-6.575838D-02
MO Center= -7.7D-01, 7.3D-11, 7.3D-11, r^2= 6.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.905714 1 U px 90 -0.652346 2 H s
91 0.442333 2 H s 54 0.183805 1 U d 2
21 0.137508 1 U px 59 -0.120485 1 U d 2
6 0.114257 1 U s 52 -0.106119 1 U d 0
49 0.100255 1 U d 2 57 0.069562 1 U d 0
Vector 32 Occ=0.000000D+00 E=-4.931191D-02
MO Center= -9.2D-01, -6.5D-11, -6.5D-11, r^2= 8.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.795528 1 U d 2 91 0.651354 2 H s
90 -0.511291 2 H s 57 -0.459253 1 U d 0
54 0.186382 1 U d 2 7 -0.168822 1 U s
8 -0.125816 1 U s 52 -0.107605 1 U d 0
87 0.096546 1 U f 3 6 0.086582 1 U s
Vector 33 Occ=0.000000D+00 E=-4.862856D-02
MO Center= -6.3D-01, 3.3D-10, 3.3D-10, r^2= 9.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.989783 1 U d -1 82 -0.086571 1 U f -2
46 -0.081951 1 U d -1 51 0.057541 1 U d -1
31 -0.037350 1 U d -1
Vector 34 Occ=0.000000D+00 E=-4.860052D-02
MO Center= -6.3D-01, -1.5D-10, -1.5D-10, r^2= 9.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.857535 1 U d 0 59 0.495055 1 U d 2
47 -0.070981 1 U d 0 85 0.068809 1 U f 1
87 0.053293 1 U f 3 52 0.046605 1 U d 0
49 -0.040979 1 U d 2 32 -0.031497 1 U d 0
54 0.026898 1 U d 2
Vector 35 Occ=0.000000D+00 E=-4.782550D-02
MO Center= -1.4D+00, 2.7D-11, -5.5D-11, r^2= 9.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.979212 1 U d -2 25 0.213999 1 U py
22 -0.189910 1 U py 81 -0.116985 1 U f -3
45 -0.078346 1 U d -2 10 -0.049886 1 U py
50 0.046237 1 U d -2 28 -0.035795 1 U py
30 -0.035870 1 U d -2 83 0.030338 1 U f -1
Vector 36 Occ=0.000000D+00 E=-4.782547D-02
MO Center= -1.4D+00, -5.4D-11, 2.6D-11, r^2= 9.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.979211 1 U d 1 26 -0.214008 1 U pz
23 0.189918 1 U pz 86 0.095622 1 U f 2
48 -0.078345 1 U d 1 84 -0.073906 1 U f 0
11 0.049888 1 U pz 53 0.046236 1 U d 1
29 0.035801 1 U pz 33 -0.035870 1 U d 1
Vector 37 Occ=0.000000D+00 E=-3.546967D-02
MO Center= 3.9D-01, -2.1D-10, 1.2D-10, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.404848 1 U pz 23 -1.235015 1 U pz
29 -0.622318 1 U pz 11 -0.320963 1 U pz
20 0.168722 1 U pz 58 0.102197 1 U d 1
17 -0.092151 1 U pz 86 0.083906 1 U f 2
84 -0.065767 1 U f 0 14 0.061965 1 U pz
Vector 38 Occ=0.000000D+00 E=-3.546898D-02
MO Center= 3.9D-01, 1.2D-10, -2.2D-10, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.404860 1 U py 22 -1.235027 1 U py
28 -0.622307 1 U py 10 -0.320965 1 U py
19 0.168726 1 U py 81 0.103393 1 U f -3
55 -0.102187 1 U d -2 16 -0.092152 1 U py
13 0.061966 1 U py 74 -0.029827 1 U f -3
Vector 39 Occ=0.000000D+00 E=-3.165273D-02
MO Center= 1.5D-02, -7.4D-11, -7.5D-11, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.795655 1 U f 0 86 0.605657 1 U f 2
Vector 40 Occ=0.000000D+00 E=-3.165273D-02
MO Center= 1.5D-02, -7.5D-11, -7.5D-11, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.966047 1 U f -1 81 0.258145 1 U f -3
Vector 41 Occ=0.000000D+00 E=-3.116640D-02
MO Center= 6.6D-01, -7.8D-11, -7.8D-11, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.996200 1 U f -2 56 0.085942 1 U d -1
Vector 42 Occ=0.000000D+00 E=-3.115133D-02
MO Center= 6.6D-01, -8.4D-11, -8.4D-11, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.787508 1 U f 1 87 0.610053 1 U f 3
57 -0.074860 1 U d 0 59 -0.043225 1 U d 2
Vector 43 Occ=0.000000D+00 E=-3.080605D-02
MO Center= 9.7D-01, 6.0D-12, 5.9D-12, r^2= 1.2D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.783028 1 U f 3 85 -0.606583 1 U f 1
91 -0.158172 2 H s 90 0.112679 2 H s
59 -0.079744 1 U d 2 8 0.057132 1 U s
6 0.055309 1 U s 57 0.046044 1 U d 0
54 -0.039512 1 U d 2 7 -0.032685 1 U s
Vector 44 Occ=0.000000D+00 E=-3.075400D-02
MO Center= 1.3D+00, -2.9D-11, 7.6D-11, r^2= 1.2D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.953330 1 U f -3 83 -0.255030 1 U f -1
55 0.130469 1 U d -2 25 -0.118857 1 U py
22 0.103818 1 U py 28 0.068418 1 U py
10 0.026871 1 U py
Vector 45 Occ=0.000000D+00 E=-3.075399D-02
MO Center= 1.3D+00, 7.6D-11, -3.0D-11, r^2= 1.2D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.785405 1 U f 2 84 -0.597512 1 U f 0
58 -0.130468 1 U d 1 26 -0.118832 1 U pz
23 0.103795 1 U pz 29 0.068408 1 U pz
11 0.026866 1 U pz
Vector 46 Occ=0.000000D+00 E=-2.025612D-02
MO Center= 3.6D+00, 1.3D-10, 1.3D-10, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -1.520798 2 H s 6 1.509773 1 U s
7 -1.297599 1 U s 90 1.011786 2 H s
8 0.936240 1 U s 27 0.417136 1 U px
5 -0.314069 1 U s 54 -0.259076 1 U d 2
59 0.241196 1 U d 2 4 -0.185790 1 U s
Vector 47 Occ=0.000000D+00 E=-1.082219D-03
MO Center= -4.4D-02, -5.3D-11, -5.3D-11, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.445093 1 U s 6 -2.834690 1 U s
91 -2.307258 2 H s 90 1.543312 2 H s
5 0.697593 1 U s 27 0.465533 1 U px
8 -0.445376 1 U s 54 -0.440471 1 U d 2
52 0.254304 1 U d 0 59 0.221746 1 U d 2
Vector 48 Occ=0.000000D+00 E= 6.522384D-02
MO Center= -9.8D-02, -4.0D-11, -4.0D-11, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.914468 1 U d 2 49 -0.773102 1 U d 2
91 -0.551086 2 H s 52 -0.527932 1 U d 0
7 0.516691 1 U s 47 0.446324 1 U d 0
6 -0.419906 1 U s 24 -0.327925 1 U px
34 -0.319793 1 U d 2 90 0.260147 2 H s
Vector 49 Occ=0.000000D+00 E= 7.482734D-02
MO Center= 9.5D-03, 2.5D-11, 2.4D-11, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.207381 1 U d -1 46 -0.853723 1 U d -1
31 -0.353180 1 U d -1 41 -0.171547 1 U d -1
56 -0.147064 1 U d -1 36 0.140391 1 U d -1
Vector 50 Occ=0.000000D+00 E= 7.878141D-02
MO Center= 8.5D-03, -2.6D-11, -2.5D-11, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.048066 1 U d 0 47 -0.761628 1 U d 0
54 0.605070 1 U d 2 49 -0.439700 1 U d 2
32 -0.308070 1 U d 0 34 -0.177852 1 U d 2
42 -0.135269 1 U d 0 37 0.127940 1 U d 0
57 -0.124885 1 U d 0 44 -0.078093 1 U d 2
Vector 51 Occ=0.000000D+00 E= 8.409118D-02
MO Center= 2.5D-02, 7.0D-11, 1.4D-12, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.209553 1 U d -2 45 -0.888498 1 U d -2
30 -0.364865 1 U d -2 40 -0.155719 1 U d -2
35 0.152834 1 U d -2 55 -0.141807 1 U d -2
25 0.040426 1 U py 22 -0.028594 1 U py
Vector 52 Occ=0.000000D+00 E= 8.409142D-02
MO Center= 2.5D-02, 1.5D-12, 6.9D-11, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.209553 1 U d 1 48 -0.888498 1 U d 1
33 -0.364865 1 U d 1 43 -0.155720 1 U d 1
38 0.152834 1 U d 1 58 -0.141807 1 U d 1
26 -0.040428 1 U pz 23 0.028595 1 U pz
Vector 53 Occ=0.000000D+00 E= 1.772828D-01
MO Center= 2.7D-02, -1.5D-11, -1.5D-11, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.845278 1 U px 21 -1.348365 1 U px
54 0.702204 1 U d 2 7 0.582616 1 U s
90 -0.583949 2 H s 91 -0.536062 2 H s
6 0.435614 1 U s 52 -0.405420 1 U d 0
89 -0.344575 2 H s 80 0.335640 1 U f 3
Vector 54 Occ=0.000000D+00 E= 2.817911D-01
MO Center= 1.9D-01, 4.2D-12, -7.4D-11, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.737777 1 U f 2 77 -0.657217 1 U f 0
65 -0.232580 1 U f 2 63 0.205915 1 U f 0
72 -0.170052 1 U f 2 97 0.155518 2 H pz
70 0.146728 1 U f 0 53 0.031026 1 U d 1
48 0.027561 1 U d 1
Vector 55 Occ=0.000000D+00 E= 2.817928D-01
MO Center= 1.9D-01, -7.4D-11, 4.3D-12, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.971359 1 U f -3 60 -0.305211 1 U f -3
67 -0.220131 1 U f -3 76 -0.180852 1 U f -1
96 0.155521 2 H py 62 0.057795 1 U f -1
69 0.044600 1 U f -1 50 -0.031025 1 U d -2
45 -0.027563 1 U d -2
Vector 56 Occ=0.000000D+00 E= 2.919232D-01
MO Center= 2.4D-02, -4.8D-13, -4.7D-13, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.078766 1 U f -2 61 -0.301509 1 U f -2
68 -0.239775 1 U f -2
Vector 57 Occ=0.000000D+00 E= 2.958421D-01
MO Center= 1.6D-02, -3.2D-11, -6.2D-12, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.048563 1 U f -1 62 -0.346464 1 U f -1
69 -0.270008 1 U f -1 74 0.203521 1 U f -3
60 -0.066423 1 U f -3 67 -0.048482 1 U f -3
Vector 58 Occ=0.000000D+00 E= 2.958423D-01
MO Center= 1.6D-02, -6.2D-12, -3.2D-11, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.802977 1 U f 0 79 0.704367 1 U f 2
63 -0.264669 1 U f 0 65 -0.233237 1 U f 2
70 -0.203668 1 U f 0 72 -0.183778 1 U f 2
Vector 59 Occ=0.000000D+00 E= 2.960967D-01
MO Center= 2.5D-02, 2.2D-11, 2.2D-11, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.844204 1 U f 1 80 0.653928 1 U f 3
64 -0.283468 1 U f 1 71 -0.224631 1 U f 1
66 -0.219576 1 U f 3 73 -0.174000 1 U f 3
Vector 60 Occ=0.000000D+00 E= 3.014428D-01
MO Center= 2.1D+00, 8.4D-11, 8.4D-11, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 4.192370 2 H s 91 -2.087823 2 H s
24 -1.766089 1 U px 6 -1.213390 1 U s
89 -1.119930 2 H s 21 0.820512 1 U px
54 -0.706688 1 U d 2 7 0.626372 1 U s
52 0.408008 1 U d 0 80 0.296132 1 U f 3
Vector 61 Occ=0.000000D+00 E= 4.869175D-01
MO Center= -6.7D-02, -6.0D-12, -6.0D-12, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.042568 1 U px 89 -1.859032 2 H s
6 1.454134 1 U s 21 -1.212162 1 U px
80 -1.154920 1 U f 3 78 0.894607 1 U f 1
5 -0.705399 1 U s 54 0.599403 1 U d 2
49 0.387971 1 U d 2 52 -0.346065 1 U d 0
Vector 62 Occ=0.000000D+00 E= 6.959336D-01
MO Center= 1.4D+00, 1.4D-11, 1.2D-12, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.299616 2 H py 74 -0.740828 1 U f -3
25 -0.450870 1 U py 50 -0.384786 1 U d -2
22 0.284766 1 U py 40 -0.231905 1 U d -2
76 0.190343 1 U f -1 67 0.108561 1 U f -3
93 -0.077861 2 H py 35 -0.069024 1 U d -2
Vector 63 Occ=0.000000D+00 E= 6.959337D-01
MO Center= 1.4D+00, 1.1D-12, 1.4D-11, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.299616 2 H pz 79 -0.604141 1 U f 2
77 0.469112 1 U f 0 26 -0.450873 1 U pz
53 0.384787 1 U d 1 23 0.284769 1 U pz
43 0.231908 1 U d 1 72 0.089876 1 U f 2
94 -0.077861 2 H pz 38 0.069025 1 U d 1
Vector 64 Occ=0.000000D+00 E= 8.007421D-01
MO Center= 4.6D-01, 1.8D-11, 1.8D-11, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.413508 1 U s 6 -4.267264 1 U s
4 -3.887643 1 U s 90 2.187247 2 H s
24 -2.039046 1 U px 7 2.024198 1 U s
95 -1.251066 2 H px 49 -0.995140 1 U d 2
91 -0.963558 2 H s 2 -0.801125 1 U s
Vector 65 Occ=0.000000D+00 E= 9.256308D-01
MO Center= 1.8D-02, 6.8D-13, 6.3D-13, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.919750 1 U d -1 46 -1.899274 1 U d -1
36 1.092659 1 U d -1 51 0.728649 1 U d -1
31 -0.448006 1 U d -1 56 -0.037562 1 U d -1
Vector 66 Occ=0.000000D+00 E= 9.331975D-01
MO Center= 1.8D-02, -3.9D-12, -3.9D-12, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.666529 1 U d 0 47 -1.630759 1 U d 0
44 0.962175 1 U d 2 37 0.941038 1 U d 0
49 -0.941527 1 U d 2 52 0.624467 1 U d 0
39 0.543314 1 U d 2 32 -0.380165 1 U d 0
54 0.360535 1 U d 2 34 -0.219493 1 U d 2
Vector 67 Occ=0.000000D+00 E= 9.648944D-01
MO Center= 1.6D-01, -2.3D-11, 5.2D-12, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.929297 1 U d -2 45 -1.937229 1 U d -2
35 1.116143 1 U d -2 50 0.640622 1 U d -2
30 -0.473807 1 U d -2 96 0.336697 2 H py
74 -0.166346 1 U f -3 25 -0.111237 1 U py
22 0.053811 1 U py 76 0.043228 1 U f -1
Vector 68 Occ=0.000000D+00 E= 9.648955D-01
MO Center= 1.6D-01, 5.2D-12, -2.3D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.929296 1 U d 1 48 -1.937230 1 U d 1
38 1.116143 1 U d 1 53 0.640621 1 U d 1
33 -0.473807 1 U d 1 97 -0.336699 2 H pz
79 0.136041 1 U f 2 26 0.111237 1 U pz
77 -0.105037 1 U f 0 23 -0.053810 1 U pz
Vector 69 Occ=0.000000D+00 E= 1.004722D+00
MO Center= 1.7D-01, 2.1D-11, 2.1D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -1.733818 1 U d 2 44 1.685837 1 U d 2
47 1.001022 1 U d 0 39 0.975122 1 U d 2
42 -0.973321 1 U d 0 89 0.878689 2 H s
90 -0.624593 2 H s 37 -0.562986 1 U d 0
54 0.556685 1 U d 2 5 0.520036 1 U s
Vector 70 Occ=0.000000D+00 E= 1.116132D+00
MO Center= 1.1D+00, -1.7D-11, -1.7D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.039344 1 U s 24 -2.869909 1 U px
5 -2.589150 1 U s 90 2.390847 2 H s
95 -1.841051 2 H px 49 -1.681636 1 U d 2
21 1.309523 1 U px 89 0.994817 2 H s
6 -0.972952 1 U s 47 0.970892 1 U d 0
Vector 71 Occ=0.000000D+00 E= 1.494114D+00
MO Center= 1.6D-02, -7.9D-12, -8.5D-14, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 4.431605 1 U py 22 -3.729658 1 U py
16 -1.823097 1 U py 25 1.342974 1 U py
10 0.289919 1 U py 67 0.118403 1 U f -3
60 -0.071326 1 U f -3 96 -0.044522 2 H py
28 -0.042764 1 U py 74 -0.039575 1 U f -3
Vector 72 Occ=0.000000D+00 E= 1.494116D+00
MO Center= 1.6D-02, -9.7D-14, -8.0D-12, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.431606 1 U pz 23 -3.729661 1 U pz
17 -1.823097 1 U pz 26 1.342976 1 U pz
11 0.289920 1 U pz 72 0.093632 1 U f 2
70 -0.077228 1 U f 0 65 -0.056074 1 U f 2
63 0.046776 1 U f 0 97 -0.044523 2 H pz
Vector 73 Occ=0.000000D+00 E= 1.643715D+00
MO Center= 7.9D-02, -6.1D-12, -6.2D-12, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 4.054972 1 U px 21 -3.722465 1 U px
24 1.926762 1 U px 15 -1.633606 1 U px
90 -0.708838 2 H s 73 -0.520436 1 U f 3
6 0.443064 1 U s 71 0.403123 1 U f 1
66 0.340584 1 U f 3 54 0.276395 1 U d 2
Vector 74 Occ=0.000000D+00 E= 1.665947D+00
MO Center= 1.6D-02, 5.0D-11, 5.1D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.392654 1 U f -2 61 -0.868665 1 U f -2
75 -0.655278 1 U f -2
Vector 75 Occ=0.000000D+00 E= 1.666331D+00
MO Center= 1.3D-02, -3.4D-12, -5.5D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.185081 1 U f -1 62 -0.760543 1 U f -1
67 0.719447 1 U f -3 76 -0.553993 1 U f -1
60 -0.448574 1 U f -3 74 -0.359990 1 U f -3
19 -0.129146 1 U py 22 0.112823 1 U py
16 0.053610 1 U py 25 -0.048000 1 U py
Vector 76 Occ=0.000000D+00 E= 1.666333D+00
MO Center= 1.3D-02, -5.4D-11, -3.4D-12, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.294423 1 U f 0 63 -0.820328 1 U f 0
77 -0.623814 1 U f 0 72 0.496475 1 U f 2
65 -0.326664 1 U f 2 79 -0.217601 1 U f 2
20 0.129047 1 U pz 23 -0.112735 1 U pz
17 -0.053570 1 U pz 26 0.047964 1 U pz
Vector 77 Occ=0.000000D+00 E= 1.681905D+00
MO Center= -3.2D-03, 3.6D-12, 7.8D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.303219 1 U f 2 65 -0.813006 1 U f 2
79 -0.663418 1 U f 2 70 -0.512929 1 U f 0
20 -0.392922 1 U pz 23 0.355033 1 U pz
63 0.308057 1 U f 0 77 0.281853 1 U f 0
17 0.164289 1 U pz 26 -0.156668 1 U pz
Vector 78 Occ=0.000000D+00 E= 1.681906D+00
MO Center= -3.2D-03, 7.8D-12, 3.6D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.203475 1 U f -3 60 -0.741349 1 U f -3
69 -0.716323 1 U f -1 74 -0.629040 1 U f -3
62 0.454184 1 U f -1 19 -0.392920 1 U py
22 0.355031 1 U py 76 0.351946 1 U f -1
16 0.164288 1 U py 25 -0.156667 1 U py
Vector 79 Occ=0.000000D+00 E= 1.694468D+00
MO Center= 1.7D-02, 7.5D-12, 7.6D-12, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.094830 1 U f 1 73 0.848048 1 U f 3
64 -0.698385 1 U f 1 66 -0.540965 1 U f 3
78 -0.511398 1 U f 1 80 -0.396125 1 U f 3
Vector 80 Occ=0.000000D+00 E= 1.818998D+00
MO Center= 3.0D-01, -1.3D-11, -1.3D-11, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 2.199589 1 U px 21 -1.995919 1 U px
73 0.977492 1 U f 3 15 -0.865928 1 U px
71 -0.757161 1 U f 1 24 0.622086 1 U px
95 -0.595169 2 H px 66 -0.584765 1 U f 3
5 -0.553213 1 U s 4 0.533954 1 U s
Vector 81 Occ=0.000000D+00 E= 2.466906D+00
MO Center= 1.8D+00, -2.9D-12, -2.9D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.060127 2 H s 88 -1.659522 2 H s
90 -1.144750 2 H s 18 0.927615 1 U px
49 -0.833076 1 U d 2 95 -0.831085 2 H px
4 0.787999 1 U s 24 -0.669497 1 U px
21 -0.612960 1 U px 5 -0.548860 1 U s
Vector 82 Occ=0.000000D+00 E= 3.648131D+00
MO Center= 2.0D+00, -5.1D-15, 2.4D-13, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.258538 2 H py 96 -0.851129 2 H py
74 0.194676 1 U f -3 25 0.184341 1 U py
22 -0.135013 1 U py 50 0.125808 1 U d -2
45 0.087622 1 U d -2 19 0.053644 1 U py
76 -0.050206 1 U f -1 67 -0.048908 1 U f -3
Vector 83 Occ=0.000000D+00 E= 3.648131D+00
MO Center= 2.0D+00, 2.4D-13, 1.6D-15, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.258538 2 H pz 97 -0.851130 2 H pz
26 0.184342 1 U pz 79 0.158906 1 U f 2
23 -0.135013 1 U pz 53 -0.125808 1 U d 1
77 -0.123160 1 U f 0 48 -0.087622 1 U d 1
20 0.053644 1 U pz 11 0.046563 1 U pz
Vector 84 Occ=0.000000D+00 E= 3.822195D+00
MO Center= 1.9D+00, 4.7D-11, 4.7D-11, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.610880 1 U d 2 34 -1.488232 1 U d 2
95 1.488639 2 H px 24 1.393288 1 U px
92 -1.324894 2 H px 90 -1.296317 2 H s
6 1.218944 1 U s 37 -0.930041 1 U d 0
32 0.859230 1 U d 0 89 -0.544733 2 H s
Vector 85 Occ=0.000000D+00 E= 4.568688D+00
MO Center= 1.5D-02, -1.5D-12, -1.5D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -11.790902 1 U d -1 31 10.910146 1 U d -1
41 -2.488859 1 U d -1 46 1.100292 1 U d -1
51 -0.314953 1 U d -1
Vector 86 Occ=0.000000D+00 E= 4.572945D+00
MO Center= 1.5D-02, -1.6D-12, -1.6D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -10.211861 1 U d 0 32 9.448873 1 U d 0
39 -5.895860 1 U d 2 34 5.455346 1 U d 2
42 -2.155387 1 U d 0 44 -1.244421 1 U d 2
47 0.953865 1 U d 0 49 0.550718 1 U d 2
52 -0.273133 1 U d 0 54 -0.157694 1 U d 2
Vector 87 Occ=0.000000D+00 E= 4.610854D+00
MO Center= 2.4D-02, 2.5D-13, -1.0D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -11.811947 1 U d 1 33 10.927307 1 U d 1
43 -2.501780 1 U d 1 48 1.119606 1 U d 1
53 -0.305294 1 U d 1 97 0.055570 2 H pz
35 -0.043962 1 U d -2 30 0.040670 1 U d -2
79 -0.027734 1 U f 2 23 0.025870 1 U pz
Vector 88 Occ=0.000000D+00 E= 4.610854D+00
MO Center= 2.4D-02, -1.0D-10, -4.9D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -11.811947 1 U d -2 30 10.927307 1 U d -2
40 -2.501780 1 U d -2 45 1.119606 1 U d -2
50 -0.305294 1 U d -2 96 -0.055570 2 H py
38 0.043962 1 U d 1 33 -0.040670 1 U d 1
74 0.033792 1 U f -3 22 -0.025870 1 U py
Vector 89 Occ=0.000000D+00 E= 4.668361D+00
MO Center= 7.2D-02, 4.2D-11, 4.2D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -10.189285 1 U d 2 34 9.418153 1 U d 2
37 5.882827 1 U d 0 32 -5.437610 1 U d 0
44 -2.206431 1 U d 2 42 1.273893 1 U d 0
49 1.145132 1 U d 2 47 -0.661146 1 U d 0
6 0.371244 1 U s 24 0.357729 1 U px
Vector 90 Occ=0.000000D+00 E= 6.721778D+00
MO Center= 1.5D-02, 1.8D-11, 2.2D-13, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.708735 1 U py 10 6.234414 1 U py
19 -5.860571 1 U py 13 -3.145453 1 U py
22 2.508120 1 U py 25 -0.666611 1 U py
35 0.032798 1 U d -2 96 0.030933 2 H py
30 -0.029890 1 U d -2
Vector 91 Occ=0.000000D+00 E= 6.721779D+00
MO Center= 1.5D-02, 2.8D-13, 1.8D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 6.708735 1 U pz 11 6.234414 1 U pz
20 -5.860572 1 U pz 14 -3.145453 1 U pz
23 2.508120 1 U pz 26 -0.666611 1 U pz
38 -0.032798 1 U d 1 97 0.030933 2 H pz
33 0.029891 1 U d 1
Vector 92 Occ=0.000000D+00 E= 6.929955D+00
MO Center= 2.7D-02, -6.7D-12, -6.7D-12, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.892947 1 U px 9 6.342497 1 U px
18 -6.256889 1 U px 12 -3.237163 1 U px
21 2.987828 1 U px 24 -1.151867 1 U px
90 0.539070 2 H s 6 -0.260210 1 U s
54 -0.182055 1 U d 2 5 0.133348 1 U s
Vector 93 Occ=0.000000D+00 E= 2.781413D+01
MO Center= 1.5D-02, 7.8D-14, -1.4D-12, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.138708 1 U pz 17 6.855781 1 U pz
11 -6.156924 1 U pz 20 -4.166681 1 U pz
23 1.513367 1 U pz 13 -0.477284 1 U py
26 -0.391663 1 U pz 16 -0.322739 1 U py
10 0.289840 1 U py 19 0.196148 1 U py
Vector 94 Occ=0.000000D+00 E= 2.781413D+01
MO Center= 1.5D-02, -1.6D-12, -5.9D-14, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.138708 1 U py 16 6.855781 1 U py
10 -6.156924 1 U py 19 -4.166680 1 U py
22 1.513367 1 U py 14 0.477284 1 U pz
25 -0.391663 1 U py 17 0.322739 1 U pz
11 -0.289840 1 U pz 20 -0.196148 1 U pz
Vector 95 Occ=0.000000D+00 E= 2.807849D+01
MO Center= 1.7D-02, 3.8D-13, 3.7D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.127326 1 U px 15 7.092420 1 U px
9 -6.062105 1 U px 18 -4.477278 1 U px
21 1.810241 1 U px 24 -0.658981 1 U px
90 0.290291 2 H s 6 -0.130302 1 U s
54 -0.104991 1 U d 2 5 0.074922 1 U s
Vector 96 Occ=0.000000D+00 E= 8.714806D+01
MO Center= 1.5D-02, -2.3D-14, -2.3D-14, r^2= 7.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 4.064280 1 U s 1 -2.185766 1 U s
2 1.481000 1 U s 4 -1.091494 1 U s
5 0.728838 1 U s 6 -0.241427 1 U s
7 0.135157 1 U s 89 -0.059262 2 H s
95 0.055899 2 H px 24 0.044320 1 U px
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.239086D+01
MO Center= 1.5D-02, -2.1D-14, -2.1D-14, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.982726 1 U s 2 -0.063745 1 U s
1 -0.052237 1 U s
Vector 2 Occ=1.000000D+00 E=-7.825487D+00
MO Center= 1.5D-02, 2.3D-13, 6.4D-14, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.600023 1 U pz 17 -0.356040 1 U pz
20 -0.076862 1 U pz
Vector 3 Occ=1.000000D+00 E=-7.825485D+00
MO Center= 1.5D-02, 6.5D-14, 2.3D-13, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.600023 1 U py 16 -0.356040 1 U py
19 -0.076862 1 U py
Vector 4 Occ=1.000000D+00 E=-7.750194D+00
MO Center= 1.5D-02, -2.5D-14, -2.5D-14, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.596007 1 U px 15 -0.353673 1 U px
18 -0.077093 1 U px
Vector 5 Occ=1.000000D+00 E=-4.143440D+00
MO Center= 1.5D-02, 3.7D-13, 3.7D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.879693 1 U d 0 39 0.507871 1 U d 2
32 -0.028558 1 U d 0 42 -0.028594 1 U d 0
Vector 6 Occ=1.000000D+00 E=-4.130537D+00
MO Center= 1.5D-02, -3.5D-14, -3.4D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.011697 1 U d -1 41 -0.034027 1 U d -1
31 -0.029279 1 U d -1
Vector 7 Occ=1.000000D+00 E=-4.074520D+00
MO Center= 1.5D-02, 1.6D-13, 1.1D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.999854 1 U d 1 35 0.044754 1 U d -2
43 -0.036538 1 U d 1
Vector 8 Occ=1.000000D+00 E=-4.074520D+00
MO Center= 1.5D-02, 1.4D-13, 1.9D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.999854 1 U d -2 38 -0.044754 1 U d 1
40 -0.036538 1 U d -2
Vector 9 Occ=1.000000D+00 E=-4.067046D+00
MO Center= 1.5D-02, 4.4D-14, 4.4D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.864279 1 U d 2 37 -0.498972 1 U d 0
4 0.031599 1 U s 44 -0.031092 1 U d 2
Vector 10 Occ=1.000000D+00 E=-2.201036D+00
MO Center= 1.1D-02, 3.1D-12, 3.1D-12, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.040192 1 U s 1 -0.556028 1 U s
2 0.524299 1 U s 5 0.466443 1 U s
3 -0.061384 1 U s 34 -0.051869 1 U d 2
39 0.033896 1 U d 2 32 0.029948 1 U d 0
Vector 11 Occ=1.000000D+00 E=-1.207781D+00
MO Center= 7.8D-03, 4.8D-12, -1.3D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.666156 1 U py 10 0.485476 1 U py
19 0.464625 1 U py 16 -0.257251 1 U py
25 0.149655 1 U py
Vector 12 Occ=1.000000D+00 E=-1.207781D+00
MO Center= 7.8D-03, -1.3D-12, 4.7D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.666155 1 U pz 11 0.485476 1 U pz
20 0.464627 1 U pz 17 -0.257252 1 U pz
26 0.149654 1 U pz
Vector 13 Occ=1.000000D+00 E=-1.162085D+00
MO Center= 3.6D-02, 3.8D-12, 3.8D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.666570 1 U px 9 0.472427 1 U px
18 0.421556 1 U px 15 -0.239866 1 U px
24 0.157449 1 U px 89 0.036422 2 H s
88 0.026552 2 H s
Vector 14 Occ=1.000000D+00 E=-5.047286D-01
MO Center= 1.4D+00, -3.9D-12, -3.9D-12, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.496524 1 U s 4 -0.308555 1 U s
89 0.304904 2 H s 5 -0.262736 1 U s
90 0.247619 2 H s 88 0.181881 2 H s
21 -0.178121 1 U px 49 0.166272 1 U d 2
1 0.145799 1 U s 2 -0.131440 1 U s
Vector 15 Occ=0.000000D+00 E=-3.205570D-01
MO Center= 3.5D-02, 1.6D-11, 1.7D-11, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.632354 1 U s 7 0.526214 1 U s
5 -0.477080 1 U s 54 -0.315242 1 U d 2
4 -0.220771 1 U s 52 0.182021 1 U d 0
21 0.176844 1 U px 49 -0.158797 1 U d 2
1 0.141438 1 U s 91 -0.139643 2 H s
Vector 16 Occ=0.000000D+00 E=-2.667563D-01
MO Center= -3.8D-02, 1.0D-11, 1.0D-11, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.583444 1 U d 0 54 0.336845 1 U d 2
47 0.265713 1 U d 0 32 0.174946 1 U d 0
42 0.172466 1 U d 0 49 0.153415 1 U d 2
34 0.101006 1 U d 2 44 0.099575 1 U d 2
78 0.028294 1 U f 1
Vector 17 Occ=0.000000D+00 E=-2.646797D-01
MO Center= -3.5D-02, 4.1D-11, 4.2D-11, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.685770 1 U d -1 46 0.297774 1 U d -1
31 0.199479 1 U d -1 41 0.193375 1 U d -1
75 -0.034518 1 U f -2
Vector 18 Occ=0.000000D+00 E=-2.211773D-01
MO Center= -1.4D-01, -4.3D-11, -3.4D-12, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.593066 1 U d -2 45 0.385839 1 U d -2
30 0.216224 1 U d -2 40 0.198967 1 U d -2
22 0.108211 1 U py 25 -0.108200 1 U py
10 0.030366 1 U py 60 -0.030483 1 U f -3
74 -0.028404 1 U f -3
Vector 19 Occ=0.000000D+00 E=-2.211764D-01
MO Center= -1.4D-01, -3.4D-12, -4.2D-11, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.593072 1 U d 1 48 0.385833 1 U d 1
33 0.216222 1 U d 1 43 0.198967 1 U d 1
23 -0.108213 1 U pz 26 0.108202 1 U pz
11 -0.030366 1 U pz
Vector 20 Occ=0.000000D+00 E=-2.018485D-01
MO Center= -1.3D+00, 5.0D-11, 5.0D-11, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.909668 1 U s 54 0.665694 1 U d 2
90 -0.663563 2 H s 91 -0.581405 2 H s
52 -0.384337 1 U d 0 21 0.343195 1 U px
6 0.236829 1 U s 9 0.156753 1 U px
5 -0.147395 1 U s 49 0.129096 1 U d 2
Vector 21 Occ=0.000000D+00 E=-1.847188D-01
MO Center= 1.5D-02, -1.8D-11, -1.6D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.538241 1 U f 0 65 0.402266 1 U f 2
77 0.249985 1 U f 0 70 0.239841 1 U f 0
79 0.191609 1 U f 2 72 0.177728 1 U f 2
Vector 22 Occ=0.000000D+00 E=-1.847187D-01
MO Center= 1.5D-02, -1.6D-11, -1.8D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.647626 1 U f -1 76 0.304566 1 U f -1
69 0.287380 1 U f -1 60 0.179170 1 U f -3
67 0.080772 1 U f -3 74 0.080288 1 U f -3
Vector 23 Occ=0.000000D+00 E=-1.458636D-01
MO Center= 4.3D-02, -1.1D-11, -1.1D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.527102 1 U f 1 66 0.408291 1 U f 3
71 0.246318 1 U f 1 78 0.238880 1 U f 1
73 0.190797 1 U f 3 80 0.185035 1 U f 3
52 -0.037123 1 U d 0
Vector 24 Occ=0.000000D+00 E=-1.355517D-01
MO Center= 4.1D-02, 4.6D-12, 4.7D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.662044 1 U f -2 68 0.311510 1 U f -2
75 0.309633 1 U f -2 51 0.039333 1 U d -1
Vector 25 Occ=0.000000D+00 E=-1.307383D-01
MO Center= 4.0D-01, 7.9D-11, 7.9D-11, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 0.865938 2 H s 7 -0.586774 1 U s
66 0.443354 1 U f 3 64 -0.343421 1 U f 1
80 0.255370 1 U f 3 90 -0.215129 2 H s
21 -0.210753 1 U px 73 0.203146 1 U f 3
78 -0.197808 1 U f 1 71 -0.157355 1 U f 1
Vector 26 Occ=0.000000D+00 E=-1.231964D-01
MO Center= 3.5D-02, -6.5D-11, 2.2D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.613875 1 U f -3 74 0.339536 1 U f -3
22 0.303271 1 U py 67 0.278789 1 U f -3
25 -0.264974 1 U py 62 -0.167321 1 U f -1
76 -0.095651 1 U f -1 19 -0.088355 1 U py
69 -0.075050 1 U f -1 28 -0.071366 1 U py
Vector 27 Occ=0.000000D+00 E=-1.231963D-01
MO Center= 3.5D-02, 6.6D-13, -6.7D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.508203 1 U f 2 63 -0.382837 1 U f 0
23 0.303316 1 U pz 79 0.283546 1 U f 2
26 -0.265018 1 U pz 72 0.230056 1 U f 2
77 -0.209853 1 U f 0 70 -0.174436 1 U f 0
20 -0.088369 1 U pz 29 -0.071377 1 U pz
Vector 28 Occ=0.000000D+00 E=-1.039870D-01
MO Center= 6.7D-02, 7.5D-12, -1.4D-10, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -1.367151 1 U pz 23 1.314875 1 U pz
29 -0.509309 1 U pz 11 0.328354 1 U pz
20 -0.302694 1 U pz 17 0.160894 1 U pz
65 -0.111780 1 U f 2 72 -0.084428 1 U f 2
63 0.075730 1 U f 0 14 -0.067632 1 U pz
Vector 29 Occ=0.000000D+00 E=-1.039859D-01
MO Center= 6.7D-02, -1.4D-10, 7.5D-12, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -1.367144 1 U py 22 1.314868 1 U py
28 -0.509323 1 U py 10 0.328353 1 U py
19 -0.302687 1 U py 16 0.160890 1 U py
60 -0.128302 1 U f -3 67 -0.099024 1 U f -3
74 0.068280 1 U f -3 13 -0.067632 1 U py
Vector 30 Occ=0.000000D+00 E=-8.713021D-02
MO Center= 2.8D-01, 2.0D-10, 2.0D-10, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.875290 1 U s 7 -1.259513 1 U s
5 -0.557023 1 U s 8 -0.559337 1 U s
4 -0.222503 1 U s 91 -0.159955 2 H s
90 0.152838 2 H s 1 0.140982 1 U s
49 -0.129398 1 U d 2 24 -0.117346 1 U px
Vector 31 Occ=0.000000D+00 E=-5.707750D-02
MO Center= 6.7D-01, -4.9D-11, -4.9D-11, r^2= 5.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.853489 1 U px 90 -0.848169 2 H s
6 0.649657 1 U s 91 0.608198 2 H s
7 -0.397512 1 U s 54 0.374817 1 U d 2
52 -0.216408 1 U d 0 5 -0.193787 1 U s
21 0.166287 1 U px 66 -0.124948 1 U f 3
Vector 32 Occ=0.000000D+00 E=-4.836547D-02
MO Center= -3.1D+00, 6.1D-11, 6.1D-11, r^2= 6.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.466411 1 U s 6 -1.236579 1 U s
91 -0.884708 2 H s 59 -0.649275 1 U d 2
90 0.615131 2 H s 54 -0.384330 1 U d 2
57 0.374908 1 U d 0 27 0.366544 1 U px
8 -0.343661 1 U s 5 0.315298 1 U s
Vector 33 Occ=0.000000D+00 E=-4.597259D-02
MO Center= -3.5D-01, 1.8D-09, 1.8D-09, r^2= 7.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.759106 1 U d 0 59 0.438331 1 U d 2
47 -0.421748 1 U d 0 52 0.375641 1 U d 0
49 -0.243506 1 U d 2 54 0.216896 1 U d 2
32 -0.190289 1 U d 0 34 -0.109867 1 U d 2
37 0.101496 1 U d 0 39 0.058600 1 U d 2
Vector 34 Occ=0.000000D+00 E=-4.538786D-02
MO Center= -3.8D-01, -6.2D-10, -6.2D-10, r^2= 8.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.895405 1 U d -1 46 -0.450356 1 U d -1
51 0.388466 1 U d -1 31 -0.203909 1 U d -1
36 0.109182 1 U d -1 82 -0.058256 1 U f -2
41 -0.035538 1 U d -1
Vector 35 Occ=0.000000D+00 E=-4.371384D-02
MO Center= -3.7D+00, 2.7D-10, -9.8D-10, r^2= 6.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.767316 1 U d 1 26 -0.649918 1 U pz
23 0.592438 1 U pz 29 0.531434 1 U pz
11 0.145339 1 U pz 20 -0.127563 1 U pz
48 -0.121302 1 U d 1 53 0.080317 1 U d 1
17 0.067211 1 U pz 86 0.067048 1 U f 2
Vector 36 Occ=0.000000D+00 E=-4.371370D-02
MO Center= -3.7D+00, -9.7D-10, 2.7D-10, r^2= 6.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.767392 1 U d -2 25 0.649833 1 U py
22 -0.592360 1 U py 28 -0.531345 1 U py
10 -0.145321 1 U py 19 0.127543 1 U py
45 -0.121313 1 U d -2 81 -0.082023 1 U f -3
50 0.080324 1 U d -2 16 -0.067200 1 U py
Vector 37 Occ=0.000000D+00 E=-4.180163D-02
MO Center= 3.0D+00, 4.6D-10, -1.1D-09, r^2= 6.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -0.784756 1 U pz 23 0.715914 1 U pz
29 0.679180 1 U pz 58 -0.612414 1 U d 1
11 0.174293 1 U pz 20 -0.158620 1 U pz
48 0.100420 1 U d 1 17 0.083342 1 U pz
53 -0.061775 1 U d 1 79 0.048648 1 U f 2
Vector 38 Occ=0.000000D+00 E=-4.180142D-02
MO Center= 3.0D+00, -1.1D-09, 4.6D-10, r^2= 6.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -0.784851 1 U py 22 0.716000 1 U py
28 0.679240 1 U py 55 0.612319 1 U d -2
10 0.174315 1 U py 19 -0.158635 1 U py
45 -0.100406 1 U d -2 16 0.083350 1 U py
50 0.061766 1 U d -2 74 0.060527 1 U f -3
Vector 39 Occ=0.000000D+00 E=-3.579777D-02
MO Center= -5.1D-01, 2.3D-10, 2.4D-10, r^2= 6.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 -2.491446 1 U s 6 2.275680 1 U s
8 1.106145 1 U s 5 -0.574060 1 U s
59 -0.381114 1 U d 2 57 0.220066 1 U d 0
54 0.206899 1 U d 2 91 0.185343 2 H s
49 -0.160734 1 U d 2 4 -0.154812 1 U s
Vector 40 Occ=0.000000D+00 E=-2.879471D-02
MO Center= 5.2D-02, -9.5D-11, -2.3D-10, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.887178 1 U f -1 81 0.460777 1 U f -3
Vector 41 Occ=0.000000D+00 E=-2.879470D-02
MO Center= 5.1D-02, -2.3D-10, -9.7D-11, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.906843 1 U f 0 86 0.420765 1 U f 2
Vector 42 Occ=0.000000D+00 E=-2.878265D-02
MO Center= 7.3D-01, 9.0D-11, 9.0D-11, r^2= 1.2D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.785678 1 U f 3 85 -0.606716 1 U f 1
7 -0.167508 1 U s 6 0.165530 1 U s
8 0.107583 1 U s 91 -0.073875 2 H s
59 -0.061059 1 U d 2 90 0.048458 2 H s
5 -0.039878 1 U s 57 0.035194 1 U d 0
Vector 43 Occ=0.000000D+00 E=-2.877884D-02
MO Center= 7.1D-01, -5.8D-10, -6.4D-11, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.883361 1 U f -3 83 -0.460667 1 U f -1
55 0.077270 1 U d -2 25 0.040204 1 U py
22 -0.036807 1 U py 28 -0.029327 1 U py
Vector 44 Occ=0.000000D+00 E=-2.877882D-02
MO Center= 7.1D-01, -6.3D-11, -5.9D-10, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.904413 1 U f 2 84 -0.417818 1 U f 0
58 -0.077301 1 U d 1 26 0.040219 1 U pz
23 -0.036821 1 U pz 29 -0.029338 1 U pz
Vector 45 Occ=0.000000D+00 E=-2.876817D-02
MO Center= 2.8D-01, 4.8D-10, 4.8D-10, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.789822 1 U f 1 87 0.609936 1 U f 3
47 0.048862 1 U d 0 52 -0.048043 1 U d 0
57 -0.030046 1 U d 0 49 0.028213 1 U d 2
54 -0.027713 1 U d 2
Vector 46 Occ=0.000000D+00 E=-2.876721D-02
MO Center= 3.4D-01, 2.4D-10, 2.5D-10, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.998006 1 U f -2 46 -0.047086 1 U d -1
51 0.044776 1 U d -1 56 0.042931 1 U d -1
Vector 47 Occ=0.000000D+00 E=-2.000075D-02
MO Center= 4.0D+00, -3.2D-11, -3.1D-11, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.201117 2 H s 90 -1.615215 2 H s
54 0.706373 1 U d 2 7 -0.698242 1 U s
27 -0.538393 1 U px 8 -0.487513 1 U s
59 -0.437945 1 U d 2 52 -0.408069 1 U d 0
6 0.364786 1 U s 57 0.252970 1 U d 0
Vector 48 Occ=0.000000D+00 E=-1.849117D-02
MO Center= 1.2D-01, 1.4D-10, 1.4D-10, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -0.895787 1 U d 0 47 0.856900 1 U d 0
54 -0.517387 1 U d 2 49 0.494785 1 U d 2
57 0.423645 1 U d 0 32 0.375268 1 U d 0
59 0.244712 1 U d 2 34 0.216684 1 U d 2
37 -0.203364 1 U d 0 39 -0.117422 1 U d 2
Vector 49 Occ=0.000000D+00 E=-1.623459D-02
MO Center= 7.7D-02, -8.7D-11, -8.7D-11, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -1.046116 1 U d -1 46 1.016859 1 U d -1
56 0.453151 1 U d -1 31 0.445737 1 U d -1
36 -0.242681 1 U d -1 41 0.073056 1 U d -1
Vector 50 Occ=0.000000D+00 E= 3.610580D-02
MO Center= -1.2D-02, 7.6D-13, -6.2D-10, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.168949 1 U d 1 48 -1.055954 1 U d 1
33 -0.447727 1 U d 1 38 0.240049 1 U d 1
58 -0.196758 1 U d 1 43 -0.076323 1 U d 1
26 -0.056120 1 U pz 97 0.041778 2 H pz
23 0.039158 1 U pz
Vector 51 Occ=0.000000D+00 E= 3.610637D-02
MO Center= -1.2D-02, -6.2D-10, 1.2D-13, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.168952 1 U d -2 45 -1.055951 1 U d -2
30 -0.447724 1 U d -2 35 0.240047 1 U d -2
55 -0.196757 1 U d -2 40 -0.076324 1 U d -2
25 0.056121 1 U py 96 -0.041777 2 H py
22 -0.039159 1 U py
Vector 52 Occ=0.000000D+00 E= 4.112635D-02
MO Center= -2.6D-01, 6.4D-10, 6.3D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.705247 1 U s 91 -1.539532 2 H s
6 -1.172319 1 U s 49 -0.864141 1 U d 2
90 0.836607 2 H s 54 0.700824 1 U d 2
47 0.498903 1 U d 0 52 -0.404608 1 U d 0
34 -0.355626 1 U d 2 5 0.345145 1 U s
Vector 53 Occ=0.000000D+00 E= 1.609497D-01
MO Center= 3.9D-01, -2.9D-12, -3.0D-12, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.854554 1 U px 21 -1.406043 1 U px
90 -0.876162 2 H s 54 0.470751 1 U d 2
6 0.457963 1 U s 7 0.442477 1 U s
80 0.387326 1 U f 3 9 -0.310445 1 U px
18 0.304053 1 U px 78 -0.300026 1 U f 1
Vector 54 Occ=0.000000D+00 E= 2.106425D-01
MO Center= 1.5D-02, -2.6D-13, -4.1D-13, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.041797 1 U f -1 62 -0.358364 1 U f -1
69 -0.356136 1 U f -1 74 0.266083 1 U f -3
67 -0.089679 1 U f -3 60 -0.088925 1 U f -3
Vector 55 Occ=0.000000D+00 E= 2.106426D-01
MO Center= 1.5D-02, -3.6D-13, -3.1D-13, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.848346 1 U f 0 79 0.660644 1 U f 2
63 -0.289761 1 U f 0 70 -0.288993 1 U f 0
65 -0.228846 1 U f 2 72 -0.226623 1 U f 2
Vector 56 Occ=0.000000D+00 E= 2.767518D-01
MO Center= 1.8D-01, -5.9D-13, -6.3D-11, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.777486 1 U f 2 77 -0.608194 1 U f 0
65 -0.310054 1 U f 2 72 -0.273922 1 U f 2
63 0.240132 1 U f 0 70 0.213465 1 U f 0
26 0.138591 1 U pz 97 0.118588 2 H pz
23 -0.109474 1 U pz 48 0.053056 1 U d 1
Vector 57 Occ=0.000000D+00 E= 2.767527D-01
MO Center= 1.8D-01, -6.3D-11, -6.5D-13, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.956940 1 U f -3 60 -0.379713 1 U f -3
67 -0.336503 1 U f -3 76 -0.242180 1 U f -1
25 0.138583 1 U py 96 0.118589 2 H py
22 -0.109469 1 U py 62 0.098056 1 U f -1
69 0.085823 1 U f -1 45 -0.053055 1 U d -2
Vector 58 Occ=0.000000D+00 E= 2.784387D-01
MO Center= 4.0D-02, 3.4D-12, 3.4D-12, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.843019 1 U f 1 80 0.652987 1 U f 3
64 -0.300794 1 U f 1 71 -0.270154 1 U f 1
66 -0.232993 1 U f 3 73 -0.209258 1 U f 3
52 -0.028824 1 U d 0
Vector 59 Occ=0.000000D+00 E= 2.810901D-01
MO Center= 4.0D-02, 1.6D-13, 1.7D-13, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.066693 1 U f -2 61 -0.381680 1 U f -2
68 -0.350436 1 U f -2 51 0.033829 1 U d -1
Vector 60 Occ=0.000000D+00 E= 3.052131D-01
MO Center= 2.1D+00, 5.4D-11, 5.4D-11, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 4.098214 2 H s 91 -2.074719 2 H s
24 -1.726679 1 U px 6 -1.271276 1 U s
89 -1.075561 2 H s 21 0.808786 1 U px
7 0.707535 1 U s 54 -0.644912 1 U d 2
52 0.372340 1 U d 0 80 0.359693 1 U f 3
Vector 61 Occ=0.000000D+00 E= 4.575609D-01
MO Center= 5.4D-02, -4.4D-13, -4.2D-13, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.134483 1 U px 89 -1.948227 2 H s
6 1.482411 1 U s 21 -1.299348 1 U px
80 -1.148407 1 U f 3 78 0.889546 1 U f 1
5 -0.693482 1 U s 54 0.526261 1 U d 2
49 0.502235 1 U d 2 95 0.344849 2 H px
Vector 62 Occ=0.000000D+00 E= 6.844244D-01
MO Center= 1.5D+00, 7.6D-14, 8.5D-12, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.297538 2 H pz 79 -0.585947 1 U f 2
26 -0.479245 1 U pz 77 0.454639 1 U f 0
53 0.365535 1 U d 1 23 0.285648 1 U pz
43 0.274474 1 U d 1 38 0.114855 1 U d 1
72 0.108321 1 U f 2 70 -0.084522 1 U f 0
Vector 63 Occ=0.000000D+00 E= 6.844245D-01
MO Center= 1.5D+00, 8.6D-12, 1.0D-13, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.297538 2 H py 74 -0.718243 1 U f -3
25 -0.479244 1 U py 50 -0.365535 1 U d -2
22 0.285648 1 U py 40 -0.274472 1 U d -2
76 0.184822 1 U f -1 67 0.133153 1 U f -3
35 -0.114854 1 U d -2 93 -0.077875 2 H py
Vector 64 Occ=0.000000D+00 E= 8.114672D-01
MO Center= 4.9D-01, 1.5D-11, 1.5D-11, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.347668 1 U s 6 -4.213538 1 U s
4 -3.861230 1 U s 90 2.205679 2 H s
24 -2.069615 1 U px 7 2.009033 1 U s
95 -1.270217 2 H px 49 -0.962559 1 U d 2
91 -0.959239 2 H s 2 -0.800575 1 U s
Vector 65 Occ=0.000000D+00 E= 8.931133D-01
MO Center= 1.6D-02, -9.6D-13, -9.9D-13, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.696491 1 U d 0 47 -1.589757 1 U d 0
37 1.044542 1 U d 0 44 0.979433 1 U d 2
49 -0.917799 1 U d 2 39 0.603040 1 U d 2
52 0.566429 1 U d 0 32 -0.463104 1 U d 0
54 0.327022 1 U d 2 34 -0.267358 1 U d 2
Vector 66 Occ=0.000000D+00 E= 8.957488D-01
MO Center= 1.6D-02, -5.6D-12, -5.6D-12, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.962086 1 U d -1 46 -1.832947 1 U d -1
36 1.217337 1 U d -1 51 0.652717 1 U d -1
31 -0.543912 1 U d -1 56 -0.034722 1 U d -1
Vector 67 Occ=0.000000D+00 E= 9.674275D-01
MO Center= 1.7D-01, -2.8D-13, -1.5D-11, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.953106 1 U d 1 48 -1.889928 1 U d 1
38 1.200324 1 U d 1 53 0.578273 1 U d 1
33 -0.540029 1 U d 1 97 -0.359557 2 H pz
79 0.148919 1 U f 2 77 -0.115280 1 U f 0
26 0.112411 1 U pz 20 -0.058644 1 U pz
Vector 68 Occ=0.000000D+00 E= 9.674276D-01
MO Center= 1.7D-01, -1.5D-11, -4.3D-13, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.953106 1 U d -2 45 -1.889928 1 U d -2
35 1.200323 1 U d -2 50 0.578274 1 U d -2
30 -0.540028 1 U d -2 96 0.359556 2 H py
74 -0.182330 1 U f -3 25 -0.112410 1 U py
19 0.058644 1 U py 76 0.047136 1 U f -1
Vector 69 Occ=0.000000D+00 E= 9.973556D-01
MO Center= 9.5D-02, 6.9D-12, 6.9D-12, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -1.944327 1 U d 2 44 1.805855 1 U d 2
39 1.156307 1 U d 2 47 1.122529 1 U d 0
42 -1.042580 1 U d 0 89 0.996522 2 H s
37 -0.667577 1 U d 0 6 -0.638371 1 U s
24 -0.626301 1 U px 34 -0.567996 1 U d 2
Vector 70 Occ=0.000000D+00 E= 1.113146D+00
MO Center= 1.2D+00, -1.2D-11, -1.2D-11, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.137216 1 U s 24 -2.727633 1 U px
5 -2.691266 1 U s 90 2.409490 2 H s
95 -1.821865 2 H px 49 -1.397503 1 U d 2
21 1.175763 1 U px 6 -0.903188 1 U s
89 0.823779 2 H s 47 0.806841 1 U d 0
Vector 71 Occ=0.000000D+00 E= 1.500956D+00
MO Center= 1.8D-02, -1.3D-13, -8.5D-13, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.411199 1 U pz 23 -3.661806 1 U pz
17 -1.826184 1 U pz 26 1.282638 1 U pz
11 0.295989 1 U pz 72 0.131907 1 U f 2
70 -0.123172 1 U f 0 65 -0.091426 1 U f 2
63 0.082655 1 U f 0 97 -0.055225 2 H pz
Vector 72 Occ=0.000000D+00 E= 1.500956D+00
MO Center= 1.8D-02, -7.9D-13, -1.4D-13, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 4.411202 1 U py 22 -3.661809 1 U py
16 -1.826185 1 U py 25 1.282641 1 U py
10 0.295988 1 U py 67 0.178149 1 U f -3
60 -0.121328 1 U f -3 96 -0.055225 2 H py
28 -0.042281 1 U py 74 -0.036715 1 U f -3
Vector 73 Occ=0.000000D+00 E= 1.667325D+00
MO Center= 1.5D-02, -1.2D-12, -1.3D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.089726 1 U f 0 72 0.830304 1 U f 2
63 -0.716130 1 U f 0 65 -0.545574 1 U f 2
77 -0.477832 1 U f 0 79 -0.362934 1 U f 2
20 0.059160 1 U pz 23 -0.048272 1 U pz
17 -0.026287 1 U pz
Vector 74 Occ=0.000000D+00 E= 1.667325D+00
MO Center= 1.5D-02, -1.3D-12, -1.2D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.323736 1 U f -1 62 -0.869856 1 U f -1
76 -0.579538 1 U f -1 67 0.353030 1 U f -3
60 -0.232044 1 U f -3 74 -0.155501 1 U f -3
19 -0.059135 1 U py 22 0.048250 1 U py
16 0.026277 1 U py
Vector 75 Occ=0.000000D+00 E= 1.676551D+00
MO Center= 7.4D-02, -7.0D-12, -7.0D-12, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 3.992328 1 U px 21 -3.650532 1 U px
24 1.927674 1 U px 15 -1.615321 1 U px
90 -0.726101 2 H s 73 -0.545968 1 U f 3
6 0.487128 1 U s 71 0.422904 1 U f 1
66 0.364586 1 U f 3 64 -0.282407 1 U f 1
Vector 76 Occ=0.000000D+00 E= 1.713327D+00
MO Center= 1.9D-02, 3.2D-13, 3.1D-13, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.086062 1 U f 1 73 0.841256 1 U f 3
64 -0.710863 1 U f 1 66 -0.550629 1 U f 3
78 -0.490835 1 U f 1 80 -0.380199 1 U f 3
Vector 77 Occ=0.000000D+00 E= 1.720991D+00
MO Center= 1.9D-02, -7.8D-13, -8.0D-13, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.371586 1 U f -2 61 -0.902205 1 U f -2
75 -0.616600 1 U f -2
Vector 78 Occ=0.000000D+00 E= 1.741454D+00
MO Center= 4.1D-03, 2.2D-11, -2.0D-13, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.324323 1 U f -3 60 -0.864945 1 U f -3
74 -0.648659 1 U f -3 19 -0.631118 1 U py
22 0.563126 1 U py 69 -0.355536 1 U f -1
16 0.264511 1 U py 25 -0.239734 1 U py
62 0.231963 1 U f -1 76 0.173619 1 U f -1
Vector 79 Occ=0.000000D+00 E= 1.741455D+00
MO Center= 4.1D-03, 1.4D-12, 2.4D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.092067 1 U f 2 70 -0.829233 1 U f 0
65 -0.713059 1 U f 2 20 -0.631126 1 U pz
23 0.563133 1 U pz 63 0.541741 1 U f 0
79 -0.534483 1 U f 2 77 0.406482 1 U f 0
17 0.264515 1 U pz 26 -0.239737 1 U pz
Vector 80 Occ=0.000000D+00 E= 1.850024D+00
MO Center= 3.4D-01, -2.2D-11, -2.2D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 2.310313 1 U px 21 -2.085731 1 U px
73 0.942467 1 U f 3 15 -0.918267 1 U px
71 -0.730028 1 U f 1 24 0.683317 1 U px
66 -0.579481 1 U f 3 95 -0.560740 2 H px
5 -0.526656 1 U s 89 -0.528256 2 H s
Vector 81 Occ=0.000000D+00 E= 2.440557D+00
MO Center= 1.7D+00, -2.6D-12, -2.6D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.035376 2 H s 88 -1.644818 2 H s
90 -1.158447 2 H s 18 1.017995 1 U px
95 -0.828730 2 H px 49 -0.823031 1 U d 2
4 0.795019 1 U s 21 -0.694837 1 U px
24 -0.624492 1 U px 5 -0.556016 1 U s
Vector 82 Occ=0.000000D+00 E= 3.599480D+00
MO Center= 2.0D+00, -3.8D-13, 2.3D-13, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.258490 2 H py 96 -0.850832 2 H py
74 0.194012 1 U f -3 25 0.187360 1 U py
22 -0.141393 1 U py 50 0.123785 1 U d -2
45 0.088442 1 U d -2 19 0.060783 1 U py
67 -0.049952 1 U f -3 76 -0.050132 1 U f -1
Vector 83 Occ=0.000000D+00 E= 3.599480D+00
MO Center= 2.0D+00, 2.3D-13, -3.8D-13, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.258490 2 H pz 97 -0.850832 2 H pz
26 0.187360 1 U pz 79 0.158441 1 U f 2
23 -0.141393 1 U pz 53 -0.123785 1 U d 1
77 -0.122680 1 U f 0 48 -0.088442 1 U d 1
20 0.060783 1 U pz 11 0.045633 1 U pz
Vector 84 Occ=0.000000D+00 E= 3.822602D+00
MO Center= 1.9D+00, 4.3D-11, 4.3D-11, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.525768 1 U d 2 95 1.496612 2 H px
24 1.409454 1 U px 34 -1.410691 1 U d 2
92 -1.326524 2 H px 90 -1.287674 2 H s
6 1.230133 1 U s 37 -0.880904 1 U d 0
32 0.814464 1 U d 0 89 -0.575633 2 H s
Vector 85 Occ=0.000000D+00 E= 4.588827D+00
MO Center= 1.5D-02, -1.0D-12, -1.0D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -10.200866 1 U d 0 32 9.442525 1 U d 0
39 -5.889353 1 U d 2 34 5.451533 1 U d 2
42 -2.137498 1 U d 0 44 -1.234059 1 U d 2
47 0.932123 1 U d 0 49 0.538150 1 U d 2
52 -0.263781 1 U d 0 54 -0.152291 1 U d 2
Vector 86 Occ=0.000000D+00 E= 4.599399D+00
MO Center= 1.5D-02, -1.0D-12, -1.0D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -11.778003 1 U d -1 31 10.902653 1 U d -1
41 -2.466207 1 U d -1 46 1.074389 1 U d -1
51 -0.304043 1 U d -1
Vector 87 Occ=0.000000D+00 E= 4.664652D+00
MO Center= 2.3D-02, -8.7D-11, 7.8D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -11.803143 1 U d -2 30 10.922363 1 U d -2
40 -2.485102 1 U d -2 45 1.102256 1 U d -2
50 -0.296467 1 U d -2 38 -0.108474 1 U d 1
33 0.100379 1 U d 1 96 -0.057562 2 H py
74 0.034868 1 U f -3 22 -0.025070 1 U py
Vector 88 Occ=0.000000D+00 E= 4.664652D+00
MO Center= 2.3D-02, -8.3D-13, -8.9D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -11.803142 1 U d 1 33 10.922363 1 U d 1
43 -2.485102 1 U d 1 48 1.102256 1 U d 1
53 -0.296467 1 U d 1 35 0.108474 1 U d -2
30 -0.100379 1 U d -2 97 0.057562 2 H pz
79 -0.028485 1 U f 2 23 0.025070 1 U pz
Vector 89 Occ=0.000000D+00 E= 4.719985D+00
MO Center= 7.0D-02, 3.6D-11, 3.6D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -10.188983 1 U d 2 34 9.421608 1 U d 2
37 5.882491 1 U d 0 32 -5.439456 1 U d 0
44 -2.187479 1 U d 2 42 1.262916 1 U d 0
49 1.113423 1 U d 2 47 -0.642823 1 U d 0
6 0.372742 1 U s 24 0.341629 1 U px
Vector 90 Occ=0.000000D+00 E= 6.764545D+00
MO Center= 1.5D-02, -4.3D-14, 1.6D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 6.699192 1 U pz 11 6.238732 1 U pz
20 -5.847575 1 U pz 14 -3.154799 1 U pz
23 2.493986 1 U pz 26 -0.658708 1 U pz
97 0.031666 2 H pz 38 -0.026636 1 U d 1
Vector 91 Occ=0.000000D+00 E= 6.764546D+00
MO Center= 1.5D-02, 1.6D-11, -1.9D-15, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.699192 1 U py 10 6.238732 1 U py
19 -5.847575 1 U py 13 -3.154799 1 U py
22 2.493986 1 U py 25 -0.658708 1 U py
96 0.031665 2 H py 35 0.026636 1 U d -2
Vector 92 Occ=0.000000D+00 E= 6.998749D+00
MO Center= 2.7D-02, -6.0D-12, -6.0D-12, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.883809 1 U px 9 6.349597 1 U px
18 -6.247995 1 U px 12 -3.250714 1 U px
21 2.979623 1 U px 24 -1.147641 1 U px
90 0.535606 2 H s 6 -0.260893 1 U s
54 -0.180012 1 U d 2 5 0.133787 1 U s
Vector 93 Occ=0.000000D+00 E= 2.783744D+01
MO Center= 1.5D-02, -2.0D-15, -1.2D-12, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.147271 1 U pz 17 6.867456 1 U pz
11 -6.157878 1 U pz 20 -4.172270 1 U pz
23 1.513865 1 U pz 26 -0.391184 1 U pz
Vector 94 Occ=0.000000D+00 E= 2.783744D+01
MO Center= 1.5D-02, -1.2D-12, -4.8D-15, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.147271 1 U py 16 6.867456 1 U py
10 -6.157878 1 U py 19 -4.172270 1 U py
22 1.513865 1 U py 25 -0.391184 1 U py
Vector 95 Occ=0.000000D+00 E= 2.812879D+01
MO Center= 1.7D-02, 2.8D-13, 2.8D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.123407 1 U px 15 7.098743 1 U px
9 -6.053544 1 U px 18 -4.479722 1 U px
21 1.809922 1 U px 24 -0.658722 1 U px
90 0.290081 2 H s 6 -0.130641 1 U s
54 -0.104757 1 U d 2 5 0.075179 1 U s
Vector 96 Occ=0.000000D+00 E= 8.713946D+01
MO Center= 1.5D-02, -2.2D-14, -2.2D-14, r^2= 7.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 4.064341 1 U s 1 -2.185722 1 U s
2 1.480953 1 U s 4 -1.091590 1 U s
5 0.728792 1 U s 6 -0.241344 1 U s
7 0.135131 1 U s 89 -0.059212 2 H s
95 0.055885 2 H px 24 0.044286 1 U px
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 6 7 8 5 9 10
overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.999 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 12 11 13 14 24 27 26 15 16 17
overlap 1.000 1.000 1.000 0.977 0.983 0.945 0.945 0.939 0.970 0.962
alpha 21 22 23 24 25 26 27 28 29 30
beta 18 19 21 22 20 23 25 30 28 29
overlap 0.961 0.961 0.967 0.967 0.742 0.998 0.726 0.935 0.916 0.916
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 36 35 37 38 41 40
overlap 0.933 0.834 0.948 0.934 0.834 0.834 0.788 0.788 0.977 0.976
alpha 41 42 43 44 45 46 47 48 49 50
beta 46 45 42 43 44 47 39 52 49 48
overlap 0.999 0.998 0.998 0.967 0.967 0.768 0.603 0.855 0.915 0.907
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 50 53 56 57 59 54 55 58 60
overlap 0.984 0.984 0.961 0.976 0.976 0.985 0.993 0.993 0.997 0.994
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 63 62 64 66 65 68 67 69 70
overlap 0.995 0.998 0.998 0.999 0.997 0.998 0.998 0.998 0.987 0.988
alpha 71 72 73 74 75 76 77 78 79 80
beta 72 71 75 77 74 73 79 78 76 80
overlap 0.998 0.998 0.999 0.999 0.960 0.960 0.958 0.958 1.000 0.998
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 86 85 88 87 89 91
overlap 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 91 92 93 94 95 96
beta 90 92 93 94 95 96
overlap 1.000 1.000 0.999 0.999 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 6.0062 (Exact = 6.0000)
center of mass
--------------
x = 0.04376448 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 13.726738119328 0.000000000000
0.000000000000 0.000000000000 13.726738119328
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -18.000000 -14.000000 33.000000
1 1 0 0 -1.020139 -2.691234 -2.956966 4.628061
1 0 1 0 0.000000 0.000000 -0.000000 0.000000
1 0 0 1 0.000000 0.000000 -0.000000 0.000000
2 2 0 0 -27.953522 -23.549056 -18.316869 13.912403
2 1 1 0 -0.000000 -0.000000 0.000000 0.000000
2 1 0 1 -0.000000 -0.000000 0.000000 0.000000
2 0 2 0 -24.243758 -15.858284 -8.385474 0.000000
2 0 1 1 0.000000 0.000000 0.000000 0.000000
2 0 0 2 -24.244123 -15.858654 -8.385469 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 32
Alpha electrons : 18
Beta electrons : 14
Charge : 1
Spin multiplicity: 5
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 97
number of shells: 31
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
U 1.75 123 25.0 590
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 168
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=m06-2x formula=H1U1 charge=1 mult=5
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 U 0.028173 0.000000 0.000000 0.000005 -0.000000 -0.000000
2 H 3.726527 0.000000 0.000000 -0.000005 0.000000 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 4.40 |
----------------------------------------
| WALL | 0.04 | 4.40 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -476.98470603 -2.2D-06 0.00000 0.00000 0.00037 0.00065 371.8
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.95708 -0.00000
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -476.98470603 -2.2D-06 0.00000 0.00000 0.00037 0.00065 371.8
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.95708 -0.00000
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 U 92.0000 0.01490848 0.00000000 0.00000000
2 H 1.0000 1.97199335 0.00000000 0.00000000
Atomic Mass
-----------
U 238.050800
H 1.007825
Effective nuclear repulsion energy (a.u.) 24.8759302765
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
6.3184371046 0.0000000000 0.0000000000
Final and change from initial internal coordinates
--------------------------------------------------
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Change
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.95708 -0.07349
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 H | 1 U | 3.69835 | 1.95708
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
Task times cpu: 369.8s wall: 371.5s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
MetaGGA xc detected
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=H1U1 charge=1 mult=5
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
H 6-311++G(2d,2p) 6 10 4s2p
U stuttgart rsc 1997 25 87 8s7p6d4f
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 32
Alpha electrons : 18
Beta electrons : 14
Charge : 1
Spin multiplicity: 5
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 97
number of shells: 31
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
U 1.75 123 25.0 590
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 168
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 : 2.95144E-06
Largest S eigenvalue : 2.95144E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
2.95D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=m06-2x formula=H1U1 charge=1 mult=5
Time after variat. SCF: 373.9
Time prior to 1st pass: 373.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62235206
Stack Space remaining (MW): 62.26 62258292
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -476.9847059771 -4.86D+02 1.17D-05 2.52D-07 380.6
1.44D-06 5.67D-08
d= 0,ls=0.0,diis 2 -476.9847067584 -7.81D-07 2.05D-06 2.79D-07 387.3
2.18D-07 5.83D-08
Total DFT energy = -476.984706758378
One electron energy = -832.156347790065
Coulomb energy = 375.454707606924
Exchange-Corr. energy = -28.935564062709
Nuclear repulsion energy = 8.652497487472
Numeric. integr. density = 31.999986687903
Total iterative time = 13.4s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.244813D+01
MO Center= 1.5D-02, 2.4D-14, 2.5D-14, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.983059 1 U s 2 -0.063532 1 U s
1 -0.052487 1 U s
Vector 2 Occ=1.000000D+00 E=-7.881686D+00
MO Center= 1.5D-02, 8.4D-14, 2.6D-13, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.605254 1 U pz 17 -0.361522 1 U pz
20 -0.072148 1 U pz
Vector 3 Occ=1.000000D+00 E=-7.881685D+00
MO Center= 1.5D-02, 2.6D-13, 8.4D-14, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.605253 1 U py 16 -0.361522 1 U py
19 -0.072148 1 U py
Vector 4 Occ=1.000000D+00 E=-7.835421D+00
MO Center= 1.5D-02, 5.6D-14, 5.6D-14, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.603681 1 U px 15 -0.362173 1 U px
18 -0.069000 1 U px
Vector 5 Occ=1.000000D+00 E=-4.205269D+00
MO Center= 1.5D-02, -5.2D-14, -5.3D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.028684 1 U d -1 31 -0.046502 1 U d -1
41 -0.033387 1 U d -1
Vector 6 Occ=1.000000D+00 E=-4.193692D+00
MO Center= 1.5D-02, 1.2D-13, 2.0D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.019938 1 U d 1 33 -0.037864 1 U d 1
43 -0.033500 1 U d 1
Vector 7 Occ=1.000000D+00 E=-4.193692D+00
MO Center= 1.5D-02, 2.0D-13, 1.2D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.019939 1 U d -2 30 -0.037865 1 U d -2
40 -0.033500 1 U d -2
Vector 8 Occ=1.000000D+00 E=-4.189879D+00
MO Center= 1.5D-02, 1.4D-13, 1.4D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.887796 1 U d 0 39 0.512628 1 U d 2
32 -0.035230 1 U d 0
Vector 9 Occ=1.000000D+00 E=-4.184158D+00
MO Center= 1.5D-02, 6.9D-14, 7.2D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.883845 1 U d 2 37 -0.510348 1 U d 0
34 -0.033093 1 U d 2 4 0.028232 1 U s
44 -0.027521 1 U d 2
Vector 10 Occ=1.000000D+00 E=-2.244322D+00
MO Center= 1.2D-02, 1.1D-12, 1.1D-12, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.052800 1 U s 1 -0.558993 1 U s
2 0.527210 1 U s 5 0.457864 1 U s
3 -0.060568 1 U s 34 -0.038157 1 U d 2
Vector 11 Occ=1.000000D+00 E=-1.251368D+00
MO Center= 1.0D-02, 6.7D-12, -4.2D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.665207 1 U pz 11 0.478828 1 U pz
20 0.472529 1 U pz 17 -0.262959 1 U pz
26 0.146421 1 U pz
Vector 12 Occ=1.000000D+00 E=-1.251367D+00
MO Center= 1.0D-02, -4.2D-12, 6.8D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.665210 1 U py 10 0.478828 1 U py
19 0.472528 1 U py 16 -0.262959 1 U py
25 0.146418 1 U py
Vector 13 Occ=1.000000D+00 E=-1.217610D+00
MO Center= 3.8D-02, 9.4D-13, 9.3D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.666771 1 U px 9 0.467962 1 U px
18 0.445013 1 U px 15 -0.253165 1 U px
24 0.142556 1 U px 89 0.037554 2 H s
88 0.025607 2 H s
Vector 14 Occ=1.000000D+00 E=-5.237872D-01
MO Center= 1.4D+00, 1.6D-11, 1.6D-11, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.359956 1 U s 89 0.301412 2 H s
4 -0.279148 1 U s 90 0.226780 2 H s
49 0.217974 1 U d 2 88 0.185121 2 H s
21 -0.172824 1 U px 5 -0.151387 1 U s
47 -0.125850 1 U d 0 44 0.122821 1 U d 2
Vector 15 Occ=1.000000D+00 E=-4.993095D-01
MO Center= -1.1D-03, 3.0D-12, 3.2D-12, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.743228 1 U f -2 68 0.322717 1 U f -2
75 0.149379 1 U f -2
Vector 16 Occ=1.000000D+00 E=-4.943487D-01
MO Center= -5.8D-02, -8.5D-12, -5.8D-11, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.519819 1 U f 2 63 0.515847 1 U f 0
72 -0.228464 1 U f 2 70 0.227045 1 U f 0
77 0.113752 1 U f 0 79 -0.112642 1 U f 2
48 -0.063628 1 U d 1 43 -0.038342 1 U d 1
33 -0.037801 1 U d 1 26 -0.026888 1 U pz
Vector 17 Occ=1.000000D+00 E=-4.943486D-01
MO Center= -5.8D-02, -5.8D-11, -9.2D-12, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.726140 1 U f -3 67 0.319402 1 U f -3
74 0.158907 1 U f -3 62 -0.095024 1 U f -1
45 -0.063627 1 U d -2 69 -0.041564 1 U f -1
40 -0.038342 1 U d -2 30 -0.037801 1 U d -2
25 0.026893 1 U py
Vector 18 Occ=1.000000D+00 E=-4.064200D-01
MO Center= -2.0D-02, 3.6D-12, 3.8D-12, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.070564 1 U s 4 -0.515871 1 U s
5 -0.438491 1 U s 49 -0.242767 1 U d 2
1 0.234739 1 U s 2 -0.210588 1 U s
47 0.140181 1 U d 0 7 0.126033 1 U s
34 -0.104676 1 U d 2 54 -0.098292 1 U d 2
Vector 19 Occ=0.000000D+00 E=-2.414423D-01
MO Center= -1.6D-02, 1.0D-10, 1.0D-10, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.476072 1 U d 0 52 0.336761 1 U d 0
49 0.274862 1 U d 2 32 0.246215 1 U d 0
42 0.201423 1 U d 0 54 0.194427 1 U d 2
34 0.142153 1 U d 2 44 0.116296 1 U d 2
Vector 20 Occ=0.000000D+00 E=-2.407278D-01
MO Center= 2.3D-02, 7.9D-11, 7.9D-11, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.536732 1 U d -1 51 0.383635 1 U d -1
31 0.290979 1 U d -1 41 0.257398 1 U d -1
Vector 21 Occ=0.000000D+00 E=-2.289756D-01
MO Center= 2.9D-02, 9.6D-12, -3.8D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.516768 1 U d -2 50 0.403256 1 U d -2
30 0.278394 1 U d -2 40 0.227233 1 U d -2
62 0.108298 1 U f -1 60 0.092988 1 U f -3
69 0.052924 1 U f -1 25 -0.045446 1 U py
22 0.041655 1 U py 76 0.038408 1 U f -1
Vector 22 Occ=0.000000D+00 E=-2.289737D-01
MO Center= 2.9D-02, -3.8D-11, 9.5D-12, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.516770 1 U d 1 53 0.403262 1 U d 1
33 0.278396 1 U d 1 43 0.227238 1 U d 1
63 0.139802 1 U f 0 70 0.060858 1 U f 0
26 0.045439 1 U pz 23 -0.041650 1 U pz
77 0.035121 1 U f 0 65 0.028633 1 U f 2
Vector 23 Occ=0.000000D+00 E=-2.236462D-01
MO Center= 4.1D-02, 1.0D-11, -1.4D-10, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.495219 1 U f 2 63 0.478078 1 U f 0
72 0.233972 1 U f 2 70 0.228466 1 U f 0
77 0.154745 1 U f 0 79 0.151104 1 U f 2
48 -0.089563 1 U d 1 53 -0.071648 1 U d 1
26 0.055059 1 U pz 33 -0.048655 1 U d 1
Vector 24 Occ=0.000000D+00 E=-2.236458D-01
MO Center= 4.1D-02, -1.4D-10, 1.1D-11, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.684263 1 U f -1 69 0.324876 1 U f -1
76 0.214219 1 U f -1 45 -0.089598 1 U d -2
60 0.074654 1 U f -3 50 -0.071676 1 U d -2
25 -0.055051 1 U py 30 -0.048674 1 U d -2
40 -0.039680 1 U d -2 67 0.037322 1 U f -3
Vector 25 Occ=0.000000D+00 E=-1.992217D-01
MO Center= -6.9D-01, 7.5D-11, 7.6D-11, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.411487 1 U f 3 54 0.326893 1 U d 2
64 -0.318695 1 U f 1 7 0.298240 1 U s
90 -0.295673 2 H s 49 0.248245 1 U d 2
73 0.198608 1 U f 3 52 -0.188732 1 U d 0
91 -0.173486 2 H s 21 0.165298 1 U px
Vector 26 Occ=0.000000D+00 E=-1.954625D-01
MO Center= 3.7D-02, 3.0D-13, 9.4D-13, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.552833 1 U f 1 66 0.428194 1 U f 3
71 0.253172 1 U f 1 73 0.196092 1 U f 3
78 0.187734 1 U f 1 80 0.145412 1 U f 3
Vector 27 Occ=0.000000D+00 E=-1.779297D-01
MO Center= -6.4D-02, -8.4D-12, -8.7D-12, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.907971 1 U s 91 -0.782768 2 H s
21 0.456684 1 U px 90 -0.370314 2 H s
66 -0.297034 1 U f 3 54 0.273909 1 U d 2
24 -0.253017 1 U px 64 0.230086 1 U f 1
9 0.173484 1 U px 52 -0.158135 1 U d 0
Vector 28 Occ=0.000000D+00 E=-9.419892D-02
MO Center= -4.8D-01, 2.2D-10, 2.2D-10, r^2= 3.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.047325 1 U s 8 -0.900570 1 U s
7 -0.392773 1 U s 5 -0.297869 1 U s
91 -0.179044 2 H s 4 -0.162399 1 U s
27 0.108557 1 U px 1 0.088182 1 U s
2 -0.074667 1 U s 21 0.061793 1 U px
Vector 29 Occ=0.000000D+00 E=-9.202828D-02
MO Center= -2.6D-01, -6.0D-11, -7.5D-11, r^2= 4.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -0.928803 1 U pz 23 0.861094 1 U pz
29 -0.785028 1 U pz 11 0.229819 1 U pz
20 -0.118327 1 U pz 17 0.064978 1 U pz
58 -0.047693 1 U d 1 14 -0.043284 1 U pz
Vector 30 Occ=0.000000D+00 E=-9.202783D-02
MO Center= -2.6D-01, -7.9D-11, -6.1D-11, r^2= 4.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -0.928788 1 U py 22 0.861080 1 U py
28 -0.785035 1 U py 10 0.229815 1 U py
19 -0.118327 1 U py 16 0.064978 1 U py
55 0.047693 1 U d -2 13 -0.043284 1 U py
Vector 31 Occ=0.000000D+00 E=-6.575649D-02
MO Center= -7.7D-01, 7.4D-11, 7.4D-11, r^2= 6.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.905744 1 U px 90 -0.652232 2 H s
91 0.442123 2 H s 54 0.183779 1 U d 2
21 0.137514 1 U px 59 -0.120550 1 U d 2
6 0.114159 1 U s 52 -0.106104 1 U d 0
49 0.100246 1 U d 2 57 0.069600 1 U d 0
Vector 32 Occ=0.000000D+00 E=-4.931110D-02
MO Center= -9.2D-01, -6.5D-11, -6.5D-11, r^2= 8.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.795526 1 U d 2 91 0.651277 2 H s
90 -0.511293 2 H s 57 -0.459255 1 U d 0
54 0.186383 1 U d 2 7 -0.168775 1 U s
8 -0.125777 1 U s 52 -0.107605 1 U d 0
87 0.096578 1 U f 3 6 0.086575 1 U s
Vector 33 Occ=0.000000D+00 E=-4.862866D-02
MO Center= -6.3D-01, 3.3D-10, 3.3D-10, r^2= 9.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.989781 1 U d -1 82 -0.086593 1 U f -2
46 -0.081951 1 U d -1 51 0.057543 1 U d -1
31 -0.037349 1 U d -1
Vector 34 Occ=0.000000D+00 E=-4.860059D-02
MO Center= -6.3D-01, -1.5D-10, -1.5D-10, r^2= 9.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.857532 1 U d 0 59 0.495057 1 U d 2
47 -0.070981 1 U d 0 85 0.068826 1 U f 1
87 0.053306 1 U f 3 52 0.046604 1 U d 0
49 -0.040979 1 U d 2 32 -0.031498 1 U d 0
54 0.026898 1 U d 2
Vector 35 Occ=0.000000D+00 E=-4.782564D-02
MO Center= -1.4D+00, 2.5D-11, -5.5D-11, r^2= 9.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.979201 1 U d -2 25 0.214104 1 U py
22 -0.190001 1 U py 81 -0.117009 1 U f -3
45 -0.078341 1 U d -2 10 -0.049910 1 U py
50 0.046232 1 U d -2 28 -0.035839 1 U py
30 -0.035868 1 U d -2 83 0.030344 1 U f -1
Vector 36 Occ=0.000000D+00 E=-4.782562D-02
MO Center= -1.4D+00, -5.5D-11, 2.5D-11, r^2= 9.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.979200 1 U d 1 26 -0.214113 1 U pz
23 0.190009 1 U pz 86 0.095642 1 U f 2
48 -0.078340 1 U d 1 84 -0.073922 1 U f 0
11 0.049912 1 U pz 53 0.046231 1 U d 1
29 0.035845 1 U pz 33 -0.035867 1 U d 1
Vector 37 Occ=0.000000D+00 E=-3.547286D-02
MO Center= 3.9D-01, -2.1D-10, 1.1D-10, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.404799 1 U pz 23 -1.234966 1 U pz
29 -0.622352 1 U pz 11 -0.320949 1 U pz
20 0.168721 1 U pz 58 0.102267 1 U d 1
17 -0.092151 1 U pz 86 0.083892 1 U f 2
84 -0.065741 1 U f 0 14 0.061963 1 U pz
Vector 38 Occ=0.000000D+00 E=-3.547218D-02
MO Center= 3.9D-01, 1.1D-10, -2.1D-10, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.404811 1 U py 22 -1.234977 1 U py
28 -0.622343 1 U py 10 -0.320951 1 U py
19 0.168725 1 U py 81 0.103363 1 U f -3
55 -0.102258 1 U d -2 16 -0.092153 1 U py
13 0.061963 1 U py 74 -0.029838 1 U f -3
Vector 39 Occ=0.000000D+00 E=-3.165273D-02
MO Center= 1.5D-02, -7.6D-11, -7.7D-11, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.795658 1 U f 0 86 0.605656 1 U f 2
Vector 40 Occ=0.000000D+00 E=-3.165273D-02
MO Center= 1.5D-02, -7.6D-11, -7.6D-11, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.966050 1 U f -1 81 0.258147 1 U f -3
Vector 41 Occ=0.000000D+00 E=-3.116627D-02
MO Center= 6.6D-01, -7.9D-11, -7.9D-11, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.996198 1 U f -2 56 0.085964 1 U d -1
Vector 42 Occ=0.000000D+00 E=-3.115121D-02
MO Center= 6.6D-01, -8.4D-11, -8.4D-11, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.787508 1 U f 1 87 0.610049 1 U f 3
57 -0.074879 1 U d 0 59 -0.043235 1 U d 2
Vector 43 Occ=0.000000D+00 E=-3.080576D-02
MO Center= 9.7D-01, 5.6D-12, 5.4D-12, r^2= 1.2D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.783027 1 U f 3 85 -0.606578 1 U f 1
91 -0.158138 2 H s 90 0.112668 2 H s
59 -0.079785 1 U d 2 8 0.057113 1 U s
6 0.055296 1 U s 57 0.046068 1 U d 0
54 -0.039511 1 U d 2 7 -0.032682 1 U s
Vector 44 Occ=0.000000D+00 E=-3.075380D-02
MO Center= 1.3D+00, -2.9D-11, 7.7D-11, r^2= 1.2D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.953330 1 U f -3 83 -0.255030 1 U f -1
55 0.130497 1 U d -2 25 -0.118793 1 U py
22 0.103761 1 U py 28 0.068398 1 U py
10 0.026856 1 U py
Vector 45 Occ=0.000000D+00 E=-3.075379D-02
MO Center= 1.3D+00, 7.7D-11, -3.0D-11, r^2= 1.2D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.785406 1 U f 2 84 -0.597511 1 U f 0
58 -0.130496 1 U d 1 26 -0.118768 1 U pz
23 0.103739 1 U pz 29 0.068388 1 U pz
11 0.026851 1 U pz
Vector 46 Occ=0.000000D+00 E=-2.025254D-02
MO Center= 3.6D+00, 1.3D-10, 1.3D-10, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -1.520524 2 H s 6 1.510184 1 U s
7 -1.298117 1 U s 90 1.011675 2 H s
8 0.936304 1 U s 27 0.417034 1 U px
5 -0.314175 1 U s 54 -0.259052 1 U d 2
59 0.241135 1 U d 2 4 -0.185812 1 U s
Vector 47 Occ=0.000000D+00 E=-1.080175D-03
MO Center= -4.3D-02, -5.3D-11, -5.2D-11, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.444880 1 U s 6 -2.834450 1 U s
91 -2.307508 2 H s 90 1.543520 2 H s
5 0.697546 1 U s 27 0.465566 1 U px
8 -0.445244 1 U s 54 -0.440542 1 U d 2
52 0.254345 1 U d 0 59 0.221767 1 U d 2
Vector 48 Occ=0.000000D+00 E= 6.523044D-02
MO Center= -9.8D-02, -3.8D-11, -3.8D-11, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.914478 1 U d 2 49 -0.773125 1 U d 2
91 -0.551168 2 H s 52 -0.527941 1 U d 0
7 0.516782 1 U s 47 0.446339 1 U d 0
6 -0.419956 1 U s 24 -0.327834 1 U px
34 -0.319793 1 U d 2 90 0.260184 2 H s
Vector 49 Occ=0.000000D+00 E= 7.482737D-02
MO Center= 9.5D-03, 2.4D-11, 2.4D-11, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.207386 1 U d -1 46 -0.853725 1 U d -1
31 -0.353175 1 U d -1 41 -0.171539 1 U d -1
56 -0.147064 1 U d -1 36 0.140390 1 U d -1
Vector 50 Occ=0.000000D+00 E= 7.878010D-02
MO Center= 8.5D-03, -2.5D-11, -2.5D-11, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.048056 1 U d 0 47 -0.761616 1 U d 0
54 0.605067 1 U d 2 49 -0.439696 1 U d 2
32 -0.308075 1 U d 0 34 -0.177856 1 U d 2
42 -0.135285 1 U d 0 37 0.127938 1 U d 0
57 -0.124885 1 U d 0 44 -0.078103 1 U d 2
Vector 51 Occ=0.000000D+00 E= 8.409427D-02
MO Center= 2.5D-02, 6.8D-11, 1.5D-12, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.209552 1 U d -2 45 -0.888495 1 U d -2
30 -0.364869 1 U d -2 40 -0.155723 1 U d -2
35 0.152836 1 U d -2 55 -0.141805 1 U d -2
25 0.040442 1 U py 22 -0.028604 1 U py
Vector 52 Occ=0.000000D+00 E= 8.409447D-02
MO Center= 2.5D-02, 1.5D-12, 6.8D-11, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.209551 1 U d 1 48 -0.888495 1 U d 1
33 -0.364870 1 U d 1 43 -0.155723 1 U d 1
38 0.152836 1 U d 1 58 -0.141805 1 U d 1
26 -0.040443 1 U pz 23 0.028605 1 U pz
Vector 53 Occ=0.000000D+00 E= 1.772850D-01
MO Center= 2.7D-02, -1.5D-11, -1.5D-11, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.845284 1 U px 21 -1.348364 1 U px
54 0.702185 1 U d 2 7 0.582519 1 U s
90 -0.584064 2 H s 91 -0.535976 2 H s
6 0.435709 1 U s 52 -0.405409 1 U d 0
89 -0.344521 2 H s 80 0.335665 1 U f 3
Vector 54 Occ=0.000000D+00 E= 2.817993D-01
MO Center= 1.9D-01, 4.4D-12, -7.4D-11, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.738315 1 U f 2 77 -0.656631 1 U f 0
65 -0.232726 1 U f 2 63 0.205746 1 U f 0
72 -0.170163 1 U f 2 97 0.155495 2 H pz
70 0.146613 1 U f 0 53 0.031010 1 U d 1
48 0.027559 1 U d 1
Vector 55 Occ=0.000000D+00 E= 2.818009D-01
MO Center= 1.9D-01, -7.4D-11, 4.4D-12, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.971227 1 U f -3 60 -0.305167 1 U f -3
67 -0.220108 1 U f -3 76 -0.181629 1 U f -1
96 0.155498 2 H py 62 0.058011 1 U f -1
69 0.044757 1 U f -1 50 -0.031009 1 U d -2
45 -0.027561 1 U d -2
Vector 56 Occ=0.000000D+00 E= 2.919215D-01
MO Center= 2.4D-02, -4.0D-13, -3.9D-13, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.078769 1 U f -2 61 -0.301504 1 U f -2
68 -0.239781 1 U f -2
Vector 57 Occ=0.000000D+00 E= 2.958419D-01
MO Center= 1.5D-02, -3.3D-11, -6.6D-12, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.048431 1 U f -1 62 -0.346420 1 U f -1
69 -0.269976 1 U f -1 74 0.204226 1 U f -3
60 -0.066684 1 U f -3 67 -0.048686 1 U f -3
Vector 58 Occ=0.000000D+00 E= 2.958421D-01
MO Center= 1.5D-02, -6.5D-12, -3.3D-11, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.803458 1 U f 0 79 0.703826 1 U f 2
63 -0.264850 1 U f 0 65 -0.233040 1 U f 2
70 -0.203811 1 U f 0 72 -0.183626 1 U f 2
Vector 59 Occ=0.000000D+00 E= 2.961020D-01
MO Center= 2.5D-02, 2.3D-11, 2.3D-11, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.844207 1 U f 1 80 0.653929 1 U f 3
64 -0.283464 1 U f 1 71 -0.224636 1 U f 1
66 -0.219572 1 U f 3 73 -0.174004 1 U f 3
Vector 60 Occ=0.000000D+00 E= 3.014589D-01
MO Center= 2.1D+00, 8.4D-11, 8.4D-11, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 4.192365 2 H s 91 -2.087807 2 H s
24 -1.766123 1 U px 6 -1.213447 1 U s
89 -1.119914 2 H s 21 0.820542 1 U px
54 -0.706678 1 U d 2 7 0.626403 1 U s
52 0.408001 1 U d 0 80 0.296160 1 U f 3
Vector 61 Occ=0.000000D+00 E= 4.869251D-01
MO Center= -6.7D-02, -6.0D-12, -6.0D-12, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.042621 1 U px 89 -1.859070 2 H s
6 1.454199 1 U s 21 -1.212210 1 U px
80 -1.154912 1 U f 3 78 0.894599 1 U f 1
5 -0.705462 1 U s 54 0.599406 1 U d 2
49 0.387976 1 U d 2 52 -0.346066 1 U d 0
Vector 62 Occ=0.000000D+00 E= 6.959525D-01
MO Center= 1.4D+00, 1.4D-11, 1.2D-12, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.299617 2 H py 74 -0.740807 1 U f -3
25 -0.450868 1 U py 50 -0.384791 1 U d -2
22 0.284766 1 U py 40 -0.231929 1 U d -2
76 0.190332 1 U f -1 67 0.108562 1 U f -3
93 -0.077863 2 H py 35 -0.069033 1 U d -2
Vector 63 Occ=0.000000D+00 E= 6.959526D-01
MO Center= 1.4D+00, 1.2D-12, 1.4D-11, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.299617 2 H pz 79 -0.604119 1 U f 2
77 0.469103 1 U f 0 26 -0.450870 1 U pz
53 0.384792 1 U d 1 23 0.284769 1 U pz
43 0.231931 1 U d 1 72 0.089868 1 U f 2
94 -0.077863 2 H pz 38 0.069034 1 U d 1
Vector 64 Occ=0.000000D+00 E= 8.007497D-01
MO Center= 4.6D-01, 1.8D-11, 1.8D-11, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.413556 1 U s 6 -4.267203 1 U s
4 -3.887712 1 U s 90 2.187141 2 H s
24 -2.038912 1 U px 7 2.024188 1 U s
95 -1.251020 2 H px 49 -0.995112 1 U d 2
91 -0.963524 2 H s 2 -0.801140 1 U s
Vector 65 Occ=0.000000D+00 E= 9.256416D-01
MO Center= 1.8D-02, 4.5D-13, 3.9D-13, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.919750 1 U d -1 46 -1.899268 1 U d -1
36 1.092652 1 U d -1 51 0.728646 1 U d -1
31 -0.447997 1 U d -1 56 -0.037562 1 U d -1
Vector 66 Occ=0.000000D+00 E= 9.331773D-01
MO Center= 1.8D-02, -3.9D-12, -3.9D-12, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.666528 1 U d 0 47 -1.630771 1 U d 0
44 0.962173 1 U d 2 37 0.941047 1 U d 0
49 -0.941531 1 U d 2 52 0.624475 1 U d 0
39 0.543317 1 U d 2 32 -0.380174 1 U d 0
54 0.360539 1 U d 2 34 -0.219497 1 U d 2
Vector 67 Occ=0.000000D+00 E= 9.648948D-01
MO Center= 1.6D-01, -2.3D-11, 5.3D-12, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.929294 1 U d -2 45 -1.937232 1 U d -2
35 1.116152 1 U d -2 50 0.640620 1 U d -2
30 -0.473816 1 U d -2 96 0.336713 2 H py
74 -0.166352 1 U f -3 25 -0.111255 1 U py
22 0.053831 1 U py 76 0.043230 1 U f -1
Vector 68 Occ=0.000000D+00 E= 9.648958D-01
MO Center= 1.6D-01, 5.2D-12, -2.3D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.929294 1 U d 1 48 -1.937232 1 U d 1
38 1.116152 1 U d 1 53 0.640619 1 U d 1
33 -0.473816 1 U d 1 97 -0.336714 2 H pz
79 0.136046 1 U f 2 26 0.111255 1 U pz
77 -0.105041 1 U f 0 23 -0.053830 1 U pz
Vector 69 Occ=0.000000D+00 E= 1.004739D+00
MO Center= 1.7D-01, 2.1D-11, 2.1D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -1.733832 1 U d 2 44 1.685849 1 U d 2
47 1.001029 1 U d 0 39 0.975148 1 U d 2
42 -0.973326 1 U d 0 89 0.878711 2 H s
90 -0.624547 2 H s 37 -0.563000 1 U d 0
54 0.556668 1 U d 2 5 0.519957 1 U s
Vector 70 Occ=0.000000D+00 E= 1.116149D+00
MO Center= 1.1D+00, -1.7D-11, -1.7D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.039255 1 U s 24 -2.869988 1 U px
5 -2.589046 1 U s 90 2.390901 2 H s
95 -1.841086 2 H px 49 -1.681636 1 U d 2
21 1.309608 1 U px 89 0.994834 2 H s
6 -0.973057 1 U s 47 0.970891 1 U d 0
Vector 71 Occ=0.000000D+00 E= 1.494113D+00
MO Center= 1.6D-02, -8.1D-12, -5.8D-14, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 4.431574 1 U py 22 -3.729637 1 U py
16 -1.823075 1 U py 25 1.342964 1 U py
10 0.289927 1 U py 67 0.118459 1 U f -3
60 -0.071356 1 U f -3 96 -0.044515 2 H py
28 -0.042763 1 U py 74 -0.039606 1 U f -3
Vector 72 Occ=0.000000D+00 E= 1.494114D+00
MO Center= 1.6D-02, -7.2D-14, -8.1D-12, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.431575 1 U pz 23 -3.729640 1 U pz
17 -1.823074 1 U pz 26 1.342966 1 U pz
11 0.289928 1 U pz 72 0.093697 1 U f 2
70 -0.077249 1 U f 0 65 -0.056113 1 U f 2
63 0.046784 1 U f 0 97 -0.044515 2 H pz
Vector 73 Occ=0.000000D+00 E= 1.643737D+00
MO Center= 7.9D-02, -6.2D-12, -6.2D-12, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 4.054944 1 U px 21 -3.722420 1 U px
24 1.926711 1 U px 15 -1.633594 1 U px
90 -0.708811 2 H s 73 -0.520446 1 U f 3
6 0.443082 1 U s 71 0.403132 1 U f 1
66 0.340586 1 U f 3 54 0.276392 1 U d 2
Vector 74 Occ=0.000000D+00 E= 1.665966D+00
MO Center= 1.6D-02, 5.6D-11, 5.7D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.392653 1 U f -2 61 -0.868666 1 U f -2
75 -0.655272 1 U f -2
Vector 75 Occ=0.000000D+00 E= 1.666347D+00
MO Center= 1.3D-02, -3.4D-12, -6.1D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.185743 1 U f -1 62 -0.760972 1 U f -1
67 0.718317 1 U f -3 76 -0.554317 1 U f -1
60 -0.447904 1 U f -3 74 -0.359390 1 U f -3
19 -0.128766 1 U py 22 0.112483 1 U py
16 0.053458 1 U py 25 -0.047854 1 U py
Vector 76 Occ=0.000000D+00 E= 1.666349D+00
MO Center= 1.3D-02, -5.9D-11, -3.5D-12, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.293937 1 U f 0 63 -0.820064 1 U f 0
77 -0.623540 1 U f 0 72 0.497682 1 U f 2
65 -0.327409 1 U f 2 79 -0.218220 1 U f 2
20 0.128675 1 U pz 23 -0.112402 1 U pz
17 -0.053420 1 U pz 26 0.047821 1 U pz
Vector 77 Occ=0.000000D+00 E= 1.681902D+00
MO Center= -3.2D-03, 3.9D-12, 7.5D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.302762 1 U f 2 65 -0.812687 1 U f 2
79 -0.663223 1 U f 2 70 -0.514117 1 U f 0
20 -0.393247 1 U pz 23 0.355313 1 U pz
63 0.308821 1 U f 0 77 0.282422 1 U f 0
17 0.164418 1 U pz 26 -0.156775 1 U pz
Vector 78 Occ=0.000000D+00 E= 1.681903D+00
MO Center= -3.2D-03, 7.5D-12, 3.9D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.204138 1 U f -3 60 -0.741761 1 U f -3
69 -0.715227 1 U f -1 74 -0.629373 1 U f -3
62 0.453459 1 U f -1 19 -0.393244 1 U py
22 0.355310 1 U py 76 0.351440 1 U f -1
16 0.164417 1 U py 25 -0.156773 1 U py
Vector 79 Occ=0.000000D+00 E= 1.694477D+00
MO Center= 1.7D-02, 7.9D-12, 8.0D-12, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.094827 1 U f 1 73 0.848047 1 U f 3
64 -0.698389 1 U f 1 66 -0.540968 1 U f 3
78 -0.511395 1 U f 1 80 -0.396123 1 U f 3
Vector 80 Occ=0.000000D+00 E= 1.819019D+00
MO Center= 3.0D-01, -1.3D-11, -1.3D-11, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 2.199622 1 U px 21 -1.995946 1 U px
73 0.977488 1 U f 3 15 -0.865945 1 U px
71 -0.757158 1 U f 1 24 0.622093 1 U px
95 -0.595175 2 H px 66 -0.584766 1 U f 3
5 -0.553251 1 U s 4 0.533995 1 U s
Vector 81 Occ=0.000000D+00 E= 2.466937D+00
MO Center= 1.8D+00, -2.9D-12, -2.9D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.060119 2 H s 88 -1.659524 2 H s
90 -1.144748 2 H s 18 0.927616 1 U px
49 -0.833070 1 U d 2 95 -0.831080 2 H px
4 0.788001 1 U s 24 -0.669490 1 U px
21 -0.612962 1 U px 5 -0.548864 1 U s
Vector 82 Occ=0.000000D+00 E= 3.648166D+00
MO Center= 2.0D+00, 1.5D-14, 2.4D-13, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.258538 2 H py 96 -0.851127 2 H py
74 0.194675 1 U f -3 25 0.184340 1 U py
22 -0.135011 1 U py 50 0.125808 1 U d -2
45 0.087621 1 U d -2 19 0.053642 1 U py
76 -0.050206 1 U f -1 67 -0.048907 1 U f -3
Vector 83 Occ=0.000000D+00 E= 3.648167D+00
MO Center= 2.0D+00, 2.4D-13, 2.2D-14, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.258538 2 H pz 97 -0.851127 2 H pz
26 0.184340 1 U pz 79 0.158905 1 U f 2
23 -0.135011 1 U pz 53 -0.125808 1 U d 1
77 -0.123159 1 U f 0 48 -0.087621 1 U d 1
20 0.053642 1 U pz 11 0.046564 1 U pz
Vector 84 Occ=0.000000D+00 E= 3.822232D+00
MO Center= 1.9D+00, 4.7D-11, 4.7D-11, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.610948 1 U d 2 34 -1.488295 1 U d 2
95 1.488629 2 H px 24 1.393271 1 U px
92 -1.324892 2 H px 90 -1.296304 2 H s
6 1.218932 1 U s 37 -0.930080 1 U d 0
32 0.859266 1 U d 0 89 -0.544729 2 H s
Vector 85 Occ=0.000000D+00 E= 4.568682D+00
MO Center= 1.5D-02, -1.5D-12, -1.5D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -11.790903 1 U d -1 31 10.910146 1 U d -1
41 -2.488860 1 U d -1 46 1.100294 1 U d -1
51 -0.314953 1 U d -1
Vector 86 Occ=0.000000D+00 E= 4.572944D+00
MO Center= 1.5D-02, -1.7D-12, -1.7D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -10.211864 1 U d 0 32 9.448876 1 U d 0
39 -5.895851 1 U d 2 34 5.455338 1 U d 2
42 -2.155388 1 U d 0 44 -1.244419 1 U d 2
47 0.953864 1 U d 0 49 0.550716 1 U d 2
52 -0.273133 1 U d 0 54 -0.157694 1 U d 2
Vector 87 Occ=0.000000D+00 E= 4.610871D+00
MO Center= 2.4D-02, 1.7D-13, -1.0D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -11.811981 1 U d 1 33 10.927339 1 U d 1
43 -2.501787 1 U d 1 48 1.119607 1 U d 1
53 -0.305294 1 U d 1 97 0.055570 2 H pz
35 -0.033293 1 U d -2 30 0.030800 1 U d -2
79 -0.027735 1 U f 2 23 0.025892 1 U pz
Vector 88 Occ=0.000000D+00 E= 4.610871D+00
MO Center= 2.4D-02, -1.0D-10, -3.9D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -11.811981 1 U d -2 30 10.927339 1 U d -2
40 -2.501787 1 U d -2 45 1.119607 1 U d -2
50 -0.305294 1 U d -2 96 -0.055570 2 H py
74 0.033794 1 U f -3 38 0.033293 1 U d 1
33 -0.030800 1 U d 1 22 -0.025892 1 U py
Vector 89 Occ=0.000000D+00 E= 4.668378D+00
MO Center= 7.2D-02, 4.2D-11, 4.2D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -10.189276 1 U d 2 34 9.418146 1 U d 2
37 5.882811 1 U d 0 32 -5.437596 1 U d 0
44 -2.206426 1 U d 2 42 1.273887 1 U d 0
49 1.145129 1 U d 2 47 -0.661144 1 U d 0
6 0.371258 1 U s 24 0.357746 1 U px
Vector 90 Occ=0.000000D+00 E= 6.721805D+00
MO Center= 1.5D-02, 1.8D-11, 2.1D-13, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.708737 1 U py 10 6.234409 1 U py
19 -5.860578 1 U py 13 -3.145449 1 U py
22 2.508125 1 U py 25 -0.666613 1 U py
35 0.032767 1 U d -2 96 0.030933 2 H py
30 -0.029863 1 U d -2
Vector 91 Occ=0.000000D+00 E= 6.721806D+00
MO Center= 1.5D-02, 2.8D-13, 1.8D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 6.708737 1 U pz 11 6.234409 1 U pz
20 -5.860579 1 U pz 14 -3.145449 1 U pz
23 2.508125 1 U pz 26 -0.666613 1 U pz
38 -0.032768 1 U d 1 97 0.030933 2 H pz
33 0.029863 1 U d 1
Vector 92 Occ=0.000000D+00 E= 6.929992D+00
MO Center= 2.7D-02, -6.7D-12, -6.7D-12, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.892947 1 U px 9 6.342497 1 U px
18 -6.256888 1 U px 12 -3.237162 1 U px
21 2.987826 1 U px 24 -1.151866 1 U px
90 0.539069 2 H s 6 -0.260208 1 U s
54 -0.182056 1 U d 2 5 0.133343 1 U s
Vector 93 Occ=0.000000D+00 E= 2.781413D+01
MO Center= 1.5D-02, 1.9D-14, -1.5D-12, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.149834 1 U pz 17 6.863302 1 U pz
11 -6.163681 1 U pz 20 -4.171252 1 U pz
23 1.515028 1 U pz 26 -0.392093 1 U pz
13 -0.045781 1 U py 16 -0.030957 1 U py
10 0.027801 1 U py
Vector 94 Occ=0.000000D+00 E= 2.781413D+01
MO Center= 1.5D-02, -1.5D-12, 6.2D-15, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.149834 1 U py 16 6.863302 1 U py
10 -6.163682 1 U py 19 -4.171252 1 U py
22 1.515028 1 U py 25 -0.392093 1 U py
14 0.045781 1 U pz 17 0.030957 1 U pz
11 -0.027801 1 U pz
Vector 95 Occ=0.000000D+00 E= 2.807851D+01
MO Center= 1.7D-02, 3.7D-13, 3.7D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.127326 1 U px 15 7.092419 1 U px
9 -6.062106 1 U px 18 -4.477277 1 U px
21 1.810240 1 U px 24 -0.658981 1 U px
90 0.290290 2 H s 6 -0.130302 1 U s
54 -0.104991 1 U d 2 5 0.074921 1 U s
Vector 96 Occ=0.000000D+00 E= 8.714807D+01
MO Center= 1.5D-02, -2.3D-14, -2.3D-14, r^2= 7.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 4.064280 1 U s 1 -2.185766 1 U s
2 1.481000 1 U s 4 -1.091494 1 U s
5 0.728838 1 U s 6 -0.241427 1 U s
7 0.135157 1 U s 89 -0.059262 2 H s
95 0.055900 2 H px 24 0.044320 1 U px
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.239085D+01
MO Center= 1.5D-02, -1.8D-14, -1.8D-14, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.982726 1 U s 2 -0.063745 1 U s
1 -0.052237 1 U s
Vector 2 Occ=1.000000D+00 E=-7.825491D+00
MO Center= 1.5D-02, 2.3D-13, 6.7D-14, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.600024 1 U pz 17 -0.356041 1 U pz
20 -0.076862 1 U pz
Vector 3 Occ=1.000000D+00 E=-7.825489D+00
MO Center= 1.5D-02, 6.8D-14, 2.3D-13, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.600024 1 U py 16 -0.356041 1 U py
19 -0.076862 1 U py
Vector 4 Occ=1.000000D+00 E=-7.750155D+00
MO Center= 1.5D-02, -2.2D-14, -2.2D-14, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.596005 1 U px 15 -0.353672 1 U px
18 -0.077093 1 U px
Vector 5 Occ=1.000000D+00 E=-4.143478D+00
MO Center= 1.5D-02, 3.7D-13, 3.7D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.879702 1 U d 0 39 0.507875 1 U d 2
32 -0.028566 1 U d 0 42 -0.028592 1 U d 0
Vector 6 Occ=1.000000D+00 E=-4.130522D+00
MO Center= 1.5D-02, -3.3D-14, -3.2D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.011695 1 U d -1 41 -0.034028 1 U d -1
31 -0.029278 1 U d -1
Vector 7 Occ=1.000000D+00 E=-4.074498D+00
MO Center= 1.5D-02, 1.7D-13, 1.2D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.000563 1 U d 1 43 -0.036564 1 U d 1
Vector 8 Occ=1.000000D+00 E=-4.074498D+00
MO Center= 1.5D-02, 1.3D-13, 1.9D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.000564 1 U d -2 40 -0.036564 1 U d -2
Vector 9 Occ=1.000000D+00 E=-4.067016D+00
MO Center= 1.5D-02, 4.8D-14, 4.9D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.864278 1 U d 2 37 -0.498970 1 U d 0
4 0.031617 1 U s 44 -0.031092 1 U d 2
Vector 10 Occ=1.000000D+00 E=-2.201028D+00
MO Center= 1.1D-02, 3.1D-12, 3.1D-12, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.040187 1 U s 1 -0.556026 1 U s
2 0.524297 1 U s 5 0.466446 1 U s
3 -0.061385 1 U s 34 -0.051895 1 U d 2
39 0.033912 1 U d 2 32 0.029963 1 U d 0
Vector 11 Occ=1.000000D+00 E=-1.207788D+00
MO Center= 7.8D-03, 4.8D-12, -1.2D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.666150 1 U py 10 0.485472 1 U py
19 0.464624 1 U py 16 -0.257251 1 U py
25 0.149655 1 U py
Vector 12 Occ=1.000000D+00 E=-1.207787D+00
MO Center= 7.8D-03, -1.3D-12, 4.8D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.666149 1 U pz 11 0.485472 1 U pz
20 0.464627 1 U pz 17 -0.257252 1 U pz
26 0.149654 1 U pz
Vector 13 Occ=1.000000D+00 E=-1.162059D+00
MO Center= 3.6D-02, 3.7D-12, 3.7D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.666570 1 U px 9 0.472423 1 U px
18 0.421549 1 U px 15 -0.239865 1 U px
24 0.157455 1 U px 89 0.036421 2 H s
88 0.026550 2 H s
Vector 14 Occ=1.000000D+00 E=-5.047066D-01
MO Center= 1.4D+00, -4.1D-12, -4.1D-12, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.496563 1 U s 4 -0.308547 1 U s
89 0.304889 2 H s 5 -0.262772 1 U s
90 0.247618 2 H s 88 0.181877 2 H s
21 -0.178100 1 U px 49 0.166271 1 U d 2
1 0.145801 1 U s 2 -0.131441 1 U s
Vector 15 Occ=0.000000D+00 E=-3.205680D-01
MO Center= 3.5D-02, 1.8D-11, 1.8D-11, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.632349 1 U s 7 0.526184 1 U s
5 -0.477089 1 U s 54 -0.315268 1 U d 2
4 -0.220743 1 U s 52 0.182035 1 U d 0
21 0.176872 1 U px 49 -0.158807 1 U d 2
1 0.141430 1 U s 91 -0.139644 2 H s
Vector 16 Occ=0.000000D+00 E=-2.667720D-01
MO Center= -3.8D-02, 1.1D-11, 1.2D-11, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.583435 1 U d 0 54 0.336840 1 U d 2
47 0.265718 1 U d 0 32 0.174950 1 U d 0
42 0.172472 1 U d 0 49 0.153418 1 U d 2
34 0.101008 1 U d 2 44 0.099578 1 U d 2
78 0.028309 1 U f 1
Vector 17 Occ=0.000000D+00 E=-2.646899D-01
MO Center= -3.5D-02, 4.3D-11, 4.3D-11, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.685796 1 U d -1 46 0.297753 1 U d -1
31 0.199472 1 U d -1 41 0.193361 1 U d -1
75 -0.034540 1 U f -2
Vector 18 Occ=0.000000D+00 E=-2.211763D-01
MO Center= -1.4D-01, -4.2D-11, -3.6D-12, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.593087 1 U d -2 45 0.385819 1 U d -2
30 0.216214 1 U d -2 40 0.198957 1 U d -2
22 0.108285 1 U py 25 -0.108278 1 U py
10 0.030389 1 U py 60 -0.030530 1 U f -3
74 -0.028439 1 U f -3
Vector 19 Occ=0.000000D+00 E=-2.211755D-01
MO Center= -1.4D-01, -3.6D-12, -4.2D-11, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.593092 1 U d 1 48 0.385814 1 U d 1
33 0.216213 1 U d 1 43 0.198957 1 U d 1
23 -0.108287 1 U pz 26 0.108281 1 U pz
11 -0.030389 1 U pz
Vector 20 Occ=0.000000D+00 E=-2.018534D-01
MO Center= -1.3D+00, 4.9D-11, 4.8D-11, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.909650 1 U s 54 0.665721 1 U d 2
90 -0.663588 2 H s 91 -0.581372 2 H s
52 -0.384353 1 U d 0 21 0.343207 1 U px
6 0.236853 1 U s 9 0.156759 1 U px
5 -0.147416 1 U s 49 0.129072 1 U d 2
Vector 21 Occ=0.000000D+00 E=-1.847334D-01
MO Center= 1.5D-02, -1.9D-11, -1.7D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.538310 1 U f 0 65 0.402178 1 U f 2
77 0.250004 1 U f 0 70 0.239871 1 U f 0
79 0.191577 1 U f 2 72 0.177686 1 U f 2
Vector 22 Occ=0.000000D+00 E=-1.847333D-01
MO Center= 1.5D-02, -1.7D-11, -1.9D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.647600 1 U f -1 76 0.304552 1 U f -1
69 0.287365 1 U f -1 60 0.179277 1 U f -3
67 0.080821 1 U f -3 74 0.080323 1 U f -3
Vector 23 Occ=0.000000D+00 E=-1.458648D-01
MO Center= 4.3D-02, -1.0D-11, -1.0D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.527104 1 U f 1 66 0.408289 1 U f 3
71 0.246318 1 U f 1 78 0.238878 1 U f 1
73 0.190796 1 U f 3 80 0.185032 1 U f 3
52 -0.037175 1 U d 0
Vector 24 Occ=0.000000D+00 E=-1.355355D-01
MO Center= 4.1D-02, 5.1D-12, 5.2D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.662033 1 U f -2 68 0.311504 1 U f -2
75 0.309654 1 U f -2 51 0.039406 1 U d -1
Vector 25 Occ=0.000000D+00 E=-1.307226D-01
MO Center= 4.0D-01, 7.9D-11, 8.0D-11, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 0.866077 2 H s 7 -0.586786 1 U s
66 0.443327 1 U f 3 64 -0.343397 1 U f 1
80 0.255398 1 U f 3 90 -0.215201 2 H s
21 -0.210743 1 U px 73 0.203130 1 U f 3
78 -0.197829 1 U f 1 71 -0.157342 1 U f 1
Vector 26 Occ=0.000000D+00 E=-1.231782D-01
MO Center= 3.5D-02, -6.5D-11, 3.4D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.613449 1 U f -3 74 0.339379 1 U f -3
22 0.303591 1 U py 67 0.278579 1 U f -3
25 -0.265314 1 U py 62 -0.167302 1 U f -1
76 -0.095669 1 U f -1 19 -0.088422 1 U py
69 -0.075037 1 U f -1 28 -0.071479 1 U py
Vector 27 Occ=0.000000D+00 E=-1.231782D-01
MO Center= 3.5D-02, -7.1D-13, -6.9D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.507927 1 U f 2 63 -0.382512 1 U f 0
23 0.303632 1 U pz 79 0.283464 1 U f 2
26 -0.265355 1 U pz 72 0.229917 1 U f 2
77 -0.209717 1 U f 0 70 -0.174278 1 U f 0
20 -0.088435 1 U pz 29 -0.071489 1 U pz
Vector 28 Occ=0.000000D+00 E=-1.039947D-01
MO Center= 6.7D-02, 7.4D-12, -1.4D-10, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -1.367143 1 U pz 23 1.314850 1 U pz
29 -0.509210 1 U pz 11 0.328347 1 U pz
20 -0.302692 1 U pz 17 0.160895 1 U pz
65 -0.111981 1 U f 2 72 -0.084526 1 U f 2
63 0.075829 1 U f 0 14 -0.067631 1 U pz
Vector 29 Occ=0.000000D+00 E=-1.039936D-01
MO Center= 6.7D-02, -1.4D-10, 7.3D-12, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -1.367137 1 U py 22 1.314842 1 U py
28 -0.509223 1 U py 10 0.328346 1 U py
19 -0.302686 1 U py 16 0.160891 1 U py
60 -0.128504 1 U f -3 67 -0.099123 1 U f -3
74 0.068196 1 U f -3 13 -0.067630 1 U py
Vector 30 Occ=0.000000D+00 E=-8.712715D-02
MO Center= 2.8D-01, 2.1D-10, 2.1D-10, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.875288 1 U s 7 -1.259557 1 U s
5 -0.557021 1 U s 8 -0.559371 1 U s
4 -0.222505 1 U s 91 -0.159818 2 H s
90 0.152769 2 H s 1 0.140983 1 U s
49 -0.129395 1 U d 2 24 -0.117382 1 U px
Vector 31 Occ=0.000000D+00 E=-5.707514D-02
MO Center= 6.7D-01, -5.0D-11, -4.9D-11, r^2= 5.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.853576 1 U px 90 -0.847992 2 H s
6 0.649315 1 U s 91 0.607894 2 H s
7 -0.397135 1 U s 54 0.374755 1 U d 2
52 -0.216372 1 U d 0 5 -0.193687 1 U s
21 0.166287 1 U px 66 -0.124953 1 U f 3
Vector 32 Occ=0.000000D+00 E=-4.836499D-02
MO Center= -3.1D+00, 5.9D-11, 5.9D-11, r^2= 6.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.466467 1 U s 6 -1.236662 1 U s
91 -0.884725 2 H s 59 -0.649298 1 U d 2
90 0.615184 2 H s 54 -0.384346 1 U d 2
57 0.374921 1 U d 0 27 0.366413 1 U px
8 -0.343669 1 U s 5 0.315313 1 U s
Vector 33 Occ=0.000000D+00 E=-4.597459D-02
MO Center= -3.5D-01, 1.8D-09, 1.8D-09, r^2= 7.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.759039 1 U d 0 59 0.438292 1 U d 2
47 -0.421874 1 U d 0 52 0.375784 1 U d 0
49 -0.243579 1 U d 2 54 0.216979 1 U d 2
32 -0.190343 1 U d 0 34 -0.109899 1 U d 2
37 0.101522 1 U d 0 39 0.058615 1 U d 2
Vector 34 Occ=0.000000D+00 E=-4.538775D-02
MO Center= -3.8D-01, -6.1D-10, -6.1D-10, r^2= 8.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.895399 1 U d -1 46 -0.450371 1 U d -1
51 0.388470 1 U d -1 31 -0.203914 1 U d -1
36 0.109182 1 U d -1 82 -0.058279 1 U f -2
41 -0.035540 1 U d -1
Vector 35 Occ=0.000000D+00 E=-4.371546D-02
MO Center= -3.7D+00, 2.5D-10, -9.9D-10, r^2= 6.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.766827 1 U d 1 26 -0.650462 1 U pz
23 0.592933 1 U pz 29 0.532004 1 U pz
11 0.145459 1 U pz 20 -0.127674 1 U pz
48 -0.121220 1 U d 1 53 0.080267 1 U d 1
17 0.067269 1 U pz 86 0.067050 1 U f 2
Vector 36 Occ=0.000000D+00 E=-4.371532D-02
MO Center= -3.7D+00, -9.8D-10, 2.5D-10, r^2= 6.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.766901 1 U d -2 25 0.650381 1 U py
22 -0.592858 1 U py 28 -0.531918 1 U py
10 -0.145441 1 U py 19 0.127655 1 U py
45 -0.121230 1 U d -2 81 -0.082027 1 U f -3
50 0.080274 1 U d -2 16 -0.067259 1 U py
Vector 37 Occ=0.000000D+00 E=-4.180242D-02
MO Center= 3.0D+00, 4.7D-10, -1.1D-09, r^2= 6.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -0.784142 1 U pz 23 0.715349 1 U pz
29 0.678792 1 U pz 58 -0.613024 1 U d 1
11 0.174153 1 U pz 20 -0.158502 1 U pz
48 0.100509 1 U d 1 17 0.083280 1 U pz
53 -0.061818 1 U d 1 79 0.048610 1 U f 2
Vector 38 Occ=0.000000D+00 E=-4.180222D-02
MO Center= 3.0D+00, -1.1D-09, 4.7D-10, r^2= 6.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -0.784233 1 U py 22 0.715432 1 U py
28 0.678850 1 U py 55 0.612932 1 U d -2
10 0.174174 1 U py 19 -0.158517 1 U py
45 -0.100495 1 U d -2 16 0.083288 1 U py
50 0.061809 1 U d -2 74 0.060484 1 U f -3
Vector 39 Occ=0.000000D+00 E=-3.579783D-02
MO Center= -5.1D-01, 2.4D-10, 2.4D-10, r^2= 6.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 -2.491486 1 U s 6 2.275687 1 U s
8 1.106110 1 U s 5 -0.574059 1 U s
59 -0.381134 1 U d 2 57 0.220077 1 U d 0
54 0.206919 1 U d 2 91 0.185436 2 H s
49 -0.160750 1 U d 2 4 -0.154819 1 U s
Vector 40 Occ=0.000000D+00 E=-2.879473D-02
MO Center= 5.1D-02, -1.0D-10, -2.4D-10, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.888137 1 U f -1 81 0.458934 1 U f -3
Vector 41 Occ=0.000000D+00 E=-2.879472D-02
MO Center= 5.0D-02, -2.4D-10, -1.0D-10, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.906029 1 U f 0 86 0.422521 1 U f 2
Vector 42 Occ=0.000000D+00 E=-2.878251D-02
MO Center= 7.3D-01, 8.6D-11, 8.5D-11, r^2= 1.2D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.785615 1 U f 3 85 -0.606788 1 U f 1
7 -0.167573 1 U s 6 0.165592 1 U s
8 0.107621 1 U s 91 -0.073904 2 H s
59 -0.061086 1 U d 2 90 0.048485 2 H s
5 -0.039894 1 U s 57 0.035214 1 U d 0
Vector 43 Occ=0.000000D+00 E=-2.877873D-02
MO Center= 7.1D-01, -6.1D-10, -7.6D-11, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.884317 1 U f -3 83 -0.458816 1 U f -1
55 0.077342 1 U d -2 25 0.040212 1 U py
22 -0.036814 1 U py 28 -0.029332 1 U py
Vector 44 Occ=0.000000D+00 E=-2.877871D-02
MO Center= 7.1D-01, -7.4D-11, -6.1D-10, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.903592 1 U f 2 84 -0.419578 1 U f 0
58 -0.077370 1 U d 1 26 0.040225 1 U pz
23 -0.036827 1 U pz 29 -0.029342 1 U pz
Vector 45 Occ=0.000000D+00 E=-2.876815D-02
MO Center= 2.8D-01, 5.2D-10, 5.2D-10, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.789763 1 U f 1 87 0.610010 1 U f 3
47 0.048919 1 U d 0 52 -0.048103 1 U d 0
57 -0.030021 1 U d 0 49 0.028246 1 U d 2
54 -0.027749 1 U d 2
Vector 46 Occ=0.000000D+00 E=-2.876716D-02
MO Center= 3.4D-01, 2.7D-10, 2.7D-10, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.998005 1 U f -2 46 -0.047112 1 U d -1
51 0.044799 1 U d -1 56 0.042944 1 U d -1
Vector 47 Occ=0.000000D+00 E=-1.999703D-02
MO Center= 4.0D+00, -3.1D-11, -3.1D-11, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.201125 2 H s 90 -1.615290 2 H s
54 0.706432 1 U d 2 7 -0.698096 1 U s
27 -0.538348 1 U px 8 -0.487546 1 U s
59 -0.437904 1 U d 2 52 -0.408095 1 U d 0
6 0.364667 1 U s 57 0.252943 1 U d 0
Vector 48 Occ=0.000000D+00 E=-1.850058D-02
MO Center= 1.2D-01, 1.4D-10, 1.4D-10, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -0.895724 1 U d 0 47 0.856813 1 U d 0
54 -0.517344 1 U d 2 49 0.494733 1 U d 2
57 0.423770 1 U d 0 32 0.375229 1 U d 0
59 0.244780 1 U d 2 34 0.216660 1 U d 2
37 -0.203335 1 U d 0 39 -0.117405 1 U d 2
Vector 49 Occ=0.000000D+00 E=-1.623657D-02
MO Center= 7.7D-02, -8.7D-11, -8.7D-11, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -1.046091 1 U d -1 46 1.016861 1 U d -1
56 0.453162 1 U d -1 31 0.445735 1 U d -1
36 -0.242674 1 U d -1 41 0.073061 1 U d -1
Vector 50 Occ=0.000000D+00 E= 3.610782D-02
MO Center= -1.2D-02, 7.6D-13, -6.1D-10, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.168938 1 U d 1 48 -1.055971 1 U d 1
33 -0.447731 1 U d 1 38 0.240050 1 U d 1
58 -0.196749 1 U d 1 43 -0.076321 1 U d 1
26 -0.056118 1 U pz 97 0.041780 2 H pz
23 0.039156 1 U pz
Vector 51 Occ=0.000000D+00 E= 3.610837D-02
MO Center= -1.2D-02, -6.2D-10, 5.7D-14, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.168940 1 U d -2 45 -1.055968 1 U d -2
30 -0.447728 1 U d -2 35 0.240048 1 U d -2
55 -0.196749 1 U d -2 40 -0.076321 1 U d -2
25 0.056119 1 U py 96 -0.041779 2 H py
22 -0.039157 1 U py
Vector 52 Occ=0.000000D+00 E= 4.113515D-02
MO Center= -2.6D-01, 6.3D-10, 6.3D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.705286 1 U s 91 -1.539638 2 H s
6 -1.172349 1 U s 49 -0.864152 1 U d 2
90 0.836715 2 H s 54 0.700780 1 U d 2
47 0.498908 1 U d 0 52 -0.404583 1 U d 0
34 -0.355621 1 U d 2 5 0.345176 1 U s
Vector 53 Occ=0.000000D+00 E= 1.609542D-01
MO Center= 3.9D-01, -3.0D-12, -3.0D-12, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.854479 1 U px 21 -1.405988 1 U px
90 -0.876235 2 H s 54 0.470714 1 U d 2
6 0.458047 1 U s 7 0.442366 1 U s
80 0.387360 1 U f 3 9 -0.310431 1 U px
18 0.304054 1 U px 78 -0.300052 1 U f 1
Vector 54 Occ=0.000000D+00 E= 2.106281D-01
MO Center= 1.5D-02, -4.9D-13, -6.6D-13, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.041790 1 U f -1 62 -0.358360 1 U f -1
69 -0.356136 1 U f -1 74 0.266114 1 U f -3
67 -0.089679 1 U f -3 60 -0.088929 1 U f -3
Vector 55 Occ=0.000000D+00 E= 2.106282D-01
MO Center= 1.5D-02, -6.1D-13, -5.5D-13, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.848365 1 U f 0 79 0.660621 1 U f 2
63 -0.289761 1 U f 0 70 -0.288993 1 U f 0
65 -0.228841 1 U f 2 72 -0.226624 1 U f 2
Vector 56 Occ=0.000000D+00 E= 2.767596D-01
MO Center= 1.8D-01, -6.0D-13, -6.3D-11, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.777512 1 U f 2 77 -0.608178 1 U f 0
65 -0.310069 1 U f 2 72 -0.273945 1 U f 2
63 0.240127 1 U f 0 70 0.213459 1 U f 0
26 0.138647 1 U pz 97 0.118557 2 H pz
23 -0.109532 1 U pz 48 0.053073 1 U d 1
Vector 57 Occ=0.000000D+00 E= 2.767604D-01
MO Center= 1.8D-01, -6.3D-11, -6.7D-13, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.956942 1 U f -3 60 -0.379718 1 U f -3
67 -0.336513 1 U f -3 76 -0.242212 1 U f -1
25 0.138639 1 U py 96 0.118558 2 H py
22 -0.109527 1 U py 62 0.098072 1 U f -1
69 0.085845 1 U f -1 45 -0.053072 1 U d -2
Vector 58 Occ=0.000000D+00 E= 2.784354D-01
MO Center= 4.0D-02, 3.4D-12, 3.4D-12, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.843020 1 U f 1 80 0.652989 1 U f 3
64 -0.300791 1 U f 1 71 -0.270156 1 U f 1
66 -0.232991 1 U f 3 73 -0.209259 1 U f 3
52 -0.028834 1 U d 0
Vector 59 Occ=0.000000D+00 E= 2.810893D-01
MO Center= 4.0D-02, 1.9D-13, 2.0D-13, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.066688 1 U f -2 61 -0.381691 1 U f -2
68 -0.350449 1 U f -2 51 0.033839 1 U d -1
Vector 60 Occ=0.000000D+00 E= 3.052299D-01
MO Center= 2.1D+00, 5.4D-11, 5.4D-11, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 4.098204 2 H s 91 -2.074685 2 H s
24 -1.726759 1 U px 6 -1.271344 1 U s
89 -1.075511 2 H s 21 0.808848 1 U px
7 0.707551 1 U s 54 -0.644920 1 U d 2
52 0.372344 1 U d 0 80 0.359729 1 U f 3
Vector 61 Occ=0.000000D+00 E= 4.575650D-01
MO Center= 5.4D-02, -4.1D-13, -3.9D-13, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.134535 1 U px 89 -1.948280 2 H s
6 1.482474 1 U s 21 -1.299401 1 U px
80 -1.148388 1 U f 3 78 0.889531 1 U f 1
5 -0.693539 1 U s 54 0.526262 1 U d 2
49 0.502245 1 U d 2 95 0.344864 2 H px
Vector 62 Occ=0.000000D+00 E= 6.844427D-01
MO Center= 1.5D+00, 9.2D-14, 8.6D-12, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.297539 2 H pz 79 -0.585925 1 U f 2
26 -0.479239 1 U pz 77 0.454622 1 U f 0
53 0.365539 1 U d 1 23 0.285645 1 U pz
43 0.274499 1 U d 1 38 0.114872 1 U d 1
72 0.108320 1 U f 2 70 -0.084519 1 U f 0
Vector 63 Occ=0.000000D+00 E= 6.844428D-01
MO Center= 1.5D+00, 8.6D-12, 1.2D-13, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.297539 2 H py 74 -0.718216 1 U f -3
25 -0.479238 1 U py 50 -0.365539 1 U d -2
22 0.285644 1 U py 40 -0.274498 1 U d -2
76 0.184815 1 U f -1 67 0.133150 1 U f -3
35 -0.114871 1 U d -2 93 -0.077878 2 H py
Vector 64 Occ=0.000000D+00 E= 8.114744D-01
MO Center= 4.9D-01, 1.5D-11, 1.6D-11, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.347738 1 U s 6 -4.213472 1 U s
4 -3.861330 1 U s 90 2.205568 2 H s
24 -2.069463 1 U px 7 2.009028 1 U s
95 -1.270154 2 H px 49 -0.962488 1 U d 2
91 -0.959202 2 H s 2 -0.800596 1 U s
Vector 65 Occ=0.000000D+00 E= 8.931024D-01
MO Center= 1.6D-02, -1.1D-12, -1.1D-12, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.696485 1 U d 0 47 -1.589765 1 U d 0
37 1.044521 1 U d 0 44 0.979430 1 U d 2
49 -0.917805 1 U d 2 39 0.603029 1 U d 2
52 0.566437 1 U d 0 32 -0.463087 1 U d 0
54 0.327027 1 U d 2 34 -0.267349 1 U d 2
Vector 66 Occ=0.000000D+00 E= 8.957492D-01
MO Center= 1.6D-02, -5.7D-12, -5.7D-12, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.962090 1 U d -1 46 -1.832945 1 U d -1
36 1.217352 1 U d -1 51 0.652720 1 U d -1
31 -0.543924 1 U d -1 56 -0.034722 1 U d -1
Vector 67 Occ=0.000000D+00 E= 9.674365D-01
MO Center= 1.7D-01, -2.7D-13, -1.5D-11, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.953115 1 U d 1 48 -1.889932 1 U d 1
38 1.200344 1 U d 1 53 0.578269 1 U d 1
33 -0.540045 1 U d 1 97 -0.359574 2 H pz
79 0.148928 1 U f 2 77 -0.115288 1 U f 0
26 0.112436 1 U pz 20 -0.058618 1 U pz
Vector 68 Occ=0.000000D+00 E= 9.674366D-01
MO Center= 1.7D-01, -1.5D-11, -3.9D-13, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.953115 1 U d -2 45 -1.889932 1 U d -2
35 1.200343 1 U d -2 50 0.578270 1 U d -2
30 -0.540044 1 U d -2 96 0.359573 2 H py
74 -0.182342 1 U f -3 25 -0.112435 1 U py
19 0.058618 1 U py 76 0.047139 1 U f -1
Vector 69 Occ=0.000000D+00 E= 9.973685D-01
MO Center= 9.5D-02, 6.8D-12, 6.8D-12, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -1.944367 1 U d 2 44 1.805871 1 U d 2
39 1.156339 1 U d 2 47 1.122552 1 U d 0
42 -1.042590 1 U d 0 89 0.996561 2 H s
37 -0.667596 1 U d 0 6 -0.638439 1 U s
24 -0.626437 1 U px 34 -0.568024 1 U d 2
Vector 70 Occ=0.000000D+00 E= 1.113162D+00
MO Center= 1.2D+00, -1.2D-11, -1.2D-11, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.137087 1 U s 24 -2.727687 1 U px
5 -2.691126 1 U s 90 2.409551 2 H s
95 -1.821904 2 H px 49 -1.397489 1 U d 2
21 1.175802 1 U px 6 -0.903307 1 U s
89 0.823779 2 H s 47 0.806833 1 U d 0
Vector 71 Occ=0.000000D+00 E= 1.500946D+00
MO Center= 1.8D-02, -1.4D-13, -1.1D-12, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.411183 1 U pz 23 -3.661788 1 U pz
17 -1.826177 1 U pz 26 1.282627 1 U pz
11 0.295989 1 U pz 72 0.131894 1 U f 2
70 -0.123239 1 U f 0 65 -0.091417 1 U f 2
63 0.082692 1 U f 0 97 -0.055221 2 H pz
Vector 72 Occ=0.000000D+00 E= 1.500947D+00
MO Center= 1.8D-02, -1.0D-12, -1.5D-13, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 4.411186 1 U py 22 -3.661791 1 U py
16 -1.826178 1 U py 25 1.282630 1 U py
10 0.295988 1 U py 67 0.178193 1 U f -3
60 -0.121353 1 U f -3 96 -0.055221 2 H py
28 -0.042281 1 U py 74 -0.036738 1 U f -3
Vector 73 Occ=0.000000D+00 E= 1.667312D+00
MO Center= 1.5D-02, -1.3D-12, -1.4D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.089805 1 U f 0 72 0.830198 1 U f 2
63 -0.716178 1 U f 0 65 -0.545509 1 U f 2
77 -0.477873 1 U f 0 79 -0.362877 1 U f 2
20 0.059421 1 U pz 23 -0.048490 1 U pz
17 -0.026402 1 U pz
Vector 74 Occ=0.000000D+00 E= 1.667312D+00
MO Center= 1.5D-02, -1.3D-12, -1.3D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.323701 1 U f -1 62 -0.869834 1 U f -1
76 -0.579518 1 U f -1 67 0.353157 1 U f -3
60 -0.232122 1 U f -3 74 -0.155568 1 U f -3
19 -0.059394 1 U py 22 0.048465 1 U py
16 0.026390 1 U py
Vector 75 Occ=0.000000D+00 E= 1.676565D+00
MO Center= 7.4D-02, -7.0D-12, -7.0D-12, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 3.992210 1 U px 21 -3.650409 1 U px
24 1.927621 1 U px 15 -1.615277 1 U px
90 -0.726107 2 H s 73 -0.546017 1 U f 3
6 0.487150 1 U s 71 0.422944 1 U f 1
66 0.364615 1 U f 3 64 -0.282430 1 U f 1
Vector 76 Occ=0.000000D+00 E= 1.713325D+00
MO Center= 1.9D-02, 2.9D-13, 2.7D-13, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.086061 1 U f 1 73 0.841256 1 U f 3
64 -0.710863 1 U f 1 66 -0.550630 1 U f 3
78 -0.490833 1 U f 1 80 -0.380197 1 U f 3
Vector 77 Occ=0.000000D+00 E= 1.721002D+00
MO Center= 1.9D-02, -8.4D-13, -8.5D-13, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.371584 1 U f -2 61 -0.902208 1 U f -2
75 -0.616596 1 U f -2
Vector 78 Occ=0.000000D+00 E= 1.741471D+00
MO Center= 4.1D-03, -1.2D-12, 2.1D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.089044 1 U f 2 70 -0.826770 1 U f 0
65 -0.711092 1 U f 2 20 -0.629428 1 U pz
23 0.561613 1 U pz 63 0.540132 1 U f 0
79 -0.532996 1 U f 2 77 0.405280 1 U f 0
17 0.263807 1 U pz 26 -0.239084 1 U pz
Vector 79 Occ=0.000000D+00 E= 1.741471D+00
MO Center= 4.1D-03, 2.5D-11, 2.8D-12, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.320526 1 U f -3 60 -0.862469 1 U f -3
74 -0.646798 1 U f -3 19 -0.629419 1 U py
22 0.561605 1 U py 69 -0.354654 1 U f -1
16 0.263803 1 U py 25 -0.239080 1 U py
62 0.231393 1 U f -1 76 0.173179 1 U f -1
Vector 80 Occ=0.000000D+00 E= 1.850051D+00
MO Center= 3.4D-01, -2.2D-11, -2.2D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 2.310523 1 U px 21 -2.085915 1 U px
73 0.942439 1 U f 3 15 -0.918358 1 U px
71 -0.730006 1 U f 1 24 0.683405 1 U px
66 -0.579466 1 U f 3 95 -0.560736 2 H px
5 -0.526699 1 U s 89 -0.528247 2 H s
Vector 81 Occ=0.000000D+00 E= 2.440591D+00
MO Center= 1.7D+00, -2.6D-12, -2.6D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.035368 2 H s 88 -1.644819 2 H s
90 -1.158446 2 H s 18 1.018000 1 U px
95 -0.828724 2 H px 49 -0.823024 1 U d 2
4 0.795017 1 U s 21 -0.694843 1 U px
24 -0.624482 1 U px 5 -0.556016 1 U s
Vector 82 Occ=0.000000D+00 E= 3.599519D+00
MO Center= 2.0D+00, -3.7D-13, 2.3D-13, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.258490 2 H py 96 -0.850829 2 H py
74 0.194010 1 U f -3 25 0.187359 1 U py
22 -0.141391 1 U py 50 0.123784 1 U d -2
45 0.088441 1 U d -2 19 0.060781 1 U py
67 -0.049952 1 U f -3 76 -0.050132 1 U f -1
Vector 83 Occ=0.000000D+00 E= 3.599519D+00
MO Center= 2.0D+00, 2.3D-13, -3.7D-13, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.258490 2 H pz 97 -0.850829 2 H pz
26 0.187359 1 U pz 79 0.158439 1 U f 2
23 -0.141391 1 U pz 53 -0.123784 1 U d 1
77 -0.122679 1 U f 0 48 -0.088441 1 U d 1
20 0.060781 1 U pz 11 0.045633 1 U pz
Vector 84 Occ=0.000000D+00 E= 3.822642D+00
MO Center= 1.9D+00, 4.3D-11, 4.3D-11, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.525823 1 U d 2 95 1.496604 2 H px
24 1.409442 1 U px 34 -1.410742 1 U d 2
92 -1.326522 2 H px 90 -1.287662 2 H s
6 1.230123 1 U s 37 -0.880937 1 U d 0
32 0.814494 1 U d 0 89 -0.575633 2 H s
Vector 85 Occ=0.000000D+00 E= 4.588797D+00
MO Center= 1.5D-02, -1.0D-12, -1.0D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -10.200870 1 U d 0 32 9.442528 1 U d 0
39 -5.889349 1 U d 2 34 5.451530 1 U d 2
42 -2.137502 1 U d 0 44 -1.234061 1 U d 2
47 0.932128 1 U d 0 49 0.538151 1 U d 2
52 -0.263782 1 U d 0 54 -0.152292 1 U d 2
Vector 86 Occ=0.000000D+00 E= 4.599409D+00
MO Center= 1.5D-02, -1.0D-12, -1.0D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -11.778002 1 U d -1 31 10.902652 1 U d -1
41 -2.466205 1 U d -1 46 1.074387 1 U d -1
51 -0.304043 1 U d -1
Vector 87 Occ=0.000000D+00 E= 4.664670D+00
MO Center= 2.3D-02, -8.7D-11, 1.0D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -11.802783 1 U d -2 30 10.922031 1 U d -2
40 -2.485024 1 U d -2 45 1.102221 1 U d -2
50 -0.296457 1 U d -2 38 -0.142199 1 U d 1
33 0.131588 1 U d 1 96 -0.057561 2 H py
74 0.034869 1 U f -3 43 -0.029939 1 U d 1
Vector 88 Occ=0.000000D+00 E= 4.664670D+00
MO Center= 2.3D-02, -1.1D-12, -8.9D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -11.802783 1 U d 1 33 10.922030 1 U d 1
43 -2.485024 1 U d 1 48 1.102220 1 U d 1
53 -0.296457 1 U d 1 35 0.142199 1 U d -2
30 -0.131588 1 U d -2 97 0.057561 2 H pz
40 0.029939 1 U d -2 79 -0.028485 1 U f 2
Vector 89 Occ=0.000000D+00 E= 4.720011D+00
MO Center= 7.0D-02, 3.6D-11, 3.6D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -10.188974 1 U d 2 34 9.421601 1 U d 2
37 5.882480 1 U d 0 32 -5.439447 1 U d 0
44 -2.187474 1 U d 2 42 1.262912 1 U d 0
49 1.113420 1 U d 2 47 -0.642821 1 U d 0
6 0.372756 1 U s 24 0.341644 1 U px
Vector 90 Occ=0.000000D+00 E= 6.764542D+00
MO Center= 1.5D-02, -4.2D-14, 1.6D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 6.699193 1 U pz 11 6.238731 1 U pz
20 -5.847576 1 U pz 14 -3.154798 1 U pz
23 2.493986 1 U pz 26 -0.658707 1 U pz
97 0.031665 2 H pz 38 -0.026615 1 U d 1
Vector 91 Occ=0.000000D+00 E= 6.764544D+00
MO Center= 1.5D-02, 1.6D-11, -4.6D-15, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.699193 1 U py 10 6.238732 1 U py
19 -5.847575 1 U py 13 -3.154798 1 U py
22 2.493986 1 U py 25 -0.658707 1 U py
96 0.031665 2 H py 35 0.026615 1 U d -2
Vector 92 Occ=0.000000D+00 E= 6.998778D+00
MO Center= 2.7D-02, -6.0D-12, -6.0D-12, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.883806 1 U px 9 6.349598 1 U px
18 -6.247989 1 U px 12 -3.250714 1 U px
21 2.979618 1 U px 24 -1.147639 1 U px
90 0.535605 2 H s 6 -0.260890 1 U s
54 -0.180013 1 U d 2 5 0.133782 1 U s
Vector 93 Occ=0.000000D+00 E= 2.783744D+01
MO Center= 1.5D-02, -2.1D-15, -1.2D-12, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.147273 1 U pz 17 6.867456 1 U pz
11 -6.157880 1 U pz 20 -4.172269 1 U pz
23 1.513865 1 U pz 26 -0.391184 1 U pz
Vector 94 Occ=0.000000D+00 E= 2.783744D+01
MO Center= 1.5D-02, -1.2D-12, -4.7D-15, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.147273 1 U py 16 6.867456 1 U py
10 -6.157879 1 U py 19 -4.172269 1 U py
22 1.513865 1 U py 25 -0.391184 1 U py
Vector 95 Occ=0.000000D+00 E= 2.812882D+01
MO Center= 1.7D-02, 2.7D-13, 2.7D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.123407 1 U px 15 7.098742 1 U px
9 -6.053544 1 U px 18 -4.479721 1 U px
21 1.809921 1 U px 24 -0.658722 1 U px
90 0.290080 2 H s 6 -0.130641 1 U s
54 -0.104757 1 U d 2 5 0.075179 1 U s
Vector 96 Occ=0.000000D+00 E= 8.713947D+01
MO Center= 1.5D-02, -2.2D-14, -2.2D-14, r^2= 7.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 4.064341 1 U s 1 -2.185722 1 U s
2 1.480953 1 U s 4 -1.091590 1 U s
5 0.728792 1 U s 6 -0.241344 1 U s
7 0.135131 1 U s 89 -0.059212 2 H s
95 0.055885 2 H px 24 0.044286 1 U px
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 6 7 8 5 9 10
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 12 11 13 14 24 27 26 15 16 17
overlap 1.000 1.000 1.000 0.977 0.983 0.944 0.944 0.939 0.970 0.962
alpha 21 22 23 24 25 26 27 28 29 30
beta 18 19 21 22 20 23 25 30 28 29
overlap 0.961 0.961 0.968 0.968 0.742 0.998 0.726 0.935 0.916 0.916
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 36 35 37 38 41 40
overlap 0.933 0.834 0.948 0.934 0.834 0.834 0.787 0.787 0.977 0.977
alpha 41 42 43 44 45 46 47 48 49 50
beta 46 45 42 43 44 47 39 52 49 48
overlap 0.999 0.998 0.997 0.967 0.967 0.768 0.603 0.855 0.915 0.907
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 50 53 56 57 59 54 55 58 60
overlap 0.984 0.984 0.961 0.976 0.976 0.985 0.993 0.993 0.997 0.994
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 63 62 64 66 65 68 67 69 70
overlap 0.995 0.998 0.998 0.999 0.997 0.998 0.998 0.998 0.987 0.988
alpha 71 72 73 74 75 76 77 78 79 80
beta 72 71 75 77 74 73 78 79 76 80
overlap 0.998 0.998 0.999 0.999 0.960 0.960 0.956 0.956 1.000 0.998
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 86 85 88 87 89 91
overlap 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 91 92 93 94 95 96
beta 90 92 93 94 95 96
overlap 1.000 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 6.0062 (Exact = 6.0000)
center of mass
--------------
x = 0.04376448 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 13.726738119328 0.000000000000
0.000000000000 0.000000000000 13.726738119328
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -18.000000 -14.000000 33.000000
1 1 0 0 -1.019760 -2.691004 -2.956817 4.628061
1 0 1 0 0.000000 0.000000 -0.000000 0.000000
1 0 0 1 0.000000 0.000000 -0.000000 0.000000
2 2 0 0 -27.953849 -23.549530 -18.316723 13.912403
2 1 1 0 -0.000000 -0.000000 0.000000 0.000000
2 1 0 1 -0.000000 -0.000000 0.000000 0.000000
2 0 2 0 -24.243830 -15.858148 -8.385682 0.000000
2 0 1 1 0.000000 0.000000 0.000000 0.000000
2 0 0 2 -24.244167 -15.858489 -8.385678 0.000000
Saving state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS0/dft-m06-2x-172630.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 388.0 date: Fri May 26 14:41:33 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=H1U1 charge=1 mult=5
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.95037E-06
Largest S eigenvalue : 2.95037E-06
Time after variat. SCF: 390.1
Time prior to 1st pass: 390.1
Total DFT energy = -476.984694237518
One electron energy = -832.210930879415
Coulomb energy = 375.486623741965
Exchange-Corr. energy = -28.936343553608
Nuclear repulsion energy = 8.675956453539
Numeric. integr. density = 31.999983682259
Total iterative time = 59.9s
--------------------------
Expectation value of S2:
--------------------------
= 6.0062 (Exact = 6.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 U 0.038173 0.000000 0.000000 0.001030 -0.000000 -0.000000
2 H 3.726527 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 459.2 date: Fri May 26 14:42:44 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=H1U1 charge=1 mult=5
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.95250E-06
Largest S eigenvalue : 2.95250E-06
Time after variat. SCF: 461.2
Time prior to 1st pass: 461.2
Total DFT energy = -476.984704192710
One electron energy = -832.102956981283
Coulomb energy = 375.423590753448
Exchange-Corr. energy = -28.934503005834
Nuclear repulsion energy = 8.629165040960
Numeric. integr. density = 31.999989851519
Total iterative time = 26.6s
--------------------------
Expectation value of S2:
--------------------------
= 6.0063 (Exact = 6.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 U 0.018173 0.000000 0.000000 -0.001009 -0.000000 -0.000000
2 H 3.726527 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 496.8 date: Fri May 26 14:43:21 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=H1U1 charge=1 mult=5
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.95145E-06
Largest S eigenvalue : 2.95145E-06
Time after variat. SCF: 498.9
Time prior to 1st pass: 498.9
Total DFT energy = -476.984709586800
One electron energy = -832.156576331830
Coulomb energy = 375.455066489330
Exchange-Corr. energy = -28.935665602286
Nuclear repulsion energy = 8.652465857987
Numeric. integr. density = 31.999986688323
Total iterative time = 26.5s
--------------------------
Expectation value of S2:
--------------------------
= 6.0062 (Exact = 6.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 U 0.028173 0.010000 0.000000 -0.000009 0.000060 0.000000
2 H 3.726527 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 534.3 date: Fri May 26 14:43:59 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=H1U1 charge=1 mult=5
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.95145E-06
Largest S eigenvalue : 2.95145E-06
Time after variat. SCF: 536.4
Time prior to 1st pass: 536.4
Total DFT energy = -476.984709586799
One electron energy = -832.156576331848
Coulomb energy = 375.455066489347
Exchange-Corr. energy = -28.935665602286
Nuclear repulsion energy = 8.652465857987
Numeric. integr. density = 31.999986688323
Total iterative time = 26.4s
--------------------------
Expectation value of S2:
--------------------------
= 6.0062 (Exact = 6.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 U 0.028173 -0.010000 0.000000 -0.000009 -0.000060 -0.000000
2 H 3.726527 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 573.1 date: Fri May 26 14:44:38 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=H1U1 charge=1 mult=5
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.95145E-06
Largest S eigenvalue : 2.95145E-06
Time after variat. SCF: 575.2
Time prior to 1st pass: 575.2
Total DFT energy = -476.984709586785
One electron energy = -832.156576330552
Coulomb energy = 375.455066487876
Exchange-Corr. energy = -28.935665602097
Nuclear repulsion energy = 8.652465857987
Numeric. integr. density = 31.999986688323
Total iterative time = 26.4s
--------------------------
Expectation value of S2:
--------------------------
= 6.0062 (Exact = 6.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 U 0.028173 0.000000 0.010000 -0.000009 -0.000000 0.000060
2 H 3.726527 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 611.9 date: Fri May 26 14:45:16 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=H1U1 charge=1 mult=5
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.95145E-06
Largest S eigenvalue : 2.95145E-06
Time after variat. SCF: 614.0
Time prior to 1st pass: 614.0
Total DFT energy = -476.984709586785
One electron energy = -832.156576330569
Coulomb energy = 375.455066487893
Exchange-Corr. energy = -28.935665602096
Nuclear repulsion energy = 8.652465857987
Numeric. integr. density = 31.999986688323
Total iterative time = 26.6s
--------------------------
Expectation value of S2:
--------------------------
= 6.0062 (Exact = 6.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 U 0.028173 0.000000 -0.010000 -0.000009 0.000000 -0.000060
2 H 3.726527 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 651.4 date: Fri May 26 14:45:56 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=H1U1 charge=1 mult=5
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.95250E-06
Largest S eigenvalue : 2.95250E-06
Time after variat. SCF: 653.5
Time prior to 1st pass: 653.5
Total DFT energy = -476.984704193593
One electron energy = -832.102956993393
Coulomb energy = 375.423590765842
Exchange-Corr. energy = -28.934503007003
Nuclear repulsion energy = 8.629165040960
Numeric. integr. density = 31.999989851519
Total iterative time = 26.6s
--------------------------
Expectation value of S2:
--------------------------
= 6.0063 (Exact = 6.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 U 0.028173 0.000000 0.000000 -0.001009 -0.000000 -0.000000
2 H 3.736527 0.000000 0.000000 0.001009 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 690.6 date: Fri May 26 14:46:35 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=H1U1 charge=1 mult=5
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.95037E-06
Largest S eigenvalue : 2.95037E-06
Time after variat. SCF: 692.7
Time prior to 1st pass: 692.7
Total DFT energy = -476.984694245762
One electron energy = -832.210930914617
Coulomb energy = 375.486623770613
Exchange-Corr. energy = -28.936343555297
Nuclear repulsion energy = 8.675956453539
Numeric. integr. density = 31.999983682259
Total iterative time = 60.1s
--------------------------
Expectation value of S2:
--------------------------
= 6.0062 (Exact = 6.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 U 0.028173 0.000000 0.000000 0.001030 -0.000000 -0.000000
2 H 3.716527 0.000000 0.000000 -0.001030 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 762.7 date: Fri May 26 14:47:47 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=H1U1 charge=1 mult=5
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.95145E-06
Largest S eigenvalue : 2.95145E-06
Time after variat. SCF: 764.7
Time prior to 1st pass: 764.8
Total DFT energy = -476.984709576067
One electron energy = -832.156576317432
Coulomb energy = 375.455066485448
Exchange-Corr. energy = -28.935665602070
Nuclear repulsion energy = 8.652465857987
Numeric. integr. density = 31.999986688323
Total iterative time = 26.5s
--------------------------
Expectation value of S2:
--------------------------
= 6.0062 (Exact = 6.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 U 0.028173 0.000000 0.000000 -0.000009 -0.000060 -0.000000
2 H 3.726527 0.010000 0.000000 0.000009 0.000060 0.000000
atom: 2 xyz: 2(-) wall time: 800.9 date: Fri May 26 14:48:25 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=H1U1 charge=1 mult=5
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.95145E-06
Largest S eigenvalue : 2.95145E-06
Time after variat. SCF: 802.9
Time prior to 1st pass: 802.9
Total DFT energy = -476.984709576068
One electron energy = -832.156576317415
Coulomb energy = 375.455066485430
Exchange-Corr. energy = -28.935665602071
Nuclear repulsion energy = 8.652465857987
Numeric. integr. density = 31.999986688323
Total iterative time = 26.0s
--------------------------
Expectation value of S2:
--------------------------
= 6.0062 (Exact = 6.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 U 0.028173 0.000000 0.000000 -0.000009 0.000060 0.000000
2 H 3.726527 -0.010000 0.000000 0.000009 -0.000060 -0.000000
atom: 2 xyz: 3(+) wall time: 839.0 date: Fri May 26 14:49:04 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=H1U1 charge=1 mult=5
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.95145E-06
Largest S eigenvalue : 2.95145E-06
Time after variat. SCF: 841.1
Time prior to 1st pass: 841.1
Total DFT energy = -476.984709576053
One electron energy = -832.156576316153
Coulomb energy = 375.455066483994
Exchange-Corr. energy = -28.935665601881
Nuclear repulsion energy = 8.652465857987
Numeric. integr. density = 31.999986688323
Total iterative time = 26.6s
--------------------------
Expectation value of S2:
--------------------------
= 6.0062 (Exact = 6.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 U 0.028173 0.000000 0.000000 -0.000009 0.000000 -0.000060
2 H 3.726527 0.000000 0.010000 0.000009 -0.000000 0.000060
atom: 2 xyz: 3(-) wall time: 878.1 date: Fri May 26 14:49:43 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=H1U1 charge=1 mult=5
Caching 1-el integrals
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.95145E-06
Largest S eigenvalue : 2.95145E-06
Time after variat. SCF: 880.1
Time prior to 1st pass: 880.1
Total DFT energy = -476.984709576051
One electron energy = -832.156576316133
Coulomb energy = 375.455066483976
Exchange-Corr. energy = -28.935665601882
Nuclear repulsion energy = 8.652465857987
Numeric. integr. density = 31.999986688323
Total iterative time = 27.5s
--------------------------
Expectation value of S2:
--------------------------
= 6.0062 (Exact = 6.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 U 0.028173 0.000000 0.000000 -0.000009 -0.000000 0.000060
2 H 3.726527 0.000000 -0.010000 0.000009 0.000000 -0.000060
finite difference hessian delta = 1.00000000000000002E-002
1 2 3 4 5 6
1 0.1019 0.0000 0.0000 -0.1019 -0.0000 -0.0000
2 0.0000 0.0060 -0.0000 -0.0000 -0.0060 0.0000
3 0.0000 -0.0000 0.0060 -0.0000 -0.0000 -0.0060
4 -0.1019 -0.0000 -0.0000 0.1019 0.0000 0.0000
5 -0.0000 -0.0060 -0.0000 0.0000 0.0060 -0.0000
6 -0.0000 0.0000 -0.0060 0.0000 -0.0000 0.0060
finite difference derivative dipole; delta = 1.00000000000000002E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = 1.4046 [ 6.7463]
d_dipole_x/ = -0.0000 [ -0.0000]
d_dipole_x/ = -0.0000 [ -0.0000]
d_dipole_x/ = -0.4046 [ -1.9431]
d_dipole_x/ = 0.0000 [ 0.0000]
d_dipole_x/ = 0.0000 [ 0.0000]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = 0.0000 [ 0.0000]
d_dipole_y/ = 1.1917 [ 5.7238]
d_dipole_y/ = -0.0000 [ -0.0000]
d_dipole_y/ = -0.0000 [ -0.0000]
d_dipole_y/ = -0.1917 [ -0.9206]
d_dipole_y/ = 0.0000 [ 0.0000]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = 0.0000 [ 0.0000]
d_dipole_z/ = 0.0000 [ 0.0000]
d_dipole_z/ = 1.1916 [ 5.7237]
d_dipole_z/ = -0.0000 [ -0.0000]
d_dipole_z/ = -0.0000 [ -0.0000]
d_dipole_z/ = -0.1916 [ -0.9205]
triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS0/dft-m06-2x-172630.hess
derivative dipole written to /home/bylaska/Projects/Work/RUNARROWS0/dft-m06-2x-172630.fd_ddipole
Deleting state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS0/dft-m06-2x-172630.movecs
Vibrational analysis via the FX method
See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross
Vib: Default input used
Nuclear Hessian passed symmetry test
---------------------------- Atom information ----------------------------
atom # X Y Z mass
--------------------------------------------------------------------------
U 1 2.8172935D-02 0.0000000D+00 0.0000000D+00 2.3805080D+02
H 2 3.7265271D+00 0.0000000D+00 0.0000000D+00 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6
----- ----- ----- ----- -----
1 4.28076D-01
2 2.25564D-10 2.51238D-02
3 2.30574D-10 -4.68746D-10 2.51255D-02
4 -6.57904D+00 -6.15826D-09 -6.27559D-09 1.01113D+02
5 -7.30394D-10 -3.86124D-01 -9.06046D-07 5.31998D-08 5.93430D+00
6 -7.37965D-10 9.20453D-07 -3.86151D-01 5.42257D-08 -1.10715D-07 5.93470D+00
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -0.00 -0.00 0.01 396.83 396.85 1638.04
1 0.00008 -0.00000 0.06468 -0.00000 -0.00000 -0.00421
2 0.00000 0.06468 0.00000 0.00421 -0.00000 -0.00000
3 -0.06468 0.00000 0.00008 0.00000 0.00421 -0.00000
4 0.00008 0.00000 0.06468 0.00000 0.00000 0.99401
5 -0.00000 0.06468 -0.00000 -0.99401 0.00027 0.00000
6 -0.06468 -0.00000 0.00008 -0.00027 -0.99401 0.00000
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.003 || -0.000 -0.000 0.311
2 -0.003 || -0.000 0.311 0.000
3 0.009 || 0.311 0.000 0.000
4 396.832 || 0.000 -0.939 -0.000
5 396.845 || 0.000 0.000 -0.939
6 1638.039 || -1.960 -0.000 -0.000
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.003 || 0.004183 0.097 4.078 0.982
2 -0.003 || 0.004183 0.097 4.078 0.982
3 0.009 || 0.004183 0.097 4.078 0.982
4 396.832 || 0.038230 0.882 37.269 8.978
5 396.845 || 0.038226 0.882 37.265 8.977
6 1638.039 || 0.166494 3.841 162.307 39.098
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Dependent rotation vector no. 1
found in ECKART; assuming linear geometry
Projected Nuclear Hessian trans-rot subspace norm:3.0093D-36
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6
----- ----- ----- ----- -----
1 4.28076D-01
2 -5.42939D-26 0.00000D+00
3 -6.78673D-26 0.00000D+00 0.00000D+00
4 -6.57904D+00 1.66887D-24 8.34436D-25 1.01113D+02
5 -1.25165D-24 -5.59980D-17 -1.06808D-22 2.24426D-23 0.00000D+00
6 -1.25165D-24 1.06808D-22 -5.59980D-17 1.92365D-23 0.00000D+00 0.00000D+00
center of mass
--------------
x = 0.04376448 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 13.726738119328 0.000000000000
0.000000000000 0.000000000000 13.726738119328
Rotational Constants
--------------------
A= 0.000000 cm-1 ( 0.000000 K)
B= 4.385614 cm-1 ( 6.309779 K)
C= 4.385614 cm-1 ( 6.309779 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Linear Molecule
Zero-Point correction to Energy = 2.341 kcal/mol ( 0.003730 au)
Thermal correction to Energy = 3.823 kcal/mol ( 0.006092 au)
Thermal correction to Enthalpy = 4.415 kcal/mol ( 0.007036 au)
Total Entropy = 51.948 cal/mol-K
- Translational = 42.297 cal/mol-K (mol. weight = 239.0586)
- Rotational = 9.645 cal/mol-K (symmetry # = 1)
- Vibrational = 0.007 cal/mol-K
Cv (constant volume heat capacity) = 5.012 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 1.986 cal/mol-K
- Vibrational = 0.046 cal/mol-K
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Projected Frequencies expressed in cm-1)
1 2 3 4 5 6
P.Frequency -0.00 -0.00 -0.00 0.00 0.00 1638.04
1 0.00000 0.00000 0.06468 0.00000 0.00000 -0.00421
2 0.04583 -0.00000 0.00000 0.04583 -0.00000 0.00000
3 0.00000 0.04583 0.00000 0.00000 0.04583 0.00000
4 0.00000 0.00000 0.06468 0.00000 0.00000 0.99401
5 0.70436 0.00000 0.00000 -0.70436 -0.00000 0.00000
6 -0.00000 0.70436 0.00000 0.00000 -0.70436 0.00000
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || 0.000 -0.386 -0.000
2 -0.000 || 0.000 0.000 -0.386
3 -0.000 || 0.311 -0.000 -0.000
4 0.000 || -0.000 0.911 0.000
5 0.000 || 0.000 0.000 -0.911
6 1638.039 || -1.960 -0.000 -0.000
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.006461 0.149 6.299 1.517
2 -0.000 || 0.006460 0.149 6.298 1.517
3 -0.000 || 0.004183 0.097 4.078 0.982
4 0.000 || 0.035952 0.829 35.048 8.443
5 0.000 || 0.035949 0.829 35.045 8.442
6 1638.039 || 0.166494 3.841 162.307 39.098
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 542.8s wall: 546.3s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=H1U1 charge=1 mult=5
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
H 6-311++G(2d,2p) 6 10 4s2p
U stuttgart rsc 1997 25 87 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
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 0.02817293 0.00000000 0.00000000 2.223
2 3.72652709 0.00000000 0.00000000 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 120, 0 ) 0
2 ( 80, 0 ) 0
number of -cosmo- surface points = 200
molecular surface = 66.044 angstrom**2
molecular volume = 45.871 angstrom**3
G(cav/disp) = 1.190 kcal/mol
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 4.50000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 32.000 2.223
2 1.000 1.172
...... 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 : 32
Alpha electrons : 18
Beta electrons : 14
Charge : 1
Spin multiplicity: 5
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 97
number of shells: 31
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
U 1.75 123 25.0 590
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 168
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 : 2.95144E-06
Largest S eigenvalue : 2.95144E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
2.95D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=m06-2x formula=H1U1 charge=1 mult=5
Time after variat. SCF: 920.1
Time prior to 1st pass: 920.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62234374
Stack Space remaining (MW): 62.26 62258292
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -476.9847069012 -4.86D+02 1.24D-05 2.81D-07 926.8
1.10D-06 5.47D-08
d= 0,ls=0.0,diis 2 -476.9847077925 -8.91D-07 2.44D-06 3.12D-07 933.5
2.54D-07 5.72D-08
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62233542
Stack Space remaining (MW): 62.26 62258292
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -477.1308512490 -1.46D-01 6.41D-03 4.45D-03 941.9
2.74D-03 3.27D-03
d= 0,ls=0.0,diis 2 -477.1405160725 -9.66D-03 9.23D-04 1.58D-03 950.3
4.87D-04 1.36D-03
d= 0,ls=0.0,diis 3 -477.1415685742 -1.05D-03 6.91D-04 3.08D-04 958.8
3.76D-04 2.11D-04
d= 0,ls=0.0,diis 4 -477.1419586675 -3.90D-04 2.87D-04 3.45D-05 967.2
1.32D-04 1.26D-05
d= 0,ls=0.0,diis 5 -477.1420567647 -9.81D-05 1.59D-04 1.09D-05 975.7
7.21D-05 5.84D-06
d= 0,ls=0.0,diis 6 -477.1420975955 -4.08D-05 8.64D-05 4.93D-06 984.1
3.00D-05 1.06D-06
d= 0,ls=0.0,diis 7 -477.1421181443 -2.05D-05 5.38D-05 4.42D-06 992.5
1.26D-05 7.93D-07
d= 0,ls=0.0,diis 8 -477.1421323006 -1.42D-05 2.01D-05 4.09D-06 1000.9
1.65D-06 2.07D-07
d= 0,ls=0.0,diis 9 -477.1421267325 5.57D-06 3.92D-04 3.97D-06 1009.3
3.14D-05 2.22D-07
d= 0,ls=0.0,diis 10 -477.1420416698 8.51D-05 2.31D-04 1.83D-06 1017.7
2.24D-05 1.38D-07
d= 0,ls=0.0,diis 11 -477.1420119281 2.97D-05 2.46D-04 8.25D-07 1026.1
2.66D-05 8.80D-08
d= 0,ls=0.0,diis 12 -477.1420003558 1.16D-05 3.81D-05 1.51D-07 1034.6
6.08D-06 6.55D-08
d= 0,ls=0.0,diis 13 -477.1420004358 -7.99D-08 1.69D-05 5.98D-08 1043.0
2.65D-06 4.58D-08
d= 0,ls=0.0,diis 14 -477.1420005888 -1.53D-07 8.05D-06 3.24D-08 1051.4
8.73D-07 4.34D-08
Total DFT energy = -477.142000588791
One electron energy = -823.743399557426
Coulomb energy = 374.650771680394
Exchange-Corr. energy = -28.928022242019
Nuclear repulsion energy = 8.652497487472
COSMO energy = -7.773847957212
Numeric. integr. density = 31.999986447128
Total iterative time = 131.2s
COSMO solvation results
-----------------------
gas phase energy = -476.984707792502
sol phase energy = -477.142000588791
(electrostatic) solvation energy = 0.157292796290 ( 98.70 kcal/mol)
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.223310D+01
MO Center= 1.5D-02, 1.8D-13, 1.7D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.983066 1 U s 2 -0.063514 1 U s
1 -0.052506 1 U s
Vector 2 Occ=1.000000D+00 E=-7.666331D+00
MO Center= 1.5D-02, 2.0D-13, 2.7D-13, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.605362 1 U pz 17 -0.361839 1 U pz
20 -0.071713 1 U pz
Vector 3 Occ=1.000000D+00 E=-7.666330D+00
MO Center= 1.5D-02, 2.7D-13, 1.9D-13, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.605362 1 U py 16 -0.361840 1 U py
19 -0.071713 1 U py
Vector 4 Occ=1.000000D+00 E=-7.621910D+00
MO Center= 1.5D-02, 1.8D-13, 1.7D-13, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.603770 1 U px 15 -0.362479 1 U px
18 -0.068827 1 U px
Vector 5 Occ=1.000000D+00 E=-3.990036D+00
MO Center= 1.5D-02, 4.0D-15, 1.7D-15, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.028889 1 U d -1 31 -0.046642 1 U d -1
41 -0.033298 1 U d -1
Vector 6 Occ=1.000000D+00 E=-3.979490D+00
MO Center= 1.5D-02, 2.1D-13, 3.7D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.020225 1 U d 1 33 -0.038120 1 U d 1
43 -0.033424 1 U d 1
Vector 7 Occ=1.000000D+00 E=-3.979489D+00
MO Center= 1.5D-02, 3.7D-13, 2.1D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.020225 1 U d -2 30 -0.038120 1 U d -2
40 -0.033424 1 U d -2
Vector 8 Occ=1.000000D+00 E=-3.975170D+00
MO Center= 1.5D-02, 1.3D-13, 1.2D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.886654 1 U d 0 39 0.511943 1 U d 2
32 -0.034122 1 U d 0 42 -0.025098 1 U d 0
Vector 9 Occ=1.000000D+00 E=-3.970508D+00
MO Center= 1.5D-02, -3.9D-14, -4.6D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.884615 1 U d 2 37 -0.510766 1 U d 0
34 -0.033936 1 U d 2 44 -0.027757 1 U d 2
4 0.026794 1 U s
Vector 10 Occ=1.000000D+00 E=-2.028680D+00
MO Center= 1.3D-02, 4.0D-12, 3.9D-12, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.052455 1 U s 1 -0.559042 1 U s
2 0.527233 1 U s 5 0.458938 1 U s
3 -0.060630 1 U s 34 -0.035915 1 U d 2
Vector 11 Occ=1.000000D+00 E=-1.032767D+00
MO Center= 1.3D-02, 8.4D-12, -5.8D-12, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.669483 1 U pz 11 0.479643 1 U pz
20 0.476109 1 U pz 17 -0.265604 1 U pz
26 0.139249 1 U pz
Vector 12 Occ=1.000000D+00 E=-1.032767D+00
MO Center= 1.3D-02, -5.7D-12, 8.5D-12, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.669485 1 U py 10 0.479644 1 U py
19 0.476109 1 U py 16 -0.265604 1 U py
25 0.139248 1 U py
Vector 13 Occ=1.000000D+00 E=-1.004826D+00
MO Center= 5.0D-02, 2.4D-12, 2.4D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.670121 1 U px 9 0.467928 1 U px
18 0.445044 1 U px 15 -0.253716 1 U px
24 0.135612 1 U px 89 0.041187 2 H s
88 0.026289 2 H s
Vector 14 Occ=1.000000D+00 E=-3.457920D-01
MO Center= 1.6D+00, 1.5D-12, 1.5D-12, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.352579 2 H s 89 0.316304 2 H s
4 -0.259731 1 U s 6 0.212416 1 U s
88 0.187937 2 H s 21 -0.182168 1 U px
49 0.168715 1 U d 2 18 -0.120635 1 U px
9 -0.116610 1 U px 44 0.110320 1 U d 2
Vector 15 Occ=1.000000D+00 E=-2.846517D-01
MO Center= 1.2D-02, -7.8D-12, -8.0D-12, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.744850 1 U f -2 68 0.323160 1 U f -2
75 0.146176 1 U f -2
Vector 16 Occ=1.000000D+00 E=-2.807562D-01
MO Center= -1.5D-02, 8.4D-12, -3.6D-11, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.541439 1 U f 0 65 -0.499972 1 U f 2
70 0.238206 1 U f 0 72 -0.219784 1 U f 2
77 0.112030 1 U f 0 79 -0.102437 1 U f 2
60 0.038124 1 U f -3 26 -0.032538 1 U pz
48 -0.027742 1 U d 1
Vector 17 Occ=1.000000D+00 E=-2.807562D-01
MO Center= -1.5D-02, -3.8D-11, 6.6D-12, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.734216 1 U f -3 67 0.322910 1 U f -3
74 0.151296 1 U f -3 62 -0.063685 1 U f -1
25 0.032541 1 U py 63 -0.028206 1 U f 0
45 -0.027741 1 U d -2 69 -0.027877 1 U f -1
65 0.025842 1 U f 2
Vector 18 Occ=1.000000D+00 E=-1.805555D-01
MO Center= 2.7D-02, -3.7D-11, -3.8D-11, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.837338 1 U s 4 -0.508476 1 U s
5 -0.359763 1 U s 7 0.304514 1 U s
1 0.222358 1 U s 49 -0.204365 1 U d 2
2 -0.201192 1 U s 47 0.118003 1 U d 0
54 -0.118465 1 U d 2 66 0.112954 1 U f 3
Vector 19 Occ=0.000000D+00 E=-1.779370D-02
MO Center= 2.0D-02, 1.2D-08, 1.3D-08, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.477154 1 U d -1 51 0.424107 1 U d -1
41 0.272642 1 U d -1 31 0.261306 1 U d -1
56 0.144862 1 U d -1
Vector 20 Occ=0.000000D+00 E=-1.776218D-02
MO Center= 2.6D-01, -1.3D-09, -1.3D-08, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.464149 1 U d -2 50 0.447909 1 U d -2
30 0.250830 1 U d -2 40 0.240475 1 U d -2
55 0.137721 1 U d -2 28 0.103141 1 U py
22 -0.057570 1 U py 25 0.054673 1 U py
60 0.028273 1 U f -3
Vector 21 Occ=0.000000D+00 E=-1.776169D-02
MO Center= 2.6D-01, -1.2D-08, -1.3D-09, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.464145 1 U d 1 53 0.447910 1 U d 1
33 0.250828 1 U d 1 43 0.240475 1 U d 1
58 0.137725 1 U d 1 29 -0.103148 1 U pz
23 0.057572 1 U pz 26 -0.054675 1 U pz
Vector 22 Occ=0.000000D+00 E=-1.755326D-02
MO Center= 2.3D-02, 9.9D-10, 1.0D-09, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.422617 1 U d 0 52 0.370535 1 U d 0
49 0.243996 1 U d 2 32 0.217856 1 U d 0
42 0.218186 1 U d 0 54 0.213926 1 U d 2
57 0.128844 1 U d 0 34 0.125778 1 U d 2
44 0.125972 1 U d 2 59 0.074389 1 U d 2
Vector 23 Occ=0.000000D+00 E=-1.110621D-02
MO Center= -3.7D+00, 1.4D-09, 1.4D-09, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.020181 1 U s 27 -0.511579 1 U px
7 -0.422727 1 U s 91 -0.183670 2 H s
6 0.114273 1 U s 21 0.076395 1 U px
4 0.067634 1 U s 49 0.062719 1 U d 2
66 -0.047023 1 U f 3 24 -0.041771 1 U px
Vector 24 Occ=0.000000D+00 E=-8.617291D-03
MO Center= -5.7D-01, -1.9D-10, -2.2D-09, r^2= 6.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.946277 1 U pz 65 0.134568 1 U f 2
63 0.131629 1 U f 0 23 -0.126672 1 U pz
26 0.118664 1 U pz 58 0.080559 1 U d 1
72 0.065326 1 U f 2 70 0.062118 1 U f 0
48 0.049541 1 U d 1 77 0.041333 1 U f 0
Vector 25 Occ=0.000000D+00 E=-8.617149D-03
MO Center= -5.7D-01, -2.2D-09, -2.0D-10, r^2= 6.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.946286 1 U py 62 -0.186973 1 U f -1
22 -0.126668 1 U py 25 0.118660 1 U py
69 -0.089676 1 U f -1 55 -0.080557 1 U d -2
76 -0.054677 1 U f -1 45 -0.049536 1 U d -2
10 -0.039250 1 U py 50 -0.033925 1 U d -2
Vector 26 Occ=0.000000D+00 E=-7.515081D-03
MO Center= 3.2D+00, -1.2D-09, -1.2D-09, r^2= 4.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.718885 1 U px 8 0.705176 1 U s
7 -0.611624 1 U s 91 0.271838 2 H s
4 0.110209 1 U s 21 -0.085959 1 U px
59 -0.080370 1 U d 2 24 0.050934 1 U px
57 0.046404 1 U d 0 49 -0.046078 1 U d 2
Vector 27 Occ=0.000000D+00 E=-5.548596D-03
MO Center= -4.6D-02, -2.7D-10, 2.1D-09, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.497874 1 U f 2 63 0.458105 1 U f 0
29 -0.267996 1 U pz 72 0.236461 1 U f 2
70 0.218763 1 U f 0 79 0.147313 1 U f 2
77 0.136207 1 U f 0 58 -0.032761 1 U d 1
26 0.028660 1 U pz
Vector 28 Occ=0.000000D+00 E=-5.548525D-03
MO Center= -4.6D-02, 2.1D-09, -2.8D-10, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.674141 1 U f -1 69 0.320906 1 U f -1
28 0.267968 1 U py 76 0.199873 1 U f -1
60 0.057267 1 U f -3 55 -0.032763 1 U d -2
25 -0.028660 1 U py 67 0.028139 1 U f -3
Vector 29 Occ=0.000000D+00 E= 3.881490D-03
MO Center= -4.4D-01, -3.3D-10, -3.3D-10, r^2= 9.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.989149 1 U d -1 51 -0.090985 1 U d -1
46 -0.081276 1 U d -1 82 -0.061848 1 U f -2
41 -0.054820 1 U d -1 31 -0.043975 1 U d -1
Vector 30 Occ=0.000000D+00 E= 3.896577D-03
MO Center= -4.4D-01, -6.4D-10, -6.4D-10, r^2= 9.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.856176 1 U d 0 59 0.494277 1 U d 2
52 -0.081397 1 U d 0 47 -0.073737 1 U d 0
85 0.048865 1 U f 1 54 -0.046994 1 U d 2
42 -0.045116 1 U d 0 49 -0.042572 1 U d 2
87 0.037847 1 U f 3 32 -0.037402 1 U d 0
Vector 31 Occ=0.000000D+00 E= 4.559279D-03
MO Center= -9.1D-01, -4.9D-10, -4.9D-10, r^2= 9.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.840489 1 U d 2 57 -0.485218 1 U d 0
91 0.194615 2 H s 7 -0.137005 1 U s
87 0.082279 1 U f 3 66 0.072408 1 U f 3
85 -0.063731 1 U f 1 64 -0.056087 1 U f 1
90 -0.042717 2 H s 73 0.034464 1 U f 3
Vector 32 Occ=0.000000D+00 E= 4.837318D-03
MO Center= -3.9D-01, -4.0D-10, -6.0D-10, r^2= 9.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.983796 1 U d 1 53 -0.096056 1 U d 1
48 -0.081853 1 U d 1 86 0.077420 1 U f 2
29 -0.068672 1 U pz 84 -0.059763 1 U f 0
43 -0.048978 1 U d 1 33 -0.043638 1 U d 1
Vector 33 Occ=0.000000D+00 E= 4.837333D-03
MO Center= -3.9D-01, -6.0D-10, -4.0D-10, r^2= 9.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.983797 1 U d -2 50 -0.096053 1 U d -2
81 -0.094656 1 U f -3 45 -0.081852 1 U d -2
28 0.068672 1 U py 40 -0.048977 1 U d -2
30 -0.043637 1 U d -2
Vector 34 Occ=0.000000D+00 E= 1.147033D-02
MO Center= 1.5D-02, 6.8D-10, 6.8D-10, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.790031 1 U f 0 86 0.612614 1 U f 2
Vector 35 Occ=0.000000D+00 E= 1.147033D-02
MO Center= 1.5D-02, 6.8D-10, 6.8D-10, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.968110 1 U f -1 81 0.249414 1 U f -3
Vector 36 Occ=0.000000D+00 E= 1.253073D-02
MO Center= 4.7D-01, 5.1D-10, 5.1D-10, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.787777 1 U f 1 87 0.610170 1 U f 3
57 -0.053269 1 U d 0 59 -0.030753 1 U d 2
64 0.030297 1 U f 1
Vector 37 Occ=0.000000D+00 E= 1.259927D-02
MO Center= 4.7D-01, 3.9D-10, 4.0D-10, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.998074 1 U f -2 56 0.061541 1 U d -1
Vector 38 Occ=0.000000D+00 E= 1.345977D-02
MO Center= 9.2D-01, -1.2D-12, 2.9D-10, r^2= 1.2D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.786125 1 U f 2 84 -0.609759 1 U f 0
58 -0.094389 1 U d 1 29 0.030780 1 U pz
Vector 39 Occ=0.000000D+00 E= 1.345982D-02
MO Center= 9.2D-01, 2.8D-10, -9.1D-13, r^2= 1.2D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.963461 1 U f -3 83 -0.248074 1 U f -1
55 0.094389 1 U d -2 28 0.030780 1 U py
Vector 40 Occ=0.000000D+00 E= 1.352823D-02
MO Center= 6.7D-01, 3.6D-10, 3.6D-10, r^2= 1.2D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.774149 1 U f 3 85 -0.599612 1 U f 1
91 -0.275864 2 H s 7 0.218486 1 U s
27 0.064644 1 U px 59 -0.054538 1 U d 2
66 -0.048301 1 U f 3 21 0.038745 1 U px
64 0.037416 1 U f 1 90 0.035863 2 H s
Vector 41 Occ=0.000000D+00 E= 1.864298D-02
MO Center= 1.4D+00, 7.2D-11, 7.3D-11, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.150274 2 H s 7 -0.930736 1 U s
27 -0.474047 1 U px 66 0.403568 1 U f 3
64 -0.312566 1 U f 1 59 -0.196343 1 U d 2
21 -0.189393 1 U px 73 0.189521 1 U f 3
90 -0.147691 2 H s 71 -0.146785 1 U f 1
Vector 42 Occ=0.000000D+00 E= 2.046645D-02
MO Center= 1.0D-02, -4.2D-11, -4.2D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.553777 1 U f 1 66 0.428939 1 U f 3
71 0.254200 1 U f 1 73 0.196896 1 U f 3
78 0.183084 1 U f 1 80 0.141812 1 U f 3
85 -0.045133 1 U f 1 87 -0.034971 1 U f 3
Vector 43 Occ=0.000000D+00 E= 2.653248D-02
MO Center= -3.5D-01, 1.1D-10, 1.1D-10, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.057799 2 H s 7 -0.886088 1 U s
27 -0.404399 1 U px 54 -0.300990 1 U d 2
66 -0.278508 1 U f 3 49 -0.264066 1 U d 2
64 0.215756 1 U f 1 52 0.173775 1 U d 0
21 -0.163270 1 U px 47 0.152456 1 U d 0
Vector 44 Occ=0.000000D+00 E= 1.097011D-01
MO Center= 1.9D+00, -1.0D-11, -1.0D-11, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -1.803915 2 H s 90 1.656417 2 H s
6 1.114245 1 U s 7 -0.951529 1 U s
8 0.529661 1 U s 54 -0.442581 1 U d 2
5 -0.272662 1 U s 52 0.255520 1 U d 0
27 0.185769 1 U px 49 -0.171308 1 U d 2
Vector 45 Occ=0.000000D+00 E= 1.559600D-01
MO Center= -3.7D-01, -2.6D-11, -2.6D-11, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 -3.473100 1 U s 6 3.447817 1 U s
91 2.031565 2 H s 90 -1.769623 2 H s
5 -0.908314 1 U s 54 0.434682 1 U d 2
8 0.307799 1 U s 52 -0.250968 1 U d 0
27 -0.219892 1 U px 4 -0.211347 1 U s
Vector 46 Occ=0.000000D+00 E= 1.789341D-01
MO Center= 1.2D-02, -5.0D-11, 1.2D-10, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.692700 1 U pz 23 -1.504062 1 U pz
11 -0.394206 1 U pz 20 0.202683 1 U pz
29 -0.162200 1 U pz 17 -0.111487 1 U pz
14 0.075933 1 U pz 48 0.051507 1 U d 1
65 -0.032327 1 U f 2 97 0.032426 2 H pz
Vector 47 Occ=0.000000D+00 E= 1.789357D-01
MO Center= 1.2D-02, 1.2D-10, -5.1D-11, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.692700 1 U py 22 -1.504061 1 U py
10 -0.394205 1 U py 19 0.202682 1 U py
28 -0.162199 1 U py 16 -0.111487 1 U py
13 0.075933 1 U py 45 -0.051509 1 U d -2
96 0.032426 2 H py 62 0.029775 1 U f -1
Vector 48 Occ=0.000000D+00 E= 2.534668D-01
MO Center= -5.0D-02, -7.1D-11, -7.1D-11, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.919585 1 U d 2 49 -0.758038 1 U d 2
52 -0.530934 1 U d 0 91 -0.503441 2 H s
24 -0.499543 1 U px 47 0.437662 1 U d 0
21 0.397689 1 U px 90 0.392409 2 H s
7 0.348839 1 U s 34 -0.323028 1 U d 2
Vector 49 Occ=0.000000D+00 E= 2.651132D-01
MO Center= 2.4D-02, 1.4D-11, 1.4D-11, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.208421 1 U d -1 46 -0.910826 1 U d -1
31 -0.393085 1 U d -1 36 0.183564 1 U d -1
41 -0.141817 1 U d -1 56 -0.076997 1 U d -1
Vector 50 Occ=0.000000D+00 E= 2.691857D-01
MO Center= 2.4D-02, -2.4D-11, -2.4D-11, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.048558 1 U d 0 47 -0.808444 1 U d 0
54 0.605395 1 U d 2 49 -0.466763 1 U d 2
32 -0.339616 1 U d 0 34 -0.196080 1 U d 2
37 0.162521 1 U d 0 42 -0.110254 1 U d 0
39 0.093833 1 U d 2 57 -0.066361 1 U d 0
Vector 51 Occ=0.000000D+00 E= 2.711779D-01
MO Center= 1.7D-02, 3.5D-12, 9.0D-11, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.202782 1 U d 1 48 -0.943868 1 U d 1
33 -0.402102 1 U d 1 38 0.191320 1 U d 1
43 -0.129944 1 U d 1 58 -0.076444 1 U d 1
26 0.055107 1 U pz 23 -0.041243 1 U pz
79 -0.033710 1 U f 2 77 0.026136 1 U f 0
Vector 52 Occ=0.000000D+00 E= 2.711786D-01
MO Center= 1.7D-02, 9.0D-11, 3.6D-12, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.202782 1 U d -2 45 -0.943867 1 U d -2
30 -0.402101 1 U d -2 35 0.191319 1 U d -2
40 -0.129944 1 U d -2 55 -0.076444 1 U d -2
25 -0.055111 1 U py 22 0.041246 1 U py
74 0.041305 1 U f -3
Vector 53 Occ=0.000000D+00 E= 3.844457D-01
MO Center= -2.5D-02, -6.3D-12, -6.3D-12, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.016526 1 U px 21 -1.471498 1 U px
54 0.785773 1 U d 2 90 -0.724453 2 H s
7 0.532162 1 U s 6 0.495608 1 U s
52 -0.453666 1 U d 0 89 -0.416036 2 H s
91 -0.386061 2 H s 9 -0.317362 1 U px
Vector 54 Occ=0.000000D+00 E= 4.465580D-01
MO Center= 2.0D+00, -5.5D-11, -5.5D-11, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 4.032473 2 H s 91 -1.902903 2 H s
24 -1.646178 1 U px 89 -1.226495 2 H s
6 -1.036119 1 U s 21 0.764792 1 U px
54 -0.696078 1 U d 2 7 0.472104 1 U s
52 0.401881 1 U d 0 80 0.263082 1 U f 3
Vector 55 Occ=0.000000D+00 E= 4.972821D-01
MO Center= 2.7D-01, -3.0D-13, 5.8D-11, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.707476 1 U f 2 77 -0.594395 1 U f 0
97 0.257481 2 H pz 65 -0.234884 1 U f 2
63 0.191885 1 U f 0 72 -0.165652 1 U f 2
70 0.130706 1 U f 0 53 0.117324 1 U d 1
26 -0.093165 1 U pz 23 0.046493 1 U pz
Vector 56 Occ=0.000000D+00 E= 4.972841D-01
MO Center= 2.7D-01, 5.8D-11, -3.0D-13, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.903139 1 U f -3 60 -0.295532 1 U f -3
96 0.257484 2 H py 67 -0.204770 1 U f -3
76 -0.195350 1 U f -1 50 -0.117326 1 U d -2
25 -0.093174 1 U py 62 0.068199 1 U f -1
69 0.050928 1 U f -1 22 0.046500 1 U py
Vector 57 Occ=0.000000D+00 E= 5.153265D-01
MO Center= 2.5D-03, 1.4D-12, 1.5D-12, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.077516 1 U f -2 61 -0.301395 1 U f -2
68 -0.235197 1 U f -2
Vector 58 Occ=0.000000D+00 E= 5.207368D-01
MO Center= 2.3D-03, 5.5D-12, 5.6D-12, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.843657 1 U f 1 80 0.653497 1 U f 3
64 -0.282553 1 U f 1 66 -0.218865 1 U f 3
71 -0.219874 1 U f 1 73 -0.170314 1 U f 3
Vector 59 Occ=0.000000D+00 E= 5.277689D-01
MO Center= 1.5D-02, 7.6D-13, 1.5D-12, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.823885 1 U f 0 79 0.681367 1 U f 2
63 -0.264874 1 U f 0 65 -0.223745 1 U f 2
70 -0.201314 1 U f 0 72 -0.175156 1 U f 2
Vector 60 Occ=0.000000D+00 E= 5.277692D-01
MO Center= 1.5D-02, 1.5D-12, 7.7D-13, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.043186 1 U f -1 62 -0.339085 1 U f -1
69 -0.261750 1 U f -1 74 0.234116 1 U f -3
60 -0.072394 1 U f -3 67 -0.051897 1 U f -3
Vector 61 Occ=0.000000D+00 E= 7.095665D-01
MO Center= -1.4D-01, -8.2D-12, -8.2D-12, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.809067 1 U px 89 -1.702403 2 H s
6 1.205161 1 U s 80 -1.141920 1 U f 3
21 -1.090164 1 U px 78 0.884531 1 U f 1
5 -0.593567 1 U s 54 0.521226 1 U d 2
49 0.327084 1 U d 2 52 -0.300929 1 U d 0
Vector 62 Occ=0.000000D+00 E= 8.624960D-01
MO Center= 1.3D+00, 1.2D-12, 1.3D-11, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.297670 2 H pz 79 -0.665741 1 U f 2
77 0.516999 1 U f 0 26 -0.458448 1 U pz
53 0.355088 1 U d 1 23 0.290434 1 U pz
43 0.162218 1 U d 1 72 0.098085 1 U f 2
94 -0.083459 2 H pz 70 -0.073152 1 U f 0
Vector 63 Occ=0.000000D+00 E= 8.624965D-01
MO Center= 1.3D+00, 1.3D-11, 1.2D-12, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.297670 2 H py 74 -0.816408 1 U f -3
25 -0.458446 1 U py 50 -0.355087 1 U d -2
22 0.290433 1 U py 76 0.209717 1 U f -1
40 -0.162215 1 U d -2 67 0.117897 1 U f -3
60 0.088086 1 U f -3 93 -0.083459 2 H py
Vector 64 Occ=0.000000D+00 E= 9.919591D-01
MO Center= 6.5D-01, 1.9D-11, 1.9D-11, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 -4.324755 1 U s 5 4.102331 1 U s
4 -3.533052 1 U s 24 -2.392531 1 U px
90 2.401594 2 H s 7 1.947116 1 U s
95 -1.463899 2 H px 49 -1.096988 1 U d 2
91 -0.995284 2 H s 21 0.885873 1 U px
Vector 65 Occ=0.000000D+00 E= 1.140314D+00
MO Center= 1.5D-02, 7.7D-12, 7.8D-12, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.919592 1 U d -1 46 -1.889608 1 U d -1
36 1.091016 1 U d -1 51 0.701719 1 U d -1
31 -0.445734 1 U d -1 56 -0.032451 1 U d -1
Vector 66 Occ=0.000000D+00 E= 1.150247D+00
MO Center= 1.4D-02, 1.1D-13, 1.3D-13, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.666101 1 U d 0 47 -1.623571 1 U d 0
44 0.961924 1 U d 2 37 0.940065 1 U d 0
49 -0.937367 1 U d 2 52 0.601619 1 U d 0
39 0.542747 1 U d 2 32 -0.379081 1 U d 0
54 0.347345 1 U d 2 34 -0.218863 1 U d 2
Vector 67 Occ=0.000000D+00 E= 1.174244D+00
MO Center= 1.2D-01, 4.3D-12, -4.1D-11, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.937162 1 U d 1 48 -1.926715 1 U d 1
38 1.117012 1 U d 1 53 0.629651 1 U d 1
33 -0.469703 1 U d 1 97 -0.292888 2 H pz
79 0.113647 1 U f 2 26 0.097482 1 U pz
77 -0.089128 1 U f 0 23 -0.061855 1 U pz
Vector 68 Occ=0.000000D+00 E= 1.174244D+00
MO Center= 1.2D-01, -4.1D-11, 4.4D-12, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.937162 1 U d -2 45 -1.926715 1 U d -2
35 1.117010 1 U d -2 50 0.629652 1 U d -2
30 -0.469702 1 U d -2 96 0.292886 2 H py
74 -0.140055 1 U f -3 25 -0.097481 1 U py
22 0.061855 1 U py 76 0.035265 1 U f -1
Vector 69 Occ=0.000000D+00 E= 1.209195D+00
MO Center= 2.3D-01, 4.3D-11, 4.3D-11, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.575666 1 U d 2 49 -1.478391 1 U d 2
5 1.238161 1 U s 4 -1.148142 1 U s
42 -0.909714 1 U d 0 39 0.889401 1 U d 2
90 -0.881667 2 H s 47 0.853551 1 U d 0
89 0.715384 2 H s 54 0.553006 1 U d 2
Vector 70 Occ=0.000000D+00 E= 1.299847D+00
MO Center= 8.2D-01, -2.5D-11, -2.5D-11, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.285139 1 U s 5 -2.860384 1 U s
24 -2.658421 1 U px 90 2.011335 2 H s
49 -1.866167 1 U d 2 95 -1.685880 2 H px
21 1.195634 1 U px 89 1.084854 2 H s
47 1.077428 1 U d 0 44 0.889645 1 U d 2
Vector 71 Occ=0.000000D+00 E= 1.716543D+00
MO Center= 1.3D-02, -9.0D-13, 3.3D-12, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.428105 1 U pz 23 -3.730732 1 U pz
17 -1.819230 1 U pz 26 1.344606 1 U pz
11 0.291841 1 U pz 72 0.091055 1 U f 2
70 -0.081640 1 U f 0 65 -0.054193 1 U f 2
63 0.049901 1 U f 0 97 -0.042398 2 H pz
Vector 72 Occ=0.000000D+00 E= 1.716543D+00
MO Center= 1.3D-02, 3.2D-12, -9.0D-13, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 4.428105 1 U py 22 -3.730732 1 U py
16 -1.819230 1 U py 25 1.344606 1 U py
10 0.291841 1 U py 67 0.120303 1 U f -3
60 -0.072638 1 U f -3 96 -0.042398 2 H py
74 -0.040535 1 U f -3 28 -0.039792 1 U py
Vector 73 Occ=0.000000D+00 E= 1.862593D+00
MO Center= 6.1D-02, -7.5D-12, -7.5D-12, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 4.100769 1 U px 21 -3.765365 1 U px
24 1.937795 1 U px 15 -1.648903 1 U px
90 -0.678361 2 H s 73 -0.496986 1 U f 3
6 0.387510 1 U s 71 0.384971 1 U f 1
66 0.325776 1 U f 3 54 0.275738 1 U d 2
Vector 74 Occ=0.000000D+00 E= 1.884139D+00
MO Center= 1.4D-02, -2.0D-10, -2.2D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.393357 1 U f -2 61 -0.867663 1 U f -2
75 -0.657973 1 U f -2
Vector 75 Occ=0.000000D+00 E= 1.884156D+00
MO Center= 1.1D-02, -4.3D-12, 2.2D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.108978 1 U f -1 67 0.835718 1 U f -3
62 -0.710748 1 U f -1 60 -0.518227 1 U f -3
76 -0.518250 1 U f -1 74 -0.423407 1 U f -3
19 -0.182636 1 U py 22 0.160856 1 U py
16 0.075005 1 U py 25 -0.068403 1 U py
Vector 76 Occ=0.000000D+00 E= 1.884157D+00
MO Center= 1.1D-02, 2.0D-10, -4.1D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.339795 1 U f 0 63 -0.844934 1 U f 0
77 -0.652092 1 U f 0 72 0.364971 1 U f 2
65 -0.244558 1 U f 2 20 0.182630 1 U pz
23 -0.160850 1 U pz 79 -0.150439 1 U f 2
17 -0.075002 1 U pz 26 0.068401 1 U pz
Vector 77 Occ=0.000000D+00 E= 1.900872D+00
MO Center= -6.5D-03, -2.1D-12, 1.2D-11, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.346659 1 U f 2 65 -0.841144 1 U f 2
79 -0.685522 1 U f 2 70 -0.382404 1 U f 0
20 -0.372889 1 U pz 23 0.338234 1 U pz
63 0.224565 1 U f 0 77 0.220708 1 U f 0
17 0.154858 1 U pz 26 -0.150762 1 U pz
Vector 78 Occ=0.000000D+00 E= 1.900872D+00
MO Center= -6.5D-03, 1.2D-11, -2.2D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.126963 1 U f -3 69 -0.830468 1 U f -1
60 -0.692621 1 U f -3 74 -0.594275 1 U f -3
62 0.527475 1 U f -1 76 0.406804 1 U f -1
19 -0.372891 1 U py 22 0.338236 1 U py
16 0.154858 1 U py 25 -0.150762 1 U py
Vector 79 Occ=0.000000D+00 E= 1.914168D+00
MO Center= 1.4D-02, 1.3D-12, 1.3D-12, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.095488 1 U f 1 73 0.848564 1 U f 3
64 -0.697569 1 U f 1 66 -0.540336 1 U f 3
78 -0.513980 1 U f 1 80 -0.398127 1 U f 3
Vector 80 Occ=0.000000D+00 E= 2.019521D+00
MO Center= 2.8D-01, -1.2D-11, -1.2D-11, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 2.083263 1 U px 21 -1.920200 1 U px
73 0.984587 1 U f 3 15 -0.818883 1 U px
71 -0.762656 1 U f 1 24 0.687437 1 U px
66 -0.591833 1 U f 3 89 -0.566884 2 H s
80 -0.507656 1 U f 3 95 -0.509768 2 H px
Vector 81 Occ=0.000000D+00 E= 2.611787D+00
MO Center= 1.7D+00, -2.6D-12, -2.6D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.046523 2 H s 88 -1.642359 2 H s
90 -1.105394 2 H s 18 1.012103 1 U px
49 -0.860045 1 U d 2 95 -0.854295 2 H px
4 0.822330 1 U s 21 -0.679579 1 U px
24 -0.669990 1 U px 5 -0.577966 1 U s
Vector 82 Occ=0.000000D+00 E= 3.778231D+00
MO Center= 2.0D+00, 8.0D-13, 2.3D-13, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.258098 2 H py 96 -0.844933 2 H py
74 0.194295 1 U f -3 25 0.183978 1 U py
22 -0.137525 1 U py 50 0.126496 1 U d -2
45 0.083593 1 U d -2 19 0.057854 1 U py
67 -0.051570 1 U f -3 76 -0.050112 1 U f -1
Vector 83 Occ=0.000000D+00 E= 3.778231D+00
MO Center= 2.0D+00, 2.3D-13, 8.0D-13, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.258098 2 H pz 97 -0.844933 2 H pz
26 0.183978 1 U pz 79 0.158598 1 U f 2
23 -0.137525 1 U pz 53 -0.126496 1 U d 1
77 -0.122917 1 U f 0 48 -0.083593 1 U d 1
20 0.057854 1 U pz 11 0.045697 1 U pz
Vector 84 Occ=0.000000D+00 E= 3.979557D+00
MO Center= 1.9D+00, 4.6D-11, 4.6D-11, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.514171 1 U d 2 95 1.476131 2 H px
24 1.397647 1 U px 34 -1.399079 1 U d 2
92 -1.325288 2 H px 90 -1.251540 2 H s
6 1.210920 1 U s 37 -0.874207 1 U d 0
32 0.807758 1 U d 0 89 -0.601900 2 H s
Vector 85 Occ=0.000000D+00 E= 4.786191D+00
MO Center= 1.5D-02, -1.7D-12, -1.7D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -11.790468 1 U d -1 31 10.909607 1 U d -1
41 -2.488750 1 U d -1 46 1.098811 1 U d -1
51 -0.312232 1 U d -1
Vector 86 Occ=0.000000D+00 E= 4.790256D+00
MO Center= 1.5D-02, -7.0D-13, -6.8D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -10.211614 1 U d 0 32 9.448536 1 U d 0
39 -5.895670 1 U d 2 34 5.455107 1 U d 2
42 -2.155136 1 U d 0 44 -1.244267 1 U d 2
47 0.952758 1 U d 0 49 0.550074 1 U d 2
52 -0.270839 1 U d 0 54 -0.156369 1 U d 2
Vector 87 Occ=0.000000D+00 E= 4.827202D+00
MO Center= 2.1D-02, 1.2D-13, -1.0D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -11.811609 1 U d 1 33 10.926982 1 U d 1
43 -2.501442 1 U d 1 48 1.118099 1 U d 1
53 -0.303013 1 U d 1 97 0.054697 2 H pz
35 -0.026703 1 U d -2 79 -0.025794 1 U f 2
Vector 88 Occ=0.000000D+00 E= 4.827202D+00
MO Center= 2.1D-02, -1.1D-10, -3.6D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -11.811609 1 U d -2 30 10.926982 1 U d -2
40 -2.501442 1 U d -2 45 1.118099 1 U d -2
50 -0.303013 1 U d -2 96 -0.054697 2 H py
74 0.031451 1 U f -3 38 0.026703 1 U d 1
Vector 89 Occ=0.000000D+00 E= 4.881509D+00
MO Center= 6.2D-02, 5.1D-11, 5.1D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -10.203573 1 U d 2 34 9.431461 1 U d 2
37 5.891028 1 U d 0 32 -5.445249 1 U d 0
44 -2.208953 1 U d 2 42 1.275338 1 U d 0
49 1.140609 1 U d 2 47 -0.658530 1 U d 0
6 0.354092 1 U s 24 0.335162 1 U px
Vector 90 Occ=0.000000D+00 E= 6.937155D+00
MO Center= 1.5D-02, 1.7D-11, 2.5D-13, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.709355 1 U py 10 6.234622 1 U py
19 -5.862644 1 U py 13 -3.145806 1 U py
22 2.510319 1 U py 25 -0.667376 1 U py
96 0.030817 2 H py 35 0.025442 1 U d -2
Vector 91 Occ=0.000000D+00 E= 6.937155D+00
MO Center= 1.5D-02, 3.8D-13, 1.7D-11, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 6.709355 1 U pz 11 6.234622 1 U pz
20 -5.862644 1 U pz 14 -3.145806 1 U pz
23 2.510319 1 U pz 26 -0.667376 1 U pz
97 0.030817 2 H pz 38 -0.025442 1 U d 1
Vector 92 Occ=0.000000D+00 E= 7.143847D+00
MO Center= 2.7D-02, -6.4D-12, -6.4D-12, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.894086 1 U px 9 6.342902 1 U px
18 -6.259403 1 U px 12 -3.237500 1 U px
21 2.989746 1 U px 24 -1.150379 1 U px
90 0.533092 2 H s 6 -0.254252 1 U s
54 -0.181297 1 U d 2 5 0.128090 1 U s
Vector 93 Occ=0.000000D+00 E= 2.802970D+01
MO Center= 1.5D-02, 5.3D-14, -1.5D-12, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.146670 1 U pz 17 6.861570 1 U pz
11 -6.161585 1 U pz 20 -4.170411 1 U pz
23 1.514903 1 U pz 26 -0.392092 1 U pz
13 -0.252737 1 U py 16 -0.170911 1 U py
10 0.153475 1 U py 19 0.103878 1 U py
Vector 94 Occ=0.000000D+00 E= 2.802970D+01
MO Center= 1.5D-02, -1.6D-12, -2.2D-14, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.146670 1 U py 16 6.861570 1 U py
10 -6.161585 1 U py 19 -4.170411 1 U py
22 1.514903 1 U py 25 -0.392092 1 U py
14 0.252737 1 U pz 17 0.170911 1 U pz
11 -0.153475 1 U pz 20 -0.103878 1 U pz
Vector 95 Occ=0.000000D+00 E= 2.829273D+01
MO Center= 1.7D-02, 4.3D-13, 4.3D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.127259 1 U px 15 7.092696 1 U px
9 -6.061975 1 U px 18 -4.477735 1 U px
21 1.810598 1 U px 24 -0.658969 1 U px
90 0.289746 2 H s 6 -0.129724 1 U s
54 -0.104872 1 U d 2 5 0.074306 1 U s
Vector 96 Occ=0.000000D+00 E= 8.736308D+01
MO Center= 1.5D-02, -2.6D-14, -2.6D-14, r^2= 7.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 4.064279 1 U s 1 -2.185763 1 U s
2 1.480998 1 U s 4 -1.091501 1 U s
5 0.728839 1 U s 6 -0.241417 1 U s
7 0.135123 1 U s 89 -0.059262 2 H s
95 0.055866 2 H px 24 0.044345 1 U px
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.217541D+01
MO Center= 1.5D-02, 1.6D-13, 1.5D-13, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.982727 1 U s 2 -0.063727 1 U s
1 -0.052256 1 U s
Vector 2 Occ=1.000000D+00 E=-7.609250D+00
MO Center= 1.5D-02, 3.9D-13, -2.7D-15, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.599934 1 U pz 17 -0.355911 1 U pz
20 -0.076944 1 U pz
Vector 3 Occ=1.000000D+00 E=-7.609249D+00
MO Center= 1.5D-02, 7.9D-15, 3.8D-13, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.599934 1 U py 16 -0.355911 1 U py
19 -0.076944 1 U py
Vector 4 Occ=1.000000D+00 E=-7.536673D+00
MO Center= 1.5D-02, 1.2D-13, 1.2D-13, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.595916 1 U px 15 -0.353476 1 U px
18 -0.077530 1 U px
Vector 5 Occ=1.000000D+00 E=-3.925507D+00
MO Center= 1.5D-02, 3.6D-13, 3.6D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.879059 1 U d 0 39 0.507516 1 U d 2
42 -0.028707 1 U d 0 32 -0.027964 1 U d 0
Vector 6 Occ=1.000000D+00 E=-3.915062D+00
MO Center= 1.5D-02, -7.7D-14, -7.9D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.011570 1 U d -1 41 -0.033990 1 U d -1
31 -0.029129 1 U d -1
Vector 7 Occ=1.000000D+00 E=-3.860076D+00
MO Center= 1.5D-02, 2.7D-14, 2.1D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.001399 1 U d -2 40 -0.036556 1 U d -2
38 0.031739 1 U d 1
Vector 8 Occ=1.000000D+00 E=-3.860076D+00
MO Center= 1.5D-02, 2.3D-13, 3.9D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.001399 1 U d 1 43 -0.036556 1 U d 1
35 -0.031739 1 U d -2
Vector 9 Occ=1.000000D+00 E=-3.853384D+00
MO Center= 1.4D-02, 6.8D-14, 6.4D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.865456 1 U d 2 37 -0.499663 1 U d 0
44 -0.031258 1 U d 2 4 0.029695 1 U s
Vector 10 Occ=1.000000D+00 E=-1.986422D+00
MO Center= 1.1D-02, 3.0D-12, 3.0D-12, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.041082 1 U s 1 -0.556225 1 U s
2 0.524496 1 U s 5 0.465738 1 U s
3 -0.061365 1 U s 34 -0.048416 1 U d 2
39 0.032160 1 U d 2 32 0.027954 1 U d 0
Vector 11 Occ=1.000000D+00 E=-9.907000D-01
MO Center= 9.1D-03, 2.4D-12, -1.7D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.662572 1 U py 10 0.484777 1 U py
19 0.469583 1 U py 16 -0.260242 1 U py
25 0.150912 1 U py
Vector 12 Occ=1.000000D+00 E=-9.906997D-01
MO Center= 9.1D-03, -1.7D-12, 2.4D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.662572 1 U pz 11 0.484777 1 U pz
20 0.469584 1 U pz 17 -0.260242 1 U pz
26 0.150912 1 U pz
Vector 13 Occ=1.000000D+00 E=-9.509993D-01
MO Center= 4.6D-02, 4.2D-12, 4.2D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.667703 1 U px 9 0.472022 1 U px
18 0.424361 1 U px 15 -0.241739 1 U px
24 0.149821 1 U px 89 0.042414 2 H s
88 0.027605 2 H s
Vector 14 Occ=1.000000D+00 E=-3.323849D-01
MO Center= 1.6D+00, -3.5D-12, -3.5D-12, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.365478 2 H s 89 0.322306 2 H s
6 0.277091 1 U s 4 -0.266598 1 U s
88 0.185298 2 H s 5 -0.182253 1 U s
21 -0.181872 1 U px 49 0.133662 1 U d 2
1 0.121985 1 U s 9 -0.115764 1 U px
Vector 15 Occ=0.000000D+00 E=-1.253531D-01
MO Center= 7.9D-03, -2.4D-11, -2.4D-11, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.656977 1 U s 6 0.525053 1 U s
5 -0.461995 1 U s 54 -0.333703 1 U d 2
4 -0.216760 1 U s 52 0.192693 1 U d 0
1 0.138930 1 U s 2 -0.123281 1 U s
21 0.121359 1 U px 49 -0.097015 1 U d 2
Vector 16 Occ=0.000000D+00 E=-6.328321D-02
MO Center= -4.9D-03, -5.8D-11, -5.8D-11, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.657485 1 U d 0 54 0.379598 1 U d 2
47 0.183130 1 U d 0 42 0.177279 1 U d 0
32 0.136488 1 U d 0 49 0.105738 1 U d 2
44 0.102354 1 U d 2 34 0.078804 1 U d 2
37 0.027678 1 U d 0
Vector 17 Occ=0.000000D+00 E=-6.304944D-02
MO Center= -4.7D-03, 2.6D-11, 2.5D-11, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.769673 1 U d -1 46 0.202843 1 U d -1
41 0.199010 1 U d -1 31 0.155491 1 U d -1
36 0.029860 1 U d -1 56 0.025660 1 U d -1
Vector 18 Occ=0.000000D+00 E=-1.852966D-02
MO Center= 3.3D-02, -3.1D-12, -3.5D-10, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.673972 1 U d 1 48 0.287508 1 U d 1
43 0.207568 1 U d 1 33 0.170007 1 U d 1
58 0.101187 1 U d 1 29 -0.035227 1 U pz
38 0.033218 1 U d 1
Vector 19 Occ=0.000000D+00 E=-1.852930D-02
MO Center= 3.3D-02, -3.5D-10, -3.9D-12, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.673966 1 U d -2 45 0.287514 1 U d -2
40 0.207568 1 U d -2 30 0.170008 1 U d -2
55 0.101187 1 U d -2 28 0.035229 1 U py
35 0.033217 1 U d -2
Vector 20 Occ=0.000000D+00 E=-7.570152D-03
MO Center= -7.0D-02, 4.0D-10, 4.0D-10, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.011203 1 U s 91 -0.991921 2 H s
54 0.493794 1 U d 2 27 -0.293848 1 U px
52 -0.285090 1 U d 0 90 -0.279354 2 H s
6 0.258459 1 U s 21 0.205795 1 U px
8 -0.154779 1 U s 5 -0.150013 1 U s
Vector 21 Occ=0.000000D+00 E= 1.263899D-02
MO Center= 1.2D+00, 3.3D-12, -1.9D-11, r^2= 6.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.955069 1 U pz 23 -0.303725 1 U pz
26 0.278908 1 U pz 58 -0.159316 1 U d 1
11 -0.080825 1 U pz 20 0.070305 1 U pz
86 0.053969 1 U f 2 84 -0.044985 1 U f 0
17 -0.038012 1 U pz 53 0.033853 1 U d 1
Vector 22 Occ=0.000000D+00 E= 1.263919D-02
MO Center= 1.2D+00, -2.2D-11, 3.2D-12, r^2= 6.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.955069 1 U py 22 -0.303717 1 U py
25 0.278900 1 U py 55 0.159322 1 U d -2
10 -0.080823 1 U py 19 0.070302 1 U py
81 0.068616 1 U f -3 16 -0.038010 1 U py
50 -0.033855 1 U d -2 45 -0.029635 1 U d -2
Vector 23 Occ=0.000000D+00 E= 1.392701D-02
MO Center= 4.6D+00, 1.6D-10, 1.6D-10, r^2= 5.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.608262 1 U s 59 0.600540 1 U d 2
27 0.431247 1 U px 57 -0.346722 1 U d 0
90 -0.311654 2 H s 54 0.258330 1 U d 2
91 -0.184451 2 H s 52 -0.149146 1 U d 0
6 0.105766 1 U s 21 0.069251 1 U px
Vector 24 Occ=0.000000D+00 E= 1.997357D-02
MO Center= -8.1D-01, 1.4D-10, 6.5D-12, r^2= 9.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.982208 1 U d -2 28 -0.161380 1 U py
50 -0.099259 1 U d -2 22 0.053916 1 U py
45 -0.050459 1 U d -2 25 -0.049585 1 U py
81 0.036103 1 U f -3 40 -0.032837 1 U d -2
30 -0.028235 1 U d -2
Vector 25 Occ=0.000000D+00 E= 1.997359D-02
MO Center= -8.1D-01, 6.1D-12, 1.4D-10, r^2= 9.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.982209 1 U d 1 29 0.161374 1 U pz
53 -0.099260 1 U d 1 23 -0.053916 1 U pz
48 -0.050459 1 U d 1 26 0.049584 1 U pz
43 -0.032837 1 U d 1 86 -0.031594 1 U f 2
33 -0.028235 1 U d 1
Vector 26 Occ=0.000000D+00 E= 2.066972D-02
MO Center= -4.0D-01, 1.9D-10, 1.9D-10, r^2= 9.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.999440 1 U d -1 51 -0.057796 1 U d -1
82 -0.055371 1 U f -2 46 -0.033290 1 U d -1
Vector 27 Occ=0.000000D+00 E= 2.069840D-02
MO Center= -3.8D-01, 7.2D-11, 7.4D-11, r^2= 9.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.865595 1 U d 0 59 0.499756 1 U d 2
52 -0.048036 1 U d 0 85 0.041613 1 U f 1
87 0.032232 1 U f 3 47 -0.029660 1 U d 0
54 -0.027735 1 U d 2
Vector 28 Occ=0.000000D+00 E= 2.219660D-02
MO Center= -5.0D+00, 5.1D-11, 5.0D-11, r^2= 8.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.585900 1 U f 3 27 -0.512367 1 U px
85 -0.453843 1 U f 1 91 0.447221 2 H s
7 -0.425638 1 U s 59 0.374203 1 U d 2
57 -0.216047 1 U d 0 54 -0.173724 1 U d 2
52 0.100299 1 U d 0 90 0.084301 2 H s
Vector 29 Occ=0.000000D+00 E= 2.257697D-02
MO Center= -4.3D-01, 9.3D-12, -1.9D-12, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.958390 1 U f -3 83 -0.273644 1 U f -1
28 -0.059584 1 U py 55 -0.049237 1 U d -2
22 0.028334 1 U py 25 -0.026395 1 U py
Vector 30 Occ=0.000000D+00 E= 2.257697D-02
MO Center= -4.3D-01, -1.4D-12, 8.7D-12, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.803231 1 U f 2 84 -0.590096 1 U f 0
29 -0.059582 1 U pz 58 0.049238 1 U d 1
23 0.028335 1 U pz 26 -0.026395 1 U pz
Vector 31 Occ=0.000000D+00 E= 2.280403D-02
MO Center= 4.1D-01, -7.6D-11, -7.8D-11, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.789283 1 U f 1 87 0.611551 1 U f 3
57 -0.045225 1 U d 0 59 -0.026228 1 U d 2
Vector 32 Occ=0.000000D+00 E= 2.280452D-02
MO Center= 4.3D-01, -3.4D-11, -3.4D-11, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.998359 1 U f -2 56 0.055053 1 U d -1
Vector 33 Occ=0.000000D+00 E= 2.286378D-02
MO Center= 2.5D+00, -3.0D-11, -3.0D-11, r^2= 8.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.501340 1 U f 3 59 -0.439080 1 U d 2
27 0.436213 1 U px 8 0.411990 1 U s
85 -0.388599 1 U f 1 91 -0.266615 2 H s
57 0.253520 1 U d 0 54 0.206337 1 U d 2
90 -0.176298 2 H s 7 0.118586 1 U s
Vector 34 Occ=0.000000D+00 E= 2.294843D-02
MO Center= 1.5D-02, -1.9D-10, -1.7D-10, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.959317 1 U f -1 81 0.273848 1 U f -3
62 0.041883 1 U f -1
Vector 35 Occ=0.000000D+00 E= 2.294843D-02
MO Center= 1.5D-02, -1.6D-10, -1.9D-10, r^2= 1.3D+02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.803960 1 U f 0 86 0.590704 1 U f 2
63 0.034585 1 U f 0 65 0.026189 1 U f 2
Vector 36 Occ=0.000000D+00 E= 2.343014D-02
MO Center= -2.8D+00, -1.4D-10, -1.4D-10, r^2= 6.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.085440 1 U s 8 -0.923077 1 U s
27 0.643560 1 U px 91 -0.616389 2 H s
6 -0.289628 1 U s 59 0.228504 1 U d 2
90 0.170978 2 H s 87 0.162055 1 U f 3
57 -0.131932 1 U d 0 85 -0.125538 1 U f 1
Vector 37 Occ=0.000000D+00 E= 3.336896D-02
MO Center= 1.5D-02, -2.0D-12, -1.6D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.534958 1 U f 0 65 0.406630 1 U f 2
77 0.246506 1 U f 0 70 0.237780 1 U f 0
79 0.191135 1 U f 2 72 0.179476 1 U f 2
84 -0.053329 1 U f 0 86 -0.042535 1 U f 2
Vector 38 Occ=0.000000D+00 E= 3.336900D-02
MO Center= 1.5D-02, -1.8D-12, -1.7D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.649064 1 U f -1 76 0.302060 1 U f -1
69 0.287499 1 U f -1 60 0.173907 1 U f -3
67 0.078074 1 U f -3 74 0.077830 1 U f -3
83 -0.066284 1 U f -1
Vector 39 Occ=0.000000D+00 E= 5.978221D-02
MO Center= 1.5D+00, -2.9D-11, -2.9D-11, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.651816 2 H s 90 -1.162387 2 H s
8 -0.501134 1 U s 54 0.438598 1 U d 2
6 -0.327134 1 U s 66 0.315114 1 U f 3
27 -0.252208 1 U px 52 -0.253225 1 U d 0
64 -0.244087 1 U f 1 24 0.180468 1 U px
Vector 40 Occ=0.000000D+00 E= 6.921966D-02
MO Center= 2.5D-02, -6.0D-12, -5.9D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.527075 1 U f 1 66 0.408270 1 U f 3
71 0.245012 1 U f 1 78 0.241717 1 U f 1
73 0.189786 1 U f 3 80 0.187232 1 U f 3
52 -0.032184 1 U d 0
Vector 41 Occ=0.000000D+00 E= 7.857155D-02
MO Center= 2.4D-02, 3.0D-13, 3.8D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.662091 1 U f -2 75 0.313399 1 U f -2
68 0.309452 1 U f -2 51 0.036253 1 U d -1
Vector 42 Occ=0.000000D+00 E= 9.021694D-02
MO Center= 3.6D-02, -1.8D-12, -1.2D-12, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.617532 1 U f -3 74 0.320491 1 U f -3
67 0.285860 1 U f -3 62 -0.163808 1 U f -1
22 0.148153 1 U py 25 -0.110648 1 U py
76 -0.088092 1 U f -1 65 -0.086180 1 U f 2
69 -0.074903 1 U f -1 63 0.065856 1 U f 0
Vector 43 Occ=0.000000D+00 E= 9.021695D-02
MO Center= 3.6D-02, -2.6D-12, -3.1D-12, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.507664 1 U f 2 63 -0.387885 1 U f 0
79 0.265905 1 U f 2 72 0.234270 1 U f 2
77 -0.199426 1 U f 0 70 -0.180120 1 U f 0
23 0.148169 1 U pz 26 -0.110664 1 U pz
60 0.104839 1 U f -3 74 0.054411 1 U f -3
Vector 44 Occ=0.000000D+00 E= 1.066244D-01
MO Center= 6.0D-01, 2.7D-12, 2.8D-12, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.897485 1 U s 7 -1.687658 1 U s
90 0.946881 2 H s 91 -0.825047 2 H s
5 -0.584903 1 U s 8 0.482980 1 U s
66 0.329662 1 U f 3 54 -0.265691 1 U d 2
64 -0.255355 1 U f 1 80 0.212156 1 U f 3
Vector 45 Occ=0.000000D+00 E= 1.316677D-01
MO Center= 2.2D-02, 9.1D-13, -2.2D-11, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -1.708166 1 U pz 23 1.620336 1 U pz
11 0.398684 1 U pz 20 -0.381537 1 U pz
29 0.256313 1 U pz 17 0.201712 1 U pz
79 0.093789 1 U f 2 14 -0.083044 1 U pz
77 -0.073649 1 U f 0 72 -0.062944 1 U f 2
Vector 46 Occ=0.000000D+00 E= 1.316695D-01
MO Center= 2.2D-02, -2.2D-11, 8.9D-13, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -1.708168 1 U py 22 1.620335 1 U py
10 0.398684 1 U py 19 -0.381532 1 U py
28 0.256309 1 U py 16 0.201709 1 U py
74 0.115656 1 U f -3 13 -0.083044 1 U py
67 -0.072091 1 U f -3 60 -0.063058 1 U f -3
Vector 47 Occ=0.000000D+00 E= 1.435108D-01
MO Center= -9.6D-02, 1.1D-11, 1.1D-11, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.928775 1 U s 7 -2.793630 1 U s
91 1.906861 2 H s 90 -1.725160 2 H s
5 -0.825748 1 U s 54 0.766800 1 U d 2
52 -0.442747 1 U d 0 49 -0.238162 1 U d 2
66 -0.202347 1 U f 3 4 -0.179157 1 U s
Vector 48 Occ=0.000000D+00 E= 1.798454D-01
MO Center= 1.9D-02, 2.4D-11, 2.4D-11, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.975495 1 U d 0 52 -0.926872 1 U d 0
49 0.563190 1 U d 2 54 -0.535147 1 U d 2
32 0.435775 1 U d 0 34 0.251589 1 U d 2
37 -0.230826 1 U d 0 39 -0.133264 1 U d 2
42 0.082684 1 U d 0 57 0.071413 1 U d 0
Vector 49 Occ=0.000000D+00 E= 1.819729D-01
MO Center= 1.8D-02, -1.7D-11, -1.7D-11, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.133670 1 U d -1 51 -1.063368 1 U d -1
31 0.506902 1 U d -1 36 -0.269899 1 U d -1
41 0.092435 1 U d -1 56 0.081401 1 U d -1
Vector 50 Occ=0.000000D+00 E= 2.201465D-01
MO Center= 1.1D-01, -4.5D-10, -4.5D-10, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.352910 1 U s 91 -1.311252 2 H s
6 -1.059558 1 U s 90 1.058978 2 H s
49 -0.914914 1 U d 2 54 0.687580 1 U d 2
47 0.528206 1 U d 0 52 -0.396952 1 U d 0
34 -0.382724 1 U d 2 5 0.288980 1 U s
Vector 51 Occ=0.000000D+00 E= 2.244917D-01
MO Center= 1.0D-02, -4.3D-13, 5.0D-10, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -1.131391 1 U d 1 48 1.110230 1 U d 1
33 0.480705 1 U d 1 38 -0.260928 1 U d 1
58 0.080354 1 U d 1 43 0.073747 1 U d 1
26 0.042765 1 U pz 97 -0.038887 2 H pz
23 -0.032336 1 U pz
Vector 52 Occ=0.000000D+00 E= 2.244927D-01
MO Center= 1.0D-02, 5.0D-10, 3.1D-13, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 -1.131394 1 U d -2 45 1.110227 1 U d -2
30 0.480703 1 U d -2 35 -0.260926 1 U d -2
55 0.080354 1 U d -2 40 0.073747 1 U d -2
25 -0.042763 1 U py 96 0.038886 2 H py
22 0.032334 1 U py
Vector 53 Occ=0.000000D+00 E= 3.568951D-01
MO Center= 2.3D-01, -2.2D-13, -2.3D-13, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.097969 1 U px 21 -1.577083 1 U px
90 -1.263607 2 H s 54 0.604852 1 U d 2
6 0.474879 1 U s 7 0.444066 1 U s
9 -0.348650 1 U px 52 -0.349209 1 U d 0
18 0.342377 1 U px 80 0.323042 1 U f 3
Vector 54 Occ=0.000000D+00 E= 4.293945D-01
MO Center= 1.5D-02, 5.2D-12, 5.3D-12, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.847625 1 U f 0 79 0.663091 1 U f 2
63 -0.287755 1 U f 0 70 -0.288521 1 U f 0
65 -0.228458 1 U f 2 72 -0.226780 1 U f 2
Vector 55 Occ=0.000000D+00 E= 4.293945D-01
MO Center= 1.5D-02, 5.3D-12, 5.2D-12, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.043288 1 U f -1 62 -0.356827 1 U f -1
69 -0.355970 1 U f -1 74 0.264024 1 U f -3
67 -0.089213 1 U f -3 60 -0.087579 1 U f -3
Vector 56 Occ=0.000000D+00 E= 4.529069D-01
MO Center= 1.9D+00, -7.2D-11, -7.2D-11, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 3.839022 2 H s 91 -1.899386 2 H s
24 -1.453059 1 U px 89 -1.188241 2 H s
6 -1.086291 1 U s 21 0.636320 1 U px
7 0.622388 1 U s 54 -0.581648 1 U d 2
80 0.340992 1 U f 3 52 0.335815 1 U d 0
Vector 57 Occ=0.000000D+00 E= 4.833868D-01
MO Center= 2.5D-01, -4.0D-12, 5.0D-11, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.736418 1 U f 2 77 -0.580499 1 U f 0
65 -0.307345 1 U f 2 72 -0.266941 1 U f 2
63 0.239554 1 U f 0 70 0.209916 1 U f 0
97 0.204628 2 H pz 26 0.085360 1 U pz
23 -0.070731 1 U pz 48 0.057088 1 U d 1
Vector 58 Occ=0.000000D+00 E= 4.833877D-01
MO Center= 2.5D-01, 5.0D-11, -3.9D-12, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.909893 1 U f -3 60 -0.377596 1 U f -3
67 -0.329422 1 U f -3 76 -0.226681 1 U f -1
96 0.204630 2 H py 62 0.096272 1 U f -1
25 0.085354 1 U py 69 0.082480 1 U f -1
22 -0.070727 1 U py 45 -0.057087 1 U d -2
Vector 59 Occ=0.000000D+00 E= 4.893194D-01
MO Center= 2.4D-02, 2.1D-11, 2.2D-11, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.844139 1 U f 1 80 0.653864 1 U f 3
64 -0.299983 1 U f 1 71 -0.273722 1 U f 1
66 -0.232367 1 U f 3 73 -0.212024 1 U f 3
Vector 60 Occ=0.000000D+00 E= 4.902047D-01
MO Center= 2.4D-02, 4.5D-12, 4.6D-12, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.068268 1 U f -2 61 -0.380409 1 U f -2
68 -0.355557 1 U f -2
Vector 61 Occ=0.000000D+00 E= 6.628513D-01
MO Center= -2.2D-02, -7.0D-13, -6.9D-13, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.048410 1 U px 89 -1.832507 2 H s
6 1.361121 1 U s 21 -1.255574 1 U px
80 -1.151517 1 U f 3 78 0.891956 1 U f 1
5 -0.638275 1 U s 54 0.499311 1 U d 2
49 0.467194 1 U d 2 52 -0.288277 1 U d 0
Vector 62 Occ=0.000000D+00 E= 8.494997D-01
MO Center= 1.4D+00, -3.2D-13, 1.2D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.304308 2 H pz 79 -0.641875 1 U f 2
26 -0.497928 1 U pz 77 0.497971 1 U f 0
53 0.345474 1 U d 1 23 0.304694 1 U pz
43 0.196851 1 U d 1 72 0.119561 1 U f 2
70 -0.093409 1 U f 0 94 -0.085056 2 H pz
Vector 63 Occ=0.000000D+00 E= 8.495001D-01
MO Center= 1.4D+00, 1.2D-11, -3.1D-13, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.304308 2 H py 74 -0.786749 1 U f -3
25 -0.497927 1 U py 50 -0.345475 1 U d -2
22 0.304693 1 U py 76 0.202502 1 U f -1
40 -0.196850 1 U d -2 67 0.147062 1 U f -3
93 -0.085056 2 H py 60 0.072026 1 U f -3
Vector 64 Occ=0.000000D+00 E= 9.941667D-01
MO Center= 6.8D-01, 1.6D-11, 1.6D-11, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 -4.243195 1 U s 5 4.027489 1 U s
4 -3.509559 1 U s 90 2.399708 2 H s
24 -2.366333 1 U px 7 1.948197 1 U s
95 -1.470358 2 H px 49 -1.059438 1 U d 2
91 -1.000544 2 H s 21 0.845189 1 U px
Vector 65 Occ=0.000000D+00 E= 1.115834D+00
MO Center= 1.3D-02, 4.4D-12, 4.4D-12, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.693924 1 U d 0 47 -1.588899 1 U d 0
37 1.036202 1 U d 0 44 0.977960 1 U d 2
49 -0.917316 1 U d 2 39 0.598232 1 U d 2
52 0.560982 1 U d 0 32 -0.456065 1 U d 0
54 0.323880 1 U d 2 34 -0.263299 1 U d 2
Vector 66 Occ=0.000000D+00 E= 1.117078D+00
MO Center= 1.3D-02, -3.6D-12, -3.6D-12, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.958989 1 U d -1 46 -1.832277 1 U d -1
36 1.207151 1 U d -1 51 0.646826 1 U d -1
31 -0.535358 1 U d -1 56 -0.030862 1 U d -1
Vector 67 Occ=0.000000D+00 E= 1.177073D+00
MO Center= 1.3D-01, -5.3D-13, -2.4D-11, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.962027 1 U d 1 48 -1.883159 1 U d 1
38 1.202360 1 U d 1 53 0.576758 1 U d 1
33 -0.536823 1 U d 1 97 -0.310776 2 H pz
79 0.127134 1 U f 2 77 -0.098621 1 U f 0
26 0.094681 1 U pz 20 -0.035051 1 U pz
Vector 68 Occ=0.000000D+00 E= 1.177074D+00
MO Center= 1.3D-01, -2.4D-11, -6.0D-13, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.962027 1 U d -2 45 -1.883160 1 U d -2
35 1.202358 1 U d -2 50 0.576759 1 U d -2
30 -0.536822 1 U d -2 96 0.310776 2 H py
74 -0.155820 1 U f -3 25 -0.094680 1 U py
76 0.040115 1 U f -1 19 0.035051 1 U py
Vector 69 Occ=0.000000D+00 E= 1.207921D+00
MO Center= 1.0D-01, 2.1D-11, 2.1D-11, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -1.798288 1 U d 2 44 1.757211 1 U d 2
39 1.099175 1 U d 2 47 1.038221 1 U d 0
42 -1.014505 1 U d 0 89 0.903710 2 H s
5 0.744181 1 U s 6 -0.671265 1 U s
37 -0.634597 1 U d 0 4 -0.540676 1 U s
Vector 70 Occ=0.000000D+00 E= 1.286656D+00
MO Center= 9.6D-01, -1.7D-11, -1.7D-11, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.497565 1 U s 5 -3.064745 1 U s
24 -2.589136 1 U px 90 2.133287 2 H s
95 -1.711628 2 H px 49 -1.527951 1 U d 2
21 1.112455 1 U px 47 0.882154 1 U d 0
89 0.882186 2 H s 1 -0.719068 1 U s
Vector 71 Occ=0.000000D+00 E= 1.717373D+00
MO Center= 1.7D-02, 1.4D-13, 9.9D-12, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.418944 1 U pz 23 -3.664207 1 U pz
17 -1.829705 1 U pz 26 1.278353 1 U pz
11 0.296913 1 U pz 72 0.119705 1 U f 2
70 -0.107915 1 U f 0 65 -0.083096 1 U f 2
63 0.072616 1 U f 0 97 -0.051415 2 H pz
Vector 72 Occ=0.000000D+00 E= 1.717374D+00
MO Center= 1.7D-02, 9.8D-12, 1.6D-13, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 4.418946 1 U py 22 -3.664210 1 U py
16 -1.829706 1 U py 25 1.278355 1 U py
10 0.296912 1 U py 67 0.158616 1 U f -3
60 -0.108292 1 U f -3 96 -0.051414 2 H py
28 -0.039574 1 U py 74 -0.029786 1 U f -3
Vector 73 Occ=0.000000D+00 E= 1.886894D+00
MO Center= 1.5D-02, -2.3D-13, -1.2D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.085893 1 U f 0 72 0.835551 1 U f 2
63 -0.713454 1 U f 0 65 -0.548585 1 U f 2
77 -0.475266 1 U f 0 79 -0.365467 1 U f 2
20 0.040698 1 U pz 23 -0.032615 1 U pz
Vector 74 Occ=0.000000D+00 E= 1.886894D+00
MO Center= 1.5D-02, -1.2D-12, -1.9D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.325535 1 U f -1 62 -0.870596 1 U f -1
76 -0.579967 1 U f -1 67 0.346795 1 U f -3
60 -0.228090 1 U f -3 74 -0.151924 1 U f -3
19 -0.040677 1 U py 22 0.032596 1 U py
Vector 75 Occ=0.000000D+00 E= 1.887263D+00
MO Center= 6.4D-02, -8.1D-12, -8.2D-12, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 4.012305 1 U px 21 -3.663462 1 U px
24 1.918294 1 U px 15 -1.624900 1 U px
90 -0.697474 2 H s 73 -0.536452 1 U f 3
6 0.450257 1 U s 71 0.415541 1 U f 1
66 0.360440 1 U f 3 64 -0.279201 1 U f 1
Vector 76 Occ=0.000000D+00 E= 1.927305D+00
MO Center= 1.7D-02, 1.6D-12, 1.6D-12, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.085490 1 U f 1 73 0.840818 1 U f 3
64 -0.711350 1 U f 1 66 -0.551011 1 U f 3
78 -0.488408 1 U f 1 80 -0.378320 1 U f 3
Vector 77 Occ=0.000000D+00 E= 1.934146D+00
MO Center= 1.7D-02, 2.6D-13, 2.8D-13, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.370775 1 U f -2 61 -0.902825 1 U f -2
75 -0.613030 1 U f -2
Vector 78 Occ=0.000000D+00 E= 1.956678D+00
MO Center= 2.0D-03, -1.1D-12, 2.4D-11, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.090620 1 U f 2 70 -0.837043 1 U f 0
65 -0.711624 1 U f 2 20 -0.570259 1 U pz
63 0.546685 1 U f 0 79 -0.534841 1 U f 2
23 0.510724 1 U pz 77 0.410512 1 U f 0
17 0.239779 1 U pz 26 -0.220854 1 U pz
Vector 79 Occ=0.000000D+00 E= 1.956678D+00
MO Center= 2.0D-03, 2.5D-11, -9.6D-13, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.329609 1 U f -3 60 -0.867973 1 U f -3
74 -0.652063 1 U f -3 19 -0.570253 1 U py
22 0.510719 1 U py 69 -0.349619 1 U f -1
16 0.239776 1 U py 62 0.227806 1 U f -1
25 -0.220852 1 U py 76 0.171437 1 U f -1
Vector 80 Occ=0.000000D+00 E= 2.048123D+00
MO Center= 3.3D-01, -2.6D-11, -2.6D-11, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 2.248921 1 U px 21 -2.053838 1 U px
73 0.940030 1 U f 3 15 -0.893292 1 U px
24 0.751276 1 U px 71 -0.728141 1 U f 1
89 -0.634927 2 H s 66 -0.582169 1 U f 3
95 -0.490213 2 H px 80 -0.473489 1 U f 3
Vector 81 Occ=0.000000D+00 E= 2.604174D+00
MO Center= 1.7D+00, -2.0D-12, -2.0D-12, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.016769 2 H s 88 -1.626557 2 H s
90 -1.123195 2 H s 18 1.093812 1 U px
49 -0.846676 1 U d 2 95 -0.844265 2 H px
4 0.824118 1 U s 21 -0.754180 1 U px
24 -0.622429 1 U px 5 -0.580330 1 U s
Vector 82 Occ=0.000000D+00 E= 3.740443D+00
MO Center= 2.0D+00, 2.2D-13, -4.8D-13, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.257965 2 H pz 97 -0.843293 2 H pz
26 0.185745 1 U pz 79 0.157949 1 U f 2
23 -0.142118 1 U pz 53 -0.124313 1 U d 1
77 -0.122274 1 U f 0 48 -0.084172 1 U d 1
20 0.063759 1 U pz 11 0.044153 1 U pz
Vector 83 Occ=0.000000D+00 E= 3.740443D+00
MO Center= 2.0D+00, -4.8D-13, 2.2D-13, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.257965 2 H py 96 -0.843293 2 H py
74 0.193390 1 U f -3 25 0.185745 1 U py
22 -0.142118 1 U py 50 0.124313 1 U d -2
45 0.084172 1 U d -2 19 0.063759 1 U py
67 -0.052808 1 U f -3 76 -0.049992 1 U f -1
Vector 84 Occ=0.000000D+00 E= 3.972108D+00
MO Center= 1.9D+00, 4.1D-11, 4.1D-11, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.482118 2 H px 39 1.446150 1 U d 2
24 1.412237 1 U px 34 -1.337379 1 U d 2
92 -1.325849 2 H px 90 -1.237383 2 H s
6 1.219585 1 U s 37 -0.834936 1 U d 0
32 0.772137 1 U d 0 89 -0.639777 2 H s
Vector 85 Occ=0.000000D+00 E= 4.809100D+00
MO Center= 1.5D-02, -2.2D-13, -2.1D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -10.201644 1 U d 0 32 9.442819 1 U d 0
39 -5.889859 1 U d 2 34 5.451756 1 U d 2
42 -2.138754 1 U d 0 44 -1.234797 1 U d 2
47 0.933201 1 U d 0 49 0.538777 1 U d 2
52 -0.263746 1 U d 0 54 -0.152272 1 U d 2
Vector 86 Occ=0.000000D+00 E= 4.817537D+00
MO Center= 1.5D-02, -4.7D-13, -4.5D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -11.778953 1 U d -1 31 10.903041 1 U d -1
41 -2.467785 1 U d -1 46 1.075711 1 U d -1
51 -0.304050 1 U d -1
Vector 87 Occ=0.000000D+00 E= 4.878735D+00
MO Center= 2.2D-02, 7.0D-13, -8.7D-11, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -11.802780 1 U d 1 33 10.922031 1 U d 1
43 -2.485024 1 U d 1 48 1.101414 1 U d 1
53 -0.295483 1 U d 1 35 -0.114732 1 U d -2
30 0.106171 1 U d -2 97 0.056408 2 H pz
79 -0.027328 1 U f 2
Vector 88 Occ=0.000000D+00 E= 4.878735D+00
MO Center= 2.2D-02, -8.8D-11, -1.0D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -11.802780 1 U d -2 30 10.922031 1 U d -2
40 -2.485024 1 U d -2 45 1.101415 1 U d -2
50 -0.295483 1 U d -2 38 0.114732 1 U d 1
33 -0.106171 1 U d 1 96 -0.056408 2 H py
74 0.033466 1 U f -3
Vector 89 Occ=0.000000D+00 E= 4.934705D+00
MO Center= 6.2D-02, 3.9D-11, 3.9D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -10.201557 1 U d 2 34 9.432874 1 U d 2
37 5.889808 1 U d 0 32 -5.446014 1 U d 0
44 -2.191325 1 U d 2 42 1.265149 1 U d 0
49 1.112404 1 U d 2 47 -0.642241 1 U d 0
6 0.358457 1 U s 24 0.325476 1 U px
Vector 90 Occ=0.000000D+00 E= 6.980722D+00
MO Center= 1.5D-02, -8.0D-14, 1.6D-11, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 6.698743 1 U pz 11 6.238779 1 U pz
20 -5.846806 1 U pz 14 -3.154977 1 U pz
23 2.492941 1 U pz 26 -0.657652 1 U pz
97 0.031144 2 H pz 38 -0.026792 1 U d 1
Vector 91 Occ=0.000000D+00 E= 6.980722D+00
MO Center= 1.5D-02, 1.6D-11, 1.9D-14, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.698743 1 U py 10 6.238779 1 U py
19 -5.846806 1 U py 13 -3.154977 1 U py
22 2.492941 1 U py 25 -0.657653 1 U py
96 0.031144 2 H py 35 0.026792 1 U d -2
Vector 92 Occ=0.000000D+00 E= 7.210217D+00
MO Center= 2.6D-02, -5.7D-12, -5.7D-12, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.884136 1 U px 9 6.349570 1 U px
18 -6.247374 1 U px 12 -3.250125 1 U px
21 2.978434 1 U px 24 -1.144846 1 U px
90 0.530223 2 H s 6 -0.256654 1 U s
54 -0.179961 1 U d 2 5 0.131455 1 U s
Vector 93 Occ=0.000000D+00 E= 2.805350D+01
MO Center= 1.5D-02, 5.1D-16, -1.3D-12, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.147174 1 U pz 17 6.867514 1 U pz
11 -6.157732 1 U pz 20 -4.172255 1 U pz
23 1.513753 1 U pz 26 -0.391046 1 U pz
13 -0.030360 1 U py
Vector 94 Occ=0.000000D+00 E= 2.805350D+01
MO Center= 1.5D-02, -1.3D-12, -7.3D-15, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.147174 1 U py 16 6.867514 1 U py
10 -6.157732 1 U py 19 -4.172255 1 U py
22 1.513753 1 U py 25 -0.391046 1 U py
14 0.030360 1 U pz
Vector 95 Occ=0.000000D+00 E= 2.834133D+01
MO Center= 1.7D-02, 3.7D-13, 3.7D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.123641 1 U px 15 7.098262 1 U px
9 -6.053998 1 U px 18 -4.479297 1 U px
21 1.809670 1 U px 24 -0.658469 1 U px
90 0.289587 2 H s 6 -0.130205 1 U s
54 -0.104753 1 U d 2 5 0.074742 1 U s
Vector 96 Occ=0.000000D+00 E= 8.735475D+01
MO Center= 1.5D-02, -2.6D-14, -2.6D-14, r^2= 7.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 4.064345 1 U s 1 -2.185731 1 U s
2 1.480963 1 U s 4 -1.091542 1 U s
5 0.728734 1 U s 6 -0.241304 1 U s
7 0.135098 1 U s 89 -0.059214 2 H s
95 0.055851 2 H px 24 0.044284 1 U px
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 6 8 7 5 9 10
overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.999 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 12 11 13 14 41 43 42 15 17 19
overlap 1.000 1.000 1.000 0.989 0.984 0.938 0.938 0.945 0.948 0.976
alpha 21 22 23 24 25 26 27 28 29 30
beta 18 16 36 21 22 20 37 38 26 27
overlap 0.976 0.954 0.867 0.923 0.923 0.666 0.935 0.935 0.995 0.995
alpha 31 32 33 34 35 36 37 38 39 40
beta 23 25 24 35 34 31 32 30 29 33
overlap 0.697 0.962 0.962 0.996 0.996 0.999 1.000 0.985 0.985 0.695
alpha 41 42 43 44 45 46 47 48 49 50
beta 39 40 20 44 47 45 46 50 49 48
overlap 0.729 0.996 0.600 0.788 0.882 0.981 0.981 0.859 0.951 0.958
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 56 57 58 60 59 54 55
overlap 0.976 0.976 0.959 0.985 0.974 0.974 0.984 0.996 0.994 0.994
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 66 65 67 68 69 70
overlap 0.993 0.998 0.998 0.998 0.998 0.999 0.999 0.999 0.979 0.980
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 75 77 74 73 78 79 76 80
overlap 0.998 0.998 0.998 0.999 0.926 0.926 0.925 0.925 0.999 0.998
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 83 82 84 86 85 87 88 89 91
overlap 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 91 92 93 94 95 96
beta 90 92 93 94 95 96
overlap 1.000 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 6.0043 (Exact = 6.0000)
center of mass
--------------
x = 0.04376448 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 13.726738119328 0.000000000000
0.000000000000 0.000000000000 13.726738119328
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -18.000000 -14.000000 33.000000
1 1 0 0 -2.173808 -3.381742 -3.420127 4.628061
1 0 1 0 0.000000 0.000000 -0.000000 0.000000
1 0 0 1 0.000000 0.000000 -0.000000 0.000000
2 2 0 0 -31.461207 -25.418367 -19.955242 13.912403
2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000
2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 2 0 -24.784663 -16.535599 -8.249064 0.000000
2 0 1 1 0.000000 0.000000 0.000000 0.000000
2 0 0 2 -24.784985 -16.535917 -8.249068 0.000000
Task times cpu: 133.5s wall: 134.0s
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-m06-2x-172630.movecs
Output is written to : homo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 48 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.30438218605686573
Task times cpu: 2.3s wall: 2.3s
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-m06-2x-172630.movecs
Output is written to : lumo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 49 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.13023565784016278
Task times cpu: 2.3s wall: 2.3s
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-m06-2x-172630.movecs
Output is written to : homo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 44 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.39083394267954219
Task times cpu: 2.3s wall: 2.3s
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-m06-2x-172630.movecs
Output is written to : lumo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 45 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.16165674333065358
Task times cpu: 2.3s wall: 2.4s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 40 58
current total bytes 0 0
maximum total bytes 360936 48832376
maximum total K-bytes 361 48833
maximum total M-bytes 1 49
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
and R. J. Harrison
"NWChem: Past, present, and future
J. Chem. Phys. 152, 184102 (2020)
doi:10.1063/5.0004997
AUTHORS
-------
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
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, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis,
A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 1055.2s wall: 1061.5s
# MYMACHINENAME: Eric Bylaska - arrow10.emsl.pnl.gov :MYMACHINENAME
##################### end nwoutput #######################
All requests to Arrows were successful.
KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.